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_F 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 0.000 174.394 174.600 -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 63.089 63.200 -0.186 0.000 0.593 3 I N 6.020 126.403 120.570 -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 -0.344 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 1.188 30.970 29.762 0.033 0.000 1.397 4 H HN 0.463 nan 8.280 nan 0.000 0.473 5 M N 2.779 122.367 119.600 -0.019 0.000 2.255 5 M HA 0.316 4.797 4.480 0.001 0.000 0.336 5 M C -1.313 174.849 176.300 -0.229 0.000 1.135 5 M CA -0.083 55.229 55.300 0.021 0.000 1.145 5 M CB 0.312 32.895 32.600 -0.029 0.000 1.473 5 M HN 0.314 nan 8.290 nan 0.000 0.462 6 F N 3.048 123.045 119.950 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 -1.858 56.084 58.000 -0.098 0.000 0.915 6 F CB 1.352 40.253 39.000 -0.165 0.000 1.208 6 F HN 0.474 nan 8.300 nan 0.000 0.453 7 P HA -0.011 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 0.386 63.610 63.100 0.207 0.000 0.770 7 P CB 0.861 32.699 31.700 0.230 0.000 0.836 8 S N 1.673 117.501 115.700 0.214 0.000 2.383 8 S HA -0.164 4.307 4.470 0.001 0.000 0.229 8 S C 1.158 175.887 174.600 0.215 0.000 1.030 8 S CA 1.708 60.033 58.200 0.209 0.000 1.002 8 S CB -0.731 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 -0.370 120.146 120.400 0.194 0.000 2.370 9 D HA 0.000 4.641 4.640 0.001 0.000 0.230 9 D C 0.062 176.466 176.300 0.174 0.000 1.143 9 D CA -0.446 53.651 54.000 0.162 0.000 0.834 9 D CB -0.626 40.246 40.800 0.120 0.000 0.944 9 D HN 0.354 nan 8.370 nan 0.000 0.504 10 F N 2.218 122.190 119.950 0.037 0.000 2.538 10 F HA 0.146 4.674 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 7.004 127.020 120.400 -0.640 0.000 2.219 11 K HA 0.065 4.385 4.320 0.001 0.000 0.280 11 K C -1.217 175.125 176.600 -0.431 0.000 1.104 11 K CA -0.150 55.914 56.287 -0.372 0.000 0.925 11 K CB 0.298 32.668 32.500 -0.216 0.000 1.261 11 K HN 0.577 nan 8.250 nan 0.000 0.445 12 W N 1.569 122.843 121.300 -0.043 0.000 2.287 12 W HA 0.343 5.004 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 -0.110 57.262 57.345 0.044 0.000 1.201 12 W CB 1.382 30.820 29.460 -0.037 0.000 1.196 12 W HN 0.632 nan 8.180 nan 0.000 0.536 13 G N 0.560 109.600 108.800 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 -2.074 173.039 174.900 0.355 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 -1.154 118.926 119.914 0.277 0.000 3.147 14 V HA 0.899 5.020 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 0.084 62.535 62.300 0.250 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 2.631 125.525 122.820 0.124 0.000 2.469 15 A HA 1.039 5.359 4.320 0.001 0.000 0.299 15 A C -0.307 177.222 177.584 -0.091 0.000 1.098 15 A CA 0.068 52.155 52.037 0.083 0.000 0.737 15 A CB 2.193 21.324 19.000 0.219 0.000 1.312 15 A HN 1.584 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 1.132 178.696 177.584 -0.032 0.000 1.040 17 A CA -0.338 51.610 52.037 -0.148 0.000 0.697 17 A CB 1.095 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 1.236 124.099 122.820 0.073 0.000 1.863 18 A HA -0.229 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 2.535 54.691 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 1.639 nan 8.150 nan 0.000 0.454 19 Y N 0.795 121.094 120.300 -0.001 0.000 2.403 19 Y HA -0.164 4.387 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 2.004 60.052 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 -0.629 118.984 119.800 -0.312 0.000 2.245 20 Q HA -0.011 4.329 4.340 0.001 0.000 0.201 20 Q C 1.903 177.792 176.000 -0.184 0.000 0.955 20 Q CA 1.688 57.273 55.803 -0.363 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 -4.286 116.215 120.570 -0.116 0.000 4.338 21 I HA 0.147 4.317 4.170 0.001 0.000 0.315 21 I C 1.580 177.676 176.117 -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 38.084 38.000 0.012 0.000 1.257 21 I HN -0.138 nan 8.210 nan 0.000 0.444 22 E N 2.488 122.674 120.200 -0.024 0.000 2.035 22 E HA 0.030 4.380 4.350 0.001 0.000 0.204 22 E C 1.438 177.962 176.600 -0.126 0.000 1.025 22 E CA 1.691 58.072 56.400 -0.031 0.000 0.835 22 E CB -0.459 29.247 29.700 0.009 0.000 0.764 22 E HN 0.701 nan 8.360 nan 0.000 0.457 23 G N -0.139 108.551 108.800 -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 0.237 175.019 174.900 -0.197 0.000 1.341 23 G CA 0.037 45.034 45.100 -0.171 0.000 0.880 23 G HN 1.106 nan 8.290 nan 0.000 0.566 24 A N -2.294 120.445 122.820 -0.135 0.000 2.640 24 A HA -0.003 4.318 4.320 0.001 0.000 0.300 24 A C 1.198 178.651 177.584 -0.217 0.000 1.499 24 A CA 2.312 54.225 52.037 -0.206 0.000 0.759 24 A CB -2.046 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 -1.146 119.055 120.300 -0.166 0.000 2.333 25 Y HA 0.056 4.607 4.550 0.001 0.000 0.290 25 Y C 1.140 177.014 175.900 -0.042 0.000 1.144 25 Y CA 1.375 59.432 58.100 -0.071 0.000 1.228 25 Y CB -0.241 38.245 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 -0.921 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 52.439 53.050 -0.757 0.000 0.934 26 N CB 0.037 37.892 38.487 -1.053 0.000 1.255 26 N HN 0.562 nan 8.380 nan 0.000 0.509 27 E N -0.512 119.525 120.200 -0.272 0.000 2.336 27 E HA 0.246 4.596 4.350 0.001 0.000 0.267 27 E C -0.779 175.748 176.600 -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 0.669 176.982 176.300 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 0.525 45.624 45.100 -0.001 0.000 0.724 29 G HN 0.661 nan 8.290 nan 0.000 0.514 30 R N 0.543 121.018 120.500 -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 0.374 56.461 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 3.689 112.501 108.800 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 -0.078 174.847 174.900 0.042 0.000 1.177 31 G CA -0.823 44.284 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 0.049 0.000 2.243 32 M HA 0.244 4.725 4.480 0.001 0.000 0.341 32 M C 0.877 177.206 176.300 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 2.094 117.831 115.700 0.063 0.000 2.739 33 S HA 0.574 5.045 4.470 0.001 0.000 0.306 33 S C 1.162 175.764 174.600 0.003 0.000 1.115 33 S CA -0.941 57.278 58.200 0.032 0.000 0.985 33 S CB 0.946 64.191 63.200 0.076 0.000 1.133 33 S HN 0.733 nan 8.310 nan 0.000 0.541 34 I N -2.870 117.696 120.570 -0.005 0.000 2.454 34 I HA 0.030 4.200 4.170 0.001 0.000 0.254 34 I C 1.658 177.674 176.117 -0.167 0.000 1.156 34 I CA 0.995 62.245 61.300 -0.084 0.000 1.433 34 I CB -0.402 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 2.157 123.368 121.300 -0.150 0.000 2.518 35 W HA -0.028 4.633 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 29.048 29.460 -0.474 0.000 1.107 35 W HN 0.164 nan 8.180 nan 0.000 0.586 36 D N -0.997 119.300 120.400 -0.172 0.000 2.097 36 D HA -0.169 4.471 4.640 0.001 0.000 0.197 36 D C 2.108 178.252 176.300 -0.259 0.000 0.984 36 D CA 2.118 55.992 54.000 -0.210 0.000 0.826 36 D CB -0.418 40.411 40.800 0.048 0.000 0.973 36 D HN -0.072 nan 8.370 nan 0.000 0.460 37 T N 0.089 114.625 114.554 -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 0.725 62.856 62.100 0.052 0.000 1.150 37 T CB -0.536 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 2.173 122.030 119.950 -0.156 0.000 2.069 38 F HA -0.084 4.443 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 1.230 59.122 58.000 -0.179 0.000 1.214 38 F CB -0.748 37.959 39.000 -0.487 0.000 0.978 38 F HN 0.145 nan 8.300 nan 0.000 0.474 39 A N -1.019 121.915 122.820 0.190 0.000 1.972 39 A HA -0.238 4.083 4.320 0.001 0.000 0.219 39 A C 1.884 179.513 177.584 0.075 0.000 1.169 39 A CA 1.965 54.116 52.037 0.191 0.000 0.635 39 A CB -1.408 17.733 19.000 0.236 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 0.046 175.358 175.328 -0.027 0.000 0.999 40 H CA 0.348 56.400 56.048 0.006 0.000 1.256 40 H CB 0.101 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 3.356 117.925 114.554 0.025 0.000 2.779 41 T HA 0.101 4.452 4.350 0.001 0.000 0.296 41 T C -2.341 172.306 174.700 -0.090 0.000 0.938 41 T CA -1.392 60.670 62.100 -0.062 0.000 1.119 41 T CB 1.136 69.905 68.868 -0.165 0.000 0.891 41 T HN 0.059 nan 8.240 nan 0.000 0.526 42 P HA 0.189 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 0.882 63.960 63.100 -0.037 0.000 0.761 42 P CB 0.269 31.957 31.700 -0.020 0.000 0.785 43 G N 2.862 111.630 108.800 -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 1.257 176.095 174.900 -0.102 0.000 0.982 43 G CA 0.010 45.076 45.100 -0.056 0.000 0.632 43 G HN 0.443 nan 8.290 nan 0.000 0.529 44 K N -0.330 119.941 120.400 -0.214 0.000 2.137 44 K HA 0.342 4.663 4.320 0.001 0.000 0.202 44 K C 1.102 177.613 176.600 -0.149 0.000 1.052 44 K CA 0.946 56.975 56.287 -0.429 0.000 0.961 44 K CB 0.205 32.018 32.500 -1.146 0.000 0.741 44 K HN 0.423 nan 8.250 nan 0.000 0.452 45 V N 1.759 121.667 119.914 -0.011 0.000 2.680 45 V HA 0.211 4.332 4.120 0.001 0.000 0.309 45 V C 0.008 176.165 176.094 0.104 0.000 1.052 45 V CA -1.328 61.066 62.300 0.157 0.000 0.908 45 V CB 2.182 34.192 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 0.816 177.458 176.600 0.071 0.000 1.028 46 K CA 0.593 56.919 56.287 0.067 0.000 1.045 46 K CB -0.034 32.495 32.500 0.049 0.000 0.902 46 K HN 0.802 nan 8.250 nan 0.000 0.478 47 N N 2.455 121.194 118.700 0.064 0.000 2.900 47 N HA -0.211 4.530 4.740 0.001 0.000 0.240 47 N C 0.501 176.059 175.510 0.079 0.000 0.953 47 N CA 1.430 54.520 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 0.998 nan 8.380 nan 0.000 0.593 48 G N 0.008 108.861 108.800 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 -0.381 174.603 174.900 0.140 0.000 1.018 48 G CA 0.394 45.551 45.100 0.096 0.000 0.728 48 G HN 0.474 nan 8.290 nan 0.000 0.508 49 D N 0.654 121.165 120.400 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 0.718 54.876 54.000 0.263 0.000 0.918 49 D CB 0.850 41.812 40.800 0.270 0.000 1.181 49 D HN 0.725 