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 1qox_1_C DATA FIRST_RESID 2 DATA SEQUENCE SIHMFPSDFK WGVATAAYQI EGAYNEDGRG MSIWDTFAHT PGKVKNGDNG DATA SEQUENCE NVACDSYHRV EEDVQLLKDL GVKVYRFSIS WPRVLPQGTG EVNRAGLDYY DATA SEQUENCE HRLVDELLAN GIEPFCTLYH WDLPQALQDQ GGWGSRITID AFAEYAELMF DATA SEQUENCE KELGGKIKQW ITFNEPWCMA FLSNYLGVHA PGNKDLQLAI DVSHHLLVAH DATA SEQUENCE GRAVTLFREL GISGEIGIAP NTSWAVPYRR TKEDMEACLR VNGWSGDWYL DATA SEQUENCE DPIYFGEYPK FMLDWYENLG YKPPIVDGDM ELIHQPIDFI GINYYTSSMN DATA SEQUENCE RYNPGEAGGM LSSEAISMGA PKTDIGWEIY AEGLYDLLRY TADKYGNPTL DATA SEQUENCE YITENGACYN DGLSLDGRIH DQRRIDYLAM HLIQASRAIE DGINLKGYME DATA SEQUENCE WSLMDNFEWA EGYGMRFGLV HVDYDTLVRT PKDSFYWYKG VISRGWLDL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.393 174.600 -0.344 0.000 1.055 2 S CA 0.000 58.098 58.200 -0.171 0.000 1.107 2 S CB 0.000 63.088 63.200 -0.186 0.000 0.593 3 I N 6.019 126.403 120.570 -0.311 0.000 2.337 3 I HA 0.304 4.475 4.170 0.001 0.000 0.291 3 I C -0.033 175.878 176.117 -0.343 0.000 1.046 3 I CA -0.352 60.807 61.300 -0.235 0.000 1.324 3 I CB 0.502 38.374 38.000 -0.213 0.000 1.409 3 I HN 0.559 nan 8.210 nan 0.000 0.494 4 H N 7.140 126.268 119.070 0.096 0.000 2.685 4 H HA 0.288 4.845 4.556 0.001 0.000 0.286 4 H C -0.229 175.115 175.328 0.027 0.000 1.102 4 H CA -0.786 55.265 56.048 0.005 0.000 1.254 4 H CB 1.189 30.971 29.762 0.033 0.000 1.397 4 H HN 0.462 nan 8.280 nan 0.000 0.473 5 M N 2.779 122.368 119.600 -0.019 0.000 2.255 5 M HA 0.316 4.796 4.480 0.001 0.000 0.336 5 M C -1.313 174.850 176.300 -0.229 0.000 1.135 5 M CA -0.083 55.230 55.300 0.022 0.000 1.145 5 M CB 0.312 32.894 32.600 -0.029 0.000 1.473 5 M HN 0.314 nan 8.290 nan 0.000 0.462 6 F N 3.051 123.048 119.950 0.078 0.000 2.565 6 F HA 0.576 5.104 4.527 0.001 0.000 0.313 6 F C -2.036 173.772 175.800 0.014 0.000 1.091 6 F CA -1.859 56.082 58.000 -0.098 0.000 0.915 6 F CB 1.351 40.252 39.000 -0.165 0.000 1.208 6 F HN 0.474 nan 8.300 nan 0.000 0.453 7 P HA -0.012 nan 4.420 nan 0.000 0.266 7 P C 0.588 178.053 177.300 0.275 0.000 1.193 7 P CA 0.387 63.611 63.100 0.207 0.000 0.770 7 P CB 0.861 32.698 31.700 0.230 0.000 0.836 8 S N 1.676 117.504 115.700 0.214 0.000 2.383 8 S HA -0.164 4.307 4.470 0.001 0.000 0.229 8 S C 1.158 175.888 174.600 0.215 0.000 1.030 8 S CA 1.709 60.034 58.200 0.209 0.000 1.002 8 S CB -0.730 62.559 63.200 0.148 0.000 0.829 8 S HN 0.645 nan 8.310 nan 0.000 0.467 9 D N -0.373 120.144 120.400 0.194 0.000 2.370 9 D HA 0.000 4.641 4.640 0.001 0.000 0.230 9 D C 0.063 176.467 176.300 0.174 0.000 1.143 9 D CA -0.446 53.651 54.000 0.162 0.000 0.834 9 D CB -0.625 40.247 40.800 0.120 0.000 0.944 9 D HN 0.354 nan 8.370 nan 0.000 0.504 10 F N 2.219 122.192 119.950 0.037 0.000 2.538 10 F HA 0.146 4.673 4.527 0.001 0.000 0.371 10 F C 0.706 176.395 175.800 -0.185 0.000 1.087 10 F CA -0.377 57.557 58.000 -0.109 0.000 1.250 10 F CB 0.731 39.589 39.000 -0.236 0.000 1.110 10 F HN -0.297 nan 8.300 nan 0.000 0.570 11 K N 7.004 127.019 120.400 -0.641 0.000 2.219 11 K HA 0.065 4.385 4.320 0.001 0.000 0.280 11 K C -1.217 175.124 176.600 -0.431 0.000 1.104 11 K CA -0.150 55.913 56.287 -0.372 0.000 0.925 11 K CB 0.298 32.669 32.500 -0.216 0.000 1.261 11 K HN 0.577 nan 8.250 nan 0.000 0.445 12 W N 1.572 122.846 121.300 -0.043 0.000 2.287 12 W HA 0.342 5.003 4.660 0.002 0.000 0.313 12 W C 0.887 177.433 176.519 0.044 0.000 1.267 12 W CA -0.111 57.261 57.345 0.044 0.000 1.201 12 W CB 1.380 30.818 29.460 -0.037 0.000 1.196 12 W HN 0.633 nan 8.180 nan 0.000 0.536 13 G N 0.562 109.602 108.800 0.400 0.000 2.682 13 G HA2 0.620 4.580 3.960 0.001 0.000 0.303 13 G HA3 0.620 4.580 3.960 0.001 0.000 0.303 13 G C -2.073 173.041 174.900 0.356 0.000 1.341 13 G CA -0.721 44.548 45.100 0.281 0.000 0.784 13 G HN 0.492 nan 8.290 nan 0.000 0.497 14 V N -1.155 118.926 119.914 0.278 0.000 3.147 14 V HA 0.899 5.019 4.120 0.001 0.000 0.306 14 V C -0.867 175.355 176.094 0.213 0.000 1.209 14 V CA 0.085 62.535 62.300 0.251 0.000 1.023 14 V CB 1.896 33.889 31.823 0.283 0.000 1.059 14 V HN 1.983 nan 8.190 nan 0.000 0.435 15 A N 2.630 125.525 122.820 0.124 0.000 2.469 15 A HA 1.039 5.359 4.320 0.001 0.000 0.299 15 A C -0.308 177.222 177.584 -0.090 0.000 1.098 15 A CA 0.068 52.154 52.037 0.083 0.000 0.737 15 A CB 2.194 21.325 19.000 0.219 0.000 1.312 15 A HN 1.585 nan 8.150 nan 0.000 0.414 16 T N -2.390 112.153 114.554 -0.018 0.000 2.696 16 T HA 0.887 5.237 4.350 0.001 0.000 0.291 16 T C -0.528 174.239 174.700 0.112 0.000 1.095 16 T CA -0.181 61.857 62.100 -0.104 0.000 1.026 16 T CB 1.443 70.331 68.868 0.033 0.000 1.390 16 T HN 2.267 nan 8.240 nan 0.000 0.513 17 A N -0.363 122.478 122.820 0.035 0.000 2.455 17 A HA 0.882 5.202 4.320 0.001 0.000 0.300 17 A C 1.132 178.697 177.584 -0.032 0.000 1.040 17 A CA -0.338 51.611 52.037 -0.148 0.000 0.697 17 A CB 1.096 19.734 19.000 -0.602 0.000 1.265 17 A HN 1.629 nan 8.150 nan 0.000 0.407 18 A N 1.235 124.099 122.820 0.073 0.000 1.863 18 A HA -0.228 4.092 4.320 0.001 0.000 0.218 18 A C 1.818 179.476 177.584 0.123 0.000 1.233 18 A CA 2.534 54.690 52.037 0.199 0.000 0.655 18 A CB -1.332 17.848 19.000 0.300 0.000 0.839 18 A HN 1.638 nan 8.150 nan 0.000 0.454 19 Y N 0.794 121.093 120.300 -0.001 0.000 2.403 19 Y HA -0.165 4.386 4.550 0.001 0.000 0.291 19 Y C 2.502 178.249 175.900 -0.255 0.000 1.143 19 Y CA 2.007 60.054 58.100 -0.087 0.000 1.257 19 Y CB -0.200 38.255 38.460 -0.008 0.000 0.984 19 Y HN 0.505 nan 8.280 nan 0.000 0.550 20 Q N -0.630 118.983 119.800 -0.313 0.000 2.245 20 Q HA -0.011 4.329 4.340 0.001 0.000 0.201 20 Q C 1.904 177.793 176.000 -0.184 0.000 0.955 20 Q CA 1.687 57.272 55.803 -0.364 0.000 0.870 20 Q CB 0.182 28.689 28.738 -0.384 0.000 0.945 20 Q HN 0.751 nan 8.270 nan 0.000 0.461 21 I N -4.280 116.220 120.570 -0.116 0.000 4.338 21 I HA 0.147 4.317 4.170 0.001 0.000 0.315 21 I C 1.581 177.677 176.117 -0.035 0.000 1.262 21 I CA -0.062 61.215 61.300 -0.038 0.000 1.298 21 I CB 0.076 38.083 38.000 0.012 0.000 1.257 21 I HN -0.138 nan 8.210 nan 0.000 0.444 22 E N 2.487 122.673 120.200 -0.024 0.000 2.035 22 E HA 0.029 4.379 4.350 0.001 0.000 0.204 22 E C 1.438 177.963 176.600 -0.126 0.000 1.025 22 E CA 1.693 58.074 56.400 -0.032 0.000 0.835 22 E CB -0.460 29.245 29.700 0.009 0.000 0.764 22 E HN 0.701 nan 8.360 nan 0.000 0.457 23 G N -0.139 108.552 108.800 -0.182 0.000 2.632 23 G HA2 -0.147 3.813 3.960 0.001 0.000 0.224 23 G HA3 -0.147 3.813 3.960 0.001 0.000 0.224 23 G C 0.238 175.020 174.900 -0.197 0.000 1.341 23 G CA 0.039 45.036 45.100 -0.171 0.000 0.880 23 G HN 1.107 nan 8.290 nan 0.000 0.566 24 A N -2.297 120.443 122.820 -0.135 0.000 2.640 24 A HA -0.003 4.318 4.320 0.001 0.000 0.300 24 A C 1.199 178.653 177.584 -0.217 0.000 1.499 24 A CA 2.312 54.226 52.037 -0.206 0.000 0.759 24 A CB -2.047 16.637 19.000 -0.528 0.000 1.048 24 A HN 2.596 nan 8.150 nan 0.000 0.450 25 Y N -1.145 119.055 120.300 -0.166 0.000 2.333 25 Y HA 0.055 4.605 4.550 0.001 0.000 0.290 25 Y C 1.140 177.015 175.900 -0.042 0.000 1.144 25 Y CA 1.379 59.437 58.100 -0.071 0.000 1.228 25 Y CB -0.243 38.243 38.460 0.042 0.000 0.985 25 Y HN 0.428 nan 8.280 nan 0.000 0.542 26 N N 1.115 119.263 118.700 -0.920 0.000 2.538 26 N HA 0.161 4.901 4.740 0.001 0.000 0.291 26 N C -1.402 173.896 175.510 -0.353 0.000 1.323 26 N CA -0.157 52.438 53.050 -0.758 0.000 0.934 26 N CB 0.037 37.891 38.487 -1.054 0.000 1.255 26 N HN 0.562 nan 8.380 nan 0.000 0.509 27 E N -0.513 119.524 120.200 -0.272 0.000 2.336 27 E HA 0.246 4.596 4.350 0.001 0.000 0.267 27 E C -0.780 175.748 176.600 -0.121 0.000 0.906 27 E CA -0.769 55.539 56.400 -0.153 0.000 0.781 27 E CB 1.204 30.849 29.700 -0.091 0.000 1.261 27 E HN 0.068 nan 8.360 nan 0.000 0.436 28 D N 0.949 121.340 120.400 -0.015 0.000 2.701 28 D HA -0.204 4.437 4.640 0.001 0.000 0.235 28 D C 0.668 176.981 176.300 0.021 0.000 1.155 28 D CA 1.602 55.627 54.000 0.041 0.000 0.649 28 D CB -1.268 39.618 40.800 0.143 0.000 1.050 28 D HN 0.964 nan 8.370 nan 0.000 0.425 29 G N 0.308 109.102 108.800 -0.010 0.000 2.160 29 G HA2 -0.404 3.556 3.960 0.001 0.000 0.251 29 G HA3 -0.404 3.556 3.960 0.001 0.000 0.251 29 G C 0.344 175.243 174.900 -0.002 0.000 1.008 29 G CA 0.524 45.623 45.100 -0.001 0.000 0.724 29 G HN 0.661 nan 8.290 nan 0.000 0.514 30 R N 0.544 121.019 120.500 -0.042 0.000 2.442 30 R HA 0.475 4.816 4.340 0.001 0.000 0.291 30 R C 1.057 177.348 176.300 -0.015 0.000 1.069 30 R CA 0.373 56.460 56.100 -0.022 0.000 1.022 30 R CB 0.126 30.379 30.300 -0.078 0.000 0.976 30 R HN 0.316 nan 8.270 nan 0.000 0.443 31 G N 3.688 112.501 108.800 0.021 0.000 2.476 31 G HA2 0.259 4.220 3.960 0.001 0.000 0.286 31 G HA3 0.259 4.220 3.960 0.001 0.000 0.286 31 G C -0.078 174.848 174.900 0.042 0.000 1.177 31 G CA -0.823 44.285 45.100 0.013 0.000 0.870 31 G HN 0.457 nan 8.290 nan 0.000 0.528 32 M N 0.896 120.526 119.600 0.050 0.000 2.243 32 M HA 0.244 4.724 4.480 0.001 0.000 0.341 32 M C 0.877 177.207 176.300 0.050 0.000 1.130 32 M CA -0.277 55.081 55.300 0.098 0.000 1.162 32 M CB 0.981 33.651 32.600 0.116 0.000 1.497 32 M HN 0.649 nan 8.290 nan 0.000 0.456 33 S N 2.096 117.834 115.700 0.063 0.000 2.739 33 S HA 0.574 5.044 4.470 0.001 0.000 0.306 33 S C 1.163 175.765 174.600 0.003 0.000 1.115 33 S CA -0.941 57.278 58.200 0.032 0.000 0.985 33 S CB 0.944 64.190 63.200 0.076 0.000 1.133 33 S HN 0.733 nan 8.310 nan 0.000 0.541 34 I N -2.872 117.695 120.570 -0.005 0.000 2.454 34 I HA 0.030 4.200 4.170 0.001 0.000 0.254 34 I C 1.660 177.676 176.117 -0.167 0.000 1.156 34 I CA 0.996 62.245 61.300 -0.084 0.000 1.433 34 I CB -0.403 37.528 38.000 -0.116 0.000 1.082 34 I HN 0.626 nan 8.210 nan 0.000 0.432 35 W N 2.158 123.369 121.300 -0.150 0.000 2.518 35 W HA -0.028 4.632 4.660 0.001 0.000 0.273 35 W C 1.958 178.272 176.519 -0.342 0.000 1.247 35 W CA 1.110 58.308 57.345 -0.246 0.000 1.288 35 W CB -0.127 29.049 29.460 -0.474 0.000 1.107 35 W HN 0.164 nan 8.180 nan 0.000 0.586 36 D N -0.996 119.301 120.400 -0.172 0.000 2.097 36 D HA -0.169 4.471 4.640 0.001 0.000 0.197 36 D C 2.107 178.252 176.300 -0.259 0.000 0.984 36 D CA 2.117 55.991 54.000 -0.210 0.000 0.826 36 D CB -0.419 40.410 40.800 0.048 0.000 0.973 36 D HN -0.071 nan 8.370 nan 0.000 0.460 37 T N 0.090 114.627 114.554 -0.029 0.000 2.674 37 T HA -0.169 4.182 4.350 0.001 0.000 0.265 37 T C 1.622 176.352 174.700 0.051 0.000 1.039 37 T CA 0.726 62.857 62.100 0.052 0.000 1.150 37 T CB -0.537 68.357 68.868 0.043 0.000 0.864 37 T HN 0.094 nan 8.240 nan 0.000 0.427 38 F N 2.174 122.030 119.950 -0.156 0.000 2.069 38 F HA -0.085 4.442 4.527 0.001 0.000 0.298 38 F C 2.540 178.323 175.800 -0.029 0.000 1.113 38 F CA 1.231 59.124 58.000 -0.179 0.000 1.214 38 F CB -0.748 37.960 39.000 -0.488 0.000 0.978 38 F HN 0.145 nan 8.300 nan 0.000 0.474 39 A N -1.021 121.913 122.820 0.190 0.000 1.972 39 A HA -0.238 4.083 4.320 0.001 0.000 0.219 39 A C 1.884 179.512 177.584 0.075 0.000 1.169 39 A CA 1.963 54.115 52.037 0.191 0.000 0.635 39 A CB -1.408 17.734 19.000 0.235 0.000 0.810 39 A HN 0.702 nan 8.150 nan 0.000 0.446 40 H N -0.937 118.161 119.070 0.046 0.000 2.529 40 H HA 0.033 4.590 4.556 0.001 0.000 0.277 40 H C 0.047 175.359 175.328 -0.028 0.000 0.999 40 H CA 0.349 56.401 56.048 0.006 0.000 1.256 40 H CB 0.102 29.875 29.762 0.019 0.000 1.402 40 H HN 0.324 nan 8.280 nan 0.000 0.566 41 T N 3.359 117.928 114.554 0.025 0.000 2.779 41 T HA 0.101 4.451 4.350 0.001 0.000 0.296 41 T C -2.341 172.305 174.700 -0.090 0.000 0.938 41 T CA -1.391 60.672 62.100 -0.062 0.000 1.119 41 T CB 1.134 69.903 68.868 -0.165 0.000 0.891 41 T HN 0.059 nan 8.240 nan 0.000 0.526 42 P HA 0.188 nan 4.420 nan 0.000 0.261 42 P C 1.090 178.350 177.300 -0.067 0.000 1.183 42 P CA 0.884 63.962 63.100 -0.037 0.000 0.761 42 P CB 0.267 31.956 31.700 -0.020 0.000 0.785 43 G N 2.864 111.633 108.800 -0.053 0.000 2.199 43 G HA2 -0.266 3.695 3.960 0.001 0.000 0.254 43 G HA3 -0.266 3.695 3.960 0.001 0.000 0.254 43 G C 1.257 176.096 174.900 -0.102 0.000 0.982 43 G CA 0.010 45.077 45.100 -0.056 0.000 0.632 43 G HN 0.443 nan 8.290 nan 0.000 0.529 44 K N -0.330 119.942 120.400 -0.214 0.000 2.137 44 K HA 0.343 4.663 4.320 0.001 0.000 0.202 44 K C 1.100 177.611 176.600 -0.149 0.000 1.052 44 K CA 0.945 56.975 56.287 -0.428 0.000 0.961 44 K CB 0.208 32.021 32.500 -1.145 0.000 0.741 44 K HN 0.423 nan 8.250 nan 0.000 0.452 45 V N 1.758 121.666 119.914 -0.011 0.000 2.680 45 V HA 0.211 4.332 4.120 0.001 0.000 0.309 45 V C 0.007 176.164 176.094 0.104 0.000 1.052 45 V CA -1.329 61.065 62.300 0.157 0.000 0.908 45 V CB 2.184 34.193 31.823 0.311 0.000 1.001 45 V HN 0.057 nan 8.190 nan 0.000 0.431 46 K N 3.751 124.208 120.400 0.095 0.000 2.472 46 K HA -0.009 4.311 4.320 0.001 0.000 0.280 46 K C 0.817 177.459 176.600 0.071 0.000 1.028 46 K CA 0.593 56.920 56.287 0.067 0.000 1.045 46 K CB -0.034 32.496 32.500 0.049 0.000 0.902 46 K HN 0.802 nan 8.250 nan 0.000 0.478 47 N N 2.454 121.192 118.700 0.064 0.000 2.900 47 N HA -0.211 4.529 4.740 0.001 0.000 0.240 47 N C 0.502 176.059 175.510 0.079 0.000 0.953 47 N CA 1.430 54.521 53.050 0.068 0.000 0.950 47 N CB -1.370 37.163 38.487 0.077 0.000 1.102 47 N HN 0.999 nan 8.380 nan 0.000 0.593 48 G N 0.007 108.860 108.800 0.088 0.000 2.149 48 G HA2 -0.262 3.698 3.960 0.001 0.000 0.235 48 G HA3 -0.262 3.698 3.960 0.001 0.000 0.235 48 G C -0.380 174.604 174.900 0.140 0.000 1.018 48 G CA 0.394 45.552 45.100 0.096 0.000 0.728 48 G HN 0.475 nan 8.290 nan 0.000 0.508 49 D N 0.654 121.166 120.400 0.186 0.000 2.357 49 D HA 0.513 5.154 4.640 0.001 0.000 0.242 49 D C 0.764 177.238 176.300 0.290 0.000 1.153 49 D CA 0.719 54.877 54.000 0.263 0.000 0.918 49 D CB 0.848 41.810 40.800 0.270 0.000 1.181 49 D HN 0.725 nan 8.370 nan 0.000 0.435 50 N N -2.685 116.070 118.700 0.092 0.000 2.708 50 N HA 0.393 5.134 4.740 0.001 0.000 0.257 50 N C 0.030 175.084 175.510 -0.760 0.000 1.373 50 N CA -1.075 51.771 53.050 -0.341 0.000 0.843 50 N CB 0.810 39.218 38.487 -0.132 0.000 1.503 50 N HN 0.202 nan 8.380 nan 0.000 0.504 51 G N -0.405 107.675 108.800 -1.200 0.000 3.379 51 G HA2 -0.025 3.935 3.960 0.001 0.000 0.253 51 G HA3 -0.025 3.935 3.960 0.001 0.000 0.253 51 G C 0.169 174.635 174.900 -0.723 0.000 1.262 51 G CA -0.307 44.001 45.100 -1.320 0.000 0.959 51 G HN 0.536 nan 8.290 nan 0.000 0.524 52 N N 0.229 118.637 118.700 -0.486 0.000 2.069 52 N HA -0.127 4.613 4.740 0.001 0.000 0.191 52 N C 2.102 177.554 175.510 -0.097 0.000 1.031 52 N CA 1.379 54.199 53.050 -0.384 0.000 0.852 52 N CB -0.001 38.280 38.487 -0.343 0.000 1.018 52 N HN 0.277 nan 8.380 nan 0.000 0.423 53 V N -0.852 118.994 119.914 -0.113 0.000 3.013 53 V HA 0.383 4.503 4.120 0.001 0.000 0.238 53 V C 1.316 177.355 176.094 -0.091 0.000 1.161 53 V CA 0.679 62.941 62.300 -0.063 0.000 1.170 53 V CB -0.481 31.321 31.823 -0.035 0.000 0.917 53 V HN 0.406 nan 8.190 nan 0.000 0.478 54 A N 0.182 122.948 122.820 -0.089 0.000 5.236 54 A HA -0.396 3.924 4.320 0.001 0.000 0.326 54 A C 1.480 179.079 177.584 0.025 0.000 1.825 54 A CA 2.134 54.172 52.037 0.001 0.000 0.710 54 A CB -2.033 16.909 19.000 -0.096 0.000 1.383 54 A HN 0.626 nan 8.150 nan 0.000 0.386 55 C N -0.413 118.904 119.300 0.029 0.000 3.038 55 C HA 0.499 4.959 4.460 0.001 0.000 0.279 55 C C 0.981 175.968 174.990 -0.006 0.000 1.276 55 C CA 0.964 59.996 59.018 0.023 0.000 1.697 55 C CB -0.578 27.178 27.740 0.026 0.000 2.032 55 C HN 1.068 nan 8.230 nan 0.000 0.636 56 D N 0.580 120.966 120.400 -0.023 0.000 2.945 56 D HA -0.168 4.473 4.640 0.001 0.000 0.225 56 D C 1.158 177.443 176.300 -0.025 0.000 1.158 56 D CA 0.960 54.942 54.000 -0.029 0.000 0.805 56 D CB -1.221 39.600 40.800 0.035 0.000 1.098 56 D HN 0.384 nan 8.370 nan 0.000 0.426 57 S N -1.233 114.463 115.700 -0.007 0.000 2.469 57 S