nan 8.370 nan 0.000 0.435 50 N N -2.684 116.071 118.700 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 -0.340 0.000 0.843 50 N CB 0.811 39.220 38.487 -0.131 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 -1.199 0.000 3.379 51 G HA2 -0.025 3.936 3.960 0.001 0.000 0.253 51 G HA3 -0.025 3.936 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 0.228 118.636 118.700 -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 1.378 54.198 53.050 -0.383 0.000 0.852 52 N CB 0.001 38.282 38.487 -0.343 0.000 1.018 52 N HN 0.277 nan 8.380 nan 0.000 0.423 53 V N -0.855 118.991 119.914 -0.114 0.000 3.013 53 V HA 0.383 4.504 4.120 0.001 0.000 0.238 53 V C 1.316 177.355 176.094 -0.092 0.000 1.161 53 V CA 0.678 62.941 62.300 -0.063 0.000 1.170 53 V CB -0.482 31.320 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 2.135 54.172 52.037 0.002 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 -0.412 118.906 119.300 0.029 0.000 3.038 55 C HA 0.499 4.959 4.460 0.001 0.000 0.279 55 C C 0.982 175.968 174.990 -0.005 0.000 1.276 55 C CA 0.965 59.997 59.018 0.024 0.000 1.697 55 C CB -0.579 27.176 27.740 0.026 0.000 2.032 55 C HN 1.069 nan 8.230 nan 0.000 0.636 56 D N 0.579 120.965 120.400 -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 -1.222 39.599 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 -0.165 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 0.800 59.027 58.200 0.045 0.000 0.957 57 S CB -0.257 62.999 63.200 0.093 0.000 0.764 57 S HN 0.602 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 -0.126 4.424 4.550 0.001 0.000 0.291 58 Y C 1.671 177.376 175.900 -0.324 0.000 1.137 58 Y CA 1.538 59.261 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 0.325 175.636 175.328 -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 0.388 176.703 176.300 0.024 0.000 1.147 60 R CA -0.057 56.069 56.100 0.043 0.000 1.125 60 R CB 0.813 31.130 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 1.681 177.742 176.094 -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 31.693 31.823 -0.054 0.000 0.646 61 V HN 0.388 nan 8.190 nan 0.000 0.447 62 E N 0.085 120.260 120.200 -0.042 0.000 2.085 62 E HA -0.243 4.107 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 1.571 57.943 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 1.220 177.779 176.600 -0.069 0.000 0.985 63 E CA 1.260 57.630 56.400 -0.050 0.000 0.801 63 E CB 0.078 29.754 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 4.485 4.640 0.001 0.000 0.193 64 D C 2.012 178.206 176.300 -0.177 0.000 0.994 64 D CA 1.331 55.259 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 -0.503 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 0.213 119.968 119.800 -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 1.804 57.584 55.803 -0.040 0.000 0.844 66 Q CB -0.462 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 -0.461 120.749 121.223 -0.022 0.000 2.046 67 L HA -0.185 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 0.942 55.817 54.840 0.059 0.000 0.747 67 L CB -0.467 41.591 42.059 -0.000 0.000 0.896 67 L HN 0.273 nan 8.230 nan 0.000 0.432 68 L N 0.106 121.313 121.223 -0.026 0.000 2.046 68 L HA -0.219 4.121 4.340 0.001 0.000 0.208 68 L C 2.692 179.539 176.870 -0.038 0.000 1.077 68 L CA 1.581 56.376 54.840 -0.075 0.000 0.747 68 L CB -0.522 41.396 42.059 -0.235 0.000 0.896 68 L HN 0.365 nan 8.230 nan 0.000 0.432 69 K N -1.164 119.220 120.400 -0.028 0.000 2.228 69 K HA -0.083 4.237 4.320 0.001 0.000 0.202 69 K C 1.226 177.830 176.600 0.006 0.000 1.051 69 K CA 1.088 57.364 56.287 -0.019 0.000 0.960 69 K CB -0.173 32.315 32.500 -0.020 0.000 0.743 69 K HN 0.162 nan 8.250 nan 0.000 0.458 70 D N 1.330 121.772 120.400 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 0.684 54.770 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 0.142 121.340 121.223 -0.041 0.000 2.291 71 L HA 0.105 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 1.537 56.115 54.840 -0.436 0.000 0.799 71 L CB -0.390 41.404 42.059 -0.443 0.000 0.925 71 L HN 0.230 nan 8.230 nan 0.000 0.446 72 G N -1.063 107.632 108.800 -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 0.389 175.205 174.900 -0.141 0.000 0.989 72 G CA 0.263 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 0.630 120.479 119.914 -0.108 0.000 2.673 73 V HA 0.231 4.352 4.120 0.001 0.000 0.303 73 V C 1.514 177.630 176.094 0.036 0.000 1.046 73 V CA 0.717 63.005 62.300 -0.019 0.000 1.126 73 V CB 1.296 33.143 31.823 0.039 0.000 0.934 73 V HN 0.305 nan 8.190 nan 0.000 0.487 74 K N 3.561 124.015 120.400 0.091 0.000 2.334 74 K HA 0.251 4.571 4.320 0.001 0.000 0.195 74 K C -0.201 176.454 176.600 0.092 0.000 1.045 74 K CA 0.556 56.895 56.287 0.086 0.000 1.004 74 K CB 0.639 33.203 32.500 0.107 0.000 0.837 74 K HN 0.460 nan 8.250 nan 0.000 0.510 75 V N 1.065 121.052 119.914 0.122 0.000 2.841 75 V HA 0.283 4.404 4.120 0.001 0.000 0.310 75 V C -1.633 174.604 176.094 0.238 0.000 1.090 75 V CA -1.153 61.234 62.300 0.145 0.000 0.930 75 V CB 2.161 34.039 31.823 0.091 0.000 1.014 75 V HN 0.092 nan 8.190 nan 0.000 0.425 76 Y N 4.318 124.691 120.300 0.121 0.000 2.326 76 Y HA 0.632 5.183 4.550 0.001 0.000 0.329 76 Y C -0.229 175.821 175.900 0.249 0.000 0.973 76 Y CA -1.152 57.041 58.100 0.155 0.000 1.162 76 Y CB 1.364 39.907 38.460 0.139 0.000 1.147 76 Y HN 0.675 nan 8.280 nan 0.000 0.456 77 R N 7.089 127.469 120.500 -0.200 0.000 2.255 77 R HA 0.553 4.894 4.340 0.001 0.000 0.326 77 R C -1.607 174.442 176.300 -0.418 0.000 0.986 77 R CA -0.349 55.591 56.100 -0.267 0.000 0.847 77 R CB 0.421 30.557 30.300 -0.272 0.000 1.111 77 R HN 0.605 nan 8.270 nan 0.000 0.452 78 F N 0.546 120.221 119.950 -0.457 0.000 2.675 78 F HA 0.667 5.194 4.527 0.001 0.000 0.324 78 F C -0.983 174.753 175.800 -0.106 0.000 1.106 78 F CA -1.165 56.636 58.000 -0.331 0.000 0.970 78 F CB 1.279 40.051 39.000 -0.380 0.000 1.385 78 F HN 0.393 nan 8.300 nan 0.000 0.489 79 S N 1.272 117.007 115.700 0.058 0.000 2.600 79 S HA 0.780 5.251 4.470 0.001 0.000 0.300 79 S C -1.184 173.485 174.600 0.115 0.000 1.087 79 S CA -0.803 57.399 58.200 0.004 0.000 0.965 79 S CB 1.658 64.915 63.200 0.094 0.000 1.089 79 S HN 0.662 nan 8.310 nan 0.000 0.496 80 I N 2.406 122.975 120.570 -0.001 0.000 2.353 80 I HA 0.321 4.492 4.170 0.001 0.000 0.293 80 I C 0.632 176.862 176.117 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 6.574 122.471 115.700 0.329 0.000 2.423 81 S HA 0.021 4.492 4.470 0.001 0.000 0.302 81 S C 0.947 175.787 174.600 0.400 0.000 1.143 81 S CA -0.436 58.005 58.200 0.403 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 4.608 4.660 0.001 0.000 0.320 82 W C -1.704 174.774 176.519 -0.068 0.000 1.241 82 W CA 1.190 58.391 57.345 -0.239 0.000 1.264 82 W CB -1.919 27.288 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 1.619 179.017 177.300 0.162 0.000 1.148 83 P CA 1.916 65.076 63.100 0.100 0.000 0.779 83 P CB -0.308 31.432 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 1.618 178.103 176.300 0.308 0.000 1.033 84 R CA 1.063 57.319 56.100 0.259 0.000 1.000 84 R CB -0.079 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 -2.700 117.429 119.914 0.360 0.000 3.263 85 V HA 0.292 4.413 4.120 0.001 0.000 0.248 85 V C 0.695 176.958 176.094 0.280 0.000 1.145 85 V CA 0.326 62.835 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 0.995 122.389 121.223 0.285 0.000 2.514 86 L HA 0.440 4.780 4.340 0.001 0.000 0.257 86 L C -2.084 174.855 176.870 0.115 0.000 1.101 86 L CA -1.327 53.647 54.840 0.224 0.000 0.911 86 L CB 2.162 44.422 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 0.894 178.169 177.300 -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 -2.376 117.400 119.800 -0.040 0.000 2.247 88 Q HA 0.262 4.603 4.340 0.001 0.000 0.204 88 Q C 1.629 177.539 176.000 -0.151 0.000 0.872 88 Q CA 0.740 56.495 55.803 -0.081 0.000 0.951 88 Q CB -0.042 28.673 28.738 -0.038 0.000 1.099 88 Q HN 0.279 nan 8.270 nan 0.000 0.501 89 G N 0.887 109.570 108.800 -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 0.808 45.702 45.100 -0.343 0.000 0.618 89 G HN 0.487 nan 8.290 nan 0.000 0.521 90 T N -1.834 112.760 114.554 0.066 0.000 2.853 90 T HA 0.692 5.043 4.350 0.001 0.000 0.311 90 T C 0.896 175.640 174.700 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 2.382 111.228 108.800 0.076 0.000 2.650 91 G HA2 -0.180 3.780 3.960 0.001 0.000 0.264 91 G HA3 -0.180 3.780 3.960 0.001 0.000 0.264 91 G C 0.004 174.943 174.900 0.065 0.000 1.263 91 G CA 0.326 45.460 45.100 0.057 0.000 0.960 91 G HN 1.059 nan 8.290 nan 0.000 0.548 92 E N 0.609 120.842 120.200 0.055 0.000 2.585 92 E HA 0.314 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 -0.093 56.343 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 0.450 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 0.117 0.000 0.915 93 V CB 1.113 33.004 31.823 0.114 0.000 0.988 93 V HN 0.608 nan 8.190 nan 0.000 0.466 94 N N 4.174 122.959 118.700 0.142 0.000 2.482 94 N HA 0.140 4.880 4.740 0.001 0.000 0.242 94 N C 1.152 176.762 175.510 0.166 0.000 1.100 94 N CA -0.036 53.097 53.050 0.138 0.000 0.946 94 N CB 0.228 38.798 38.487 0.140 0.000 1.227 94 N HN 0.563 nan 8.380 nan 0.000 0.508 95 R N 2.947 123.531 120.500 0.139 0.000 2.152 95 R HA -0.119 4.222 4.340 0.001 0.000 0.232 95 R C 1.441 177.839 176.300 0.164 0.000 1.117 95 R CA 1.460 57.648 56.100 0.147 0.000 0.981 95 R CB -0.065 30.297 30.300 0.102 0.000 0.870 95 R HN 0.623 nan 8.270 nan 0.000 0.451 96 A N 0.063 122.974 122.820 0.152 0.000 1.933 96 A HA -0.082 4.239 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 1.694 53.831 52.037 0.166 0.000 0.628 96 A CB -0.986 18.102 19.000 0.146 0.000 0.814 96 A HN 0.555 nan 8.150 nan 0.000 0.444 97 G N -0.253 108.699 108.800 0.254 0.000 2.404 97 G HA2 -0.122 3.839 3.960 0.001 0.000 0.215 97 G HA3 -0.122 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 