HA -0.164 4.306 4.470 0.001 0.000 0.238 57 S C 1.338 175.970 174.600 0.053 0.000 0.998 57 S CA 0.799 59.026 58.200 0.045 0.000 0.957 57 S CB -0.256 62.999 63.200 0.093 0.000 0.764 57 S HN 0.601 nan 8.310 nan 0.000 0.514 58 Y N 1.665 121.792 120.300 -0.289 0.000 2.293 58 Y HA -0.125 4.425 4.550 0.001 0.000 0.291 58 Y C 1.669 177.374 175.900 -0.325 0.000 1.137 58 Y CA 1.536 59.258 58.100 -0.629 0.000 1.202 58 Y CB -0.197 37.764 38.460 -0.831 0.000 0.990 58 Y HN 0.468 nan 8.280 nan 0.000 0.537 59 H N -1.378 117.673 119.070 -0.033 0.000 2.594 59 H HA 0.355 4.911 4.556 0.001 0.000 0.279 59 H C 0.323 175.634 175.328 -0.029 0.000 1.042 59 H CA -0.131 55.885 56.048 -0.054 0.000 1.177 59 H CB 0.401 30.167 29.762 0.007 0.000 1.524 59 H HN 0.052 nan 8.280 nan 0.000 0.537 60 R N 0.587 121.135 120.500 0.079 0.000 2.834 60 R HA 0.146 4.486 4.340 0.001 0.000 0.362 60 R C 0.387 176.701 176.300 0.024 0.000 1.147 60 R CA -0.057 56.069 56.100 0.043 0.000 1.125 60 R CB 0.814 31.131 30.300 0.029 0.000 1.361 60 R HN 0.057 nan 8.270 nan 0.000 0.598 61 V N 0.699 120.630 119.914 0.029 0.000 2.287 61 V HA -0.276 3.844 4.120 0.001 0.000 0.248 61 V C 1.681 177.741 176.094 -0.056 0.000 1.053 61 V CA 1.978 64.267 62.300 -0.019 0.000 1.027 61 V CB -0.097 31.694 31.823 -0.054 0.000 0.646 61 V HN 0.389 nan 8.190 nan 0.000 0.447 62 E N 0.084 120.258 120.200 -0.042 0.000 2.085 62 E HA -0.243 4.108 4.350 0.001 0.000 0.194 62 E C 2.188 178.757 176.600 -0.051 0.000 0.994 62 E CA 1.570 57.942 56.400 -0.047 0.000 0.801 62 E CB -0.298 29.382 29.700 -0.034 0.000 0.743 62 E HN 0.718 nan 8.360 nan 0.000 0.453 63 E N 0.339 120.513 120.200 -0.043 0.000 2.072 63 E HA -0.209 4.141 4.350 0.001 0.000 0.191 63 E C 1.220 177.778 176.600 -0.069 0.000 0.985 63 E CA 1.259 57.630 56.400 -0.050 0.000 0.801 63 E CB 0.079 29.755 29.700 -0.040 0.000 0.750 63 E HN 0.149 nan 8.360 nan 0.000 0.452 64 D N -0.136 120.219 120.400 -0.076 0.000 2.092 64 D HA -0.156 4.484 4.640 0.001 0.000 0.193 64 D C 2.012 178.206 176.300 -0.178 0.000 0.994 64 D CA 1.330 55.258 54.000 -0.120 0.000 0.828 64 D CB -0.312 40.419 40.800 -0.114 0.000 0.963 64 D HN 0.082 nan 8.370 nan 0.000 0.450 65 V N 0.571 120.384 119.914 -0.169 0.000 2.490 65 V HA -0.242 3.879 4.120 0.001 0.000 0.250 65 V C 2.397 178.427 176.094 -0.108 0.000 1.061 65 V CA 1.454 63.652 62.300 -0.170 0.000 1.064 65 V CB -0.502 31.241 31.823 -0.133 0.000 0.670 65 V HN 0.126 nan 8.190 nan 0.000 0.461 66 Q N 0.212 119.967 119.800 -0.075 0.000 2.084 66 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 66 Q C 2.026 178.020 176.000 -0.010 0.000 0.978 66 Q CA 1.805 57.584 55.803 -0.040 0.000 0.844 66 Q CB -0.461 28.254 28.738 -0.037 0.000 0.898 66 Q HN 0.619 nan 8.270 nan 0.000 0.426 67 L N -0.462 120.748 121.223 -0.022 0.000 2.046 67 L HA -0.184 4.156 4.340 0.001 0.000 0.208 67 L C 2.297 179.246 176.870 0.131 0.000 1.077 67 L CA 0.939 55.814 54.840 0.059 0.000 0.747 67 L CB -0.467 41.592 42.059 -0.001 0.000 0.896 67 L HN 0.273 nan 8.230 nan 0.000 0.432 68 L N 0.108 121.315 121.223 -0.026 0.000 2.046 68 L HA -0.220 4.121 4.340 0.001 0.000 0.208 68 L C 2.693 179.540 176.870 -0.038 0.000 1.077 68 L CA 1.584 56.378 54.840 -0.075 0.000 0.747 68 L CB -0.523 41.395 42.059 -0.235 0.000 0.896 68 L HN 0.365 nan 8.230 nan 0.000 0.432 69 K N -1.160 119.223 120.400 -0.028 0.000 2.228 69 K HA -0.084 4.236 4.320 0.001 0.000 0.202 69 K C 1.229 177.833 176.600 0.006 0.000 1.051 69 K CA 1.093 57.369 56.287 -0.019 0.000 0.960 69 K CB -0.175 32.313 32.500 -0.020 0.000 0.743 69 K HN 0.163 nan 8.250 nan 0.000 0.458 70 D N 1.329 121.771 120.400 0.070 0.000 2.149 70 D HA -0.091 4.549 4.640 0.001 0.000 0.201 70 D C 1.760 178.101 176.300 0.068 0.000 0.972 70 D CA 0.686 54.772 54.000 0.143 0.000 0.835 70 D CB -0.020 40.950 40.800 0.284 0.000 0.966 70 D HN 0.110 nan 8.370 nan 0.000 0.476 71 L N 0.138 121.336 121.223 -0.042 0.000 2.291 71 L HA 0.106 4.446 4.340 0.001 0.000 0.214 71 L C 1.438 178.115 176.870 -0.321 0.000 1.120 71 L CA 1.534 56.113 54.840 -0.436 0.000 0.799 71 L CB -0.388 41.406 42.059 -0.443 0.000 0.925 71 L HN 0.230 nan 8.230 nan 0.000 0.446 72 G N -1.061 107.634 108.800 -0.175 0.000 2.136 72 G HA2 -0.242 3.718 3.960 0.001 0.000 0.242 72 G HA3 -0.242 3.718 3.960 0.001 0.000 0.242 72 G C 0.390 175.205 174.900 -0.141 0.000 0.989 72 G CA 0.264 45.268 45.100 -0.159 0.000 0.682 72 G HN 0.259 nan 8.290 nan 0.000 0.522 73 V N 0.629 120.478 119.914 -0.108 0.000 2.673 73 V HA 0.231 4.352 4.120 0.001 0.000 0.303 73 V C 1.514 177.629 176.094 0.036 0.000 1.046 73 V CA 0.718 63.007 62.300 -0.019 0.000 1.126 73 V CB 1.296 33.142 31.823 0.039 0.000 0.934 73 V HN 0.305 nan 8.190 nan 0.000 0.487 74 K N 3.559 124.014 120.400 0.091 0.000 2.334 74 K HA 0.251 4.571 4.320 0.001 0.000 0.195 74 K C -0.202 176.453 176.600 0.092 0.000 1.045 74 K CA 0.555 56.894 56.287 0.086 0.000 1.004 74 K CB 0.640 33.205 32.500 0.107 0.000 0.837 74 K HN 0.460 nan 8.250 nan 0.000 0.510 75 V N 1.064 121.051 119.914 0.123 0.000 2.841 75 V HA 0.283 4.404 4.120 0.001 0.000 0.310 75 V C -1.634 174.603 176.094 0.238 0.000 1.090 75 V CA -1.153 61.234 62.300 0.145 0.000 0.930 75 V CB 2.162 34.040 31.823 0.091 0.000 1.014 75 V HN 0.092 nan 8.190 nan 0.000 0.425 76 Y N 4.319 124.691 120.300 0.121 0.000 2.326 76 Y HA 0.632 5.183 4.550 0.001 0.000 0.329 76 Y C -0.228 175.822 175.900 0.249 0.000 0.973 76 Y CA -1.151 57.042 58.100 0.155 0.000 1.162 76 Y CB 1.363 39.906 38.460 0.139 0.000 1.147 76 Y HN 0.675 nan 8.280 nan 0.000 0.456 77 R N 7.088 127.468 120.500 -0.199 0.000 2.255 77 R HA 0.553 4.894 4.340 0.001 0.000 0.326 77 R C -1.606 174.443 176.300 -0.418 0.000 0.986 77 R CA -0.348 55.592 56.100 -0.267 0.000 0.847 77 R CB 0.420 30.556 30.300 -0.272 0.000 1.111 77 R HN 0.605 nan 8.270 nan 0.000 0.452 78 F N 0.544 120.220 119.950 -0.457 0.000 2.675 78 F HA 0.666 5.194 4.527 0.001 0.000 0.324 78 F C -0.983 174.754 175.800 -0.106 0.000 1.106 78 F CA -1.166 56.635 58.000 -0.332 0.000 0.970 78 F CB 1.278 40.050 39.000 -0.380 0.000 1.385 78 F HN 0.393 nan 8.300 nan 0.000 0.489 79 S N 1.270 117.005 115.700 0.058 0.000 2.600 79 S HA 0.780 5.251 4.470 0.001 0.000 0.300 79 S C -1.183 173.486 174.600 0.115 0.000 1.087 79 S CA -0.803 57.399 58.200 0.004 0.000 0.965 79 S CB 1.659 64.916 63.200 0.094 0.000 1.089 79 S HN 0.661 nan 8.310 nan 0.000 0.496 80 I N 2.404 122.973 120.570 -0.001 0.000 2.353 80 I HA 0.321 4.492 4.170 0.001 0.000 0.293 80 I C 0.631 176.861 176.117 0.187 0.000 0.992 80 I CA -0.277 60.934 61.300 -0.148 0.000 1.268 80 I CB 1.326 39.212 38.000 -0.191 0.000 1.387 80 I HN 0.847 nan 8.210 nan 0.000 0.478 81 S N 6.574 122.472 115.700 0.329 0.000 2.423 81 S HA 0.021 4.492 4.470 0.001 0.000 0.302 81 S C 0.947 175.788 174.600 0.400 0.000 1.143 81 S CA -0.436 58.006 58.200 0.402 0.000 1.080 81 S CB -0.053 63.414 63.200 0.446 0.000 1.081 81 S HN 0.610 nan 8.310 nan 0.000 0.522 82 W N 7.038 128.383 121.300 0.074 0.000 2.302 82 W HA -0.053 4.607 4.660 0.001 0.000 0.320 82 W C -1.703 174.775 176.519 -0.068 0.000 1.241 82 W CA 1.193 58.395 57.345 -0.239 0.000 1.264 82 W CB -1.920 27.287 29.460 -0.421 0.000 1.154 82 W HN 0.606 nan 8.180 nan 0.000 0.483 83 P HA -0.128 nan 4.420 nan 0.000 0.225 83 P C 1.620 179.017 177.300 0.162 0.000 1.148 83 P CA 1.915 65.075 63.100 0.100 0.000 0.779 83 P CB -0.308 31.433 31.700 0.068 0.000 0.780 84 R N 0.082 120.733 120.500 0.252 0.000 2.200 84 R HA -0.017 4.324 4.340 0.001 0.000 0.208 84 R C 1.619 178.105 176.300 0.309 0.000 1.033 84 R CA 1.065 57.321 56.100 0.260 0.000 1.000 84 R CB -0.080 30.422 30.300 0.336 0.000 0.906 84 R HN 0.159 nan 8.270 nan 0.000 0.462 85 V N -2.698 117.432 119.914 0.360 0.000 3.263 85 V HA 0.292 4.413 4.120 0.001 0.000 0.248 85 V C 0.695 176.957 176.094 0.280 0.000 1.145 85 V CA 0.327 62.836 62.300 0.348 0.000 1.107 85 V CB 0.370 32.438 31.823 0.407 0.000 0.797 85 V HN -0.008 nan 8.190 nan 0.000 0.467 86 L N 0.992 122.386 121.223 0.285 0.000 2.514 86 L HA 0.439 4.780 4.340 0.001 0.000 0.257 86 L C -2.085 174.854 176.870 0.115 0.000 1.101 86 L CA -1.327 53.648 54.840 0.224 0.000 0.911 86 L CB 2.164 44.423 42.059 0.335 0.000 1.162 86 L HN 0.006 nan 8.230 nan 0.000 0.477 87 P HA -0.204 nan 4.420 nan 0.000 0.217 87 P C 0.893 178.168 177.300 -0.041 0.000 1.148 87 P CA 1.275 64.388 63.100 0.022 0.000 0.834 87 P CB 0.248 31.966 31.700 0.030 0.000 0.783 88 Q N -2.373 117.404 119.800 -0.040 0.000 2.247 88 Q HA 0.262 4.603 4.340 0.001 0.000 0.204 88 Q C 1.629 177.538 176.000 -0.151 0.000 0.872 88 Q CA 0.740 56.494 55.803 -0.081 0.000 0.951 88 Q CB -0.045 28.670 28.738 -0.039 0.000 1.099 88 Q HN 0.279 nan 8.270 nan 0.000 0.501 89 G N 0.889 109.571 108.800 -0.196 0.000 2.284 89 G HA2 -0.276 3.685 3.960 0.001 0.000 0.247 89 G HA3 -0.276 3.685 3.960 0.001 0.000 0.247 89 G C 0.453 175.413 174.900 0.100 0.000 1.012 89 G CA 0.811 45.705 45.100 -0.344 0.000 0.618 89 G HN 0.487 nan 8.290 nan 0.000 0.521 90 T N -1.839 112.754 114.554 0.066 0.000 2.853 90 T HA 0.692 5.043 4.350 0.001 0.000 0.311 90 T C 0.897 175.641 174.700 0.073 0.000 1.307 90 T CA 1.664 63.831 62.100 0.112 0.000 1.019 90 T CB 0.988 69.903 68.868 0.078 0.000 1.264 90 T HN 2.267 nan 8.240 nan 0.000 0.497 91 G N 2.381 111.227 108.800 0.076 0.000 2.650 91 G HA2 -0.181 3.780 3.960 0.001 0.000 0.264 91 G HA3 -0.181 3.780 3.960 0.001 0.000 0.264 91 G C 0.005 174.944 174.900 0.065 0.000 1.263 91 G CA 0.327 45.461 45.100 0.057 0.000 0.960 91 G HN 1.059 nan 8.290 nan 0.000 0.548 92 E N 0.610 120.843 120.200 0.055 0.000 2.585 92 E HA 0.315 4.665 4.350 0.001 0.000 0.252 92 E C 0.164 176.814 176.600 0.084 0.000 0.981 92 E CA -0.094 56.342 56.400 0.060 0.000 0.943 92 E CB 0.291 30.019 29.700 0.047 0.000 0.923 92 E HN 0.449 nan 8.360 nan 0.000 0.486 93 V N 5.392 125.360 119.914 0.090 0.000 2.406 93 V HA 0.039 4.160 4.120 0.001 0.000 0.272 93 V C 0.317 176.481 176.094 0.118 0.000 1.043 93 V CA -0.634 61.736 62.300 0.118 0.000 0.915 93 V CB 1.113 33.005 31.823 0.114 0.000 0.988 93 V HN 0.609 nan 8.190 nan 0.000 0.466 94 N N 4.173 122.959 118.700 0.142 0.000 2.482 94 N HA 0.140 4.880 4.740 0.001 0.000 0.242 94 N C 1.151 176.761 175.510 0.167 0.000 1.100 94 N CA -0.035 53.097 53.050 0.138 0.000 0.946 94 N CB 0.228 38.799 38.487 0.140 0.000 1.227 94 N HN 0.563 nan 8.380 nan 0.000 0.508 95 R N 2.949 123.533 120.500 0.140 0.000 2.152 95 R HA -0.118 4.223 4.340 0.001 0.000 0.232 95 R C 1.440 177.838 176.300 0.164 0.000 1.117 95 R CA 1.458 57.646 56.100 0.147 0.000 0.981 95 R CB -0.064 30.298 30.300 0.102 0.000 0.870 95 R HN 0.624 nan 8.270 nan 0.000 0.451 96 A N 0.062 122.973 122.820 0.152 0.000 1.933 96 A HA -0.081 4.240 4.320 0.001 0.000 0.218 96 A C 2.250 179.972 177.584 0.230 0.000 1.175 96 A CA 1.692 53.829 52.037 0.166 0.000 0.628 96 A CB -0.984 18.104 19.000 0.146 0.000 0.814 96 A HN 0.555 nan 8.150 nan 0.000 0.444 97 G N -0.254 108.698 108.800 0.254 0.000 2.404 97 G HA2 -0.121 3.839 3.960 0.001 0.000 0.215 97 G HA3 -0.121 3.839 3.960 0.001 0.000 0.215 97 G C 1.534 176.666 174.900 0.387 0.000 1.174 97 G CA 0.920 46.215 45.100 0.324 0.000 0.780 97 G HN 0.418 nan 8.290 nan 0.000 0.537 98 L N 0.571 122.037 121.223 0.406 0.000 2.127 98 L HA -0.080 4.261 4.340 0.001 0.000 0.211 98 L C 2.462 179.608 176.870 0.460 0.000 1.089 98 L CA 0.991 56.122 54.840 0.485 0.000 0.757 98 L CB -0.315 41.994 42.059 0.416 0.000 0.899 98 L HN 0.110 nan 8.230 nan 0.000 0.434 99 D N -0.860 119.722 120.400 0.303 0.000 2.117 99 D HA -0.248 4.392 4.640 0.001 0.000 0.197 99 D C 1.855 178.255 176.300 0.165 0.000 0.987 99 D CA 1.277 55.404 54.000 0.212 0.000 0.829 99 D CB -0.199 40.680 40.800 0.131 0.000 0.961 99 D HN 0.327 nan 8.370 nan 0.000 0.460 100 Y N 0.737 121.017 120.300 -0.033 0.000 2.114 100 Y HA -0.311 4.240 4.550 0.001 0.000 0.284 100 Y C 2.024 177.802 175.900 -0.204 0.000 1.143 100 Y CA 1.540 59.497 58.100 -0.239 0.000 1.135 100 Y CB -0.765 37.447 38.460 -0.413 0.000 0.980 100 Y HN -0.044 nan 8.280 nan 0.000 0.499 101 Y N -0.418 119.853 120.300 -0.049 0.000 2.274 101 Y HA -0.227 4.323 4.550 0.001 0.000 0.290 101 Y C 2.825 178.620 175.900 -0.175 0.000 1.145 101 Y CA 1.716 59.709 58.100 -0.179 0.000 1.203 101 Y CB -0.919 37.581 38.460 0.066 0.000 0.984 101 Y HN 0.317 nan 8.280 nan 0.000 0.533 102 H N -0.526 118.594 119.070 0.084 0.000 2.357 102 H HA -0.083 4.473 4.556 0.001 0.000 0.301 102 H C 2.394 177.701 175.328 -0.035 0.000 1.082 102 H CA 1.525 57.605 56.048 0.053 0.000 1.342 102 H CB 0.003 29.810 29.762 0.074 0.000 1.389 102 H HN 0.269 nan 8.280 nan 0.000 0.511 103 R N 0.519 121.033 120.500 0.022 0.000 2.081 103 R HA -0.125 4.216 4.340 0.001 0.000 0.235 103 R C 2.349 178.560 176.300 -0.149 0.000 1.131 103 R CA 1.012 57.075 56.100 -0.061 0.000 0.960 103 R CB -0.195 30.055 30.300 -0.083 0.000 0.856 103 R HN 0.131 nan 8.270 nan 0.000 0.436 104 L N 0.379 121.422 121.223 -0.299 0.000 1.994 104 L HA -0.122 4.218 4.340 0.001 0.000 0.208 104 L C 2.067 178.798 176.870 -0.233 0.000 1.071 104 L CA 1.626 56.253 54.840 -0.355 0.000 0.745 104 L CB -0.567 41.128 42.059 -0.608 0.000 0.892 104 L HN -0.004 nan 8.230 nan 0.000 0.431 105 V N 0.210 120.018 119.914 -0.178 0.000 2.392 105 V HA -0.305 3.815 4.120 0.001 0.000 0.249 105 V C 2.317 178.395 176.094 -0.026 0.000 1.059 105 V CA 1.981 64.239 62.300 -0.069 0.000 1.051 105 V CB -0.914 30.908 31.823 -0.003 0.000 0.658 105 V HN 0.486 nan 8.190 nan 0.000 0.455 106 D N -0.448 119.944 120.400 -0.013 0.000 2.117 106 D HA -0.135 4.505 4.640 0.001 0.000 0.197 106 D C 2.306 178.595 176.300 -0.019 0.000 0.987 106 D CA 0.989 54.993 54.000 0.006 0.000 0.829 106 D CB -0.152 40.661 40.800 0.022 0.000 0.961 106 D HN 0.405 nan 8.370 nan 0.000 0.460 107 E N 0.521 120.691 120.200 -0.049 0.000 2.077 107 E HA -0.090 4.260 4.350 0.001 0.000 0.193 107 E C 2.541 179.110 176.600 -0.052 0.000 0.989 107 E CA 0.232 56.598 56.400 -0.057 0.000 0.800 107 E CB -0.260 29.389 29.700 -0.086 0.000 0.746 107 E HN 0.350 nan 8.360 nan 0.000 0.452 108 L N 0.189 121.378 121.223 -0.057 0.000 1.970 108 L HA -0.237 4.103 4.340 0.001 0.000 0.212 108 L C 2.543 179.411 176.870 -0.004 0.000 1.071 108 L CA 0.856 55.679 54.840 -0.029 0.000 0.751 108 L CB -0.585 41.479 42.059 0.007 0.000 0.889 108 L HN 0.137 nan 8.230 nan 0.000 0.432 109 L N 0.105 121.331 121.223 0.004 0.000 2.042 109 L HA -0.199 4.142 4.340 0.001 0.000 0.210 109 L C 2.732 179.605 176.870 0.006 0.000 1.076 109 L CA 2.032 56.879 54.840 0.012 0.000 0.749 109 L CB -1.134 40.936 42.059 0.019 0.000 0.893 109 L HN 0.213 nan 8.230 nan 0.000 0.432 110 A N -1.127 121.692 122.820 -0.002 0.000 2.070 110 A HA -0.138 4.182 4.320 0.001 0.000 0.220 110 A C 1.779 179.359 177.584 -0.007 0.000 1.159 110 A CA 1.493 53.527 52.037 -0.004 0.000 0.656 110 A CB -0.447 18.547 19.000 -0.009 0.000 0.800 110 A HN 0.557 nan 8.150 nan 0.000 0.453 111 N N -0.913 117.781 118.700 -0.011 0.000 2.238 111 N HA 0.197 4.937 4.740 0.001 0.000 0.222 111 N C 0.806 176.313 175.510 -0.004 0.000 1.133 111 N CA 0.699 53.742 53.050 -0.012 0.000 0.854 111 N CB 0.655 39.127 38.487 -0.025 0.000 1.041 111 N HN 0.538 nan 8.380 nan 0.000 0.510 112 G N 1.592 110.395 108.800 0.004 0.000 2.198 112 G HA2 -0.269 3.692 3.960 0.001 0.000 0.260 112 G HA3 -0.269 3.692 3.960 0.001 0.000 0.260 112 G C -0.040 174.872 174.900 0.020 0.000 1.025 112 G CA -0.032 45.075 45.100 0.012 0.000 0.769 112 G HN 0.352 nan 8.290 nan 0.000 0.507 113 I N 0.514 121.097 120.570 0.023 0.000 2.339 113 I HA 0.292 4.463 4.170 0.001 0.000 0.290 113 I C 0.596 176.752 176.117 0.065 0.000 0.994 113 I CA -0.682 60.646 61.300 0.046 0.000 1.191 113 I CB 1.595 39.619 38.000 0.040 0.000 1.343 113 I HN 0.225 nan 8.210 nan 0.000 0.458 114 E N 8.643 128.884 120.200 0.068 0.000 2.257 114 E HA 0.242 4.592 4.350 0.001 0.000 0.278 114 E C -2.372 174.281 176.600 0.088 0.000 1.049 114 E CA -1.697 54.730 56.400 0.045 0.000 0.876 114 E CB 0.845 30.548 29.700 0.006 0.000 1.035 114 E HN 0.248 nan 8.360 nan 0.000 0.419 115 P HA 0.081 nan 4.420 nan 0.000 0.276 115 P C -1.253 175.998 177.300 -0.081 0.000 1.235 115 P CA -0.014 63.177 63.100 0.152 0.000 0.772 115 P CB 0.289 32.081 31.700 0.153 0.000 0.871 116 F N 3.861 123.672 119.950 -0.232 0.000 2.443 116 F HA 0.311 4.839 4.527 0.001 0.000 0.369 116 F C -0.345 175.042 175.800 -0.689 0.000 1.090 116 F CA -0.986 56.763 58.000 -0.418 0.000 1.129 116 F CB 0.321 39.118 39.000 -0.338 0.000 1.367 116 F HN 0.262 nan 8.300 nan 0.000 0.465 117 C N 3.674 122.519 119.300 -0.759 0.000 2.514 117 C HA 0.625 5.085 4.460 0.001 0.000 0.392 117 C C 0.318 175.054 174.990 -0.425 0.000 1.294 117 C CA 0.151 58.568 59.018 -1.002 0.000 1.957 117 C CB -0.408 26.551 27.740 -1.302 0.000 2.541 117 C HN 0.828 nan 8.230 nan 0.000 0.569 118 T N 7.991 122.339 114.554 -0.343 0.000 2.788 118 T HA 0.264 4.614 4.350 0.001 0.000 0.296 118 T C 1.239 175.950 174.700 0.018 0.000 1.009 118 T CA -0.358 61.718 62.100 -0.040 0.000 0.949 118 T CB 1.065 69.946 68.868 0.021 0.000 0.946 118 T HN 0.632 nan 8.240 nan 0.000 0.453 119 L N 1.927 123.214 121.223 0.106 0.000 1.994 119 L HA 0.013 4.354 4.340 0.001 0.000 0.208 119 L C 0.456 177.539 176.870 0.356 0.000 1.071 119 L CA 1.381 56.285 54.840 0.107 0.000 0.745 119 L CB -0.109 41.916 42.059 -0.056 0.000 0.892 119 L HN 0.585 nan 8.230 nan 0.000 0.431 120 Y N -0.979 119.426 120.300 0.175 0.000 2.326 120 Y HA 0.293 4.844 4.550 0.001 0.000 0.331 120 Y C -0.379 175.675 175.900 0.257 0.000 0.962 120 Y CA -0.902 57.374 58.100 0.294 0.000 1.167 120 Y CB 0.866 39.449 38.460 0.205 0.000 1.148 120 Y HN 0.011 nan 8.280 nan 0.000 0.463 121 H N 6.535 125.428 119.070 -0.295 0.000 2.471 121 H HA 0.198 4.754 4.556 0.001 0.000 0.234 121 H C -0.810 174.190 175.328 -0.546 0.000 1.388 121 H CA -0.341 55.441 56.048 -0.442 0.000 1.198 121 H CB -0.042 29.538 29.762 -0.303 0.000 1.714 121 H HN 0.860 nan 8.280 nan 0.000 0.536 122 W N -0.223 120.695 121.300 -0.636 0.000 1.635 122 W HA -0.261 4.399 4.660 0.000 0.000 0.241 122 W C -0.055 176.467 176.519 0.006 0.000 0.979 122 W CA 0.999 58.180 57.345 -0.273 0.000 0.421 122 W CB -2.263 27.113 29.460 -0.140 0.000 1.984 122 W HN 0.592 nan 8.180 nan 0.000 1.327 123 D N 1.162 121.630 120.400 0.114 0.000 2.934 123 D HA 0.379 5.020 4.640 0.001 0.000 0.237 123 D C 0.358 176.851 176.300 0.322 0.000 1.158 123 D CA -0.240 53.928 54.000 0.280 0.000 0.971 123 D CB -0.551 40.409 40.800 0.267 0.000 1.123 123 D HN 0.065 nan 8.370 nan 0.000 0.467 124 L N 0.639 122.134 121.223 0.455 0.000 2.499 124 L HA 0.267 4.607 4.340 0.001 0.000 0.273 124 L C -2.391 174.453 176.870 -0.043 0.000 1.195 124 L CA -1.528 53.518 54.840 0.342 0.000 0.882 124 L CB 0.305 42.579 42.059 0.358 0.000 1.133 124 L HN -0.002 nan 8.230 nan 0.000 0.483 125 P HA 0.010 nan 4.420 nan 0.000 0.264 125 P C -0.244 176.911 177.300 -0.242 0.000 1.193 125 P CA 0.048 62.948 63.100 -0.334 0.000 0.763 125 P CB 0.712 32.050 31.700 -0.604 0.000 0.810 126 Q N 4.936 124.657 119.800 -0.132 0.000 2.197 126 Q HA -0.230 4.111 4.340 0.001 0.000 0.207 126 Q C 1.912 177.839 176.000 -0.122 0.000 0.984 126 Q CA 2.406 58.151 55.803 -0.097 0.000 0.869 126 Q CB -1.095 27.619 28.738 -0.040 0.000 0.906 126 Q HN 0.513 nan 8.270 nan 0.000 0.426 127 A N -0.030 122.705 122.820 -0.141 0.000 1.908 127 A HA -0.168 4.152 4.320 0.001 0.000 0.218 127 A C 2.068 179.552 177.584 -0.168 0.000 1.181 127 A CA 1.614 53.571 52.037 -0.134 0.000 0.627 127 A CB -0.734 18.188 19.000 -0.131 0.000 0.818 127 A HN 0.464 nan 8.150 nan 0.000 0.445 128 L N -1.376 119.695 121.223 -0.253 0.000 2.156 128 L HA -0.153 4.187 4.340 0.001 0.000 0.208 128 L C 2.767 179.495 176.870 -0.238 0.000 1.095 128 L CA 1.391 56.058 54.840 -0.290 0.000 0.770 128 L CB -0.429 41.346 42.059 -0.474 0.000 0.914 128 L HN 0.448 nan 8.230 nan 0.000 0.439 129 Q N 0.516 120.192 119.800 -0.207 0.000 2.167 129 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 129 Q C 1.639 177.578 176.000 -0.101 0.000 0.970 129 Q CA 1.608 57.325 55.803 -0.143 0.000 0.855 129 Q CB -0.115 28.558 28.738 -0.108 0.000 0.911 129 Q HN 0.376 nan 8.270 nan 0.000 0.438 130 D N -0.032 120.311 120.400 -0.095 0.000 2.263 130 D HA -0.138 4.503 4.640 0.001 0.000 0.208 130 D C 0.902 177.162 176.300 -0.066 0.000 0.971 130 D CA 0.899 54.858 54.000 -0.068 0.000 0.867 130 D CB 0.034 40.798 40.800 -0.060 0.000 0.929 130 D HN 0.508 nan 8.370 nan 0.000 0.492 131 Q N -0.797 118.951 119.800 -0.087 0.000 2.320 131 Q HA 0.298 4.639 4.340 0.001 0.000 0.201 131 Q C 0.986 176.943 176.000 -0.073 0.000 0.910 131 Q CA 0.309 56.066 55.803 -0.078 0.000 0.946 131 Q CB 0.998 29.681 28.738 -0.093 0.000 1.062 131 Q HN 0.287 nan 8.270 nan 0.000 0.503 132 G N -0.642 108.115 108.800 -0.071 0.000 2.231 132 G HA2 -0.173 3.787 3.960 0.001 0.000 0.206 132 G HA3 -0.173 3.787 3.960 0.001 0.000 0.206 132 G C 0.610 175.475 174.900 -0.058 0.000 0.996 132 G CA -0.379 44.692 45.100 -0.049 0.000 0.645 132 G HN 0.701 nan 8.290 nan 0.000 0.498 133 G N -0.431 108.294 108.800 -0.126 0.000 2.564 133 G HA2 -0.297 3.664 3.960 0.001 0.000 0.273 133 G HA3 -0.297 3.664 3.960 0.001 0.000 0.273 133 G C 0.770 175.564 174.900 -0.177 0.000 1.242 133 G CA 0.833 45.818 45.100 -0.193 0.000 0.951 133 G HN 1.063 nan 8.290 nan 0.000 0.564 134 W N 1.576 122.873 121.300 -0.005 0.000 2.848 134 W HA 0.270 4.930 4.660 0.001 0.000 0.241 134 W C 2.487 179.088 176.519 0.137 0.000 1.289 134 W CA 0.554 57.918 57.345 0.031 0.000 1.396 134 W CB -0.159 29.279 29.460 -0.038 0.000 1.138 134 W HN 0.728 nan 8.180 nan 0.000 0.677 135 G N -0.895 108.051 108.800 0.244 0.000 2.623 135 G HA2 -0.082 3.878 3.960 0.001 0.000 0.214 135 G HA3 -0.082 3.878 3.960 0.001 0.000 0.214 135 G C 0.536 175.594 174.900 0.264 0.000 1.138 135 G CA 0.237 45.475 45.100 0.229 0.000 0.794 135 G HN 0.067 nan 8.290 nan 0.000 0.535 136 S N -0.760 115.002 115.700 0.103 0.000 2.525 136 S HA 0.405 4.875 4.470 0.001 0.000 0.290 136 S C 1.311 175.776 174.600 -0.226 0.000 1.152 136 S CA -0.713 57.463 58.200 -0.040 0.000 1.072 136 S CB 1.320 64.485 63.200 -0.058 0.000 1.027 136 S HN 0.288 nan 8.310 nan 0.000 0.500 137 R N 3.026 123.323 120.500 -0.338 0.000 2.237 137 R HA 0.058 4.399 4.340 0.001 0.000 0.219 137 R C 1.577 177.780 176.300 -0.161 0.000 1.080 137 R CA 0.968 56.841 56.100 -0.379 0.000 0.995 137 R CB -0.338 29.807 30.300 -0.258 0.000 0.875 137 R HN 0.695 nan 8.270 nan 0.000 0.462 138 I N 0.284 120.782 120.570 -0.120 0.000 2.286 138 I HA -0.258 3.912 4.170 0.001 0.000 0.248 138 I C 1.760 177.833 176.117 -0.072 0.000 1.115 138 I CA 1.372 62.627 61.300 -0.075 0.000 1.392 138 I CB -0.423 37.533 38.000 -0.074 0.000 1.065 138 I HN 0.127 nan 8.210 nan 0.000 0.418 139 T N 1.223 115.692 114.554 -0.143 0.000 2.881 139 T HA -0.068 4.282 4.350 0.001 0.000 0.270 139 T C 1.873 176.552 174.700 -0.034 0.000 1.068 139 T CA 1.087 63.051 62.100 -0.227 0.000 1.131 139 T CB -0.229 68.288 68.868 -0.586 0.000 0.871 139 T HN 0.292 nan 8.240 nan 0.000 0.479 140 I N 1.436 122.042 120.570 0.060 0.000 2.226 140 I HA -0.171 4.000 4.170 0.001 0.000 0.245 140 I C 2.233 178.487 176.117 0.228 0.000 1.100 140 I CA 1.136 62.572 61.300 0.227 0.000 1.374 140 I CB -0.407 37.671 38.000 0.130 0.000 1.057 140 I HN 0.140 nan 8.210 nan 0.000 0.413 141 D N 1.385 121.861 120.400 0.127 0.000 2.097 141 D HA -0.135 4.505 4.640 0.001 0.000 0.197 141 D C 2.314 178.709 176.300 0.158 0.000 0.984 141 D CA 1.606 55.673 54.000 0.113 0.000 0.826 141 D CB -0.304 40.531 40.800 0.059 0.000 0.973 141 D HN 0.327 nan 8.370 nan 0.000 0.460 142 A N 0.554 123.488 122.820 0.190 0.000 1.908 142 A HA -0.204 4.116 4.320 0.001 0.000 0.218 142 A C 2.122 179.989 177.584 0.471 0.000 1.181 142 A CA 1.193 53.418 52.037 0.314 0.000 0.627 142 A CB -1.052 18.110 19.000 0.271 0.000 0.818 142 A HN 0.251 nan 8.150 nan 0.000 0.445 143 F N 0.706 120.851 119.950 0.325 0.000 2.186 143 F HA 0.021 4.549 4.527 0.001 0.000 0.299 143 F C 2.487 178.283 175.800 -0.006 0.000 1.090 143 F CA 0.979 59.040 58.000 0.102 0.000 1.307 143 F CB -0.299 38.899 39.000 0.330 0.000 1.019 143 F HN 0.247 nan 8.300 nan 0.000 0.489 144 A N -0.192 122.699 122.820 0.119 0.000 1.933 144 A HA -0.232 4.088 4.320 0.001 0.000 0.218 144 A C 2.227 179.721 177.584 -0.150 0.000 1.175 144 A CA 1.802 53.824 52.037 -0.024 0.000 0.628 144 A CB -0.938 18.106 19.000 0.074 0.000 0.814 144 A HN 0.557 nan 8.150 nan 0.000 0.444 145 E N -1.579 118.589 120.200 -0.054 0.000 2.072 145 E HA -0.229 4.122 4.350 0.001 0.000 0.191 145 E C 1.878 178.400 176.600 -0.130 0.000 0.985 145 E CA 1.371 57.743 56.400 -0.046 0.000 0.801 145 E CB -0.348 29.387 29.700 0.059 0.000 0.750 145 E HN 0.675 nan 8.360 nan 0.000 0.452 146 Y N 1.045 121.128 120.300 -0.361 0.000 2.145 146 Y HA -0.179 4.371 4.550 0.001 0.000 0.286 146 Y C 2.017 177.450 175.900 -0.778 0.000 1.145 146 Y CA 1.671 59.414 58.100 -0.595 0.000 1.148 146 Y CB -0.907 36.864 38.460 -1.148 0.000 0.981 146 Y HN 0.115 nan 8.280 nan 0.000 0.507 147 A N 0.314 122.395 122.820 -1.231 0.000 1.883 147 A HA -0.265 4.056 4.320 0.001 0.000 0.217 147 A C 2.306 179.055 177.584 -1.392 0.000 1.186 147 A CA 1.972 53.070 52.037 -1.566 0.000 0.624 147 A CB -1.097 17.103 19.000 -1.334 0.000 0.822 147 A HN 0.655 nan 8.150 nan 0.000 0.444 148 E N -0.634 119.129 120.200 -0.729 0.000 2.085 148 E HA -0.226 4.124 4.350 0.001 0.000 0.194 148 E C 1.910 178.328 176.600 -0.302 0.000 0.994 148 E CA 1.437 57.617 56.400 -0.367 0.000 0.801 148 E CB -0.224 29.371 29.700 -0.174 0.000 0.743 148 E HN 0.469 nan 8.360 nan 0.000 0.453 149 L N 0.516 121.556 121.223 -0.304 0.000 1.989 149 L HA -0.212 4.129 4.340 0.001 0.000 0.211 149 L C 2.208 178.974 176.870 -0.172 0.000 1.071 149 L CA 1.867 56.611 54.840 -0.161 0.000 0.749 149 L CB -0.455 41.559 42.059 -0.076 0.000 0.890 149 L HN 0.221 nan 8.230 nan 0.000 0.431 150 M N -1.214 118.161 119.600 -0.375 0.000 2.159 150 M HA -0.156 4.325 4.480 0.001 0.000 0.263 150 M C 2.339 178.563 176.300 -0.125 0.000 1.063 150 M CA 1.409 56.558 55.300 -0.250 0.000 1.110 150 M CB -1.438 30.902 32.600 -0.433 0.000 1.374 150 M HN 0.194 nan 8.290 nan 0.000 0.411 151 F N 1.140 120.823 119.950 -0.445 0.000 2.171 151 F HA -0.135 4.392 4.527 0.001 0.000 0.300 151 F C 2.333 178.005 175.800 -0.213 0.000 1.090 151 F CA 1.040 58.738 58.000 -0.503 0.000 1.293 151 F CB -1.127 37.561 39.000 -0.520 0.000 1.013 151 F HN 0.221 nan 8.300 nan 0.000 0.486 152 K N -0.349 120.078 120.400 0.044 0.000 2.116 152 K HA -0.098 4.222 4.320 0.001 0.000 0.203 152 K C 1.992 178.653 176.600 0.102 0.000 1.052 152 K CA 0.894 57.208 56.287 0.045 0.000 0.952 152 K CB -0.024 32.488 32.500 0.019 0.000 0.729 152 K HN 0.130 nan 8.250 nan 0.000 0.446 153 E N 0.896 121.177 120.200 0.134 0.000 2.008 153 E HA -0.081 4.269 4.350 0.001 0.000 0.191 153 E C 1.941 178.696 176.600 0.258 0.000 0.986 153 E CA 1.139 57.683 56.400 0.240 0.000 0.807 153 E CB 0.008 29.865 29.700 0.262 0.000 0.766 153 E HN 0.234 nan 8.360 nan 0.000 0.450 154 L N 0.111 121.465 121.223 0.218 0.000 2.607 154 L HA 0.211 4.552 4.340 0.001 0.000 0.228 154 L C 2.138 179.247 176.870 0.398 0.000 1.123 154 L CA 0.201 55.175 54.840 0.223 0.000 0.890 154 L CB -0.050 42.115 42.059 0.177 0.000 1.103 154 L HN 0.130 nan 8.230 nan 0.000 0.468 155 G N 0.504 109.549 108.800 0.408 0.000 2.485 155 G HA2 -0.225 3.736 3.960 0.001 0.000 0.221 155 G HA3 -0.225 3.736 3.960 0.001 0.000 0.221 155 G C 1.506 176.536 174.900 0.217 0.000 1.115 155 G CA 0.838 46.153 45.100 0.357 0.000 0.751 155 G HN 0.485 nan 8.290 nan 0.000 0.567 156 G N -0.042 108.854 108.800 0.159 0.000 2.623 156 G HA2 0.049 4.010 3.960 0.001 0.000 0.214 156 G HA3 0.049 4.010 3.960 0.001 0.000 0.214 156 G C 1.698 176.661 174.900 0.104 0.000 1.138 156 G CA 0.688 45.849 45.100 0.102 0.000 0.794 156 G HN 0.508 nan 8.290 nan 0.000 0.535 157 K N -0.737 119.740 120.400 0.128 0.000 2.350 157 K HA 0.319 4.640 4.320 0.001 0.000 0.196 157 K C 0.275 176.908 176.600 0.056 0.000 1.084 157 K CA 0.009 56.349 56.287 0.087 0.000 0.967 157 K CB 0.786 33.337 32.500 0.086 0.000 0.950 157 K HN 0.193 nan 8.250 nan 0.000 0.512 158 I N 2.357 122.975 120.570 0.080 0.000 2.336 158 I HA 0.134 4.304 4.170 0.001 0.000 0.292 158 I C 0.404 176.559 176.117 0.063 0.000 0.991 158 I CA -0.382 60.866 61.300 -0.086 0.000 1.227 158 I CB 1.287 39.007 38.000 -0.467 0.000 1.366 158 I HN -0.094 nan 8.210 nan 0.000 0.466 159 K N 5.310 125.668 120.400 -0.070 0.000 2.438 159 K HA 0.266 4.587 4.320 0.001 0.000 0.205 159 K C -0.345 176.197 176.600 -0.096 0.000 1.033 159 K CA 0.026 56.345 56.287 0.054 0.000 1.089 159 K CB 0.693 33.206 32.500 0.022 0.000 0.857 159 K HN 0.530 nan 8.250 nan 0.000 0.522 160 Q N 0.053 119.582 119.800 -0.452 0.000 2.337 160 Q HA 0.251 4.592 4.340 0.001 0.000 0.264 160 Q C -1.248 174.294 176.000 -0.764 0.000 1.007 160 Q CA -0.210 55.106 55.803 -0.812 0.000 0.727 160 Q CB 1.307 29.064 28.738 -1.635 0.000 1.256 160 Q HN 0.025 nan 8.270 nan 0.000 0.467 161 W N 3.103 124.266 121.300 -0.229 0.000 2.736 161 W HA 0.641 5.302 4.660 0.001 0.000 0.335 161 W C -0.130 176.459 176.519 0.117 0.000 1.059 161 W CA -0.405 56.900 57.345 -0.067 0.000 1.226 161 W CB 1.448 30.850 29.460 -0.097 0.000 1.416 161 W HN 0.371 nan 8.180 nan 0.000 0.505 162 I N 2.771 123.574 120.570 0.388 0.000 2.447 162 I HA 0.154 4.324 4.170 0.001 0.000 0.287 162 I C 1.211 177.472 176.117 0.240 0.000 1.023 162 I CA -0.472 61.023 61.300 0.326 0.000 1.083 162 I CB 2.299 40.505 38.000 0.343 0.000 1.245 162 I HN 0.646 nan 8.210 nan 0.000 0.434 163 T N 3.248 117.931 114.554 0.215 0.000 2.643 163 T HA 0.060 4.411 4.350 0.001 0.000 0.256 163 T C 0.352 174.973 174.700 -0.131 0.000 1.061 163 T CA 1.133 63.320 62.100 0.146 0.000 1.163 163 T CB -0.100 68.996 68.868 0.380 0.000 0.865 163 T HN 0.215 nan 8.240 nan 0.000 0.407 164 F N 1.711 121.743 119.950 0.137 0.000 2.520 164 F HA 0.575 5.103 4.527 0.001 0.000 0.322 164 F C -0.058 175.759 175.800 0.029 0.000 1.103 164 F CA -1.441 56.611 58.000 0.086 0.000 0.926 164 F CB 1.610 40.539 39.000 -0.118 0.000 1.154 164 F HN 0.161 nan 8.300 nan 0.000 0.453 165 N N 1.683 120.494 118.700 0.185 0.000 2.424 165 N HA 0.274 5.014 4.740 0.001 0.000 0.271 165 N C -1.237 174.330 175.510 0.095 0.000 0.985 165 N CA -0.242 52.801 53.050 -0.012 0.000 0.921 165 N CB 0.549 38.827 38.487 -0.348 0.000 1.149 165 N HN 0.658 nan 8.380 nan 0.000 0.492 166 E N 1.601 121.844 120.200 0.071 0.000 2.291 166 E HA -0.175 4.176 4.350 0.001 0.000 0.181 166 E C -1.936 174.679 176.600 0.025 0.000 1.480 166 E CA -0.181 56.288 56.400 0.114 0.000 0.674 166 E CB -0.684 29.183 29.700 0.278 0.000 1.108 166 E HN 0.645 nan 8.360 nan 0.000 0.357 167 P HA -0.209 nan 4.420 nan 0.000 0.216 167 P C 1.159 178.209 177.300 -0.417 0.000 1.150 167 P CA 1.326 64.093 63.100 -0.555 0.000 0.843 167 P CB -0.015 30.898 31.700 -1.311 0.000 0.787 168 W N -0.442 120.644 121.300 -0.357 0.000 2.358 168 W HA -0.228 4.432 4.660 0.001 0.000 0.303 168 W C 2.122 178.500 176.519 -0.235 0.000 1.208 168 W CA 1.322 58.605 57.345 -0.104 0.000 1.274 168 W CB -0.965 28.396 29.460 -0.165 0.000 1.138 168 W HN -0.064 nan 8.180 nan 0.000 0.515 169 C N 1.000 120.199 119.300 -0.168 0.000 2.432 169 C HA -0.231 4.229 4.460 0.001 0.000 0.277 169 C C 2.879 177.347 174.990 -0.869 0.000 1.249 169 C CA 1.776 60.460 59.018 -0.555 0.000 1.725 169 C CB -1.485 25.912 27.740 -0.571 0.000 2.028 169 C HN 0.574 nan 8.230 nan 0.000 0.477 170 M N 0.399 119.498 119.600 -0.834 0.000 2.394 170 M HA 0.091 4.572 4.480 0.001 0.000 0.264 170 M C 1.825 177.816 