0.921 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 0.571 122.038 121.223 0.406 0.000 2.127 98 L HA -0.080 4.261 4.340 0.001 0.000 0.211 98 L C 2.463 179.608 176.870 0.460 0.000 1.089 98 L CA 0.992 56.123 54.840 0.485 0.000 0.757 98 L CB -0.315 41.993 42.059 0.416 0.000 0.899 98 L HN 0.110 nan 8.230 nan 0.000 0.434 99 D N -0.860 119.721 120.400 0.302 0.000 2.117 99 D HA -0.248 4.392 4.640 0.001 0.000 0.197 99 D C 1.856 178.255 176.300 0.165 0.000 0.987 99 D CA 1.276 55.403 54.000 0.211 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 0.735 121.015 120.300 -0.033 0.000 2.114 100 Y HA -0.310 4.240 4.550 0.001 0.000 0.284 100 Y C 2.023 177.801 175.900 -0.204 0.000 1.143 100 Y CA 1.539 59.496 58.100 -0.239 0.000 1.135 100 Y CB -0.763 37.449 38.460 -0.413 0.000 0.980 100 Y HN -0.045 nan 8.280 nan 0.000 0.499 101 Y N -0.419 119.851 120.300 -0.049 0.000 2.274 101 Y HA -0.227 4.324 4.550 0.001 0.000 0.290 101 Y C 2.824 178.620 175.900 -0.175 0.000 1.145 101 Y CA 1.716 59.708 58.100 -0.179 0.000 1.203 101 Y CB -0.918 37.581 38.460 0.066 0.000 0.984 101 Y HN 0.316 nan 8.280 nan 0.000 0.533 102 H N -0.525 118.595 119.070 0.084 0.000 2.357 102 H HA -0.084 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 0.004 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 0.519 121.032 120.500 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 0.132 nan 8.270 nan 0.000 0.436 104 L N 0.378 121.422 121.223 -0.299 0.000 1.994 104 L HA -0.122 4.218 4.340 0.001 0.000 0.208 104 L C 2.067 178.797 176.870 -0.233 0.000 1.071 104 L CA 1.625 56.252 54.840 -0.355 0.000 0.745 104 L CB -0.565 41.129 42.059 -0.607 0.000 0.892 104 L HN -0.004 nan 8.230 nan 0.000 0.431 105 V N 0.209 120.016 119.914 -0.178 0.000 2.392 105 V HA -0.305 3.816 4.120 0.001 0.000 0.249 105 V C 2.316 178.395 176.094 -0.026 0.000 1.059 105 V CA 1.978 64.237 62.300 -0.070 0.000 1.051 105 V CB -0.913 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 -0.445 119.947 120.400 -0.014 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 0.990 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 0.519 120.690 120.200 -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 0.231 56.597 56.400 -0.057 0.000 0.800 107 E CB -0.258 29.390 29.700 -0.086 0.000 0.746 107 E HN 0.350 nan 8.360 nan 0.000 0.452 108 L N 0.188 121.377 121.223 -0.057 0.000 1.970 108 L HA -0.237 4.103 4.340 0.001 0.000 0.212 108 L C 2.543 179.410 176.870 -0.004 0.000 1.071 108 L CA 0.856 55.678 54.840 -0.029 0.000 0.751 108 L CB -0.584 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 0.106 121.331 121.223 0.004 0.000 2.042 109 L HA -0.199 4.141 4.340 0.001 0.000 0.210 109 L C 2.731 179.605 176.870 0.006 0.000 1.076 109 L CA 2.033 56.880 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 -1.130 121.689 122.820 -0.002 0.000 2.070 110 A HA -0.138 4.183 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 1.490 53.524 52.037 -0.004 0.000 0.656 110 A CB -0.446 18.548 19.000 -0.010 0.000 0.800 110 A HN 0.556 nan 8.150 nan 0.000 0.453 111 N N -0.912 117.781 118.700 -0.011 0.000 2.238 111 N HA 0.197 4.937 4.740 0.001 0.000 0.222 111 N C 0.805 176.313 175.510 -0.004 0.000 1.133 111 N CA 0.699 53.742 53.050 -0.012 0.000 0.854 111 N CB 0.656 39.128 38.487 -0.025 0.000 1.041 111 N HN 0.538 nan 8.380 nan 0.000 0.510 112 G N 1.592 110.394 108.800 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 -0.033 45.074 45.100 0.012 0.000 0.769 112 G HN 0.352 nan 8.290 nan 0.000 0.507 113 I N 0.513 121.096 120.570 0.023 0.000 2.339 113 I HA 0.293 4.463 4.170 0.001 0.000 0.290 113 I C 0.595 176.751 176.117 0.065 0.000 0.994 113 I CA -0.683 60.645 61.300 0.046 0.000 1.191 113 I CB 1.597 39.621 38.000 0.040 0.000 1.343 113 I HN 0.225 nan 8.210 nan 0.000 0.458 114 E N 8.641 128.882 120.200 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 0.844 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 -1.253 175.999 177.300 -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 0.154 0.000 0.871 116 F N 3.864 123.676 119.950 -0.231 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 -0.688 0.000 1.090 116 F CA -0.986 56.763 58.000 -0.417 0.000 1.129 116 F CB 0.321 39.118 39.000 -0.337 0.000 1.367 116 F HN 0.262 nan 8.300 nan 0.000 0.465 117 C N 3.676 122.521 119.300 -0.758 0.000 2.514 117 C HA 0.626 5.087 4.460 0.001 0.000 0.392 117 C C 0.317 175.052 174.990 -0.425 0.000 1.294 117 C CA 0.149 58.566 59.018 -1.002 0.000 1.957 117 C CB -0.404 26.555 27.740 -1.302 0.000 2.541 117 C HN 0.828 nan 8.230 nan 0.000 0.569 118 T N 7.989 122.337 114.554 -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 1.064 69.945 68.868 0.021 0.000 0.946 118 T HN 0.632 nan 8.240 nan 0.000 0.453 119 L N 1.925 123.212 121.223 0.106 0.000 1.994 119 L HA 0.013 4.354 4.340 0.001 0.000 0.208 119 L C 0.456 177.540 176.870 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 -0.977 119.428 120.300 0.175 0.000 2.326 120 Y HA 0.293 4.844 4.550 0.001 0.000 0.331 120 Y C -0.380 175.674 175.900 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 6.533 125.426 119.070 -0.295 0.000 2.471 121 H HA 0.198 4.754 4.556 0.001 0.000 0.234 121 H C -0.811 174.190 175.328 -0.546 0.000 1.388 121 H CA -0.342 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 -0.224 120.695 121.300 -0.636 0.000 1.635 122 W HA -0.261 4.399 4.660 0.001 0.000 0.241 122 W C -0.053 176.469 176.519 0.005 0.000 0.979 122 W CA 0.999 58.180 57.345 -0.273 0.000 0.421 122 W CB -2.261 27.115 29.460 -0.140 0.000 1.984 122 W HN 0.592 nan 8.180 nan 0.000 1.327 123 D N 1.163 121.631 120.400 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 -0.239 53.928 54.000 0.280 0.000 0.971 123 D CB -0.552 40.408 40.800 0.267 0.000 1.123 123 D HN 0.065 nan 8.370 nan 0.000 0.467 124 L N 0.639 122.135 121.223 0.454 0.000 2.499 124 L HA 0.266 4.607 4.340 0.001 0.000 0.273 124 L C -2.391 174.453 176.870 -0.044 0.000 1.195 124 L CA -1.527 53.518 54.840 0.341 0.000 0.882 124 L CB 0.304 42.578 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 -0.244 176.910 177.300 -0.242 0.000 1.193 125 P CA 0.048 62.947 63.100 -0.335 0.000 0.763 125 P CB 0.713 32.051 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 -0.229 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 2.404 58.149 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 -0.031 122.705 122.820 -0.141 0.000 1.908 127 A HA -0.168 4.153 4.320 0.001 0.000 0.218 127 A C 2.067 179.551 177.584 -0.167 0.000 1.181 127 A CA 1.612 53.569 52.037 -0.134 0.000 0.627 127 A CB -0.732 18.190 19.000 -0.131 0.000 0.818 127 A HN 0.464 nan 8.150 nan 0.000 0.445 128 L N -1.377 119.694 121.223 -0.253 0.000 2.156 128 L HA -0.153 4.188 4.340 0.001 0.000 0.208 128 L C 2.767 179.494 176.870 -0.238 0.000 1.095 128 L CA 1.389 56.055 54.840 -0.289 0.000 0.770 128 L CB -0.428 41.347 42.059 -0.474 0.000 0.914 128 L HN 0.447 nan 8.230 nan 0.000 0.439 129 Q N 0.517 120.193 119.800 -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 -0.067 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 -0.798 118.950 119.800 -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 0.310 56.066 55.803 -0.077 0.000 0.946 131 Q CB 0.999 29.681 28.738 -0.092 0.000 1.062 131 Q HN 0.287 nan 8.270 nan 0.000 0.503 132 G N -0.643 108.115 108.800 -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 -0.430 108.294 108.800 -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 0.769 175.563 174.900 -0.176 0.000 1.242 133 G CA 0.833 45.818 45.100 -0.192 0.000 0.951 133 G HN 1.063 nan 8.290 nan 0.000 0.564 134 W N 1.579 122.876 121.300 -0.005 0.000 2.848 134 W HA 0.271 4.931 4.660 0.001 0.000 0.241 134 W C 2.486 179.088 176.519 0.138 0.000 1.289 134 W CA 0.554 57.918 57.345 0.031 0.000 1.396 134 W CB -0.158 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 -0.897 108.050 108.800 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 0.536 175.595 174.900 0.264 0.000 1.138 135 G CA 0.236 45.474 45.100 0.230 0.000 0.794 135 G HN 0.067 nan 8.290 nan 0.000 0.535 136 S N -0.756 115.006 115.700 0.103 0.000 2.525 136 S HA 0.404 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 57.464 58.200 -0.039 0.000 1.072 136 S CB 1.319 64.484 63.200 -0.058 0.000 1.027 136 S HN 0.288 nan 8.310 nan 0.000 0.500 137 R N 3.030 123.328 120.500 -0.338 0.000 2.237 137 R HA 0.058 4.399 4.340 0.001 0.000 0.219 137 R C 1.576 177.779 176.300 -0.161 0.000 1.080 137 R CA 0.965 56.838 56.100 -0.378 0.000 0.995 137 R CB -0.338 29.808 30.300 -0.258 0.000 0.875 137 R HN 0.695 nan 8.270 nan 0.000 0.462 138 I N 0.283 120.781 120.570 -0.120 0.000 2.286 138 I HA -0.258 3.912 4.170 0.001 0.000 0.248 138 I C 1.759 177.833 176.117 -0.072 0.000 1.115 138 I CA 1.372 62.627 61.300 -0.075 0.000 1.392 138 I CB -0.422 37.534 38.000 -0.073 0.000 1.065 138 I HN 0.127 nan 8.210 nan 0.000 0.418 139 T N 1.220 115.689 114.554 -0.143 0.000 2.881 139 T HA -0.067 4.283 4.350 0.001 0.000 0.270 139 T C 1.872 176.552 174.700 -0.034 0.000 1.068 139 T CA 1.084 63.049 62.100 -0.226 0.000 1.131 139 T CB -0.227 68.290 68.868 -0.585 0.000 0.871 139 T HN 0.292 nan 8.240 nan 0.000 0.479 140 I N 1.433 122.039 120.570 0.060 0.000 2.226 140 I HA -0.170 4.001 4.170 0.001 0.000 0.245 140 I C 2.231 178.485 176.117 0.228 0.000 1.100 140 I CA 1.133 62.569 61.300 0.226 0.000 1.374 140 I CB -0.405 37.673 38.000 0.130 0.000 1.057 140 I HN 0.139 nan 8.210 nan 0.000 0.413 141 D N 1.387 121.864 120.400 0.127 0.000 2.097 141 D HA -0.135 4.506 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 1.605 55.672 54.000 0.112 0.000 0.826 141 D CB -0.303 40.532 40.800 0.059 0.000 0.973 141 D HN 0.327 nan 8.370 nan 0.000 0.460 142 A N 0.553 123.487 122.820 0.190 0.000 1.908 142 A HA -0.204 4.117 4.320 0.001 0.000 0.218 142 A C 2.122 179.988 177.584 0.471 0.000 1.181 142 A CA 1.191 53.417 52.037 