176.300 -0.514 0.000 1.073 170 M CA 2.028 56.914 55.300 -0.689 0.000 1.111 170 M CB -0.394 31.992 32.600 -0.358 0.000 1.401 170 M HN 0.236 nan 8.290 nan 0.000 0.448 171 A N 0.618 123.100 122.820 -0.563 0.000 1.941 171 A HA 0.259 4.580 4.320 0.001 0.000 0.214 171 A C 1.619 178.750 177.584 -0.755 0.000 1.368 171 A CA 0.341 52.016 52.037 -0.603 0.000 0.651 171 A CB -0.844 17.829 19.000 -0.544 0.000 1.064 171 A HN 0.422 nan 8.150 nan 0.000 0.492 172 F N -0.406 119.005 119.950 -0.899 0.000 2.128 172 F HA -0.011 4.517 4.527 0.001 0.000 0.295 172 F C 2.053 177.322 175.800 -0.886 0.000 1.100 172 F CA 1.262 58.688 58.000 -0.956 0.000 1.260 172 F CB -0.395 37.681 39.000 -1.541 0.000 1.009 172 F HN 0.233 nan 8.300 nan 0.000 0.476 173 L N -0.710 119.859 121.223 -1.090 0.000 2.201 173 L HA -0.130 4.211 4.340 0.001 0.000 0.212 173 L C 2.087 178.651 176.870 -0.510 0.000 1.105 173 L CA 1.599 55.984 54.840 -0.759 0.000 0.775 173 L CB -0.748 40.825 42.059 -0.810 0.000 0.913 173 L HN -0.019 nan 8.230 nan 0.000 0.440 174 S N -0.694 114.702 115.700 -0.507 0.000 2.427 174 S HA 0.084 4.555 4.470 0.001 0.000 0.224 174 S C 1.476 175.900 174.600 -0.294 0.000 1.047 174 S CA 0.737 58.704 58.200 -0.387 0.000 0.953 174 S CB -0.107 62.852 63.200 -0.402 0.000 0.824 174 S HN 0.530 nan 8.310 nan 0.000 0.502 175 N N -0.394 118.131 118.700 -0.292 0.000 2.220 175 N HA 0.154 4.895 4.740 0.001 0.000 0.195 175 N C 0.682 176.132 175.510 -0.100 0.000 1.123 175 N CA 0.261 53.191 53.050 -0.201 0.000 0.874 175 N CB 0.467 38.816 38.487 -0.230 0.000 0.995 175 N HN 0.371 nan 8.380 nan 0.000 0.498 176 Y N 0.963 121.109 120.300 -0.256 0.000 2.594 176 Y HA 0.328 4.878 4.550 0.001 0.000 0.283 176 Y C 1.649 177.508 175.900 -0.067 0.000 1.140 176 Y CA 0.405 58.424 58.100 -0.135 0.000 1.261 176 Y CB -0.186 38.252 38.460 -0.037 0.000 1.358 176 Y HN -0.200 nan 8.280 nan 0.000 0.513 177 L N -0.398 120.646 121.223 -0.298 0.000 2.477 177 L HA 0.285 4.625 4.340 0.001 0.000 0.220 177 L C 1.642 178.408 176.870 -0.173 0.000 1.106 177 L CA 0.703 55.348 54.840 -0.324 0.000 0.851 177 L CB -0.405 41.505 42.059 -0.248 0.000 0.994 177 L HN 0.431 nan 8.230 nan 0.000 0.462 178 G N 0.367 109.080 108.800 -0.145 0.000 2.203 178 G HA2 -0.263 3.698 3.960 0.001 0.000 0.263 178 G HA3 -0.263 3.698 3.960 0.001 0.000 0.263 178 G C 0.726 175.631 174.900 0.008 0.000 1.012 178 G CA 0.528 45.587 45.100 -0.068 0.000 0.749 178 G HN 0.198 nan 8.290 nan 0.000 0.512 179 V N -0.926 118.965 119.914 -0.039 0.000 2.725 179 V HA 0.153 4.274 4.120 0.001 0.000 0.247 179 V C 1.302 177.518 176.094 0.203 0.000 1.058 179 V CA 1.484 63.840 62.300 0.092 0.000 1.080 179 V CB -0.193 31.631 31.823 0.001 0.000 0.713 179 V HN 0.645 nan 8.190 nan 0.000 0.465 180 H N -1.149 117.739 119.070 -0.303 0.000 2.710 180 H HA 0.664 5.221 4.556 0.001 0.000 0.361 180 H C 0.154 174.730 175.328 -1.252 0.000 1.175 180 H CA -0.628 55.028 56.048 -0.653 0.000 1.206 180 H CB 1.711 31.254 29.762 -0.365 0.000 1.750 180 H HN 0.341 nan 8.280 nan 0.000 0.553 181 A N 2.186 123.803 122.820 -2.005 0.000 2.531 181 A HA 0.043 4.364 4.320 0.001 0.000 0.236 181 A C -1.695 175.466 177.584 -0.705 0.000 1.062 181 A CA -0.872 50.198 52.037 -1.612 0.000 0.760 181 A CB -0.083 17.801 19.000 -1.860 0.000 0.995 181 A HN 0.565 nan 8.150 nan 0.000 0.501 182 P HA 0.079 nan 4.420 nan 0.000 0.223 182 P C 0.769 177.966 177.300 -0.171 0.000 1.151 182 P CA 1.559 64.496 63.100 -0.272 0.000 0.787 182 P CB 0.198 31.821 31.700 -0.129 0.000 0.788 183 G N -1.293 107.374 108.800 -0.223 0.000 2.288 183 G HA2 -0.152 3.808 3.960 0.001 0.000 0.205 183 G HA3 -0.152 3.808 3.960 0.001 0.000 0.205 183 G C -0.267 174.624 174.900 -0.016 0.000 1.071 183 G CA -0.690 44.394 45.100 -0.027 0.000 0.788 183 G HN 0.185 nan 8.290 nan 0.000 0.491 184 N N 0.145 118.802 118.700 -0.071 0.000 2.482 184 N HA 0.576 5.317 4.740 0.001 0.000 0.279 184 N C 0.082 175.566 175.510 -0.044 0.000 1.182 184 N CA -0.176 52.846 53.050 -0.047 0.000 0.969 184 N CB 1.048 39.502 38.487 -0.056 0.000 1.201 184 N HN 0.298 nan 8.380 nan 0.000 0.523 185 K N 0.984 121.376 120.400 -0.012 0.000 2.687 185 K HA 0.224 4.544 4.320 0.001 0.000 0.197 185 K C -1.453 175.193 176.600 0.076 0.000 1.049 185 K CA -0.429 55.866 56.287 0.014 0.000 1.030 185 K CB 0.637 33.131 32.500 -0.010 0.000 1.261 185 K HN 0.391 nan 8.250 nan 0.000 0.565 186 D N 2.660 123.123 120.400 0.105 0.000 2.613 186 D HA 0.104 4.745 4.640 0.001 0.000 0.230 186 D C 0.449 176.746 176.300 -0.006 0.000 1.365 186 D CA -0.498 53.545 54.000 0.072 0.000 0.976 186 D CB 1.409 42.216 40.800 0.012 0.000 1.415 186 D HN 0.237 nan 8.370 nan 0.000 0.589 187 L N 2.730 123.891 121.223 -0.103 0.000 2.012 187 L HA -0.206 4.134 4.340 0.001 0.000 0.210 187 L C 2.057 178.600 176.870 -0.545 0.000 1.073 187 L CA 1.524 56.015 54.840 -0.582 0.000 0.748 187 L CB 0.052 41.503 42.059 -1.013 0.000 0.891 187 L HN 0.474 nan 8.230 nan 0.000 0.431 188 Q N -0.166 119.458 119.800 -0.294 0.000 2.096 188 Q HA -0.262 4.079 4.340 0.001 0.000 0.204 188 Q C 1.959 177.843 176.000 -0.194 0.000 0.982 188 Q CA 1.920 57.652 55.803 -0.120 0.000 0.850 188 Q CB -0.518 28.301 28.738 0.135 0.000 0.901 188 Q HN 0.438 nan 8.270 nan 0.000 0.422 189 L N 0.089 121.214 121.223 -0.163 0.000 2.046 189 L HA -0.033 4.307 4.340 0.001 0.000 0.208 189 L C 2.049 178.744 176.870 -0.292 0.000 1.077 189 L CA 2.314 57.055 54.840 -0.164 0.000 0.747 189 L CB -1.216 40.781 42.059 -0.105 0.000 0.896 189 L HN 0.238 nan 8.230 nan 0.000 0.432 190 A N -0.361 122.197 122.820 -0.437 0.000 1.933 190 A HA -0.167 4.153 4.320 0.001 0.000 0.218 190 A C 2.269 179.317 177.584 -0.894 0.000 1.175 190 A CA 2.050 53.625 52.037 -0.770 0.000 0.628 190 A CB -0.829 17.541 19.000 -1.051 0.000 0.814 190 A HN 0.536 nan 8.150 nan 0.000 0.444 191 I N -0.351 119.803 120.570 -0.693 0.000 2.439 191 I HA -0.176 3.995 4.170 0.001 0.000 0.251 191 I C 1.679 177.635 176.117 -0.268 0.000 1.139 191 I CA 1.090 62.108 61.300 -0.472 0.000 1.438 191 I CB -0.418 37.305 38.000 -0.460 0.000 1.085 191 I HN 0.224 nan 8.210 nan 0.000 0.427 192 D N 0.766 120.990 120.400 -0.294 0.000 2.097 192 D HA -0.128 4.512 4.640 0.001 0.000 0.197 192 D C 2.402 178.439 176.300 -0.437 0.000 0.984 192 D CA 1.143 54.938 54.000 -0.343 0.000 0.826 192 D CB -0.375 40.282 40.800 -0.238 0.000 0.973 192 D HN 0.096 nan 8.370 nan 0.000 0.460 193 V N 1.010 120.756 119.914 -0.281 0.000 2.332 193 V HA -0.239 3.882 4.120 0.001 0.000 0.248 193 V C 2.491 178.439 176.094 -0.242 0.000 1.055 193 V CA 1.784 63.970 62.300 -0.189 0.000 1.038 193 V CB -0.600 31.089 31.823 -0.224 0.000 0.651 193 V HN 0.138 nan 8.190 nan 0.000 0.450 194 S N -1.077 114.507 115.700 -0.192 0.000 2.370 194 S HA -0.274 4.197 4.470 0.001 0.000 0.226 194 S C 1.957 176.635 174.600 0.130 0.000 1.033 194 S CA 1.982 60.236 58.200 0.090 0.000 1.011 194 S CB -0.443 62.957 63.200 0.333 0.000 0.852 194 S HN 0.814 nan 8.310 nan 0.000 0.457 195 H N 0.854 119.911 119.070 -0.022 0.000 2.326 195 H HA -0.003 4.553 4.556 0.001 0.000 0.301 195 H C 1.899 177.251 175.328 0.040 0.000 1.081 195 H CA 1.950 58.019 56.048 0.036 0.000 1.334 195 H CB -0.463 29.295 29.762 -0.007 0.000 1.385 195 H HN 0.605 nan 8.280 nan 0.000 0.504 196 H N -0.688 118.351 119.070 -0.050 0.000 2.387 196 H HA -0.079 4.477 4.556 0.001 0.000 0.299 196 H C 2.188 177.429 175.328 -0.145 0.000 1.090 196 H CA 1.039 57.057 56.048 -0.050 0.000 1.332 196 H CB 0.091 29.953 29.762 0.167 0.000 1.386 196 H HN 0.403 nan 8.280 nan 0.000 0.516 197 L N -0.557 120.448 121.223 -0.364 0.000 2.141 197 L HA -0.055 4.286 4.340 0.001 0.000 0.209 197 L C 1.937 178.364 176.870 -0.739 0.000 1.094 197 L CA 1.419 55.611 54.840 -1.080 0.000 0.763 197 L CB -0.749 40.276 42.059 -1.723 0.000 0.908 197 L HN 0.152 nan 8.230 nan 0.000 0.437 198 L N -0.562 120.439 121.223 -0.369 0.000 2.093 198 L HA -0.118 4.223 4.340 0.001 0.000 0.208 198 L C 2.579 179.421 176.870 -0.046 0.000 1.085 198 L CA 0.776 55.520 54.840 -0.160 0.000 0.755 198 L CB -0.415 41.583 42.059 -0.102 0.000 0.904 198 L HN 0.181 nan 8.230 nan 0.000 0.435 199 V N -0.095 119.750 119.914 -0.116 0.000 2.358 199 V HA -0.257 3.863 4.120 0.001 0.000 0.246 199 V C 2.728 178.870 176.094 0.080 0.000 1.047 199 V CA 1.710 63.981 62.300 -0.047 0.000 1.035 199 V CB -0.854 30.911 31.823 -0.096 0.000 0.658 199 V HN 0.471 nan 8.190 nan 0.000 0.452 200 A N -0.110 122.791 122.820 0.135 0.000 1.940 200 A HA -0.311 4.009 4.320 0.001 0.000 0.219 200 A C 2.109 179.934 177.584 0.402 0.000 1.176 200 A CA 2.400 54.631 52.037 0.323 0.000 0.631 200 A CB -0.835 18.398 19.000 0.389 0.000 0.814 200 A HN 0.809 nan 8.150 nan 0.000 0.446 201 H N -0.596 118.623 119.070 0.248 0.000 2.293 201 H HA 0.015 4.572 4.556 0.001 0.000 0.300 201 H C 2.132 177.563 175.328 0.172 0.000 1.082 201 H CA 2.135 58.363 56.048 0.299 0.000 1.308 201 H CB -0.707 29.169 29.762 0.189 0.000 1.375 201 H HN 0.280 nan 8.280 nan 0.000 0.495 202 G N 0.379 109.147 108.800 -0.054 0.000 2.440 202 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 202 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 202 G C 1.771 176.625 174.900 -0.077 0.000 1.154 202 G CA 0.807 45.827 45.100 -0.133 0.000 0.767 202 G HN 0.407 nan 8.290 nan 0.000 0.552 203 R N 0.422 120.938 120.500 0.028 0.000 2.096 203 R HA 0.052 4.393 4.340 0.001 0.000 0.235 203 R C 3.009 179.349 176.300 0.065 0.000 1.127 203 R CA 1.054 57.187 56.100 0.056 0.000 0.968 203 R CB -0.329 30.033 30.300 0.103 0.000 0.861 203 R HN 0.363 nan 8.270 nan 0.000 0.440 204 A N 0.670 123.556 122.820 0.110 0.000 1.930 204 A HA -0.091 4.229 4.320 0.001 0.000 0.217 204 A C 2.327 179.999 177.584 0.147 0.000 1.175 204 A CA 1.205 53.327 52.037 0.141 0.000 0.627 204 A CB -0.386 18.750 19.000 0.227 0.000 0.815 204 A HN 0.103 nan 8.150 nan 0.000 0.443 205 V N -0.255 119.623 119.914 -0.061 0.000 2.358 205 V HA -0.220 3.901 4.120 0.001 0.000 0.246 205 V C 2.725 178.807 176.094 -0.020 0.000 1.047 205 V CA 2.441 64.667 62.300 -0.123 0.000 1.035 205 V CB -1.351 30.295 31.823 -0.296 0.000 0.658 205 V HN 0.591 nan 8.190 nan 0.000 0.452 206 T N 0.606 115.144 114.554 -0.027 0.000 2.684 206 T HA -0.165 4.185 4.350 0.001 0.000 0.267 206 T C 1.911 176.615 174.700 0.007 0.000 1.036 206 T CA 1.646 63.737 62.100 -0.015 0.000 1.148 206 T CB -0.343 68.515 68.868 -0.016 0.000 0.863 206 T HN 0.290 nan 8.240 nan 0.000 0.436 207 L N -0.199 121.055 121.223 0.051 0.000 2.042 207 L HA -0.063 4.277 4.340 0.001 0.000 0.210 207 L C 2.276 179.148 176.870 0.003 0.000 1.076 207 L CA 1.377 56.256 54.840 0.064 0.000 0.749 207 L CB -0.580 41.563 42.059 0.141 0.000 0.893 207 L HN 0.202 nan 8.230 nan 0.000 0.432 208 F N 0.749 120.565 119.950 -0.223 0.000 2.126 208 F HA -0.244 4.284 4.527 0.001 0.000 0.299 208 F C 2.713 178.286 175.800 -0.379 0.000 1.096 208 F CA 1.480 59.098 58.000 -0.636 0.000 1.255 208 F CB -0.095 38.436 39.000 -0.782 0.000 0.997 208 F HN -0.064 nan 8.300 nan 0.000 0.479 209 R N 0.704 121.156 120.500 -0.080 0.000 2.062 209 R HA -0.100 4.240 4.340 0.001 0.000 0.229 209 R C 2.107 178.312 176.300 -0.158 0.000 1.128 209 R CA 1.681 57.717 56.100 -0.107 0.000 0.960 209 R CB -1.185 29.096 30.300 -0.030 0.000 0.855 209 R HN 0.445 nan 8.270 nan 0.000 0.432 210 E N 0.911 121.039 120.200 -0.120 0.000 2.110 210 E HA -0.102 4.249 4.350 0.001 0.000 0.193 210 E C 1.941 178.459 176.600 -0.138 0.000 0.988 210 E CA 0.788 57.126 56.400 -0.103 0.000 0.804 210 E CB -0.139 29.522 29.700 -0.065 0.000 0.745 210 E HN 0.231 nan 8.360 nan 0.000 0.458 211 L N -0.028 121.079 121.223 -0.194 0.000 2.551 211 L HA 0.008 4.349 4.340 0.001 0.000 0.228 211 L C 1.571 178.286 176.870 -0.258 0.000 1.153 211 L CA 0.475 55.186 54.840 -0.214 0.000 0.851 211 L CB -0.553 41.358 42.059 -0.247 0.000 0.959 211 L HN 0.317 nan 8.230 nan 0.000 0.451 212 G N 1.520 110.148 108.800 -0.287 0.000 2.180 212 G HA2 -0.324 3.636 3.960 0.001 0.000 0.263 212 G HA3 -0.324 3.636 3.960 0.001 0.000 0.263 212 G C 0.499 175.201 174.900 -0.330 0.000 0.989 212 G CA 0.532 45.476 45.100 -0.259 0.000 0.692 212 G HN 0.566 nan 8.290 nan 0.000 0.526 213 I N 0.553 120.804 120.570 -0.531 0.000 2.587 213 I HA 0.484 4.654 4.170 0.001 0.000 0.284 213 I C 0.908 176.697 176.117 -0.547 0.000 1.134 213 I CA -0.163 60.811 61.300 -0.543 0.000 1.410 213 I CB 0.514 38.100 38.000 -0.689 0.000 1.392 213 I HN 0.275 nan 8.210 nan 0.000 0.545 214 S N 4.589 120.149 115.700 -0.233 0.000 2.579 214 S HA 0.730 5.201 4.470 0.001 0.000 0.275 214 S C 0.433 175.064 174.600 0.051 0.000 1.345 214 S CA 0.140 58.288 58.200 -0.086 0.000 1.031 214 S CB 1.165 64.347 63.200 -0.031 0.000 0.892 214 S HN 1.551 nan 8.310 nan 0.000 0.529 215 G N 1.339 110.240 108.800 0.170 0.000 2.293 215 G HA2 0.231 4.191 3.960 0.001 0.000 0.282 215 G HA3 0.231 4.191 3.960 0.001 0.000 0.282 215 G C -1.878 173.227 174.900 0.340 0.000 1.299 215 G CA -0.923 44.346 45.100 0.281 0.000 1.018 215 G HN 0.793 nan 8.290 nan 0.000 0.478 216 E N -0.998 119.355 120.200 0.255 0.000 2.277 216 E HA 0.749 5.099 4.350 0.001 0.000 0.266 216 E C -0.863 175.741 176.600 0.007 0.000 0.901 216 E CA -0.800 55.711 56.400 0.185 0.000 0.782 216 E CB 3.049 32.933 29.700 0.306 0.000 1.228 216 E HN 0.646 nan 8.360 nan 0.000 0.424 217 I N 0.723 121.185 120.570 -0.180 0.000 2.692 217 I HA 0.676 4.847 4.170 0.001 0.000 0.293 217 I C -0.842 174.936 176.117 -0.564 0.000 1.200 217 I CA -0.200 60.859 61.300 -0.401 0.000 1.036 217 I CB 1.678 39.088 38.000 -0.983 0.000 1.258 217 I HN 0.692 nan 8.210 nan 0.000 0.421 218 G N 6.339 114.714 108.800 -0.709 0.000 2.731 218 G HA2 0.575 4.535 3.960 0.001 0.000 0.309 218 G HA3 0.575 4.535 3.960 0.001 0.000 0.309 218 G C -2.168 172.562 174.900 -0.282 0.000 1.273 218 G CA -0.576 44.018 45.100 -0.843 0.000 0.798 218 G HN 0.664 nan 8.290 nan 0.000 0.509 219 I N -0.460 119.978 120.570 -0.219 0.000 2.730 219 I HA 0.704 4.875 4.170 0.001 0.000 0.298 219 I C -0.662 175.467 176.117 0.020 0.000 1.089 219 I CA -1.360 59.903 61.300 -0.062 0.000 1.041 219 I CB 2.268 40.129 38.000 -0.231 0.000 1.235 219 I HN 0.739 nan 8.210 nan 0.000 0.423 220 A N 7.741 130.600 122.820 0.066 0.000 2.644 220 A HA 0.697 5.018 4.320 0.001 0.000 0.343 220 A C -2.776 174.832 177.584 0.040 0.000 1.324 220 A CA -1.498 50.590 52.037 0.084 0.000 0.846 220 A CB -0.048 19.012 19.000 0.100 0.000 1.128 220 A HN 0.363 nan 8.150 nan 0.000 0.484 221 P HA 0.201 nan 4.420 nan 0.000 0.277 221 P C -0.298 177.049 177.300 0.078 0.000 1.240 221 P CA -0.443 62.681 63.100 0.041 0.000 0.798 221 P CB 0.805 32.556 31.700 0.084 0.000 0.979 222 N N 0.097 118.844 118.700 0.079 0.000 2.920 222 N HA 0.032 4.773 4.740 0.001 0.000 0.310 222 N C -0.836 174.708 175.510 0.056 0.000 1.384 222 N CA -0.232 52.868 53.050 0.083 0.000 1.083 222 N CB -0.861 37.674 38.487 0.080 0.000 1.389 222 N HN 0.095 nan 8.380 nan 0.000 0.521 223 T N 0.910 115.532 114.554 0.113 0.000 2.642 223 T HA -0.043 4.307 4.350 0.001 0.000 0.258 223 T C 0.300 175.089 174.700 0.148 0.000 1.022 223 T CA 0.488 62.672 62.100 0.141 0.000 1.266 223 T CB -0.355 68.643 68.868 0.217 0.000 0.987 223 T HN 0.261 nan 8.240 nan 0.000 0.518 224 S N 3.980 119.688 115.700 0.014 0.000 2.533 224 S HA 0.124 4.594 4.470 0.001 0.000 0.282 224 S C -0.127 174.578 174.600 0.175 0.000 1.304 224 S CA -0.699 57.503 58.200 0.004 0.000 1.063 224 S CB 0.504 63.580 63.200 -0.207 0.000 0.881 224 S HN 0.674 nan 8.310 nan 0.000 0.493 225 W N 1.957 123.264 121.300 0.012 0.000 2.512 225 W HA 0.606 5.266 4.660 0.000 0.000 0.335 225 W C -0.557 175.942 176.519 -0.033 0.000 1.088 225 W CA -0.935 56.423 57.345 0.021 0.000 1.236 225 W CB 1.552 31.112 29.460 0.167 0.000 1.307 225 W HN 0.636 nan 8.180 nan 0.000 0.567 226 A N 4.020 126.373 122.820 -0.779 0.000 2.455 226 A HA 0.615 4.936 4.320 0.001 0.000 0.300 226 A C -1.809 175.364 177.584 -0.685 0.000 1.040 226 A CA -0.558 51.142 52.037 -0.562 0.000 0.697 226 A CB 1.535 20.283 19.000 -0.421 0.000 1.265 226 A HN 0.291 nan 8.150 nan 0.000 0.407 227 V N 3.024 122.711 119.914 -0.378 0.000 2.427 227 V HA 0.402 4.523 4.120 0.001 0.000 0.286 227 V C -2.368 173.638 176.094 -0.146 0.000 1.034 227 V CA -1.840 60.327 62.300 -0.222 0.000 0.893 227 V CB 1.606 33.359 31.823 -0.117 0.000 0.982 227 V HN 0.763 nan 8.190 nan 0.000 0.452 228 P HA 0.044 nan 4.420 nan 0.000 0.266 228 P C -0.056 177.267 177.300 0.039 0.000 1.215 228 P CA 0.148 63.218 63.100 -0.050 0.000 0.763 228 P CB 0.297 31.961 31.700 -0.059 0.000 0.806 229 Y N 5.889 126.143 120.300 -0.078 0.000 2.114 229 Y HA -0.105 4.446 4.550 0.001 0.000 0.284 229 Y C 0.792 176.673 175.900 -0.032 0.000 1.143 229 Y CA 1.653 59.722 58.100 -0.051 0.000 1.135 229 Y CB 0.186 38.617 38.460 -0.049 0.000 0.980 229 Y HN 0.233 nan 8.280 nan 0.000 0.499 230 R N 0.027 120.526 120.500 -0.003 0.000 2.778 230 R HA 0.351 4.691 4.340 0.001 0.000 0.277 230 R C -0.077 176.196 176.300 -0.044 0.000 0.977 230 R CA -0.988 55.056 56.100 -0.093 0.000 0.950 230 R CB 1.221 31.490 30.300 -0.052 0.000 1.165 230 R HN -0.038 nan 8.270 nan 0.000 0.474 231 R N 1.957 122.425 120.500 -0.053 0.000 4.576 231 R HA 0.084 4.425 4.340 0.001 0.000 0.185 231 R C -1.030 175.248 176.300 -0.036 0.000 1.837 231 R CA 0.414 56.491 56.100 -0.039 0.000 1.520 231 R CB -0.468 29.811 30.300 -0.034 0.000 1.403 231 R HN 0.542 nan 8.270 nan 0.000 0.831 232 T N 0.730 115.263 114.554 -0.034 0.000 2.887 232 T HA 0.153 4.504 4.350 0.001 0.000 0.288 232 T C 0.894 175.559 174.700 -0.057 0.000 1.021 232 T CA -0.789 61.290 62.100 -0.035 0.000 1.000 232 T CB 2.432 71.292 68.868 -0.014 0.000 1.034 232 T HN 0.228 nan 8.240 nan 0.000 0.467 233 K N 1.533 121.891 120.400 -0.069 0.000 2.063 233 K HA -0.186 4.135 4.320 0.001 0.000 0.208 233 K C 2.099 178.616 176.600 -0.138 0.000 1.048 233 K CA 2.024 58.252 56.287 -0.098 0.000 0.928 233 K CB 0.009 32.453 32.500 -0.094 0.000 0.713 233 K HN 0.810 nan 8.250 nan 0.000 0.442 234 E N -0.058 120.052 120.200 -0.150 0.000 2.153 234 E HA -0.218 4.133 4.350 0.001 0.000 0.194 234 E C 1.192 177.705 176.600 -0.145 0.000 0.988 234 E CA 1.585 57.837 56.400 -0.246 0.000 0.811 234 E CB -0.152 29.372 29.700 -0.293 0.000 0.746 234 E HN 0.280 nan 8.360 nan 0.000 0.466 235 D N 0.606 120.970 120.400 -0.060 0.000 2.137 235 D HA -0.030 4.611 4.640 0.001 0.000 0.202 235 D C 2.046 178.280 176.300 -0.110 0.000 0.970 235 D CA 1.174 55.154 54.000 -0.034 0.000 0.837 235 D CB -0.096 40.710 40.800 0.010 0.000 0.981 235 D HN 0.237 nan 8.370 nan 0.000 0.475 236 M N 0.185 119.709 119.600 -0.127 0.000 2.159 236 M HA -0.103 4.378 4.480 0.001 0.000 0.263 236 M C 1.854 178.016 176.300 -0.229 0.000 1.063 236 M CA 1.262 56.463 55.300 -0.166 0.000 1.110 236 M CB -0.205 32.315 32.600 -0.133 0.000 1.374 236 M HN 0.006 nan 8.290 nan 0.000 0.411 237 E N 0.545 120.605 120.200 -0.234 0.000 2.107 237 E HA -0.091 4.260 4.350 0.001 0.000 0.191 237 E C 2.149 178.559 176.600 -0.317 0.000 0.982 237 E CA 1.031 57.255 56.400 -0.294 0.000 0.809 237 E CB -0.119 29.420 29.700 -0.269 0.000 0.756 237 E HN 0.501 nan 8.360 nan 0.000 0.459 238 A N 0.625 123.290 122.820 -0.258 0.000 1.972 238 A HA -0.172 4.149 4.320 0.001 0.000 0.219 238 A C 2.298 179.697 177.584 -0.308 0.000 1.169 238 A CA 0.997 52.881 52.037 -0.254 0.000 0.635 238 A CB -0.618 18.323 19.000 -0.100 0.000 0.810 238 A HN 0.336 nan 8.150 nan 0.000 0.446 239 C N -1.271 117.848 119.300 -0.301 0.000 2.467 239 C HA 0.133 4.594 4.460 0.001 0.000 0.279 239 C C 2.465 177.208 174.990 -0.413 0.000 1.347 239 C CA 0.485 59.281 59.018 -0.371 0.000 1.748 239 C CB -1.259 26.244 27.740 -0.395 0.000 1.977 239 C HN 0.658 nan 8.230 nan 0.000 0.501 240 L N 0.611 121.605 121.223 -0.381 0.000 2.093 240 L HA -0.123 4.218 4.340 0.001 0.000 0.208 240 L C 2.792 179.565 176.870 -0.161 0.000 1.085 240 L CA 1.404 56.023 54.840 -0.368 0.000 0.755 240 L CB -0.424 41.310 42.059 -0.543 0.000 0.904 240 L HN 0.384 nan 8.230 nan 0.000 0.435 241 R N -1.248 119.129 120.500 -0.205 0.000 2.148 241 R HA -0.108 4.233 4.340 0.001 0.000 0.227 241 R C 2.063 178.225 176.300 -0.229 0.000 1.103 241 R CA 0.918 56.912 56.100 -0.177 0.000 0.983 241 R CB -0.221 29.734 30.300 -0.575 0.000 0.874 241 R HN 0.252 nan 8.270 nan 0.000 0.451 242 V N 2.874 122.631 119.914 -0.260 0.000 2.270 242 V HA -0.273 3.848 4.120 0.001 0.000 0.245 242 V C 2.126 178.246 176.094 0.043 0.000 1.043 242 V CA 2.134 64.333 62.300 -0.169 0.000 1.014 242 V CB -0.608 31.068 31.823 -0.245 0.000 0.645 242 V HN 0.556 nan 8.190 nan 0.000 0.447 243 N N 0.591 119.268 118.700 -0.038 0.000 2.457 243 N HA -0.042 4.698 4.740 0.001 0.000 0.180 243 N C 1.804 177.443 175.510 0.216 0.000 1.050 243 N CA 1.315 54.406 53.050 0.067 0.000 0.906 243 N CB -0.097 38.374 38.487 -0.026 0.000 0.968 243 N HN 0.445 nan 8.380 nan 0.000 0.445 244 G N 1.320 110.283 108.800 0.271 0.000 2.394 244 G HA2 -0.224 3.737 3.960 0.001 0.000 0.214 244 G HA3 -0.224 3.737 3.960 0.001 0.000 0.214 244 G C 1.205 176.288 174.900 0.305 0.000 1.176 244 G CA 0.622 45.954 45.100 0.386 0.000 0.786 244 G HN 0.603 nan 8.290 nan 0.000 0.533 245 W N 2.200 123.440 121.300 -0.099 0.000 3.047 245 W HA 0.203 4.864 4.660 0.000 0.000 0.250 245 W C 1.482 177.990 176.519 -0.018 0.000 1.314 245 W CA 1.063 58.286 57.345 -0.204 0.000 1.540 245 W CB -1.030 28.179 29.460 -0.417 0.000 1.127 245 W HN 0.324 nan 8.180 nan 0.000 0.679 246 S N -0.786 114.890 115.700 -0.039 0.000 2.539 246 S HA 0.357 4.828 4.470 0.001 0.000 0.226 246 S C 1.727 176.517 174.600 0.316 0.000 1.054 246 S CA 0.657 58.788 58.200 -0.114 0.000 0.910 246 S CB -0.043 62.800 63.200 -0.595 0.000 0.818 246 S HN 0.199 nan 8.310 nan 0.000 0.490 247 G N 1.232 110.230 108.800 0.330 0.000 2.849 247 G HA2 0.175 4.136 3.960 0.001 0.000 0.202 247 G HA3 0.175 4.136 3.960 0.001 0.000 0.202 247 G C 0.684 175.838 174.900 0.424 0.000 1.138 247 G CA 0.335 45.666 45.100 0.386 0.000 0.692 247 G HN 0.360 nan 8.290 nan 0.000 0.786 248 D N 0.125 120.792 120.400 0.445 0.000 2.149 248 D HA -0.122 4.519 4.640 0.001 0.000 0.198 248 D C 1.706 178.236 176.300 0.384 0.000 0.990 248 D CA 0.497 54.790 54.000 0.488 0.000 0.839 248 D CB -0.214 40.913 40.800 0.545 0.000 0.948 248 D HN 0.446 nan 8.370 nan 0.000 0.460 249 W N 0.140 121.493 121.300 0.089 0.000 2.364 249 W HA -0.252 4.408 4.660 0.001 0.000 0.281 249 W C 0.717 177.140 176.519 -0.161 0.000 1.219 249 W CA 1.061 58.371 57.345 -0.057 0.000 1.220 249 W CB -0.014 29.291 29.460 -0.257 0.000 1.127 249 W HN 0.141 nan 8.180 nan 0.000 0.556 250 Y N -0.895 119.555 120.300 0.250 0.000 2.500 250 Y HA 0.091 4.642 4.550 0.001 0.000 0.284 250 Y C 2.408 178.290 175.900 -0.030 0.000 1.118 250 Y CA 0.534 58.660 58.100 0.045 0.000 1.241 250 Y CB -0.972 37.517 38.460 0.047 0.000 1.171 250 Y HN -0.286 nan 8.280 nan 0.000 0.540 251 L N -0.140 121.188 121.223 0.175 0.000 2.156 251 L HA -0.142 4.199 4.340 0.001 0.000 0.208 251 L C 1.448 178.409 176.870 0.152 0.000 1.095 251 L CA 1.145 56.021 54.840 0.059 0.000 0.770 251 L CB -0.302 41.602 42.059 -0.258 0.000 0.914 251 L HN 0.149 nan 8.230 nan 0.000 0.439 252 D N -0.013 120.532 120.400 0.240 0.000 2.097 252 D HA -0.118 4.523 4.640 0.001 0.000 0.195 252 D C -0.576 175.743 176.300 0.031 0.000 0.989 252 D CA 1.248 55.427 54.000 0.299 0.000 0.827 252 D CB -1.314 39.719 40.800 0.388 0.000 0.966 252 D HN 0.206 nan 8.370 nan 0.000 0.456 253 P HA -0.033 nan 4.420 nan 0.000 0.220 253 P C 1.387 178.561 177.300 -0.211 0.000 1.148 253 P CA 0.817 63.720 63.100 -0.328 0.000 0.803 253 P CB 0.120 31.468 31.700 -0.587 0.000 0.782 254 I N -2.955 117.550 120.570 -0.108 0.000 2.277 254 I HA -0.200 3.970 4.170 0.001 0.000 0.243 254 I C 1.942 177.990 176.117 -0.116 0.000 1.094 254 I CA 1.443 62.709 61.300 -0.058 0.000 1.393 254 I CB -0.444 37.529 38.000 -0.045 0.000 1.078 254 I HN -0.074 nan 8.210 nan 0.000 0.417 255 Y N -0.627 119.508 120.300 -0.276 0.000 2.397 255 Y HA -0.010 4.541 4.550 0.001 0.000 0.292 255 Y C 1.675 177.257 175.900 -0.529 0.000 1.115 255 Y CA 1.107 58.938 58.100 -0.449 0.000 1.208 255 Y CB 0.097 38.096 38.460 -0.768 0.000 1.046 255 Y HN 0.025 nan 8.280 nan 0.000 0.552 256 F N -2.051 117.887 119.950 -0.020 0.000 2.728 256 F HA 0.423 4.951 4.527 0.001 0.000 0.314 256 F C 1.687 177.102 175.800 -0.641 0.000 1.094 256 F CA 0.045 57.923 58.000 -0.203 0.000 1.217 256 F CB 0.069 39.048 39.000 -0.034 0.000 1.056 256 F HN -0.075 nan 8.300 nan 0.000 0.577 257 G N 1.442 109.760 108.800 -0.803 0.000 2.176 257 G HA2 -0.242 3.718 3.960 0.001 0.000 0.252 257 G HA3 -0.242 3.718 3.960 0.001 0.000 0.252 257 G C -0.097 174.652 174.900 -0.251 0.000 1.024 257 G CA 0.406 45.115 45.100 -0.652 0.000 0.755 257 G HN 0.541 nan 8.290 nan 0.000 0.507 258 E N -1.378 118.709 120.200 -0.188 0.000 2.375 258 E HA 0.549 4.900 4.350 0.001 0.000 0.280 258 E C -0.901 175.609 176.600 -0.149 0.000 0.972 258 E CA -1.378 54.941 56.400 -0.135 0.000 0.782 258 E CB 0.920 30.609 29.700 -0.018 0.000 1.229 258 E HN 0.094 nan 8.360 nan 0.000 0.439 259 Y N 1.635 121.831 120.300 -0.174 0.000 2.457 259 Y HA 0.178 4.729 4.550 0.001 0.000 0.341 259 Y C -1.693 174.140 175.900 -0.112 0.000 1.240 259 Y CA -1.575 56.334 58.100 -0.319 0.000 1.437 259 Y CB 0.372 38.465 38.460 -0.611 0.000 1.328 259 Y HN 0.342 nan 8.280 nan 0.000 0.588 260 P HA -0.071 nan 4.420 nan 0.000 0.262 260 P C 0.316 177.612 177.300 -0.006 0.000 1.199 260 P CA -0.072 63.056 63.100 0.047 0.000 0.763 260 P CB 1.060 32.688 31.700 -0.119 0.000 0.790 261 K N 3.587 124.042 120.400 0.091 0.000 2.034 261 K HA -0.179 4.141 4.320 0.001 0.000 0.214 261 K C 1.897 178.578 176.600 0.136 0.000 1.051 261 K CA 1.887 58.249 56.287 0.126 0.000 0.931 261 K CB -1.066 31.521 32.500 0.144 0.000 0.715 261 K HN 0.574 nan 8.250 nan 0.000 0.446 262 F N -0.265 119.755 119.950 0.117 0.000 2.202 262 F HA -0.162 4.365 4.527 0.001 0.000 0.301 262 F C 1.961 177.830 175.800 0.115 0.000 1.082 262 F CA 0.891 58.946 58.000 0.091 0.000 1.313 262 F CB -0.660 38.359 39.000 0.032 0.000 1.024 262 F HN -0.130 nan 8.300 nan 0.000 0.495 263 M N 0.678 119.967 119.600 -0.518 0.000 2.236 263 M HA 0.026 4.507 4.480 0.001 0.000 0.266 263 M C 2.352 178.686 176.300 0.057 0.000 1.070 263 M CA 1.082 56.199 55.300 -0.306 0.000 1.137 263 M CB -1.228 31.220 32.600 -0.253 0.000 1.378 263 M HN 0.360 nan 8.290 nan 0.000 0.426 264 L N 0.104 121.471 121.223 0.240 0.000 2.012 264 L HA -0.273 4.067 4.340 0.001 0.000 0.210 264 L C 2.070 179.068 176.870 0.213 0.000 1.073 264 L CA 1.249 56.276 54.840 0.311 0.000 0.748 264 L CB -0.738 41.457 42.059 0.227 0.000 0.891 264 L HN 0.265 nan 8.230 nan 0.000 0.431 265 D N -0.959 119.539 120.400 0.164 0.000 2.144 265 D HA -0.250 4.390 4.640 0.001 0.000 0.199 265 D C 1.780 178.151 176.300 0.118 0.000 0.984 265 D CA 1.017 55.096 54.000 0.132 0.000 0.834 265 D CB -0.289 40.594 40.800 0.139 0.000 0.955 265 D HN 0.469 nan 8.370 nan 0.000 0.465 266 W N 0.725 121.986 121.300 -0.065 0.000 2.355 266 W HA -0.262 4.399 4.660 0.001 0.000 0.309 266 W C 1.778 178.237 176.519 -0.100 0.000 1.206 266 W CA 1.003 58.259 57.345 -0.148 0.000 1.284 266 W CB -0.404 28.862 29.460 -0.324 0.000 1.145 266 W HN 0.011 nan 8.180 nan 0.000 0.502 267 Y N 0.907 121.279 120.300 0.120 0.000 2.200 267 Y HA -0.194 4.357 4.550 0.001 0.000 0.290 267 Y C 2.581 178.508 175.900 0.045 0.000 1.137 267 Y CA 1.908 60.051 58.100 0.072 0.000 1.163 267 Y CB -1.298 37.186 38.460 0.040 0.000 0.988 267 Y HN 0.116 nan 8.280 nan 0.000 0.518 268 E N 0.288 120.594 120.200 0.177 0.000 2.085 268 E HA -0.264 4.087 4.350 0.001 0.000 0.194 268 E C 2.160 178.745 176.600 -0.026 0.000 0.994 268 E CA 1.206 57.647 56.400 0.067 0.000 0.801 268 E CB -0.306 29.431 29.700 0.061 0.000 0.743 268 E HN 0.464 nan 8.360 nan 0.000 0.453 269 N N 0.271 118.922 118.700 -0.082 0.000 2.364 269 N HA -0.140 4.600 4.740 0.001 0.000 0.183 269 N C 1.695 177.097 175.510 -0.179 0.000 1.022 269 N CA 0.646 53.602 53.050 -0.157 0.000 0.883 269 N CB 0.049 38.385 38.487 -0.251 0.000 0.965 269 N HN 0.258 nan 8.380 nan 0.000 0.438 270 L N -0.530 120.608 121.223 -0.142 0.000 2.567 270 L HA 0.210 4.551 4.340 0.001 0.000 0.225 270 L C 1.080 177.807 176.870 -0.237 0.000 1.119 270 L CA 0.402 55.192 54.840 -0.083 0.000 0.871 270 L CB 0.136 42.283 42.059 0.147 0.000 1.036 270 L HN 0.213 nan 8.230 nan 0.000 0.459 271 G N -0.441 108.215 108.800 -0.241 0.000 2.203 271 G HA2 -0.273 3.688 3.960 0.001 0.000 0.231 271 G HA3 -0.273 3.688 3.960 0.001 0.000 0.231 271 G C -0.518 174.029 174.900 -0.588 0.000 1.058 271 G CA -0.523 44.343 45.100 -0.390 0.000 0.781 271 G HN 0.224 nan 8.290 nan 0.000 0.496 272 Y N -0.557 119.724 120.300 -0.031 0.000 2.425 272 Y HA 0.724 5.275 4.550 0.001 0.000 0.344 272 Y C 0.399 176.267 175.900 -0.053 0.000 0.969 272 Y CA -0.970 57.086 58.100 -0.072 0.000 1.052 272 Y CB 2.208 40.589 38.460 -0.132 0.000 1.215 272 Y HN 0.138 nan 8.280 nan 0.000 0.451 273 K N 3.488 123.924 120.400 0.060 0.000 2.523 273 K HA 0.401 4.722 4.320 0.001 0.000 0.257 273 K C -3.100 173.464 176.600 -0.060 0.000 0.932 273 K CA -2.142 54.154 56.287 0.014 0.000 0.812 273 K CB 2.629 35.131 32.500 0.003 0.000 1.326 273 K HN 0.269 nan 8.250 nan 0.000 0.433 274 P HA 0.077 nan 4.420 nan 0.000 0.271 274 P C -2.444 174.697 177.300 -0.266 0.000 1.216 274 P CA -1.235 61.728 63.100 -0.228 0.000 0.771 274 P CB 0.110 31.563 31.700 -0.411 0.000 0.864 275 P HA 0.149 nan 4.420 nan 0.000 0.238 275 P C 0.088 177.276 177.300 -0.186 0.000 1.729 275 P CA 0.092 63.120 63.100 -0.119 0.000 1.055 275 P CB -0.487 31.232 31.700 0.032 0.000 1.980 276 I N 1.694 122.097 120.570 -0.277 0.000 2.421 276 I HA 0.061 4.231 4.170 0.001 0.000 0.291 276 I C 0.752 176.915 176.117 0.077 0.000 1.089 276 I CA -0.371 60.851 61.300 -0.131 0.000 1.354 276 I CB 0.783 38.739 38.000 -0.072 0.000 1.413 276 I HN -0.062 nan 8.210 nan 0.000 0.513 277 V N 5.659 125.691 119.914 0.197 0.000 2.509 277 V HA 0.052 4.173 4.120 0.001 0.000 0.284 277 V C 0.290 176.455 176.094 0.118 0.000 1.047 277 V CA -0.586 61.797 62.300 0.139 0.000 0.952 277 V CB 1.632 33.544 31.823 0.148 0.000 0.988 277 V HN 0.686 nan 8.190 nan 0.000 0.469 278 D N 3.319 123.767 120.400 0.080 0.000 2.581 278 D HA 0.314 4.955 4.640 0.001 0.000 0.238 278 D C 1.110 177.450 176.300 0.068 0.000 1.145 278 D CA 2.124 56.164 54.000 0.066 0.000 0.866 278 D CB 0.392 41.222 40.800 0.049 0.000 1.151 278 D HN 0.933 nan 8.370 nan 0.000 0.500 279 G N 3.544 112.385 108.800 0.067 0.000 2.254 279 G HA2 -0.302 3.659 3.960 0.001 0.000 0.225 279 G HA3 -0.302 3.659 3.960 0.001 0.000 0.225 279 G C 1.134 176.075 174.900 0.068 0.000 1.003 279 G CA 0.383 45.518 45.100 0.060 0.000 0.622 279 G HN 0.561 nan 8.290 nan 0.000 0.507 280 D N 0.771 121.230 120.400 0.098 0.000 2.106 280 D HA -0.096 4.545 4.640 0.001 0.000 0.191 280 D C 2.702 179.046 176.300 0.073 0.000 0.997 280 D CA 1.676 55.740 54.000 0.106 0.000 0.834 280 D CB -0.221 40.719 40.800 0.235 0.000 0.956 280 D HN 0.353 nan 8.370 nan 0.000 0.448 281 M N 0.451 120.099 119.600 0.080 0.000 2.202 281 M HA -0.124 4.357 4.480 0.001 0.000 0.262 281 M C 1.864 178.191 176.300 0.046 0.000 1.063 281 M CA 1.262 56.572 55.300 0.017 0.000 1.097 281 M CB -1.015 31.582 32.600 -0.004 0.000 1.382 281 M HN -0.018 nan 8.290 nan 0.000 0.413 282 E N 0.300 120.540 120.200 0.067 0.000 2.152 282 E HA 0.007 4.357 4.350 0.001 0.000 0.192 282 E C 2.210 178.846 176.600 0.059 0.000 0.983 282 E CA 0.696 57.147 56.400 0.084 0.000 0.818 282 E CB -0.368 29.367 29.700 0.058 0.000 0.758 282 E HN 0.445 nan 8.360 nan 0.000 0.467 283 L N 0.112 121.358 121.223 0.039 0.000 2.093 283 L