0.314 0.000 0.627 142 A CB -1.051 18.112 19.000 0.271 0.000 0.818 142 A HN 0.251 nan 8.150 nan 0.000 0.445 143 F N 0.704 120.849 119.950 0.325 0.000 2.186 143 F HA 0.023 4.550 4.527 0.001 0.000 0.299 143 F C 2.486 178.282 175.800 -0.006 0.000 1.090 143 F CA 0.978 59.039 58.000 0.102 0.000 1.307 143 F CB -0.298 38.899 39.000 0.329 0.000 1.019 143 F HN 0.246 nan 8.300 nan 0.000 0.489 144 A N -0.190 122.701 122.820 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 1.801 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 -1.578 118.590 120.200 -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 57.744 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 1.043 121.127 120.300 -0.361 0.000 2.145 146 Y HA -0.178 4.372 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 -0.906 36.865 38.460 -1.149 0.000 0.981 146 Y HN 0.115 nan 8.280 nan 0.000 0.507 147 A N 0.313 122.394 122.820 -1.231 0.000 1.883 147 A HA -0.264 4.056 4.320 0.001 0.000 0.217 147 A C 2.306 179.055 177.584 -1.391 0.000 1.186 147 A CA 1.970 53.067 52.037 -1.567 0.000 0.624 147 A CB -1.095 17.104 19.000 -1.334 0.000 0.822 147 A HN 0.655 nan 8.150 nan 0.000 0.444 148 E N -0.633 119.130 120.200 -0.729 0.000 2.085 148 E HA -0.226 4.125 4.350 0.001 0.000 0.194 148 E C 1.910 178.329 176.600 -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 29.372 29.700 -0.174 0.000 0.743 148 E HN 0.469 nan 8.360 nan 0.000 0.453 149 L N 0.516 121.557 121.223 -0.303 0.000 1.989 149 L HA -0.211 4.129 4.340 0.001 0.000 0.211 149 L C 2.207 178.974 176.870 -0.172 0.000 1.071 149 L CA 1.866 56.609 54.840 -0.161 0.000 0.749 149 L CB -0.454 41.560 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 2.338 178.563 176.300 -0.125 0.000 1.063 150 M CA 1.408 56.558 55.300 -0.250 0.000 1.110 150 M CB -1.438 30.902 32.600 -0.434 0.000 1.374 150 M HN 0.194 nan 8.290 nan 0.000 0.411 151 F N 1.139 120.822 119.950 -0.444 0.000 2.171 151 F HA -0.135 4.392 4.527 0.001 0.000 0.300 151 F C 2.333 178.006 175.800 -0.213 0.000 1.090 151 F CA 1.039 58.738 58.000 -0.502 0.000 1.293 151 F CB -1.126 37.562 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 1.992 178.654 176.600 0.103 0.000 1.052 152 K CA 0.894 57.209 56.287 0.045 0.000 0.952 152 K CB -0.024 32.487 32.500 0.019 0.000 0.729 152 K HN 0.129 nan 8.250 nan 0.000 0.446 153 E N 0.898 121.179 120.200 0.134 0.000 2.008 153 E HA -0.082 4.269 4.350 0.001 0.000 0.191 153 E C 1.942 178.697 176.600 0.258 0.000 0.986 153 E CA 1.140 57.684 56.400 0.240 0.000 0.807 153 E CB 0.006 29.863 29.700 0.262 0.000 0.766 153 E HN 0.235 nan 8.360 nan 0.000 0.450 154 L N 0.110 121.464 121.223 0.217 0.000 2.607 154 L HA 0.211 4.552 4.340 0.001 0.000 0.228 154 L C 2.139 179.248 176.870 0.398 0.000 1.123 154 L CA 0.202 55.176 54.840 0.223 0.000 0.890 154 L CB -0.053 42.112 42.059 0.177 0.000 1.103 154 L HN 0.130 nan 8.230 nan 0.000 0.468 155 G N 0.507 109.552 108.800 0.409 0.000 2.485 155 G HA2 -0.226 3.735 3.960 0.001 0.000 0.221 155 G HA3 -0.226 3.735 3.960 0.001 0.000 0.221 155 G C 1.507 176.537 174.900 0.216 0.000 1.115 155 G CA 0.839 46.154 45.100 0.357 0.000 0.751 155 G HN 0.485 nan 8.290 nan 0.000 0.567 156 G N -0.042 108.853 108.800 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 0.690 45.851 45.100 0.102 0.000 0.794 156 G HN 0.508 nan 8.290 nan 0.000 0.535 157 K N -0.738 119.739 120.400 0.128 0.000 2.350 157 K HA 0.319 4.640 4.320 0.001 0.000 0.196 157 K C 0.274 176.908 176.600 0.056 0.000 1.084 157 K CA 0.009 56.348 56.287 0.087 0.000 0.967 157 K CB 0.786 33.338 32.500 0.086 0.000 0.950 157 K HN 0.193 nan 8.250 nan 0.000 0.512 158 I N 2.359 122.977 120.570 0.080 0.000 2.336 158 I HA 0.134 4.304 4.170 0.001 0.000 0.292 158 I C 0.403 176.557 176.117 0.063 0.000 0.991 158 I CA -0.382 60.866 61.300 -0.086 0.000 1.227 158 I CB 1.286 39.006 38.000 -0.467 0.000 1.366 158 I HN -0.095 nan 8.210 nan 0.000 0.466 159 K N 5.315 125.673 120.400 -0.070 0.000 2.438 159 K HA 0.267 4.587 4.320 0.001 0.000 0.205 159 K C -0.346 176.197 176.600 -0.096 0.000 1.033 159 K CA 0.026 56.345 56.287 0.053 0.000 1.089 159 K CB 0.692 33.205 32.500 0.022 0.000 0.857 159 K HN 0.530 nan 8.250 nan 0.000 0.522 160 Q N 0.052 119.582 119.800 -0.451 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 -0.762 0.000 1.007 160 Q CA -0.210 55.106 55.803 -0.811 0.000 0.727 160 Q CB 1.308 29.065 28.738 -1.635 0.000 1.256 160 Q HN 0.026 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 1.449 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 2.769 123.571 120.570 0.388 0.000 2.447 162 I HA 0.154 4.325 4.170 0.001 0.000 0.287 162 I C 1.210 177.471 176.117 0.240 0.000 1.023 162 I CA -0.472 61.023 61.300 0.326 0.000 1.083 162 I CB 2.300 40.506 38.000 0.343 0.000 1.245 162 I HN 0.646 nan 8.210 nan 0.000 0.434 163 T N 3.243 117.925 114.554 0.214 0.000 2.643 163 T HA 0.061 4.412 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 1.131 63.318 62.100 0.145 0.000 1.163 163 T CB -0.099 68.997 68.868 0.379 0.000 0.865 163 T HN 0.214 nan 8.240 nan 0.000 0.407 164 F N 1.712 121.744 119.950 0.137 0.000 2.520 164 F HA 0.576 5.103 4.527 0.001 0.000 0.322 164 F C -0.059 175.758 175.800 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 5.015 4.740 0.001 0.000 0.271 165 N C -1.238 174.329 175.510 0.095 0.000 0.985 165 N CA -0.243 52.800 53.050 -0.012 0.000 0.921 165 N CB 0.551 38.830 38.487 -0.348 0.000 1.149 165 N HN 0.658 nan 8.380 nan 0.000 0.492 166 E N 1.600 121.842 120.200 0.071 0.000 2.291 166 E HA -0.175 4.176 4.350 0.001 0.000 0.181 166 E C -1.936 174.678 176.600 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 0.277 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 64.094 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 -0.441 120.645 121.300 -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 -0.103 0.000 1.274 168 W CB -0.965 28.395 29.460 -0.165 0.000 1.138 168 W HN -0.064 nan 8.180 nan 0.000 0.515 169 C N 1.001 120.200 119.300 -0.169 0.000 2.432 169 C HA -0.232 4.229 4.460 0.001 0.000 0.277 169 C C 2.879 177.347 174.990 -0.870 0.000 1.249 169 C CA 1.776 60.461 59.018 -0.556 0.000 1.725 169 C CB -1.486 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 0.400 119.500 119.600 -0.835 0.000 2.394 170 M HA 0.091 4.572 4.480 0.001 0.000 0.264 170 M C 1.824 177.816 176.300 -0.514 0.000 1.073 170 M CA 2.028 56.914 55.300 -0.689 0.000 1.111 170 M CB -0.393 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 0.619 123.101 122.820 -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 0.339 52.014 52.037 -0.603 0.000 0.651 171 A CB -0.845 17.828 19.000 -0.544 0.000 1.064 171 A HN 0.422 nan 8.150 nan 0.000 0.492 172 F N -0.403 119.009 119.950 -0.897 0.000 2.128 172 F HA -0.012 4.516 4.527 0.001 0.000 0.295 172 F C 2.054 177.323 175.800 -0.885 0.000 1.100 172 F CA 1.266 58.693 58.000 -0.955 0.000 1.260 172 F CB -0.396 37.680 39.000 -1.540 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 -1.089 0.000 2.191 173 L HA -0.130 4.210 4.340 0.001 0.000 0.212 173 L C 2.087 178.651 176.870 -0.510 0.000 1.103 173 L CA 1.599 55.984 54.840 -0.758 0.000 0.769 173 L CB -0.747 40.827 42.059 -0.810 0.000 0.908 173 L HN -0.019 nan 8.230 nan 0.000 0.438 174 S N -0.697 114.699 115.700 -0.506 0.000 2.427 174 S HA 0.084 4.555 4.470 0.001 0.000 0.224 174 S C 1.477 175.900 174.600 -0.294 0.000 1.047 174 S CA 0.735 58.703 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 -0.393 118.132 118.700 -0.292 0.000 2.220 175 N HA 0.154 4.895 4.740 0.001 0.000 0.195 175 N C 0.686 176.136 175.510 -0.100 0.000 1.123 175 N CA 0.263 53.193 53.050 -0.201 0.000 0.874 175 N CB 0.464 38.813 38.487 -0.230 0.000 0.995 175 N HN 0.371 nan 8.380 nan 0.000 0.498 176 Y N 0.967 121.114 120.300 -0.256 0.000 2.594 176 Y HA 0.327 4.878 4.550 0.001 0.000 0.283 176 Y C 1.651 177.510 175.900 -0.068 0.000 1.140 176 Y CA 0.407 58.426 58.100 -0.136 0.000 1.261 176 Y CB -0.189 38.248 38.460 -0.037 0.000 1.358 176 Y HN -0.200 nan 8.280 nan 0.000 0.513 177 L N -0.396 120.648 121.223 -0.298 0.000 2.477 177 L HA 0.284 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 0.704 55.349 54.840 -0.324 0.000 0.851 177 L CB -0.406 41.504 42.059 -0.248 0.000 0.994 177 L HN 0.432 nan 8.230 nan 0.000 0.462 178 G N 0.364 109.077 108.800 -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 0.527 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 -0.924 118.967 119.914 -0.039 0.000 2.725 179 V HA 0.153 4.273 4.120 0.001 0.000 0.247 179 V C 1.303 177.519 176.094 0.204 0.000 1.058 179 V CA 1.487 63.843 62.300 0.092 0.000 1.080 179 V CB -0.194 31.630 31.823 0.001 0.000 0.713 179 V HN 0.645 nan 8.190 nan 0.000 0.465 180 H N -1.152 117.736 119.070 -0.302 0.000 2.710 180 H HA 0.664 5.221 4.556 0.001 0.000 0.361 180 H C 0.153 174.730 175.328 -1.253 0.000 1.175 180 H CA -0.628 55.028 56.048 -0.653 0.000 1.206 180 H CB 1.710 31.253 29.762 -0.365 0.000 1.750 180 H HN 0.341 nan 8.280 nan 0.000 0.553 181 A N 2.179 123.796 122.820 -2.006 0.000 2.531 181 A HA 0.044 4.364 4.320 0.001 0.000 0.236 181 A C -1.696 175.465 177.584 -0.706 0.000 1.062 181 A CA -0.872 50.197 52.037 -1.613 0.000 0.760 181 A CB -0.083 17.801 19.000 -1.860 0.000 0.995 181 A HN 0.564 nan 8.150 nan 0.000 0.501 182 P HA 0.080 nan 4.420 nan 0.000 0.223 182 P C 0.768 177.966 177.300 -0.171 0.000 1.151 182 P CA 1.557 64.494 63.100 -0.272 0.000 0.787 182 P CB 0.200 31.822 31.700 -0.129 0.000 0.788 183 G N -1.289 107.377 108.800 -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 -0.266 174.624 174.900 -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 0.143 118.800 118.700 -0.071 0.000 2.482 184 N HA 0.576 5.317 4.740 0.001 0.000 0.279 184 N C 0.081 175.565 175.510 -0.044 0.000 1.182 184 N CA -0.178 52.844 53.050 -0.047 0.000 0.969 184 N CB 1.049 39.503 38.487 -0.056 0.000 1.201 184 N HN 0.297 