HA -0.082 4.258 4.340 0.001 0.000 0.208 283 L C 2.134 179.014 176.870 0.017 0.000 1.085 283 L CA 0.928 55.781 54.840 0.021 0.000 0.755 283 L CB -0.335 41.737 42.059 0.022 0.000 0.904 283 L HN 0.159 nan 8.230 nan 0.000 0.435 284 I N -1.272 119.312 120.570 0.023 0.000 2.439 284 I HA -0.209 3.962 4.170 0.001 0.000 0.251 284 I C 1.439 177.598 176.117 0.070 0.000 1.139 284 I CA 0.477 61.795 61.300 0.030 0.000 1.438 284 I CB -0.365 37.609 38.000 -0.043 0.000 1.085 284 I HN 0.201 nan 8.210 nan 0.000 0.427 285 H N 3.516 122.552 119.070 -0.058 0.000 3.775 285 H HA 0.142 4.699 4.556 0.001 0.000 0.200 285 H C -0.359 174.919 175.328 -0.084 0.000 1.655 285 H CA 0.032 56.039 56.048 -0.069 0.000 1.359 285 H CB -0.684 29.052 29.762 -0.043 0.000 1.643 285 H HN 0.188 nan 8.280 nan 0.000 0.706 286 Q N 1.952 121.746 119.800 -0.010 0.000 2.322 286 Q HA 0.328 4.668 4.340 0.001 0.000 0.265 286 Q C -2.460 173.446 176.000 -0.157 0.000 0.985 286 Q CA -2.376 53.357 55.803 -0.117 0.000 0.849 286 Q CB 1.684 30.352 28.738 -0.118 0.000 1.274 286 Q HN 0.362 nan 8.270 nan 0.000 0.449 287 P HA 0.045 nan 4.420 nan 0.000 0.263 287 P C -0.354 176.819 177.300 -0.210 0.000 1.195 287 P CA 0.318 63.281 63.100 -0.227 0.000 0.762 287 P CB 0.229 31.834 31.700 -0.157 0.000 0.799 288 I N -0.667 119.735 120.570 -0.280 0.000 2.648 288 I HA 0.419 4.589 4.170 0.001 0.000 0.304 288 I C 0.469 176.496 176.117 -0.150 0.000 1.009 288 I CA -0.704 60.461 61.300 -0.225 0.000 1.114 288 I CB 2.030 39.894 38.000 -0.226 0.000 1.293 288 I HN 0.110 nan 8.210 nan 0.000 0.449 289 D N 3.053 123.387 120.400 -0.110 0.000 2.277 289 D HA 0.082 4.723 4.640 0.001 0.000 0.208 289 D C -0.083 176.362 176.300 0.242 0.000 0.962 289 D CA 1.505 55.553 54.000 0.080 0.000 0.865 289 D CB 0.159 41.067 40.800 0.180 0.000 0.939 289 D HN 0.560 nan 8.370 nan 0.000 0.510 290 F N -1.248 118.773 119.950 0.118 0.000 2.773 290 F HA 0.494 5.021 4.527 0.001 0.000 0.314 290 F C -1.950 173.950 175.800 0.167 0.000 1.160 290 F CA -1.408 56.680 58.000 0.146 0.000 0.920 290 F CB 0.904 40.046 39.000 0.237 0.000 1.323 290 F HN -0.392 nan 8.300 nan 0.000 0.457 291 I N 1.511 122.302 120.570 0.368 0.000 2.436 291 I HA 0.577 4.748 4.170 0.001 0.000 0.289 291 I C 0.047 176.405 176.117 0.402 0.000 1.010 291 I CA -1.105 60.329 61.300 0.224 0.000 1.098 291 I CB 2.007 40.047 38.000 0.066 0.000 1.266 291 I HN 0.975 nan 8.210 nan 0.000 0.434 292 G N 7.339 116.355 108.800 0.360 0.000 2.350 292 G HA2 0.487 4.448 3.960 0.001 0.000 0.306 292 G HA3 0.487 4.448 3.960 0.001 0.000 0.306 292 G C -0.322 174.675 174.900 0.162 0.000 1.094 292 G CA -0.334 44.957 45.100 0.319 0.000 0.953 292 G HN 0.344 nan 8.290 nan 0.000 0.420 293 I N 2.797 123.447 120.570 0.134 0.000 2.325 293 I HA 0.188 4.358 4.170 0.001 0.000 0.291 293 I C -0.536 175.630 176.117 0.081 0.000 1.019 293 I CA -0.920 60.443 61.300 0.106 0.000 1.302 293 I CB 1.128 39.189 38.000 0.101 0.000 1.401 293 I HN 0.289 nan 8.210 nan 0.000 0.485 294 N N 6.976 125.726 118.700 0.084 0.000 2.501 294 N HA 0.240 4.981 4.740 0.001 0.000 0.245 294 N C -1.011 174.544 175.510 0.076 0.000 0.974 294 N CA -0.318 52.751 53.050 0.032 0.000 0.941 294 N CB 1.280 39.802 38.487 0.057 0.000 1.122 294 N HN 0.426 nan 8.380 nan 0.000 0.507 295 Y N 1.778 121.983 120.300 -0.157 0.000 2.446 295 Y HA 0.405 4.955 4.550 0.001 0.000 0.345 295 Y C -0.489 175.274 175.900 -0.229 0.000 0.984 295 Y CA -0.450 57.615 58.100 -0.057 0.000 1.058 295 Y CB 1.074 39.571 38.460 0.062 0.000 1.220 295 Y HN 0.471 nan 8.280 nan 0.000 0.455 296 Y N 0.981 120.892 120.300 -0.648 0.000 2.589 296 Y HA 0.258 4.808 4.550 0.000 0.000 0.274 296 Y C 0.573 176.299 175.900 -0.290 0.000 1.177 296 Y CA 0.486 58.472 58.100 -0.189 0.000 1.123 296 Y CB 1.051 39.561 38.460 0.082 0.000 1.330 296 Y HN 0.601 nan 8.280 nan 0.000 0.518 297 T N -0.540 113.700 114.554 -0.523 0.000 2.718 297 T HA 0.630 4.980 4.350 0.001 0.000 0.306 297 T C -1.677 173.020 174.700 -0.005 0.000 1.485 297 T CA 0.025 62.064 62.100 -0.102 0.000 0.997 297 T CB 1.099 70.021 68.868 0.091 0.000 1.504 297 T HN 0.182 nan 8.240 nan 0.000 0.497 298 S N 0.375 116.227 115.700 0.253 0.000 2.596 298 S HA 0.860 5.331 4.470 0.001 0.000 0.270 298 S C -0.608 174.009 174.600 0.028 0.000 1.155 298 S CA -0.339 58.012 58.200 0.252 0.000 0.827 298 S CB 1.398 64.956 63.200 0.596 0.000 1.130 298 S HN 1.356 nan 8.310 nan 0.000 0.467 299 S N 0.485 116.137 115.700 -0.080 0.000 2.823 299 S HA 0.795 5.266 4.470 0.001 0.000 0.316 299 S C -0.708 173.759 174.600 -0.221 0.000 1.116 299 S CA -0.948 57.164 58.200 -0.148 0.000 0.911 299 S CB 1.288 64.414 63.200 -0.124 0.000 1.276 299 S HN 0.985 nan 8.310 nan 0.000 0.565 300 M N 2.176 121.672 119.600 -0.174 0.000 2.046 300 M HA 0.496 4.977 4.480 0.001 0.000 0.309 300 M C -1.966 174.250 176.300 -0.140 0.000 0.935 300 M CA -0.380 54.839 55.300 -0.136 0.000 0.915 300 M CB 0.474 33.041 32.600 -0.055 0.000 1.474 300 M HN 0.743 nan 8.290 nan 0.000 0.415 301 N N 3.364 121.975 118.700 -0.149 0.000 2.459 301 N HA 0.728 5.469 4.740 0.001 0.000 0.288 301 N C -1.286 174.166 175.510 -0.096 0.000 1.186 301 N CA -0.701 52.254 53.050 -0.159 0.000 0.917 301 N CB 1.434 39.804 38.487 -0.195 0.000 1.219 301 N HN 0.651 nan 8.380 nan 0.000 0.525 302 R N -0.672 119.764 120.500 -0.107 0.000 2.707 302 R HA 0.390 4.730 4.340 0.001 0.000 0.272 302 R C -1.502 174.791 176.300 -0.012 0.000 1.011 302 R CA -0.902 55.186 56.100 -0.019 0.000 0.893 302 R CB 0.496 30.792 30.300 -0.007 0.000 1.233 302 R HN 0.453 nan 8.270 nan 0.000 0.464 303 Y N 2.380 122.631 120.300 -0.081 0.000 2.511 303 Y HA 0.250 4.800 4.550 0.001 0.000 0.332 303 Y C -0.770 175.098 175.900 -0.054 0.000 1.177 303 Y CA 0.319 58.372 58.100 -0.079 0.000 1.422 303 Y CB 0.706 39.133 38.460 -0.055 0.000 1.271 303 Y HN 0.782 nan 8.280 nan 0.000 0.550 304 N N 7.541 125.834 118.700 -0.678 0.000 2.699 304 N HA 0.241 4.981 4.740 0.001 0.000 0.271 304 N C -2.713 172.460 175.510 -0.561 0.000 1.216 304 N CA -1.606 51.109 53.050 -0.557 0.000 0.844 304 N CB 1.950 40.273 38.487 -0.272 0.000 1.462 304 N HN 0.258 nan 8.380 nan 0.000 0.555 305 P HA 0.066 nan 4.420 nan 0.000 0.226 305 P C 0.716 177.927 177.300 -0.148 0.000 1.153 305 P CA 0.640 63.561 63.100 -0.298 0.000 0.777 305 P CB 0.203 31.781 31.700 -0.202 0.000 0.794 306 G N -0.268 108.440 108.800 -0.153 0.000 2.553 306 G HA2 -0.007 3.953 3.960 0.001 0.000 0.278 306 G HA3 -0.007 3.953 3.960 0.001 0.000 0.278 306 G C 0.797 175.652 174.900 -0.075 0.000 1.349 306 G CA -0.316 44.728 45.100 -0.093 0.000 1.037 306 G HN 0.036 nan 8.290 nan 0.000 0.508 307 E N -0.433 119.735 120.200 -0.053 0.000 2.118 307 E HA -0.174 4.177 4.350 0.001 0.000 0.195 307 E C 2.764 179.333 176.600 -0.051 0.000 0.992 307 E CA 1.039 57.416 56.400 -0.039 0.000 0.804 307 E CB -0.147 29.537 29.700 -0.028 0.000 0.741 307 E HN 0.444 nan 8.360 nan 0.000 0.458 308 A N 1.054 123.834 122.820 -0.068 0.000 2.024 308 A HA -0.123 4.198 4.320 0.001 0.000 0.220 308 A C 2.350 179.874 177.584 -0.100 0.000 1.164 308 A CA 1.671 53.660 52.037 -0.080 0.000 0.643 308 A CB -0.819 18.128 19.000 -0.089 0.000 0.806 308 A HN 0.364 nan 8.150 nan 0.000 0.451 309 G N -1.568 107.162 108.800 -0.115 0.000 2.464 309 G HA2 0.393 4.353 3.960 0.001 0.000 0.217 309 G HA3 0.393 4.353 3.960 0.001 0.000 0.217 309 G C 1.134 175.971 174.900 -0.104 0.000 1.138 309 G CA 0.693 45.712 45.100 -0.135 0.000 0.793 309 G HN 1.664 nan 8.290 nan 0.000 0.539 310 G N -0.184 108.580 108.800 -0.061 0.000 2.693 310 G HA2 -0.274 3.686 3.960 0.001 0.000 0.226 310 G HA3 -0.274 3.686 3.960 0.001 0.000 0.226 310 G C 0.965 175.875 174.900 0.015 0.000 1.354 310 G CA 0.193 45.276 45.100 -0.028 0.000 0.873 310 G HN 0.352 nan 8.290 nan 0.000 0.562 311 M N -0.351 119.273 119.600 0.041 0.000 2.149 311 M HA 0.039 4.519 4.480 0.001 0.000 0.261 311 M C 2.296 178.720 176.300 0.207 0.000 1.064 311 M CA 2.062 57.431 55.300 0.114 0.000 1.102 311 M CB -0.805 31.873 32.600 0.130 0.000 1.369 311 M HN 0.521 nan 8.290 nan 0.000 0.408 312 L N -0.158 120.994 121.223 -0.117 0.000 2.591 312 L HA 0.055 4.396 4.340 0.001 0.000 0.228 312 L C 0.739 177.456 176.870 -0.256 0.000 1.133 312 L CA -0.135 54.465 54.840 -0.400 0.000 0.880 312 L CB -0.263 41.297 42.059 -0.832 0.000 1.033 312 L HN 0.253 nan 8.230 nan 0.000 0.450 313 S N 0.248 115.959 115.700 0.018 0.000 3.614 313 S HA -0.188 4.282 4.470 0.001 0.000 0.360 313 S C 0.424 174.953 174.600 -0.119 0.000 1.023 313 S CA 0.951 59.153 58.200 0.003 0.000 1.114 313 S CB -1.068 62.300 63.200 0.281 0.000 0.907 313 S HN 0.516 nan 8.310 nan 0.000 0.470 314 S N 0.776 116.360 115.700 -0.193 0.000 2.664 314 S HA 0.390 4.860 4.470 0.001 0.000 0.262 314 S C -0.673 173.812 174.600 -0.192 0.000 1.229 314 S CA -0.627 57.451 58.200 -0.203 0.000 1.151 314 S CB 0.929 63.952 63.200 -0.294 0.000 1.054 314 S HN 0.482 nan 8.310 nan 0.000 0.483 315 E N 3.823 123.919 120.200 -0.172 0.000 2.229 315 E HA 0.578 4.928 4.350 0.001 0.000 0.283 315 E C -0.098 176.393 176.600 -0.181 0.000 1.030 315 E CA -0.515 55.785 56.400 -0.167 0.000 0.836 315 E CB 1.034 30.634 29.700 -0.167 0.000 1.068 315 E HN 0.688 nan 8.360 nan 0.000 0.401 316 A N 5.415 128.138 122.820 -0.162 0.000 2.363 316 A HA 0.446 4.766 4.320 0.001 0.000 0.270 316 A C -0.308 177.171 177.584 -0.174 0.000 1.121 316 A CA -0.403 51.538 52.037 -0.161 0.000 0.800 316 A CB 0.336 19.261 19.000 -0.125 0.000 1.052 316 A HN 0.695 nan 8.150 nan 0.000 0.493 317 I N 1.748 122.196 120.570 -0.204 0.000 2.436 317 I HA 0.198 4.368 4.170 0.001 0.000 0.289 317 I C 0.634 176.680 176.117 -0.117 0.000 1.010 317 I CA -0.450 60.717 61.300 -0.222 0.000 1.098 317 I CB 1.978 39.699 38.000 -0.465 0.000 1.266 317 I HN 0.643 nan 8.210 nan 0.000 0.434 318 S N 5.800 121.460 115.700 -0.067 0.000 2.546 318 S HA 0.115 4.585 4.470 0.001 0.000 0.290 318 S C 1.055 175.668 174.600 0.020 0.000 1.290 318 S CA 0.063 58.258 58.200 -0.010 0.000 1.069 318 S CB 0.380 63.585 63.200 0.008 0.000 0.846 318 S HN 0.616 nan 8.310 nan 0.000 0.495 319 M N 4.321 123.949 119.600 0.046 0.000 2.556 319 M HA 0.179 4.660 4.480 0.001 0.000 0.245 319 M C 1.772 178.128 176.300 0.094 0.000 1.128 319 M CA 0.650 55.998 55.300 0.081 0.000 1.069 319 M CB -0.272 32.386 32.600 0.096 0.000 1.469 319 M HN 0.986 nan 8.290 nan 0.000 0.494 320 G N 1.258 110.108 108.800 0.083 0.000 2.155 320 G HA2 -0.257 3.703 3.960 0.001 0.000 0.257 320 G HA3 -0.257 3.703 3.960 0.001 0.000 0.257 320 G C 0.260 175.222 174.900 0.102 0.000 0.983 320 G CA 0.218 45.368 45.100 0.083 0.000 0.676 320 G HN 0.689 nan 8.290 nan 0.000 0.528 321 A N 0.684 123.580 122.820 0.127 0.000 2.346 321 A HA 0.680 5.001 4.320 0.001 0.000 0.252 321 A C -0.764 176.913 177.584 0.156 0.000 1.089 321 A CA -0.350 51.781 52.037 0.156 0.000 0.797 321 A CB 0.246 19.371 19.000 0.208 0.000 1.047 321 A HN 0.348 nan 8.150 nan 0.000 0.494 322 P HA 0.238 nan 4.420 nan 0.000 0.269 322 P C -0.884 176.536 177.300 0.201 0.000 1.209 322 P CA 0.169 63.370 63.100 0.169 0.000 0.776 322 P CB 0.582 32.386 31.700 0.175 0.000 0.876 323 K N 0.315 120.821 120.400 0.177 0.000 2.340 323 K HA 0.465 4.786 4.320 0.001 0.000 0.244 323 K C 0.525 177.198 176.600 0.121 0.000 0.973 323 K CA -0.728 55.656 56.287 0.162 0.000 0.828 323 K CB 1.462 34.036 32.500 0.123 0.000 1.226 323 K HN 0.457 nan 8.250 nan 0.000 0.437 324 T N -2.115 112.425 114.554 -0.025 0.000 2.788 324 T HA 0.089 4.440 4.350 0.001 0.000 0.280 324 T C 0.619 175.141 174.700 -0.297 0.000 0.984 324 T CA -0.554 61.325 62.100 -0.369 0.000 0.972 324 T CB 0.458 68.888 68.868 -0.730 0.000 1.039 324 T HN 0.392 nan 8.240 nan 0.000 0.530 325 D N -0.356 119.809 120.400 -0.392 0.000 2.351 325 D HA -0.004 4.636 4.640 0.001 0.000 0.216 325 D C 1.368 177.497 176.300 -0.286 0.000 0.968 325 D CA 0.500 54.370 54.000 -0.218 0.000 0.899 325 D CB -0.133 40.589 40.800 -0.131 0.000 0.907 325 D HN 0.580 nan 8.370 nan 0.000 0.514 326 I N -0.954 119.319 120.570 -0.495 0.000 3.883 326 I HA 0.091 4.261 4.170 0.001 0.000 0.326 326 I C 1.055 176.942 176.117 -0.384 0.000 1.283 326 I CA 0.436 61.421 61.300 -0.524 0.000 1.161 326 I CB 0.216 37.667 38.000 -0.914 0.000 1.012 326 I HN 0.090 nan 8.210 nan 0.000 0.421 327 G N 0.206 108.865 108.800 -0.236 0.000 2.141 327 G HA2 -0.235 3.725 3.960 0.001 0.000 0.231 327 G HA3 -0.235 3.725 3.960 0.001 0.000 0.231 327 G C -0.341 174.696 174.900 0.229 0.000 0.984 327 G CA -0.328 44.779 45.100 0.012 0.000 0.660 327 G HN 0.236 nan 8.290 nan 0.000 0.525 328 W N 1.930 123.228 121.300 -0.003 0.000 2.351 328 W HA 0.630 5.292 4.660 0.003 0.000 0.311 328 W C 0.631 177.200 176.519 0.084 0.000 1.168 328 W CA -1.749 55.617 57.345 0.035 0.000 1.200 328 W CB 0.252 29.730 29.460 0.029 0.000 1.221 328 W HN 0.191 nan 8.180 nan 0.000 0.519 329 E N 2.456 122.854 120.200 0.330 0.000 2.398 329 E HA 0.088 4.439 4.350 0.001 0.000 0.263 329 E C -0.070 176.758 176.600 0.381 0.000 1.046 329 E CA -0.263 56.310 56.400 0.289 0.000 0.908 329 E CB 0.939 30.772 29.700 0.222 0.000 0.963 329 E HN 0.062 nan 8.360 nan 0.000 0.431 330 I N 3.309 124.115 120.570 0.394 0.000 2.301 330 I HA 0.073 4.243 4.170 0.001 0.000 0.292 330 I C -0.560 175.836 176.117 0.465 0.000 1.046 330 I CA -0.128 61.464 61.300 0.487 0.000 1.282 330 I CB -0.367 37.905 38.000 0.453 0.000 1.409 330 I HN 0.534 nan 8.210 nan 0.000 0.484 331 Y N 5.925 126.440 120.300 0.358 0.000 2.592 331 Y HA 0.514 5.064 4.550 0.000 0.000 0.354 331 Y C 1.010 177.071 175.900 0.268 0.000 1.063 331 Y CA -0.639 57.629 58.100 0.280 0.000 1.205 331 Y CB 1.267 39.909 38.460 0.304 0.000 1.106 331 Y HN 0.674 nan 8.280 nan 0.000 0.649 332 A N 1.739 124.474 122.820 -0.142 0.000 1.948 332 A HA -0.227 4.094 4.320 0.001 0.000 0.220 332 A C 1.999 179.338 177.584 -0.409 0.000 1.177 332 A CA 2.145 53.832 52.037 -0.583 0.000 0.636 332 A CB -0.266 18.280 19.000 -0.758 0.000 0.815 332 A HN 0.788 nan 8.150 nan 0.000 0.449 333 E N -0.733 119.177 120.200 -0.484 0.000 2.265 333 E HA -0.099 4.252 4.350 0.001 0.000 0.196 333 E C 1.931 178.421 176.600 -0.184 0.000 0.996 333 E CA 0.740 56.918 56.400 -0.370 0.000 0.832 333 E CB -0.365 29.043 29.700 -0.486 0.000 0.756 333 E HN 0.595 nan 8.360 nan 0.000 0.491 334 G N 0.914 109.688 108.800 -0.043 0.000 2.448 334 G HA2 -0.246 3.714 3.960 0.001 0.000 0.219 334 G HA3 -0.246 3.714 3.960 0.001 0.000 0.219 334 G C 1.463 175.947 174.900 -0.693 0.000 1.127 334 G CA 0.298 45.443 45.100 0.076 0.000 0.766 334 G HN 0.251 nan 8.290 nan 0.000 0.552 335 L N -0.825 119.866 121.223 -0.887 0.000 1.994 335 L HA -0.088 4.252 4.340 0.001 0.000 0.208 335 L C 2.584 179.185 176.870 -0.448 0.000 1.071 335 L CA 1.821 56.122 54.840 -0.898 0.000 0.745 335 L CB -0.346 41.477 42.059 -0.392 0.000 0.892 335 L HN 0.382 nan 8.230 nan 0.000 0.431 336 Y N 1.039 121.120 120.300 -0.365 0.000 2.128 336 Y HA -0.322 4.229 4.550 0.001 0.000 0.284 336 Y C 2.253 177.982 175.900 -0.284 0.000 1.154 336 Y CA 2.041 59.993 58.100 -0.246 0.000 1.149 336 Y CB -0.367 37.984 38.460 -0.181 0.000 0.976 336 Y HN 0.314 nan 8.280 nan 0.000 0.505 337 D N 0.235 120.375 120.400 -0.433 0.000 2.123 337 D HA -0.188 4.453 4.640 0.001 0.000 0.196 337 D C 2.167 177.880 176.300 -0.979 0.000 0.992 337 D CA 1.511 55.160 54.000 -0.585 0.000 0.833 337 D CB -0.597 40.003 40.800 -0.333 0.000 0.954 337 D HN 0.417 nan 8.370 nan 0.000 0.455 338 L N 0.589 121.106 121.223 -1.177 0.000 2.056 338 L HA -0.074 4.267 4.340 0.001 0.000 0.207 338 L C 2.170 178.803 176.870 -0.395 0.000 1.078 338 L CA 1.335 55.607 54.840 -0.947 0.000 0.749 338 L CB -0.564 41.118 42.059 -0.630 0.000 0.901 338 L HN 0.009 nan 8.230 nan 0.000 0.433 339 L N -0.944 120.067 121.223 -0.353 0.000 2.046 339 L HA -0.198 4.142 4.340 0.001 0.000 0.208 339 L C 2.748 179.495 176.870 -0.204 0.000 1.077 339 L CA 1.254 55.976 54.840 -0.196 0.000 0.747 339 L CB -0.544 41.422 42.059 -0.156 0.000 0.896 339 L HN 0.259 nan 8.230 nan 0.000 0.432 340 R N -0.282 119.993 120.500 -0.374 0.000 2.081 340 R HA -0.237 4.104 4.340 0.001 0.000 0.235 340 R C 2.296 178.517 176.300 -0.132 0.000 1.131 340 R CA 1.687 57.588 56.100 -0.332 0.000 0.960 340 R CB -0.907 29.052 30.300 -0.568 0.000 0.856 340 R HN 0.324 nan 8.270 nan 0.000 0.436 341 Y N 0.456 120.628 120.300 -0.214 0.000 2.097 341 Y HA -0.214 4.337 4.550 0.001 0.000 0.282 341 Y C 2.019 177.932 175.900 0.022 0.000 1.152 341 Y CA 2.567 60.642 58.100 -0.042 0.000 1.136 341 Y CB -0.578 37.908 38.460 0.044 0.000 0.975 341 Y HN 0.105 nan 8.280 nan 0.000 0.498 342 T N 0.693 115.357 114.554 0.183 0.000 2.746 342 T HA -0.198 4.153 4.350 0.001 0.000 0.267 342 T C 2.085 176.854 174.700 0.116 0.000 1.039 342 T CA 1.400 63.649 62.100 0.249 0.000 1.142 342 T CB -0.781 68.210 68.868 0.206 0.000 0.866 342 T HN 0.506 nan 8.240 nan 0.000 0.444 343 A N 1.986 124.810 122.820 0.008 0.000 1.902 343 A HA -0.143 4.178 4.320 0.001 0.000 0.217 343 A C 2.116 179.667 177.584 -0.056 0.000 1.181 343 A CA 1.660 53.688 52.037 -0.016 0.000 0.623 343 A CB -0.550 18.427 19.000 -0.037 0.000 0.818 343 A HN 0.355 nan 8.150 nan 0.000 0.443 344 D N -0.481 119.849 120.400 -0.117 0.000 2.084 344 D HA -0.130 4.511 4.640 0.001 0.000 0.196 344 D C 1.927 178.097 176.300 -0.216 0.000 0.985 344 D CA 1.617 55.528 54.000 -0.149 0.000 0.826 344 D CB -0.314 40.386 40.800 -0.167 0.000 0.978 344 D HN 0.555 nan 8.370 nan 0.000 0.456 345 K N -0.219 119.944 120.400 -0.395 0.000 2.057 345 K HA -0.126 4.194 4.320 0.001 0.000 0.206 345 K C 1.046 177.335 176.600 -0.519 0.000 1.050 345 K CA 0.956 56.900 56.287 -0.571 0.000 0.935 345 K CB -0.041 31.870 32.500 -0.983 0.000 0.715 345 K HN 0.160 nan 8.250 nan 0.000 0.439 346 Y N -0.069 120.154 120.300 -0.129 0.000 2.583 346 Y HA 0.280 4.830 4.550 0.001 0.000 0.294 346 Y C 0.870 176.699 175.900 -0.117 0.000 1.170 346 Y CA 0.058 58.002 58.100 -0.261 0.000 1.265 346 Y CB 0.658 38.677 38.460 -0.736 0.000 1.119 346 Y HN 0.284 nan 8.280 nan 0.000 0.522 347 G N 1.332 110.158 108.800 0.043 0.000 2.198 347 G HA2 -0.387 3.573 3.960 0.001 0.000 0.257 347 G HA3 -0.387 3.573 3.960 0.001 0.000 0.257 347 G C 0.228 175.167 174.900 0.065 0.000 1.042 347 G CA 0.207 45.349 45.100 0.071 0.000 0.791 347 G HN 0.550 nan 8.290 nan 0.000 0.502 348 N N -1.061 117.664 118.700 0.041 0.000 2.688 348 N HA -0.130 4.610 4.740 0.001 0.000 0.258 348 N C -1.017 174.527 175.510 0.057 0.000 1.016 348 N CA 1.325 54.397 53.050 0.036 0.000 0.747 348 N CB -0.215 38.286 38.487 0.024 0.000 0.895 348 N HN 0.633 nan 8.380 nan 0.000 0.543 349 P HA 0.137 nan 4.420 nan 0.000 0.279 349 P C -0.299 177.040 177.300 0.064 0.000 1.282 349 P CA -0.249 62.917 63.100 0.110 0.000 0.788 349 P CB 0.390 32.201 31.700 0.184 0.000 1.139 350 T N 0.956 115.549 114.554 0.065 0.000 2.888 350 T HA 0.255 4.605 4.350 0.001 0.000 0.301 350 T C 0.256 174.915 174.700 -0.068 0.000 1.001 350 T CA 0.309 62.382 62.100 -0.045 0.000 1.147 350 T CB -0.456 68.383 68.868 -0.049 0.000 0.931 350 T HN 0.162 nan 8.240 nan 0.000 0.541 351 L N 3.475 124.581 121.223 -0.196 0.000 2.362 351 L HA 0.584 4.924 4.340 0.001 0.000 0.271 351 L C -1.187 175.506 176.870 -0.293 0.000 1.002 351 L CA -1.102 53.669 54.840 -0.115 0.000 0.818 351 L CB 1.570 43.623 42.059 -0.010 0.000 1.298 351 L HN 0.594 nan 8.230 nan 0.000 0.420 352 Y N 2.406 122.739 120.300 0.054 0.000 2.373 352 Y HA 0.408 4.958 4.550 0.001 0.000 0.336 352 Y C 0.029 175.898 175.900 -0.052 0.000 0.979 352 Y CA -0.671 57.385 58.100 -0.074 0.000 1.080 352 Y CB 1.921 40.246 38.460 -0.225 0.000 1.190 352 Y HN 0.363 nan 8.280 nan 0.000 0.446 353 I N 3.928 124.566 120.570 0.114 0.000 2.357 353 I HA 0.008 4.179 4.170 0.001 0.000 0.300 353 I C 0.989 177.043 176.117 -0.106 0.000 1.159 353 I CA 0.204 61.533 61.300 0.048 0.000 1.339 353 I CB 0.376 38.458 38.000 0.137 0.000 1.458 353 I HN 0.786 nan 8.210 nan 0.000 0.577 354 T N 1.332 115.831 114.554 -0.091 0.000 3.118 354 T HA 0.117 4.468 4.350 0.001 0.000 0.260 354 T C 0.554 175.189 174.700 -0.108 0.000 1.139 354 T CA 0.446 62.438 62.100 -0.179 0.000 1.085 354 T CB 0.016 68.797 68.868 -0.144 0.000 0.934 354 T HN 0.559 nan 8.240 nan 0.000 0.518 355 E N 0.380 120.515 120.200 -0.108 0.000 2.397 355 E HA 0.499 4.849 4.350 0.001 0.000 0.293 355 E C -1.732 174.704 176.600 -0.273 0.000 0.930 355 E CA -0.748 55.606 56.400 -0.078 0.000 0.793 355 E CB 1.595 31.257 29.700 -0.063 0.000 1.259 355 E HN 0.208 nan 8.360 nan 0.000 0.406 356 N N 1.550 120.131 118.700 -0.197 0.000 2.999 356 N HA 0.511 5.252 4.740 0.001 0.000 0.244 356 N C -1.475 174.158 175.510 0.204 0.000 1.106 356 N CA -0.121 52.826 53.050 -0.171 0.000 1.018 356 N CB 1.691 40.212 38.487 0.058 0.000 1.600 356 N HN 0.614 nan 8.380 nan 0.000 0.621 357 G N 0.707 109.740 108.800 0.389 0.000 2.550 357 G HA2 0.814 4.774 3.960 0.001 0.000 0.293 357 G HA3 0.814 4.774 3.960 0.001 0.000 0.293 357 G C -1.832 173.168 174.900 0.166 0.000 1.402 357 G CA -0.135 45.247 45.100 0.471 0.000 0.784 357 G HN 0.719 nan 8.290 nan 0.000 0.482 358 A N -1.356 121.320 122.820 -0.240 0.000 2.401 358 A HA 0.645 4.966 4.320 0.001 0.000 0.310 358 A C -0.410 176.589 177.584 -0.975 0.000 1.075 358 A CA -0.321 51.220 52.037 -0.827 0.000 0.746 358 A CB 1.487 19.795 19.000 -1.153 0.000 1.277 358 A HN 1.911 nan 8.150 nan 0.000 0.425 359 C N 2.544 120.959 119.300 -1.475 0.000 2.225 359 C HA 0.750 5.210 4.460 0.001 0.000 0.328 359 C C -1.501 172.852 174.990 -1.062 0.000 1.187 359 C CA -0.403 57.691 59.018 -1.541 0.000 1.665 359 C CB -2.058 24.651 27.740 -1.717 0.000 2.253 359 C HN 0.546 nan 8.230 nan 0.000 0.497 360 Y N 5.375 125.437 120.300 -0.398 0.000 2.329 360 Y HA 0.376 4.928 4.550 0.002 0.000 0.328 360 Y C 0.800 176.616 175.900 -0.140 0.000 0.992 360 Y CA -0.812 57.156 58.100 -0.220 0.000 1.151 360 Y CB 0.935 39.302 38.460 -0.156 0.000 1.150 360 Y HN 0.598 nan 8.280 nan 0.000 0.450 361 N N 2.025 120.758 118.700 0.055 0.000 2.471 361 N HA -0.012 4.728 4.740 0.001 0.000 0.205 361 N C -0.899 174.657 175.510 0.076 0.000 1.251 361 N CA 0.162 53.241 53.050 0.048 0.000 0.843 361 N CB -0.261 38.243 38.487 0.028 0.000 1.044 361 N HN 0.712 nan 8.380 nan 0.000 0.461 362 D N 0.117 120.564 120.400 0.079 0.000 2.493 362 D HA 0.208 4.848 4.640 0.001 0.000 0.240 362 D C 1.127 177.468 176.300 0.068 0.000 1.142 362 D CA 0.555 54.585 54.000 0.050 0.000 0.872 362 D CB 0.786 41.600 40.800 0.023 0.000 1.173 362 D HN 0.182 nan 8.370 nan 0.000 0.467 363 G N 0.890 109.697 108.800 0.012 0.000 2.938 363 G HA2 0.515 4.476 3.960 0.001 0.000 0.258 363 G HA3 0.515 4.476 3.960 0.001 0.000 0.258 363 G C -0.819 173.946 174.900 -0.226 0.000 1.356 363 G CA -0.764 44.293 45.100 -0.072 0.000 1.052 363 G HN 0.323 nan 8.290 nan 0.000 0.550 364 L N 0.906 121.913 121.223 -0.360 0.000 2.410 364 L HA 0.314 4.654 4.340 0.001 0.000 0.273 364 L C 0.943 177.716 176.870 -0.160 0.000 1.152 364 L CA 0.367 55.027 54.840 -0.300 0.000 0.855 364 L CB 1.177 43.048 42.059 -0.314 0.000 1.129 364 L HN 0.344 nan 8.230 nan 0.000 0.463 365 S N 2.742 118.360 115.700 -0.136 0.000 2.681 365 S HA 0.362 4.833 4.470 0.001 0.000 0.270 365 S C 1.400 175.978 174.600 -0.037 0.000 1.209 365 S CA -0.762 57.413 58.200 -0.041 0.000 0.988 365 S CB 0.730 63.964 63.200 0.056 0.000 1.006 365 S HN 0.511 nan 8.310 nan 0.000 0.558 366 L N 1.023 122.243 121.223 -0.005 0.000 2.450 366 L HA -0.110 4.230 4.340 0.001 0.000 0.224 366 L C 2.152 179.022 176.870 0.001 0.000 1.149 366 L CA 0.815 55.650 54.840 -0.008 0.000 0.816 366 L CB -0.455 41.605 42.059 0.001 0.000 0.932 366 L HN 0.751 nan 8.230 nan 0.000 0.449 367 D N 0.629 121.045 120.400 0.027 0.000 2.178 367 D HA -0.170 4.471 4.640 0.001 0.000 0.201 367 D C 1.683 177.983 176.300 0.000 0.000 0.980 367 D CA 1.513 55.547 54.000 0.056 0.000 0.842 367 D CB 0.324 41.244 40.800 0.199 0.000 0.948 367 D HN 0.443 nan 8.370 nan 0.000 0.472 368 G N 0.391 109.160 108.800 -0.051 0.000 2.195 368 G HA2 -0.235 3.726 3.960 0.001 0.000 0.224 368 G HA3 -0.235 3.726 3.960 0.001 0.000 0.224 368 G C 0.427 175.253 174.900 -0.124 0.000 0.990 368 G CA 0.160 45.213 45.100 -0.077 0.000 0.639 368 G HN 0.366 nan 8.290 nan 0.000 0.514 369 R N -0.827 119.562 120.500 -0.185 0.000 2.873 369 R HA 0.753 5.093 4.340 0.001 0.000 0.264 369 R C -0.771 175.243 176.300 -0.477 0.000 1.026 369 R CA -1.013 54.918 56.100 -0.282 0.000 1.002 369 R CB 1.143 31.296 30.300 -0.244 0.000 1.174 369 R HN 0.090 nan 8.270 nan 0.000 0.488 370 I N 2.354 122.698 120.570 -0.377 0.000 2.330 370 I HA 0.163 4.334 4.170 0.001 0.000 0.286 370 I C -0.173 175.789 176.117 -0.259 0.000 1.025 370 I CA -0.264 60.855 61.300 -0.302 0.000 1.197 370 I CB 0.829 38.738 38.000 -0.153 0.000 1.358 370 I HN 0.337 nan 8.210 nan 0.000 0.467 371 H N 5.286 124.353 119.070 -0.005 0.000 2.855 371 H HA 0.141 4.697 4.556 -0.001 0.000 0.238 371 H C -0.255 175.055 175.328 -0.030 0.000 1.847 371 H CA -0.395 55.652 56.048 -0.002 0.000 1.368 371 H CB -0.468 29.288 29.762 -0.010 0.000 1.758 371 H HN 0.529 nan 8.280 nan 0.000 0.546 372 D N 1.089 121.516 120.400 0.046 0.000 2.845 372 D HA -0.039 4.601 4.640 0.001 0.000 0.235 372 D C 1.092 177.346 176.300 -0.077 0.000 1.158 372 D CA -0.343 53.642 54.000 -0.025 0.000 0.990 372 D CB 0.538 41.339 40.800 0.002 0.000 1.094 372 D HN 0.098 nan 8.370 nan 0.000 0.486 373 Q N 0.854 120.605 119.800 -0.082 0.000 2.181 373 Q HA -0.144 4.197 4.340 0.001 0.000 0.205 373 Q C 1.677 177.556 176.000 -0.201 0.000 0.980 373 Q CA 1.097 56.826 55.803 -0.123 0.000 0.862 373 Q CB -0.023 28.661 28.738 -0.091 0.000 0.905 373 Q HN 0.501 nan 8.270 nan 0.000 0.429 374 R N -0.359 119.950 120.500 -0.319 0.000 2.096 374 R HA -0.094 4.247 4.340 0.001 0.000 0.235 374 R C 2.345 178.444 176.300 -0.335 0.000 1.127 374 R CA 1.318 57.107 56.100 -0.518 0.000 0.968 374 R CB -0.186 29.427 30.300 -1.145 0.000 0.861 374 R HN 0.119 nan 8.270 nan 0.000 0.440 375 R N 0.698 121.084 120.500 -0.189 0.000 2.073 375 R HA -0.022 4.318 4.340 0.001 0.000 0.229 375 R C 2.079 178.386 176.300 0.012 0.000 1.120 375 R CA 1.146 57.332 56.100 0.144 0.000 0.967 375 R CB -0.090 30.304 30.300 0.157 0.000 0.862 375 R HN 0.177 nan 8.270 nan 0.000 0.436 376 I N 1.134 121.578 120.570 -0.210 0.000 2.179 376 I HA -0.298 3.873 4.170 0.001 0.000 0.242 376 I C 1.578 177.366 176.117 -0.549 0.000 1.088 376 I CA 1.349 62.268 61.300 -0.635 0.000 1.357 376 I CB -0.366 37.203 38.000 -0.718 0.000 1.051 376 I HN 0.196 nan 8.210 nan 0.000 0.409 377 D N 0.109 120.362 120.400 -0.245 0.000 2.117 377 D HA -0.241 4.400 4.640 0.001 0.000 0.197 377 D C 1.914 178.249 176.300 0.058 0.000 0.987 377 D CA 1.438 55.380 54.000 -0.096 0.000 0.829 377 D CB -0.467 40.312 40.800 -0.035 0.000 0.961 377 D HN 0.375 nan 8.370 nan 0.000 0.460 378 Y N 1.598 121.937 120.300 0.064 0.000 2.114 378 Y HA -0.183 4.367 4.550 0.001 0.000 0.284 378 Y C 2.298 178.364 175.900 0.277 0.000 1.143 378 Y CA 1.419 59.660 58.100 0.235 0.000 1.135 378 Y CB -0.489 38.145 38.460 0.289 0.000 0.980 378 Y HN -0.113 nan 8.280 nan 0.000 0.499 379 L N -0.083 121.352 121.223 0.353 0.000 2.012 379 L HA -0.276 4.064 4.340 0.001 0.000 0.210 379 L C 2.836 179.871 176.870 0.275 0.000 1.073 379 L CA 1.301 56.336 54.840 0.325 0.000 0.748 379 L CB -1.194 41.055 42.059 0.317 0.000 0.891 379 L HN 0.383 nan 8.230 nan 0.000 0.431 380 A N -0.111 122.785 122.820 0.126 0.000 1.883 380 A HA -0.266 4.054 4.320 0.001 0.000 0.217 380 A C 2.327 179.981 177.584 0.116 0.000 1.186 380 A CA 2.069 54.250 52.037 0.240 0.000 0.624 380 A CB -0.552 18.518 19.000 0.116 0.000 0.822 380 A HN 0.359 nan 8.150 nan 0.000 0.444 381 M N -1.726 117.902 119.600 0.045 0.000 2.108 381 M HA -0.192 4.289 4.480 0.001 0.000 0.261 381 M C 2.125 178.340 176.300 -0.143 0.000 1.066 381 M CA 1.893 57.150 55.300 -0.071 0.000 1.107 381 M CB -0.546 31.992 32.600 -0.103 0.000 1.356 381 M HN 0.578 nan 8.290 nan 0.000 0.406 382 H N -0.210 118.809 119.070 -0.085 0.000 2.428 382 H HA 0.048 4.604 4.556 0.001 0.000 0.296 382 H C 1.914 177.279 175.328 0.060 0.000 1.062 382 H CA 1.091 57.131 56.048 -0.015 0.000 1.350 382 H CB -0.101 29.668 29.762 0.011 0.000 1.403 382 H HN 0.263 nan 8.280 nan 0.000 0.533 383 L N -0.188 121.143 121.223 0.181 0.000 2.217 383 L HA -0.091 4.249 4.340 0.001 0.000 0.211 383 L C 1.839 178.825 176.870 0.193 0.000 1.107 383 L CA 0.733 55.702 54.840 0.216 0.000 0.783 383 L CB -0.188 42.026 42.059 0.258 0.000 0.919 383 L HN 0.324 nan 8.230 nan 0.000 0.442 384 I N -0.726 119.826 120.570 -0.029 0.000 2.315 384 I HA -0.242 3.928 4.170 0.001 0.000 0.248 384 I C 2.501 178.526 176.117 -0.153 0.000 1.117 384 I CA 0.872 62.011 61.300 -0.269 0.000 1.404 384 I CB -0.152 37.568 38.000 -0.466 0.000 1.071 384 I HN 0.342 nan 8.210 nan 0.000 0.419 385 Q N 0.481 120.221 119.800 -0.100 0.000 2.172 385 Q HA -0.045 4.296 4.340 0.001 0.000 0.200 385 Q C 2.411 178.426 176.000 0.026 0.000 0.964 385 Q CA 1.487 57.245 55.803 -0.074 0.000 0.855 385 Q CB -0.343 28.332 28.738 -0.104 0.000 0.918 385 Q HN 0.525 nan 8.270 nan 0.000 0.444 386 A N 0.509 123.384 122.820 0.093 0.000 1.898 386 A HA -0.149 4.172 4.320 0.001 0.000 0.216 386 A C 2.377 179.966 177.584 0.009 0.000 1.181 386 A CA 1.852 53.994 52.037 0.175 0.000 0.620 386 A CB -0.659 18.560 19.000 0.365 0.000 0.819 386 A HN 0.340 nan 8.150 nan 0.000 0.442 387 S N -0.768 114.800 115.700 -0.221 0.000 2.382 387 S HA -0.192 4.278 4.470 0.001 0.000 0.228 387 S C 2.211 176.664 174.600 -0.244 0.000 1.027 387 S CA 1.471 59.331 58.200 -0.567 0.000 0.991 387 S CB -0.402 62.388 63.200 -0.684 0.000 0.823 387 S HN 0.609 nan 8.310 nan 0.000 0.469 388 R N 0.507 120.928 120.500 -0.131 0.000 2.083 388 R HA -0.071 4.269 4.340 0.001 0.000 0.237 388 R C 2.374 178.685 176.300 0.019 0.000 1.137 388 R CA 1.491 57.531 56.100 -0.100 0.000 0.951 388 R CB -0.726 29.457 30.300 -0.196 0.000 0.851 388 R HN 0.456 nan 8.270 nan 0.000 0.434 389 A N 1.093 123.991 122.820 0.129 0.000 1.902 389 A HA -0.147 4.173 4.320 0.001 0.000 0.217 389 A C 2.173 179.806 177.584 0.081 0.000 1.181 389 A CA 1.510 53.663 52.037 0.193 0.000 0.623 389 A CB -0.505 18.581 19.000 0.143 0.000 0.818 389 A HN 0.387 nan 8.150 nan 0.000 0.443 390 I N -0.431 120.149 120.570 0.016 0.000 2.226 390 I HA -0.197 3.974 4.170 0.001 0.000 0.245 390 I C 2.298 178.404 176.117 -0.019 0.000 1.100 390 I CA 1.175 62.471 61.300 -0.007 0.000 1.374 390 I CB -0.365 37.589 38.000 -0.076 0.000 1.057 390 I HN 0.297 nan 8.210 nan 0.000 0.413 391 E N 0.306 120.479 120.200 -0.046 0.000 2.204 391 E HA -0.232 4.119 4.350 0.001 0.000 0.194 391 E C 1.017 177.617 176.600 0.000 0.000 0.989 391 E CA 1.018 57.394 56.400 -0.039 0.000 0.824 391 E CB -0.304 29.356 29.700 -0.066 0.000 0.756 391 E HN 0.392 nan 8.360 nan 0.000 0.477 392 D N -0.606 119.819 120.400 0.042 0.000 2.325 392 D HA 0.078 4.719 4.640 0.001 0.000 0.234 392 D C 0.926 177.259 176.300 0.056 0.000 1.122 392 D CA 0.542 54.590 54.000 0.079 0.000 0.850 392 D CB -0.133 40.793 40.800 0.209 0.000 0.921 392 D HN 0.219 nan 8.370 nan 0.000 0.513 393 G N 0.401 109.221 108.800 0.034 0.000 2.184 393 G HA2 -0.302 3.658 3.960 0.001 0.000 0.264 393 G HA3 -0.302 3.658 3.960 0.001 0.000 0.264 393 G C 0.467 175.382 174.900 0.025 0.000 0.975 393 G CA 0.263 45.379 45.100 0.026 0.000 0.642 393 G HN 0.425 nan 8.290 nan 0.000 0.536 394 I N 0.910 121.497 120.570 0.028 0.000 2.529 394 I HA 0.121 4.291 4.170 0.001 0.000 0.284 394 I C 0.412 176.548 176.117 0.032 0.000 1.082 394 I CA -0.566 60.745 61.300 0.018 0.000 1.406 394 I CB 0.606 38.609 38.000 0.004 0.000 1.405 394 I HN -0.065 nan 8.210 nan 0.000 0.548 395 N N 5.952 124.665 118.700 0.022 0.000 3.193 