nan 8.380 nan 0.000 0.523 185 K N 0.983 121.376 120.400 -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 0.636 33.130 32.500 -0.010 0.000 1.261 185 K HN 0.391 nan 8.250 nan 0.000 0.565 186 D N 2.659 123.122 120.400 0.104 0.000 2.613 186 D HA 0.104 4.745 4.640 0.001 0.000 0.230 186 D C 0.450 176.747 176.300 -0.007 0.000 1.365 186 D CA -0.498 53.545 54.000 0.071 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 -0.207 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 1.525 56.016 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 -0.166 119.457 119.800 -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 1.921 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 0.088 121.213 121.223 -0.163 0.000 2.046 189 L HA -0.033 4.308 4.340 0.001 0.000 0.208 189 L C 2.049 178.743 176.870 -0.292 0.000 1.077 189 L CA 2.313 57.055 54.840 -0.164 0.000 0.747 189 L CB -1.214 40.782 42.059 -0.105 0.000 0.896 189 L HN 0.238 nan 8.230 nan 0.000 0.432 190 A N -0.363 122.196 122.820 -0.436 0.000 1.933 190 A HA -0.167 4.154 4.320 0.001 0.000 0.218 190 A C 2.270 179.318 177.584 -0.893 0.000 1.175 190 A CA 2.049 53.624 52.037 -0.770 0.000 0.628 190 A CB -0.828 17.542 19.000 -1.051 0.000 0.814 190 A HN 0.535 nan 8.150 nan 0.000 0.444 191 I N -0.353 119.801 120.570 -0.693 0.000 2.439 191 I HA -0.175 3.995 4.170 0.001 0.000 0.251 191 I C 1.678 177.634 176.117 -0.268 0.000 1.139 191 I CA 1.087 62.104 61.300 -0.471 0.000 1.438 191 I CB -0.417 37.307 38.000 -0.460 0.000 1.085 191 I HN 0.224 nan 8.210 nan 0.000 0.427 192 D N 0.767 120.991 120.400 -0.293 0.000 2.097 192 D HA -0.128 4.512 4.640 0.001 0.000 0.197 192 D C 2.401 178.439 176.300 -0.437 0.000 0.984 192 D CA 1.145 54.939 54.000 -0.343 0.000 0.826 192 D CB -0.376 40.281 40.800 -0.238 0.000 0.973 192 D HN 0.096 nan 8.370 nan 0.000 0.460 193 V N 1.012 120.757 119.914 -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 -0.243 0.000 1.055 193 V CA 1.785 63.971 62.300 -0.190 0.000 1.038 193 V CB -0.601 31.088 31.823 -0.224 0.000 0.651 193 V HN 0.138 nan 8.190 nan 0.000 0.450 194 S N -1.076 114.509 115.700 -0.192 0.000 2.370 194 S HA -0.274 4.196 4.470 0.001 0.000 0.226 194 S C 1.957 176.634 174.600 0.130 0.000 1.033 194 S CA 1.985 60.239 58.200 0.090 0.000 1.011 194 S CB -0.443 62.956 63.200 0.333 0.000 0.852 194 S HN 0.814 nan 8.310 nan 0.000 0.457 195 H N 0.852 119.908 119.070 -0.022 0.000 2.333 195 H HA -0.003 4.554 4.556 0.001 0.000 0.302 195 H C 1.899 177.251 175.328 0.039 0.000 1.075 195 H CA 1.949 58.018 56.048 0.036 0.000 1.348 195 H CB -0.462 29.295 29.762 -0.007 0.000 1.393 195 H HN 0.605 nan 8.280 nan 0.000 0.509 196 H N -0.688 118.351 119.070 -0.051 0.000 2.387 196 H HA -0.079 4.477 4.556 0.001 0.000 0.299 196 H C 2.188 177.428 175.328 -0.146 0.000 1.090 196 H CA 1.040 57.057 56.048 -0.051 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 -0.560 120.444 121.223 -0.365 0.000 2.141 197 L HA -0.054 4.286 4.340 0.001 0.000 0.209 197 L C 1.936 178.363 176.870 -0.740 0.000 1.094 197 L CA 1.418 55.610 54.840 -1.081 0.000 0.763 197 L CB -0.747 40.278 42.059 -1.723 0.000 0.908 197 L HN 0.152 nan 8.230 nan 0.000 0.437 198 L N -0.564 120.438 121.223 -0.369 0.000 2.093 198 L HA -0.117 4.223 4.340 0.001 0.000 0.208 198 L C 2.578 179.421 176.870 -0.046 0.000 1.085 198 L CA 0.772 55.516 54.840 -0.160 0.000 0.755 198 L CB -0.413 41.585 42.059 -0.102 0.000 0.904 198 L HN 0.181 nan 8.230 nan 0.000 0.435 199 V N -0.094 119.750 119.914 -0.116 0.000 2.358 199 V HA -0.257 3.863 4.120 0.001 0.000 0.246 199 V C 2.728 178.869 176.094 0.080 0.000 1.047 199 V CA 1.711 63.982 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 -0.112 122.789 122.820 0.135 0.000 1.940 200 A HA -0.311 4.010 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 2.398 54.629 52.037 0.323 0.000 0.631 200 A CB -0.835 18.399 19.000 0.389 0.000 0.814 200 A HN 0.809 nan 8.150 nan 0.000 0.446 201 H N -0.594 118.625 119.070 0.249 0.000 2.293 201 H HA 0.015 4.572 4.556 0.001 0.000 0.300 201 H C 2.132 177.564 175.328 0.173 0.000 1.082 201 H CA 2.136 58.363 56.048 0.300 0.000 1.308 201 H CB -0.706 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 -0.287 3.673 3.960 0.001 0.000 0.218 202 G HA3 -0.287 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 0.423 120.940 120.500 0.028 0.000 2.096 203 R HA 0.052 4.392 4.340 0.001 0.000 0.235 203 R C 3.010 179.349 176.300 0.065 0.000 1.127 203 R CA 1.055 57.188 56.100 0.056 0.000 0.968 203 R CB -0.330 30.032 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 -0.092 4.229 4.320 0.001 0.000 0.217 204 A C 2.327 180.000 177.584 0.147 0.000 1.175 204 A CA 1.209 53.331 52.037 0.141 0.000 0.627 204 A CB -0.388 18.748 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 -0.060 0.000 2.358 205 V HA -0.219 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 2.440 64.666 62.300 -0.123 0.000 1.035 205 V CB -1.350 30.296 31.823 -0.296 0.000 0.658 205 V HN 0.591 nan 8.190 nan 0.000 0.452 206 T N 0.605 115.143 114.554 -0.027 0.000 2.684 206 T HA -0.165 4.186 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 1.644 63.735 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 -0.197 121.057 121.223 0.051 0.000 2.042 207 L HA -0.064 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 1.378 56.257 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 0.747 120.563 119.950 -0.223 0.000 2.126 208 F HA -0.243 4.284 4.527 0.001 0.000 0.299 208 F C 2.712 178.285 175.800 -0.379 0.000 1.096 208 F CA 1.479 59.097 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 -0.081 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 1.682 57.718 56.100 -0.107 0.000 0.960 209 R CB -1.186 29.096 30.300 -0.031 0.000 0.855 209 R HN 0.445 nan 8.270 nan 0.000 0.432 210 E N 0.913 121.041 120.200 -0.120 0.000 2.110 210 E HA -0.102 4.248 4.350 0.001 0.000 0.193 210 E C 1.941 178.459 176.600 -0.137 0.000 0.988 210 E CA 0.791 57.129 56.400 -0.103 0.000 0.804 210 E CB -0.140 29.521 29.700 -0.065 0.000 0.745 210 E HN 0.231 nan 8.360 nan 0.000 0.458 211 L N -0.029 121.078 121.223 -0.194 0.000 2.551 211 L HA 0.009 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 0.474 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 1.519 110.148 108.800 -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 45.477 45.100 -0.259 0.000 0.692 212 G HN 0.565 nan 8.290 nan 0.000 0.526 213 I N 0.553 120.805 120.570 -0.531 0.000 2.587 213 I HA 0.484 4.655 4.170 0.001 0.000 0.284 213 I C 0.907 176.696 176.117 -0.547 0.000 1.134 213 I CA -0.163 60.811 61.300 -0.543 0.000 1.410 213 I CB 0.516 38.102 38.000 -0.689 0.000 1.392 213 I HN 0.275 nan 8.210 nan 0.000 0.545 214 S N 4.588 120.148 115.700 -0.234 0.000 2.579 214 S HA 0.732 5.202 4.470 0.001 0.000 0.275 214 S C 0.432 175.063 174.600 0.051 0.000 1.345 214 S CA 0.140 58.288 58.200 -0.086 0.000 1.031 214 S CB 1.168 64.349 63.200 -0.031 0.000 0.892 214 S HN 1.550 nan 8.310 nan 0.000 0.529 215 G N 1.338 110.240 108.800 0.170 0.000 2.293 215 G HA2 0.231 4.192 3.960 0.001 0.000 0.282 215 G HA3 0.231 4.192 3.960 0.001 0.000 0.282 215 G C -1.878 173.226 174.900 0.340 0.000 1.299 215 G CA -0.923 44.345 45.100 0.280 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 -0.864 175.740 176.600 0.008 0.000 0.901 216 E CA -0.800 55.712 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 0.645 nan 8.360 nan 0.000 0.424 217 I N 0.724 121.186 120.570 -0.179 0.000 2.692 217 I HA 0.676 4.847 4.170 0.001 0.000 0.293 217 I C -0.842 174.937 176.117 -0.563 0.000 1.200 217 I CA -0.200 60.859 61.300 -0.401 0.000 1.036 217 I CB 1.678 39.089 38.000 -0.982 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 -0.708 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 -2.169 172.562 174.900 -0.282 0.000 1.273 218 G CA -0.576 44.019 45.100 -0.843 0.000 0.798 218 G HN 0.663 nan 8.290 nan 0.000 0.509 219 I N -0.460 119.979 120.570 -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 -1.361 59.902 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 7.740 130.599 122.820 0.066 0.000 2.644 220 A HA 0.698 5.018 4.320 0.001 0.000 0.343 220 A C -2.777 174.831 177.584 0.040 0.000 1.324 220 A CA -1.497 50.590 52.037 0.084 0.000 0.846 220 A CB -0.044 19.016 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 -0.299 177.047 177.300 0.077 0.000 1.240 221 P CA -0.445 62.680 63.100 0.041 0.000 0.798 221 P CB 0.806 32.557 31.700 0.084 0.000 0.979 222 N N 0.094 118.841 118.700 0.079 0.000 2.920 222 N HA 0.033 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 52.867 53.050 0.082 0.000 1.083 222 N CB -0.860 37.675 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 4.308 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 0.487 62.672 62.100 0.141 0.000 1.266 223 T CB -0.355 68.644 68.868 0.217 0.000 0.987 223 T HN 0.261 nan 8.240 nan 0.000 0.518 224 S N 3.982 119.691 115.700 0.014 0.000 2.533 224 S HA 0.123 4.594 4.470 0.001 0.000 0.282 224 S C -0.128 174.577 174.600 0.175 0.000 1.304 224 S CA -0.698 57.504 58.200 0.004 0.000 1.063 224 S CB 0.503 63.579 63.200 -0.206 0.000 0.881 224 S HN 0.674 nan 8.310 nan 0.000 0.493 225 W N 1.956 123.263 121.300 0.012 0.000 2.570 225 W HA 0.606 5.266 4.660 0.001 0.000 0.337 225 W C -0.558 175.942 176.519 -0.033 0.000 1.067 225 W CA -0.935 56.422 57.345 0.021 0.000 1.229 225 W CB 1.553 31.113 29.460 0.167 0.000 1.355 225 W HN 0.636 nan 8.180 nan 0.000 0.555 226 A N 4.018 126.370 122.820 -0.779 0.000 2.455 226 A HA 0.615 4.936 4.320 0.001 0.000 0.300 226 A C -1.809 175.363 177.584 -0.685 0.000 1.040 226 A CA -0.558 51.142 52.037 -0.562 0.000 0.697 226 A CB 1.536 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 3.024 122.712 119.914 -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 -1.839 60.328 62.300 -0.221 0.000 0.893 227 V CB 1.607 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 -0.057 177.267 177.300 0.040 0.000 1.215 228 P CA 0.147 63.217 63.100 -0.050 0.000 0.763 228 P CB 0.297 31.962 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 -0.104 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 1.652 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 0.028 120.526 120.500 -0.003 0.000 2.778 230 R HA 0.351 4.691 4.340 0.001 0.000 0.277 230 R C -0.076 176.197 176.300 -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 31.489 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 -1.030 175.249 176.300 -0.036 0.000 1.837 231 R CA 0.415 56.491 56.100 -0.039 0.000 1.520 231 R CB -0.469 29.810 30.300 -0.034 0.000 1.403 231 R HN 0.542 nan 8.270 nan 0.000 0.831 232 T N 0.728 115.262 114.554 -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 1.534 121.892 120.400 -0.069 0.000 2.032 233 K HA -0.186 4.134 4.320 0.001 0.000 0.209 233 K C 2.099 178.617 176.600 -0.138 0.000 1.048 233 K CA 2.028 58.257 56.287 -0.098 0.000 0.927 233 K CB 0.008 32.452 32.500 -0.094 0.000 0.712 233 K HN 0.810 nan 8.250 nan 0.000 0.441 234 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 1.194 177.707 176.600 -0.145 0.000 0.988 234 E CA 1.587 57.839 56.400 -0.246 0.000 0.811 234 E CB -0.153 29.372 29.700 -0.292 0.000 0.746 234 E HN 0.280 nan 8.360 nan 0.000 0.466 235 D N 0.606 120.971 120.400 -0.059 0.000 2.137 235 D HA -0.030 4.610 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 1.176 55.156 54.000 -0.033 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 1.261 56.462 55.300 -0.166 0.000 1.110 236 M CB -0.205 32.316 32.600 -0.133 0.000 1.374 236 M HN 0.006 nan 8.290 nan 0.000 0.411 237 E N 0.547 120.606 120.200 -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 1.032 57.256 56.400 -0.294 0.000 0.809 237 E CB -0.119 29.419 29.700 -0.269 0.000 0.756 237 E HN 0.501 nan 8.360 nan 0.000 0.459 238 A N 0.624 123.290 122.820 -0.258 0.000 1.972 238 A HA -0.171 4.149 4.320 0.001 0.000 0.219 238 A C 2.298 179.697 177.584 -0.307 0.000 1.169 238 A CA 0.996 52.880 52.037 -0.254 0.000 0.635 238 A CB -0.617 18.323 19.000 -0.099 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 0.487 59.282 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 2.873 122.631 119.914 -0.260 0.000 2.307 242 V HA -0.273 3.848 4.120 0.001 0.000 0.245 242 V C 2.126 178.246 176.094 0.042 0.000 1.045 242 V CA 2.134 64.332 62.300 -0.169 0.000 1.024 242 V CB -0.608 31.068 31.823 -0.245 0.000 0.651 242 V HN 0.556 nan 8.190 nan 0.000 0.449 243 N N 0.592 119.269 118.700 -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 -0.027 0.000 0.968 243 N HN 0.445 nan 8.380 nan 0.000 0.445 244 G N 1.318 110.281 108.800 0.271 0.000 2.394 244 G HA2 -0.223 3.737 3.960 0.001 0.000 0.214 244 G HA3 -0.223 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 0.621 45.953 45.100 0.386 0.000 0.786 244 G HN 0.603 nan 8.290 nan 0.000 0.533 245 W N 2.198 123.439 121.300 -0.099 0.000 3.047 245 W HA 0.204 4.865 4.660 0.001 0.000 0.250 245 W C 1.480 177.989 176.519 -0.018 0.000 1.314 245 W CA 1.059 58.282 57.345 -0.203 0.000 1.540 245 W CB -1.032 28.178 29.460 -0.417 0.000 1.127 245 W HN 0.324 nan 8.180 nan 0.000 0.679 246 S N -0.789 114.887 115.700 -0.040 0.000 2.539 246 S HA 0.357 4.828 4.470 0.001 0.000 0.226 246 S C 1.726 176.516 174.600 0.315 0.000 1.054 246 S CA 0.656 58.787 58.200 -0.114 0.000 0.910 246 S CB -0.042 62.801 63.200 -0.595 0.000 0.818 246 S HN 0.199 nan 8.310 nan 0.000 0.490 247 G N 1.234 110.232 108.800 0.329 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 0.385 0.000 0.692 247 G HN 0.360 nan 8.290 nan 0.000 0.786 248 D N 0.126 120.793 120.400 0.444 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 0.383 0.000 0.990 248 D CA 0.498 54.791 54.000 0.488 0.000 0.839 248 D CB -0.215 40.912 40.800 0.545 0.000 0.948 248 D HN 0.446 nan 8.370 nan 0.000 0.460 249 W N 0.140 121.494 121.300 0.089 0.000 2.364 249 W HA -0.252 4.408 4.660 0.001 0.000 0.281 249 W C 0.718 177.140 176.519 -0.161 0.000 1.219 249 W CA 1.061 58.371 57.345 -0.057 0.000 1.220 249 W CB -0.015 29.291 29.460 -0.257 0.000 1.127 249 W HN 0.142 nan 8.180 nan 0.000 0.556 250 Y N -0.896 119.555 120.300 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 58.661 58.100 0.044 0.000 1.241 250 Y CB -0.972 37.516 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 1.146 56.022 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 -0.014 120.529 120.400 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 0.030 0.000 0.989 252 D CA 1.246 55.426 54.000 0.299 0.000 0.827 252 D CB -1.312 39.720 40.800 0.388 0.000 0.966 252 D HN 0.206 nan 8.370 nan 0.000 0.456 253 P HA -0.034 nan 4.420 nan 0.000 0.220 253 P C 1.388 178.561 177.300 -0.211 0.000 1.148 253 P CA 0.818 63.721 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 -2.957 117.548 120.570 -0.108 0.000 2.277 254 I HA -0.200 3.970 4.170 0.001 0.000 0.243 254 I C 1.943 177.990 176.117 -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 -0.044 0.000 1.078 254 I HN -0.074 nan 8.210 nan 0.000 0.417 255 Y N -0.625 119.509 120.300 -0.276 0.000 2.397 255 Y HA -0.010 4.541 4.550 0.001 0.000 0.292 255 Y C 1.675 177.259 175.900 -0.528 0.000 1.115 255 Y CA 1.108 58.939 58.100 -0.448 0.000 1.208 255 Y CB 0.095 38.095 38.460 -0.768 0.000 1.046 255 Y HN 0.025 nan 8.280 nan 0.000 0.552 256 F N -2.052 117.886 119.950 -0.020 0.000 2.728 256 F HA 0.423 4.951 4.527 0.001 0.000 0.314 256 F C 1.688 177.103 175.800 -0.641 0.000 1.094 256 F CA 0.045 57.924 58.000 -0.203 0.000 1.217 256 F CB 0.067 39.047 39.000 -0.033 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 -0.804 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 -0.098 174.651 174.900 -0.252 0.000 1.024 257 G CA 0.407 45.114 45.100 -0.653 0.000 0.755 257 G HN 0.541 nan 8.290 nan 0.000 0.507 258 E N -1.377 118.709 120.200 -0.189 0.000 2.375 258 E HA 0.549 4.900 4.350 0.001 0.000 0.280 258 E C -0.900 175.610 176.600 -0.149 0.000 0.972 258 E CA -1.378 54.941 56.400 -0.136 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 1.634 121.830 120.300 -0.174 0.000 2.457 259 Y HA 0.178 4.728 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 -1.572 56.336 58.100 -0.319 0.000 1.437 259 Y CB 0.371 38.463 38.460 -0.612 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 0.315 177.611 177.300 -0.006 0.000 1.199 260 P CA -0.073 63.055 63.100 0.047 0.000 0.763 260 P CB 1.061 32.690 31.700 -0.119 0.000 0.790 261 K N 3.585 124.039 120.400 0.091 0.000 2.034 261 K HA -0.179 4.141 4.320 0.001 0.000 0.214 261 K C 1.897 178.579 176.600 0.136 0.000 1.051 261 K CA 1.886 58.248 56.287 0.125 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 0.116 0.000 2.202 262 F HA -0.163 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 0.892 58.947 58.000 0.091 0.000 1.313 262 F CB -0.661 38.358 39.000 0.032 0.000 1.024 262 F HN -0.130 nan 8.300 nan 0.000 0.495 263 M N 0.676 119.966 119.600 -0.518 0.000 2.236 263 M HA 0.027 4.507 4.480 0.001 0.000 0.266 263 M C 2.351 178.686 176.300 0.057 0.000 1.070 263 M CA 1.081 56.197 55.300 -0.306 0.000 1.137 263 M CB -1.227 31.221 32.600 -0.253 0.000 1.378 263 M HN 0.360 nan 8.290 nan 0.000 0.426 264 L N 0.104 121.470 121.223 0.240 0.000 2.012 264 L HA -0.273 4.068 4.340 0.001 0.000 0.210 264 L C 2.069 179.067 176.870 0.213 0.000 1.073 264 L CA 1.248 56.274 54.840 0.311 0.000 0.748 264 L CB -0.737 41.458 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 0.163 0.000 2.144 265 D HA -0.250 4.391 4.640 0.001 0.000 0.199 265 D C 1.780 178.150 176.300 0.118 0.000 0.984 265 D CA 1.015 55.094 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 0.729 121.990 121.300 -0.065 0.000 2.355 266 W HA -0.262 4.398 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 1.005 58.261 57.345 -0.148 0.000 1.284 266 W CB -0.405 28.860 29.460 -0.324 0.000 1.145 266 W HN 0.011 nan 8.180 nan 0.000 0.502 267 Y N 0.906 121.279 120.300 0.120 0.000 2.200 267 Y HA -0.194 4.356 4.550 0.001 0.000 0.290 267 Y C 2.582 178.509 175.900 0.046 0.000 1.137 267 Y CA 1.909 60.052 58.100 0.072 0.000 1.163 267 Y CB -1.299 37.185 38.460 0.040 0.000 0.988 267 Y HN 0.116 nan 8.280 nan 0.000 0.518 268 E N 0.287 120.593 120.200 0.177 0.000 2.085 268 E HA -0.264 4.087 4.350 0.001 0.000 0.194 268 E C 2.161 178.746 176.600 -0.026 0.000 0.994 268 E CA 1.205 57.645 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 0.272 118.923 118.700 -0.082 0.000 2.289 269 N HA -0.141 4.600 4.740 0.001 0.000 0.184 269 N C 1.696 177.099 175.510 -0.179 0.000 1.016 269 N CA 0.649 53.605 53.050 -0.157 0.000 0.872 269 N CB 0.048 38.384 38.487 -0.251 0.000 0.973 269 N HN 0.258 nan 8.380 nan 0.000 0.433 270 L N -0.528 120.609 121.223 -0.142 0.000 2.567 270 L HA 0.210 4.550 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 55.193 54.840 -0.082 0.000 0.871 270 L CB 0.134 42.281 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 -0.519 174.028 174.900 -0.588 0.000 1.058 271 G CA -0.523 44.342 45.100 -0.390 0.000 0.781 271 G HN 0.223 nan 8.290 nan 0.000 0.496 272 Y N -0.559 119.722 120.300 -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 2.209 40.590 38.460 -0.132 0.000 1.215 272 Y HN 0.139 nan 8.280 nan 0.000 0.451 273 K N 3.490 123.926 120.400 0.060 0.000 2.523 273 K HA 0.401 4.721 4.320 0.001 0.000 0.257 273 K C -3.099 173.465 176.600 -0.060 0.000 0.932 273 K CA -2.141 54.154 56.287 0.014 0.000 0.812 273 K CB 2.628 35.130 32.500 0.003 0.000 1.326 273 K HN 0.269 nan 8.250 nan 0.000 0.433 274 P HA 0.076 nan 4.420 nan 0.000 0.271 274 P C -2.444 174.697 177.300 -0.267 0.000 1.216 274 P CA -1.232 61.732 63.100 -0.228 0.000 0.771 274 P CB 0.108 31.562 31.700 -0.411 0.000 0.864 275 P HA 0.149 nan 4.420 nan 0.000 0.235 275 P C 0.088 177.276 177.300 -0.187 0.000 1.765 275 P CA 0.090 63.118 63.100 -0.119 0.000 1.034 275 P CB -0.486 31.233 