395 N HA 0.095 4.836 4.740 0.001 0.000 0.312 395 N C -0.590 174.921 175.510 0.002 0.000 1.261 395 N CA -0.149 52.911 53.050 0.017 0.000 1.208 395 N CB -0.092 38.399 38.487 0.006 0.000 1.471 395 N HN 0.332 nan 8.380 nan 0.000 0.548 396 L N 1.603 122.863 121.223 0.062 0.000 2.283 396 L HA 0.188 4.529 4.340 0.001 0.000 0.287 396 L C 0.988 177.952 176.870 0.156 0.000 1.073 396 L CA 0.189 55.093 54.840 0.106 0.000 0.822 396 L CB 0.694 42.889 42.059 0.226 0.000 1.186 396 L HN -0.075 nan 8.230 nan 0.000 0.436 397 K N 3.760 124.101 120.400 -0.098 0.000 2.367 397 K HA 0.488 4.809 4.320 0.001 0.000 0.194 397 K C 0.407 176.763 176.600 -0.406 0.000 1.027 397 K CA 0.404 56.604 56.287 -0.145 0.000 1.075 397 K CB 0.800 33.145 32.500 -0.257 0.000 0.845 397 K HN 0.735 nan 8.250 nan 0.000 0.529 398 G N 0.096 108.596 108.800 -0.500 0.000 2.547 398 G HA2 0.383 4.343 3.960 0.001 0.000 0.291 398 G HA3 0.383 4.343 3.960 0.001 0.000 0.291 398 G C -2.321 172.355 174.900 -0.374 0.000 1.471 398 G CA -0.641 43.928 45.100 -0.885 0.000 0.798 398 G HN 0.004 nan 8.290 nan 0.000 0.504 399 Y N 0.366 120.373 120.300 -0.488 0.000 2.421 399 Y HA 0.756 5.306 4.550 0.000 0.000 0.339 399 Y C -0.831 175.123 175.900 0.090 0.000 0.996 399 Y CA -1.157 56.934 58.100 -0.015 0.000 1.046 399 Y CB 2.115 40.698 38.460 0.204 0.000 1.226 399 Y HN 0.488 nan 8.280 nan 0.000 0.445 400 M N 6.264 125.621 119.600 -0.404 0.000 2.035 400 M HA 0.239 4.720 4.480 0.001 0.000 0.286 400 M C -1.000 175.071 176.300 -0.381 0.000 0.907 400 M CA -0.817 54.352 55.300 -0.217 0.000 0.935 400 M CB 1.494 33.978 32.600 -0.194 0.000 1.557 400 M HN 0.714 nan 8.290 nan 0.000 0.426 401 E N 3.226 123.271 120.200 -0.259 0.000 2.384 401 E HA -0.003 4.348 4.350 0.001 0.000 0.266 401 E C -0.859 175.791 176.600 0.084 0.000 1.012 401 E CA -0.290 56.026 56.400 -0.139 0.000 0.901 401 E CB 0.887 30.550 29.700 -0.061 0.000 0.967 401 E HN 0.672 nan 8.360 nan 0.000 0.435 402 W N 4.749 126.062 121.300 0.022 0.000 2.303 402 W HA 0.212 4.873 4.660 0.001 0.000 0.318 402 W C -0.532 176.088 176.519 0.170 0.000 1.362 402 W CA 0.337 57.754 57.345 0.120 0.000 1.234 402 W CB 0.358 29.970 29.460 0.253 0.000 1.248 402 W HN 0.754 nan 8.180 nan 0.000 0.546 403 S N 4.263 119.283 115.700 -1.134 0.000 3.131 403 S HA -0.283 4.188 4.470 0.001 0.000 0.767 403 S C 0.281 174.682 174.600 -0.332 0.000 0.744 403 S CA 0.186 57.769 58.200 -1.027 0.000 1.466 403 S CB -0.788 61.810 63.200 -1.004 0.000 1.035 403 S HN 0.754 nan 8.310 nan 0.000 0.730 404 L N 6.284 127.390 121.223 -0.195 0.000 2.093 404 L HA 0.321 4.661 4.340 0.001 0.000 0.208 404 L C 0.904 177.768 176.870 -0.010 0.000 1.085 404 L CA 2.352 57.191 54.840 -0.001 0.000 0.755 404 L CB -0.205 41.892 42.059 0.063 0.000 0.904 404 L HN 0.820 nan 8.230 nan 0.000 0.435 405 M N -2.355 117.194 119.600 -0.083 0.000 2.593 405 M HA 0.456 4.936 4.480 0.001 0.000 0.290 405 M C -1.265 174.985 176.300 -0.083 0.000 1.244 405 M CA -0.958 54.297 55.300 -0.076 0.000 0.857 405 M CB 1.307 33.861 32.600 -0.078 0.000 1.738 405 M HN -0.280 nan 8.290 nan 0.000 0.461 406 D N 2.910 123.270 120.400 -0.067 0.000 2.472 406 D HA 0.275 4.916 4.640 0.001 0.000 0.237 406 D C -0.668 175.726 176.300 0.157 0.000 1.141 406 D CA 0.753 54.769 54.000 0.027 0.000 0.875 406 D CB 0.399 41.166 40.800 -0.054 0.000 1.192 406 D HN 0.778 nan 8.370 nan 0.000 0.450 407 N N -0.290 118.542 118.700 0.220 0.000 3.278 407 N HA 0.281 5.022 4.740 0.001 0.000 0.307 407 N C -1.213 174.367 175.510 0.117 0.000 1.551 407 N CA -0.926 52.260 53.050 0.227 0.000 0.794 407 N CB 0.092 38.585 38.487 0.010 0.000 1.770 407 N HN 0.218 nan 8.380 nan 0.000 0.612 408 F N 0.914 120.704 119.950 -0.266 0.000 2.490 408 F HA 0.243 4.771 4.527 0.001 0.000 0.357 408 F C 0.702 176.061 175.800 -0.735 0.000 1.166 408 F CA -0.382 57.127 58.000 -0.818 0.000 1.116 408 F CB 0.260 38.730 39.000 -0.882 0.000 1.171 408 F HN 0.578 nan 8.300 nan 0.000 0.576 409 E N 7.146 126.804 120.200 -0.904 0.000 2.515 409 E HA 0.141 4.491 4.350 0.001 0.000 0.315 409 E C -0.132 176.054 176.600 -0.690 0.000 1.523 409 E CA 0.087 56.108 56.400 -0.631 0.000 1.704 409 E CB -0.592 29.006 29.700 -0.170 0.000 1.395 409 E HN 0.711 nan 8.360 nan 0.000 0.490 410 W N 0.583 121.281 121.300 -1.003 0.000 2.259 410 W HA -0.477 4.183 4.660 0.001 0.000 0.293 410 W C 1.895 178.134 176.519 -0.466 0.000 1.351 410 W CA 1.109 57.939 57.345 -0.858 0.000 1.295 410 W CB -1.707 27.411 29.460 -0.570 0.000 0.892 410 W HN 0.306 nan 8.180 nan 0.000 0.520 411 A N -0.102 122.955 122.820 0.395 0.000 2.070 411 A HA -0.158 4.162 4.320 0.001 0.000 0.220 411 A C 1.633 179.310 177.584 0.155 0.000 1.159 411 A CA 1.993 54.284 52.037 0.424 0.000 0.656 411 A CB -0.591 18.747 19.000 0.563 0.000 0.800 411 A HN 0.495 nan 8.150 nan 0.000 0.453 412 E N -0.637 119.585 120.200 0.037 0.000 2.427 412 E HA 0.206 4.556 4.350 0.001 0.000 0.196 412 E C 1.443 177.946 176.600 -0.162 0.000 1.028 412 E CA 0.656 57.041 56.400 -0.025 0.000 0.864 412 E CB -0.470 29.233 29.700 0.005 0.000 0.813 412 E HN 0.680 nan 8.360 nan 0.000 0.514 413 G N 1.012 109.563 108.800 -0.414 0.000 2.539 413 G HA2 -0.346 3.615 3.960 0.001 0.000 0.256 413 G HA3 -0.346 3.615 3.960 0.001 0.000 0.256 413 G C 0.311 174.818 174.900 -0.655 0.000 1.233 413 G CA 0.256 45.038 45.100 -0.529 0.000 0.936 413 G HN 0.272 nan 8.290 nan 0.000 0.571 414 Y N 2.005 122.166 120.300 -0.231 0.000 2.482 414 Y HA 0.327 4.878 4.550 0.000 0.000 0.270 414 Y C 2.805 178.640 175.900 -0.109 0.000 1.152 414 Y CA 1.171 59.065 58.100 -0.345 0.000 1.292 414 Y CB -0.121 37.876 38.460 -0.773 0.000 1.070 414 Y HN 0.684 nan 8.280 nan 0.000 0.528 415 G N 0.179 109.006 108.800 0.045 0.000 2.450 415 G HA2 -0.154 3.807 3.960 0.001 0.000 0.220 415 G HA3 -0.154 3.807 3.960 0.001 0.000 0.220 415 G C 0.881 175.810 174.900 0.048 0.000 1.130 415 G CA 0.496 45.635 45.100 0.066 0.000 0.760 415 G HN 0.034 nan 8.290 nan 0.000 0.557 416 M N 1.117 120.729 119.600 0.019 0.000 2.108 416 M HA 0.388 4.869 4.480 0.001 0.000 0.354 416 M C -0.293 176.051 176.300 0.074 0.000 1.229 416 M CA -0.155 55.142 55.300 -0.005 0.000 1.081 416 M CB 1.437 34.034 32.600 -0.005 0.000 1.606 416 M HN 0.001 nan 8.290 nan 0.000 0.467 417 R N 2.340 122.835 120.500 -0.008 0.000 2.255 417 R HA 0.395 4.736 4.340 0.001 0.000 0.326 417 R C -0.253 176.010 176.300 -0.061 0.000 0.986 417 R CA -0.173 55.953 56.100 0.044 0.000 0.847 417 R CB 1.028 31.348 30.300 0.033 0.000 1.111 417 R HN 0.560 nan 8.270 nan 0.000 0.452 418 F N 0.178 120.113 119.950 -0.025 0.000 2.706 418 F HA 0.252 4.780 4.527 0.003 0.000 0.308 418 F C 1.532 177.295 175.800 -0.062 0.000 1.095 418 F CA -0.280 57.710 58.000 -0.016 0.000 1.244 418 F CB 0.927 39.992 39.000 0.107 0.000 1.063 418 F HN 0.617 nan 8.300 nan 0.000 0.582 419 G N 0.047 108.895 108.800 0.079 0.000 2.537 419 G HA2 0.361 4.322 3.960 0.001 0.000 0.273 419 G HA3 0.361 4.322 3.960 0.001 0.000 0.273 419 G C 0.730 175.663 174.900 0.054 0.000 1.189 419 G CA -0.430 44.676 45.100 0.010 0.000 0.881 419 G HN 0.170 nan 8.290 nan 0.000 0.535 420 L N -0.210 121.062 121.223 0.082 0.000 2.375 420 L HA 0.142 4.483 4.340 0.001 0.000 0.215 420 L C 0.267 177.210 176.870 0.123 0.000 1.108 420 L CA 0.303 55.242 54.840 0.165 0.000 0.830 420 L CB 0.069 42.296 42.059 0.279 0.000 0.959 420 L HN 0.103 nan 8.230 nan 0.000 0.457 421 V N -0.234 119.700 119.914 0.033 0.000 2.409 421 V HA 0.210 4.331 4.120 0.001 0.000 0.291 421 V C -0.121 175.931 176.094 -0.070 0.000 1.020 421 V CA -0.820 61.428 62.300 -0.087 0.000 0.848 421 V CB 1.403 33.136 31.823 -0.150 0.000 0.990 421 V HN 0.125 nan 8.190 nan 0.000 0.430 422 H N 4.565 123.544 119.070 -0.152 0.000 2.722 422 H HA 0.429 4.987 4.556 0.003 0.000 0.328 422 H C -1.225 173.973 175.328 -0.217 0.000 1.067 422 H CA 0.051 56.004 56.048 -0.159 0.000 1.447 422 H CB 1.546 31.222 29.762 -0.144 0.000 1.469 422 H HN 0.405 nan 8.280 nan 0.000 0.544 423 V N 6.605 126.056 119.914 -0.772 0.000 2.444 423 V HA 0.032 4.152 4.120 0.001 0.000 0.294 423 V C 0.248 175.739 176.094 -1.005 0.000 1.022 423 V CA -0.920 60.969 62.300 -0.685 0.000 0.850 423 V CB 1.567 33.025 31.823 -0.608 0.000 0.992 423 V HN 0.779 nan 8.190 nan 0.000 0.426 424 D N 3.815 123.914 120.400 -0.501 0.000 2.365 424 D HA 0.135 4.775 4.640 0.001 0.000 0.237 424 D C 0.379 176.458 176.300 -0.369 0.000 1.190 424 D CA -0.184 53.619 54.000 -0.327 0.000 0.867 424 D CB 0.979 41.750 40.800 -0.048 0.000 1.050 424 D HN 0.535 nan 8.370 nan 0.000 0.491 425 Y N 1.952 122.146 120.300 -0.177 0.000 2.483 425 Y HA -0.129 4.421 4.550 0.001 0.000 0.291 425 Y C 1.930 177.722 175.900 -0.179 0.000 1.143 425 Y CA 0.541 58.490 58.100 -0.253 0.000 1.289 425 Y CB 0.049 38.256 38.460 -0.421 0.000 0.983 425 Y HN 0.404 nan 8.280 nan 0.000 0.556 426 D N -1.222 119.179 120.400 0.001 0.000 2.183 426 D HA -0.072 4.569 4.640 0.001 0.000 0.205 426 D C 2.035 178.323 176.300 -0.019 0.000 0.962 426 D CA 1.894 55.892 54.000 -0.003 0.000 0.849 426 D CB -0.272 40.533 40.800 0.008 0.000 0.978 426 D HN 0.437 nan 8.370 nan 0.000 0.488 427 T N -2.043 112.490 114.554 -0.035 0.000 3.023 427 T HA 0.196 4.547 4.350 0.001 0.000 0.253 427 T C 1.386 176.057 174.700 -0.049 0.000 1.038 427 T CA -0.197 61.882 62.100 -0.035 0.000 0.962 427 T CB 0.215 69.064 68.868 -0.032 0.000 1.018 427 T HN 0.114 nan 8.240 nan 0.000 0.521 428 L N 0.308 121.485 121.223 -0.076 0.000 4.367 428 L HA -0.147 4.194 4.340 0.001 0.000 0.424 428 L C -0.082 176.732 176.870 -0.093 0.000 1.152 428 L CA -0.214 54.572 54.840 -0.090 0.000 0.974 428 L CB -2.117 39.914 42.059 -0.047 0.000 2.012 428 L HN 0.265 nan 8.230 nan 0.000 0.922 429 V N 0.853 120.714 119.914 -0.088 0.000 2.555 429 V HA 0.192 4.313 4.120 0.001 0.000 0.286 429 V C 1.034 177.076 176.094 -0.086 0.000 1.044 429 V CA 0.038 62.295 62.300 -0.072 0.000 1.026 429 V CB 1.360 33.153 31.823 -0.050 0.000 0.981 429 V HN 0.186 nan 8.190 nan 0.000 0.480 430 R N 3.003 123.449 120.500 -0.089 0.000 2.338 430 R HA 0.622 4.963 4.340 0.001 0.000 0.317 430 R C -0.710 175.527 176.300 -0.105 0.000 0.968 430 R CA -0.426 55.610 56.100 -0.107 0.000 0.849 430 R CB 1.505 31.729 30.300 -0.127 0.000 1.128 430 R HN 0.697 nan 8.270 nan 0.000 0.448 431 T N 4.392 118.894 114.554 -0.088 0.000 2.847 431 T HA 0.283 4.634 4.350 0.001 0.000 0.291 431 T C -2.586 172.001 174.700 -0.188 0.000 0.998 431 T CA -1.775 60.254 62.100 -0.119 0.000 0.967 431 T CB 1.974 70.785 68.868 -0.094 0.000 0.954 431 T HN 0.238 nan 8.240 nan 0.000 0.441 432 P HA 0.187 nan 4.420 nan 0.000 0.267 432 P C -0.018 177.087 177.300 -0.324 0.000 1.205 432 P CA -0.224 62.518 63.100 -0.598 0.000 0.765 432 P CB 0.562 31.588 31.700 -1.123 0.000 0.828 433 K N 2.152 122.446 120.400 -0.177 0.000 2.117 433 K HA 0.117 4.437 4.320 0.001 0.000 0.240 433 K C 0.819 177.445 176.600 0.043 0.000 1.031 433 K CA -0.453 55.813 56.287 -0.035 0.000 0.909 433 K CB 0.240 32.759 32.500 0.032 0.000 1.097 433 K HN 0.306 nan 8.250 nan 0.000 0.492 434 D N 0.282 120.769 120.400 0.145 0.000 2.178 434 D HA -0.137 4.504 4.640 0.001 0.000 0.201 434 D C 1.859 178.344 176.300 0.309 0.000 0.980 434 D CA 1.443 55.619 54.000 0.294 0.000 0.842 434 D CB -0.209 40.740 40.800 0.248 0.000 0.948 434 D HN 0.515 nan 8.370 nan 0.000 0.472 435 S N -0.231 115.605 115.700 0.226 0.000 2.399 435 S HA -0.187 4.283 4.470 0.001 0.000 0.231 435 S C 1.998 176.823 174.600 0.375 0.000 1.022 435 S CA 0.360 58.732 58.200 0.287 0.000 0.983 435 S CB -0.803 62.509 63.200 0.187 0.000 0.803 435 S HN 0.309 nan 8.310 nan 0.000 0.480 436 F N 2.084 122.073 119.950 0.065 0.000 2.051 436 F HA -0.104 4.423 4.527 0.001 0.000 0.296 436 F C 2.119 177.920 175.800 0.001 0.000 1.122 436 F CA 1.435 59.411 58.000 -0.039 0.000 1.201 436 F CB -0.564 38.237 39.000 -0.331 0.000 0.978 436 F HN 0.099 nan 8.300 nan 0.000 0.472 437 Y N -1.399 119.131 120.300 0.383 0.000 2.274 437 Y HA -0.217 4.333 4.550 -0.001 0.000 0.290 437 Y C 2.130 178.093 175.900 0.106 0.000 1.145 437 Y CA 1.318 59.540 58.100 0.203 0.000 1.203 437 Y CB -1.485 37.110 38.460 0.225 0.000 0.984 437 Y HN 0.393 nan 8.280 nan 0.000 0.533 438 W N -0.549 120.854 121.300 0.172 0.000 2.378 438 W HA -0.281 4.380 4.660 0.002 0.000 0.313 438 W C 2.362 178.899 176.519 0.030 0.000 1.197 438 W CA 1.748 59.148 57.345 0.091 0.000 1.304 438 W CB -1.061 28.468 29.460 0.114 0.000 1.148 438 W HN 0.120 nan 8.180 nan 0.000 0.494 439 Y N 2.083 122.361 120.300 -0.037 0.000 2.207 439 Y HA -0.253 4.298 4.550 0.001 0.000 0.287 439 Y C 2.574 178.157 175.900 -0.528 0.000 1.156 439 Y CA 2.473 60.357 58.100 -0.359 0.000 1.182 439 Y CB -0.993 37.449 38.460 -0.031 0.000 0.979 439 Y HN 0.106 nan 8.280 nan 0.000 0.521 440 K N -0.573 119.556 120.400 -0.452 0.000 2.032 440 K HA -0.151 4.170 4.320 0.001 0.000 0.209 440 K C 2.326 178.611 176.600 -0.526 0.000 1.048 440 K CA 1.641 57.614 56.287 -0.524 0.000 0.927 440 K CB -0.758 31.532 32.500 -0.350 0.000 0.712 440 K HN 0.411 nan 8.250 nan 0.000 0.441 441 G N 0.408 108.930 108.800 -0.464 0.000 2.408 441 G HA2 -0.181 3.780 3.960 0.001 0.000 0.217 441 G HA3 -0.181 3.780 3.960 0.001 0.000 0.217 441 G C 1.480 175.961 174.900 -0.699 0.000 1.150 441 G CA 0.837 45.642 45.100 -0.491 0.000 0.776 441 G HN 0.213 nan 8.290 nan 0.000 0.542 442 V N 1.241 120.607 119.914 -0.913 0.000 2.343 442 V HA -0.148 3.972 4.120 0.001 0.000 0.247 442 V C 2.777 178.166 176.094 -1.175 0.000 1.051 442 V CA 1.484 63.164 62.300 -1.033 0.000 1.036 442 V CB -0.379 30.740 31.823 -1.174 0.000 0.654 442 V HN 0.397 nan 8.190 nan 0.000 0.451 443 I N -0.053 119.730 120.570 -1.312 0.000 2.226 443 I HA -0.232 3.938 4.170 0.001 0.000 0.245 443 I C 2.721 178.395 176.117 -0.738 0.000 1.100 443 I CA 1.790 62.274 61.300 -1.360 0.000 1.374 443 I CB -0.473 36.890 38.000 -1.062 0.000 1.057 443 I HN 0.335 nan 8.210 nan 0.000 0.413 444 S N 0.728 116.083 115.700 -0.576 0.000 2.356 444 S HA -0.167 4.304 4.470 0.001 0.000 0.223 444 S C 2.220 176.618 174.600 -0.336 0.000 1.032 444 S CA 1.380 59.361 58.200 -0.366 0.000 1.005 444 S CB -0.105 62.905 63.200 -0.316 0.000 0.867 444 S HN 0.305 nan 8.310 nan 0.000 0.449 445 R N -0.288 119.903 120.500 -0.516 0.000 2.066 445 R HA 0.085 4.425 4.340 0.001 0.000 0.232 445 R C 1.907 177.969 176.300 -0.396 0.000 1.131 445 R CA 0.941 56.649 56.100 -0.653 0.000 0.955 445 R CB -0.448 29.027 30.300 -1.375 0.000 0.851 445 R HN 0.599 nan 8.270 nan 0.000 0.432 446 G N -0.762 107.843 108.800 -0.325 0.000 2.175 446 G HA2 -0.181 3.780 3.960 0.001 0.000 0.244 446 G HA3 -0.181 3.780 3.960 0.001 0.000 0.244 446 G C -0.177 174.965 174.900 0.404 0.000 0.982 446 G CA 0.318 45.507 45.100 0.148 0.000 0.641 446 G HN 0.378 nan 8.290 nan 0.000 0.527 447 W N -2.064 119.320 121.300 0.140 0.000 3.039 447 W HA 0.820 5.480 4.660 0.001 0.000 0.354 447 W C -1.734 174.868 176.519 0.138 0.000 1.206 447 W CA -1.752 55.725 57.345 0.220 0.000 1.134 447 W CB 1.005 30.537 29.460 0.118 0.000 1.493 447 W HN 0.445 nan 8.180 nan 0.000 0.591 448 L N 2.382 123.945 121.223 0.567 0.000 2.439 448 L HA 0.349 4.689 4.340 0.001 0.000 0.270 448 L C -1.126 176.059 176.870 0.525 0.000 0.972 448 L CA -0.258 54.824 54.840 0.404 0.000 0.836 448 L CB 1.485 43.789 42.059 0.409 0.000 1.255 448 L HN 0.413 nan 8.230 nan 0.000 0.404 449 D N 5.091 125.758 120.400 0.445 0.000 2.500 449 D HA 0.382 5.023 4.640 0.001 0.000 0.219 449 D C -0.978 175.501 176.300 0.299 0.000 1.137 449 D CA 0.074 54.297 54.000 0.372 0.000 0.946 449 D CB 0.303 41.350 40.800 0.411 0.000 1.022 449 D HN 0.352 nan 8.370 nan 0.000 0.518 450 L N 0.000 121.423 121.223 0.333 0.000 2.949 450 L HA 0.000 4.341 4.340 0.001 0.000 0.249 450 L CA 0.000 55.023 54.840 0.305 0.000 0.813 450 L CB 0.000 42.261 42.059 0.336 0.000 0.961 450 L HN 0.000 nan 8.230 nan 0.000 0.502