31.700 0.032 0.000 1.984 276 I N 1.697 122.101 120.570 -0.278 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 -0.369 60.852 61.300 -0.132 0.000 1.354 276 I CB 0.781 38.737 38.000 -0.073 0.000 1.413 276 I HN -0.061 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 0.291 176.456 176.094 0.118 0.000 1.047 277 V CA -0.587 61.797 62.300 0.139 0.000 0.952 277 V CB 1.633 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 3.318 123.766 120.400 0.080 0.000 2.581 278 D HA 0.314 4.955 4.640 0.001 0.000 0.238 278 D C 1.109 177.450 176.300 0.068 0.000 1.145 278 D CA 2.124 56.163 54.000 0.066 0.000 0.866 278 D CB 0.391 41.220 40.800 0.049 0.000 1.151 278 D HN 0.933 nan 8.370 nan 0.000 0.500 279 G N 3.546 112.386 108.800 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 0.382 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 0.772 121.231 120.400 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 40.720 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 4.356 4.480 0.001 0.000 0.262 281 M C 1.864 178.192 176.300 0.046 0.000 1.063 281 M CA 1.262 56.573 55.300 0.017 0.000 1.097 281 M CB -1.016 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 0.299 120.540 120.200 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 0.111 121.358 121.223 0.040 0.000 2.093 283 L HA -0.082 4.258 4.340 0.001 0.000 0.208 283 L C 2.133 179.014 176.870 0.017 0.000 1.085 283 L CA 0.928 55.781 54.840 0.021 0.000 0.755 283 L CB -0.334 41.738 42.059 0.022 0.000 0.904 283 L HN 0.159 nan 8.230 nan 0.000 0.435 284 I N -1.273 119.311 120.570 0.023 0.000 2.439 284 I HA -0.208 3.962 4.170 0.001 0.000 0.251 284 I C 1.438 177.597 176.117 0.070 0.000 1.139 284 I CA 0.476 61.794 61.300 0.030 0.000 1.438 284 I CB -0.364 37.610 38.000 -0.043 0.000 1.085 284 I HN 0.201 nan 8.210 nan 0.000 0.427 285 H N 3.518 122.553 119.070 -0.058 0.000 3.775 285 H HA 0.143 4.699 4.556 0.001 0.000 0.200 285 H C -0.359 174.919 175.328 -0.083 0.000 1.655 285 H CA 0.031 56.038 56.048 -0.069 0.000 1.359 285 H CB -0.684 29.053 29.762 -0.043 0.000 1.643 285 H HN 0.188 nan 8.280 nan 0.000 0.706 286 Q N 1.958 121.752 119.800 -0.010 0.000 2.322 286 Q HA 0.327 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 -2.375 53.358 55.803 -0.117 0.000 0.849 286 Q CB 1.683 30.350 28.738 -0.117 0.000 1.274 286 Q HN 0.363 nan 8.270 nan 0.000 0.449 287 P HA 0.044 nan 4.420 nan 0.000 0.263 287 P C -0.353 176.821 177.300 -0.210 0.000 1.195 287 P CA 0.318 63.282 63.100 -0.227 0.000 0.762 287 P CB 0.228 31.833 31.700 -0.157 0.000 0.799 288 I N -0.665 119.736 120.570 -0.280 0.000 2.648 288 I HA 0.418 4.589 4.170 0.001 0.000 0.304 288 I C 0.469 176.497 176.117 -0.150 0.000 1.009 288 I CA -0.704 60.461 61.300 -0.225 0.000 1.114 288 I CB 2.027 39.891 38.000 -0.226 0.000 1.293 288 I HN 0.110 nan 8.210 nan 0.000 0.449 289 D N 3.047 123.381 120.400 -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 -1.246 118.774 119.950 0.118 0.000 2.773 290 F HA 0.494 5.021 4.527 0.001 0.000 0.314 290 F C -1.951 173.949 175.800 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 1.512 122.303 120.570 0.368 0.000 2.436 291 I HA 0.577 4.748 4.170 0.001 0.000 0.289 291 I C 0.048 176.406 176.117 0.402 0.000 1.010 291 I CA -1.106 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 -0.322 174.674 174.900 0.162 0.000 1.094 292 G CA -0.334 44.957 45.100 0.318 0.000 0.953 292 G HN 0.344 nan 8.290 nan 0.000 0.420 293 I N 2.798 123.448 120.570 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 -0.921 60.443 61.300 0.106 0.000 1.302 293 I CB 1.128 39.188 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 -1.010 174.546 175.510 0.076 0.000 0.974 294 N CA -0.318 52.751 53.050 0.031 0.000 0.941 294 N CB 1.278 39.799 38.487 0.057 0.000 1.122 294 N HN 0.426 nan 8.380 nan 0.000 0.507 295 Y N 1.777 121.983 120.300 -0.157 0.000 2.446 295 Y HA 0.405 4.956 4.550 0.001 0.000 0.345 295 Y C -0.487 175.275 175.900 -0.229 0.000 0.984 295 Y CA -0.450 57.616 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 0.977 120.889 120.300 -0.647 0.000 2.589 296 Y HA 0.258 4.808 4.550 0.001 0.000 0.274 296 Y C 0.572 176.298 175.900 -0.290 0.000 1.177 296 Y CA 0.486 58.472 58.100 -0.189 0.000 1.123 296 Y CB 1.050 39.559 38.460 0.082 0.000 1.330 296 Y HN 0.601 nan 8.280 nan 0.000 0.518 297 T N -0.538 113.701 114.554 -0.524 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 0.377 116.229 115.700 0.253 0.000 2.596 298 S HA 0.861 5.331 4.470 0.001 0.000 0.270 298 S C -0.607 174.010 174.600 0.029 0.000 1.155 298 S CA -0.339 58.012 58.200 0.252 0.000 0.827 298 S CB 1.399 64.957 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 2.177 121.673 119.600 -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 0.473 33.040 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 -1.285 174.167 175.510 -0.096 0.000 1.186 301 N CA -0.700 52.254 53.050 -0.159 0.000 0.917 301 N CB 1.432 39.802 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 4.731 4.340 0.001 0.000 0.272 302 R C -1.500 174.793 176.300 -0.012 0.000 1.011 302 R CA -0.902 55.186 56.100 -0.019 0.000 0.893 302 R CB 0.497 30.793 30.300 -0.007 0.000 1.233 302 R HN 0.453 nan 8.270 nan 0.000 0.464 303 Y N 2.377 122.628 120.300 -0.081 0.000 2.511 303 Y HA 0.250 4.801 4.550 0.001 0.000 0.332 303 Y C -0.769 175.099 175.900 -0.054 0.000 1.177 303 Y CA 0.318 58.370 58.100 -0.079 0.000 1.422 303 Y CB 0.707 39.134 38.460 -0.055 0.000 1.271 303 Y HN 0.782 nan 8.280 nan 0.000 0.550 304 N N 7.537 125.829 118.700 -0.679 0.000 2.699 304 N HA 0.240 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 -1.603 51.113 53.050 -0.558 0.000 0.844 304 N CB 1.948 40.271 38.487 -0.272 0.000 1.462 304 N HN 0.258 nan 8.380 nan 0.000 0.555 305 P HA 0.065 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 0.641 63.563 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 -0.270 108.438 108.800 -0.153 0.000 2.553 306 G HA2 -0.007 3.954 3.960 0.001 0.000 0.278 306 G HA3 -0.007 3.954 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 0.035 nan 8.290 nan 0.000 0.508 307 E N -0.434 119.735 120.200 -0.053 0.000 2.118 307 E HA -0.174 4.176 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 1.040 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 1.053 123.833 122.820 -0.068 0.000 2.024 308 A HA -0.123 4.197 4.320 0.001 0.000 0.220 308 A C 2.350 179.875 177.584 -0.100 0.000 1.164 308 A CA 1.672 53.661 52.037 -0.080 0.000 0.643 308 A CB -0.819 18.127 19.000 -0.089 0.000 0.806 308 A HN 0.365 nan 8.150 nan 0.000 0.451 309 G N -1.569 107.162 108.800 -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 -0.185 108.579 108.800 -0.061 0.000 2.693 310 G HA2 -0.274 3.687 3.960 0.001 0.000 0.226 310 G HA3 -0.274 3.687 3.960 0.001 0.000 0.226 310 G C 0.965 175.874 174.900 0.015 0.000 1.354 310 G CA 0.193 45.276 45.100 -0.029 0.000 0.873 310 G HN 0.352 nan 8.290 nan 0.000 0.562 311 M N -0.352 119.272 119.600 0.040 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 2.063 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 -0.160 120.993 121.223 -0.117 0.000 2.591 312 L HA 0.055 4.396 4.340 0.001 0.000 0.228 312 L C 0.738 177.455 176.870 -0.256 0.000 1.133 312 L CA -0.135 54.465 54.840 -0.400 0.000 0.880 312 L CB -0.262 41.298 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 -0.118 0.000 1.023 313 S CA 0.951 59.153 58.200 0.003 0.000 1.114 313 S CB -1.070 62.299 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 4.861 4.470 0.001 0.000 0.262 314 S C -0.674 173.811 174.600 -0.192 0.000 1.229 314 S CA -0.627 57.451 58.200 -0.202 0.000 1.151 314 S CB 0.928 63.952 63.200 -0.293 0.000 1.054 314 S HN 0.483 nan 8.310 nan 0.000 0.483 315 E N 3.822 123.919 120.200 -0.172 0.000 2.229 315 E HA 0.578 4.929 4.350 0.001 0.000 0.283 315 E C -0.099 176.393 176.600 -0.181 0.000 1.030 315 E CA -0.516 55.784 56.400 -0.167 0.000 0.836 315 E CB 1.036 30.636 29.700 -0.167 0.000 1.068 315 E HN 0.688 nan 8.360 nan 0.000 0.401 316 A N 5.413 128.136 122.820 -0.162 0.000 2.363 316 A HA 0.446 4.766 4.320 0.001 0.000 0.270 316 A C -0.308 177.172 177.584 -0.173 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 1.750 122.198 120.570 -0.203 0.000 2.436 317 I HA 0.198 4.368 4.170 0.001 0.000 0.289 317 I C 0.633 176.680 176.117 -0.117 0.000 1.010 317 I CA -0.449 60.718 61.300 -0.222 0.000 1.098 317 I CB 1.977 39.698 38.000 -0.464 0.000 1.266 317 I HN 0.643 nan 8.210 nan 0.000 0.434 318 S N 5.801 121.461 115.700 -0.067 0.000 2.546 318 S HA 0.115 4.586 4.470 0.001 0.000 0.290 318 S C 1.055 175.667 174.600 0.020 0.000 1.290 318 S CA 0.062 58.256 58.200 -0.010 0.000 1.069 318 S CB 0.381 63.586 63.200 0.008 0.000 0.846 318 S HN 0.616 nan 8.310 nan 0.000 0.495 319 M N 4.320 123.947 119.600 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 0.987 nan 8.290 nan 0.000 0.494 320 G N 1.257 110.107 108.800 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 0.219 45.369 45.100 0.083 0.000 0.676 320 G HN 0.689 nan 8.290 nan 0.000 0.528 321 A N 0.687 123.583 122.820 0.127 0.000 2.346 321 A HA 0.680 5.001 4.320 0.001 0.000 0.252 321 A C -0.762 176.916 177.584 0.156 0.000 1.089 321 A CA -0.349 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 0.349 nan 8.150 nan 0.000 0.494 322 P HA 0.237 nan 4.420 nan 0.000 0.269 322 P C -0.883 176.537 177.300 0.201 0.000 1.209 322 P CA 0.171 63.372 63.100 0.169 0.000 0.776 322 P CB 0.581 32.386 31.700 0.175 0.000 0.876 323 K N 0.312 120.818 120.400 0.177 0.000 2.340 323 K HA 0.465 4.786 4.320 0.001 0.000 0.244 323 K C 0.524 177.197 176.600 0.121 0.000 0.973 323 K CA -0.728 55.656 56.287 0.162 0.000 0.828 323 K CB 1.464 34.038 32.500 0.123 0.000 1.226 323 K HN 0.458 nan 8.250 nan 0.000 0.437 324 T N -2.117 112.422 114.554 -0.025 0.000 2.788 324 T HA 0.090 4.440 4.350 0.001 0.000 0.280 324 T C 0.619 175.140 174.700 -0.297 0.000 0.984 324 T CA -0.553 61.325 62.100 -0.370 0.000 0.972 324 T CB 0.458 68.888 68.868 -0.731 0.000 1.039 324 T HN 0.392 nan 8.240 nan 0.000 0.530 325 D N -0.357 119.808 120.400 -0.392 0.000 2.351 325 D HA -0.004 4.637 4.640 0.001 0.000 0.216 325 D C 1.368 177.496 176.300 -0.286 0.000 0.968 325 D CA 0.500 54.369 54.000 -0.218 0.000 0.899 325 D CB -0.132 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 -0.957 119.316 120.570 -0.495 0.000 3.883 326 I HA 0.091 4.262 4.170 0.001 0.000 0.326 326 I C 1.056 176.942 176.117 -0.384 0.000 1.283 326 I CA 0.436 61.421 61.300 -0.525 0.000 1.161 326 I CB 0.218 37.669 38.000 -0.915 0.000 1.012 326 I HN 0.090 nan 8.210 nan 0.000 0.421 327 G N 0.206 108.864 108.800 -0.236 0.000 2.141 327 G HA2 -0.235 3.726 3.960 0.001 0.000 0.231 327 G HA3 -0.235 3.726 3.960 0.001 0.000 0.231 327 G C -0.342 174.696 174.900 0.229 0.000 0.984 327 G CA -0.329 44.778 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 0.630 177.200 176.519 0.084 0.000 1.168 328 W CA -1.748 55.618 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 2.457 122.855 120.200 0.330 0.000 2.398 329 E HA 0.088 4.439 4.350 0.001 0.000 0.263 329 E C -0.069 176.759 176.600 0.380 0.000 1.046 329 E CA -0.264 56.309 56.400 0.289 0.000 0.908 329 E CB 0.939 30.772 29.700 0.221 0.000 0.963 329 E HN 0.062 nan 8.360 nan 0.000 0.431 330 I N 3.311 124.117 120.570 0.394 0.000 2.301 330 I HA 0.072 4.243 4.170 0.001 0.000 0.292 330 I C -0.558 175.838 176.117 0.465 0.000 1.046 330 I CA -0.127 61.465 61.300 0.487 0.000 1.282 330 I CB -0.368 37.904 38.000 0.453 0.000 1.409 330 I HN 0.535 nan 8.210 nan 0.000 0.484 331 Y N 5.927 126.442 120.300 0.358 0.000 2.592 331 Y HA 0.513 5.064 4.550 0.001 0.000 0.354 331 Y C 1.011 177.072 175.900 0.268 0.000 1.063 331 Y CA -0.640 57.629 58.100 0.280 0.000 1.205 331 Y CB 1.265 39.907 38.460 0.304 0.000 1.106 331 Y HN 0.674 nan 8.280 nan 0.000 0.649 332 A N 1.734 124.468 122.820 -0.142 0.000 1.948 332 A HA -0.227 4.093 4.320 0.001 0.000 0.220 332 A C 2.000 179.338 177.584 -0.409 0.000 1.177 332 A CA 2.148 53.835 52.037 -0.583 0.000 0.636 332 A CB -0.266 18.279 19.000 -0.757 0.000 0.815 332 A HN 0.788 nan 8.150 nan 0.000 0.449 333 E N -0.735 119.175 120.200 -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 0.739 56.917 56.400 -0.371 0.000 0.832 333 E CB -0.365 29.043 29.700 -0.487 0.000 0.756 333 E HN 0.595 nan 8.360 nan 0.000 0.491 334 G N 0.915 109.689 108.800 -0.043 0.000 2.448 334 G HA2 -0.247 3.714 3.960 0.001 0.000 0.219 334 G HA3 -0.247 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 0.299 45.445 45.100 0.076 0.000 0.766 334 G HN 0.251 nan 8.290 nan 0.000 0.552 335 L N -0.827 119.865 121.223 -0.886 0.000 1.994 335 L HA -0.088 4.253 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 1.818 56.119 54.840 -0.898 0.000 0.745 335 L CB -0.346 41.478 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 -0.321 4.229 4.550 0.001 0.000 0.284 336 Y C 2.252 177.982 175.900 -0.284 0.000 1.154 336 Y CA 2.040 59.992 58.100 -0.247 0.000 1.149 336 Y CB -0.367 37.984 38.460 -0.181 0.000 0.976 336 Y HN 0.313 nan 8.280 nan 0.000 0.505 337 D N 0.236 120.376 120.400 -0.433 0.000 2.123 337 D HA -0.188 4.453 4.640 0.001 0.000 0.196 337 D C 2.167 177.879 176.300 -0.979 0.000 0.992 337 D CA 1.510 55.160 54.000 -0.585 0.000 0.833 337 D CB -0.597 40.004 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 2.170 178.802 176.870 -0.395 0.000 1.078 338 L CA 1.334 55.606 54.840 -0.947 0.000 0.749 338 L CB -0.563 41.118 42.059 -0.629 0.000 0.901 338 L HN 0.009 nan 8.230 nan 0.000 0.433 339 L N -0.945 120.066 121.223 -0.353 0.000 2.046 339 L HA -0.198 4.143 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 1.253 55.975 54.840 -0.196 0.000 0.747 339 L CB -0.543 41.422 42.059 -0.156 0.000 0.896 339 L HN 0.258 nan 8.230 nan 0.000 0.432 340 R N -0.283 119.993 120.500 -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 57.589 56.100 -0.331 0.000 0.960 340 R CB -0.906 29.053 30.300 -0.568 0.000 0.856 340 R HN 0.324 nan 8.270 nan 0.000 0.436 341 Y N 0.453 120.624 120.300 -0.214 0.000 2.114 341 Y HA -0.213 4.338 4.550 0.001 0.000 0.284 341 Y C 2.019 177.932 175.900 0.022 0.000 1.143 341 Y CA 2.565 60.639 58.100 -0.042 0.000 1.135 341 Y CB -0.577 37.910 38.460 0.045 0.000 0.980 341 Y HN 0.105 nan 8.280 nan 0.000 0.499 342 T N 0.694 115.358 114.554 0.183 0.000 2.746 342 T HA -0.198 4.153 4.350 0.001 0.000 0.267 342 T C 2.085 176.855 174.700 0.115 0.000 1.039 342 T CA 1.400 63.650 62.100 0.249 0.000 1.142 342 T CB -0.781 68.210 68.868 0.205 0.000 0.866 342 T HN 0.506 nan 8.240 nan 0.000 0.444 343 A N 1.987 124.811 122.820 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 1.662 53.690 52.037 -0.016 0.000 0.623 343 A CB -0.551 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 -0.484 119.846 120.400 -0.116 0.000 2.084 344 D HA -0.129 4.511 4.640 0.001 0.000 0.196 344 D C 1.927 178.098 176.300 -0.216 0.000 0.985 344 D CA 1.616 55.526 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 -0.218 119.945 120.400 -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 -0.518 0.000 1.050 345 K CA 0.956 56.901 56.287 -0.571 0.000 0.935 345 K CB -0.041 31.870 32.500 -0.982 0.000 0.715 345 K HN 0.160 nan 8.250 nan 0.000 0.439 346 Y N -0.071 120.152 120.300 -0.129 0.000 2.583 346 Y HA 0.280 4.830 4.550 0.001 0.000 0.294 346 Y C 0.870 176.700 175.900 -0.117 0.000 1.170 346 Y CA 0.058 58.002 58.100 -0.260 0.000 1.265 346 Y CB 0.660 38.678 38.460 -0.735 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 0.229 175.168 174.900 0.065 0.000 1.042 347 G CA 0.207 45.349 45.100 0.071 0.000 0.791 347 G HN 0.549 nan 8.290 nan 0.000 0.502 348 N N -1.062 117.662 118.700 0.041 0.000 2.688 348 N HA -0.130 4.611 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 -0.218 38.283 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 -0.298 177.041 177.300 0.064 0.000 1.282 349 P CA -0.248 62.918 63.100 0.110 0.000 0.788 349 P CB 0.389 32.200 31.700 0.184 0.000 1.139 350 T N 0.955 115.548 114.554 0.065 0.000 2.888 350 T HA 0.255 4.606 4.350 0.001 0.000 0.301 350 T C 0.256 174.915 174.700 -0.069 0.000 1.001 350 T CA 0.308 62.381 62.100 -0.045 0.000 1.147 350 T CB -0.455 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 3.474 124.580 121.223 -0.196 0.000 2.362 351 L HA 0.583 4.924 4.340 0.001 0.000 0.271 351 L C -1.188 175.506 176.870 -0.293 0.000 1.002 351 L CA -1.102 53.669 54.840 -0.114 0.000 0.818 351 L CB 1.572 43.625 42.059 -0.010 0.000 1.298 351 L HN 0.594 nan 8.230 nan 0.000 0.420 352 Y N 2.412 122.744 120.300 0.054 0.000 2.373 352 Y HA 0.408 4.958 4.550 0.001 0.000 0.336 352 Y C 0.030 175.899 175.900 -0.052 0.000 0.979 352 Y CA -0.671 57.384 58.100 -0.074 0.000 1.080 352 Y CB 1.920 40.245 38.460 -0.225 0.000 1.190 352 Y HN 0.363 nan 8.280 nan 0.000 0.446 353 I N 3.929 124.568 120.570 0.114 0.000 2.372 353 I HA 0.008 4.179 4.170 0.001 0.000 0.298 353 I C 0.990 177.043 176.117 -0.106 0.000 1.137 353 I CA 0.204 61.532 61.300 0.047 0.000 1.314 353 I CB 0.377 38.459 38.000 0.136 0.000 1.444 353 I HN 0.786 nan 8.210 nan 0.000 0.541 354 T N 1.333 115.832 114.554 -0.091 0.000 3.118 354 T HA 0.117 4.468 4.350 0.001 0.000 0.260 354 T C 0.554 175.190 174.700 -0.108 0.000 1.139 354 T CA 0.447 62.440 62.100 -0.179 0.000 1.085 354 T CB 0.016 68.798 68.868 -0.144 0.000 0.934 354 T HN 0.559 nan 8.240 nan 0.000 0.518 355 E N 0.381 120.516 120.200 -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 -0.747 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 1.551 120.133 118.700 -0.197 0.000 2.999 356 N HA 0.511 5.252 4.740 0.001 0.000 0.244 356 N C -1.474 174.158 175.510 0.204 0.000 1.106 356 N CA -0.122 52.825 53.050 -0.171 0.000 1.018 356 N CB 1.691 40.212 38.487 0.057 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 4.775 3.960 0.001 0.000 0.293 357 G HA3 0.814 4.775 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 0.470 0.000 0.784 357 G HN 0.719 nan 8.290 nan 0.000 0.482 358 A N -1.358 121.319 122.820 -0.239 0.000 2.401 358 A HA 0.645 4.966 4.320 0.001 0.000 0.310 358 A C -0.412 176.588 177.584 -0.974 0.000 1.075 358 A CA -0.320 51.221 52.037 -0.826 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 2.542 120.958 119.300 -1.473 0.000 2.225 359 C HA 0.750 5.211 4.460 0.001 0.000 0.328 359 C C -1.501 172.853 174.990 -1.060 0.000 1.187 359 C CA -0.403 57.691 59.018 -1.540 0.000 1.665 359 C CB -2.059 24.651 27.740 -1.716 0.000 2.253 359 C HN 0.546 nan 8.230 nan 0.000 0.497 360 Y N 5.376 125.437 120.300 -0.398 0.000 2.329 360 Y HA 0.376 4.928 4.550 0.002 0.000 0.328 360 Y C 0.801 176.617 175.900 -0.140 0.000 0.992 360 Y CA -0.811 57.157 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 2.023 120.756 118.700 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 0.163 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 0.118 120.565 120.400 0.079 0.000 2.493 362 D HA 0.207 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 0.556 54.586 54.000 0.050 0.000 0.872 362 D CB 0.785 41.599 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 -0.225 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 0.942 177.716 176.870 -0.160 0.000 1.152 364 L CA 0.366 55.027 54.840 -0.300 0.000 0.855 364 L CB 1.177 43.047 42.059 -0.314 0.000 1.129 364 L HN 0.344 nan 8.230 nan 0.000 0.463 365 S N 2.742 118.361 115.700 -0.136 0.000 2.681 365 S HA 0.362 4.833 4.470 0.001 0.000 0.270 365 S C 1.401 175.978 174.600 -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 1.022 122.242 121.223 -0.005 0.000 2.450 366 L HA -0.110 4.230 4.340 0.001 0.000 0.224 366 L C 2.152 179.023 176.870 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 0.630 121.047 120.400 0.027 0.000 2.178 367 D HA -0.170 4.470 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 41.243 40.800 0.199 0.000 0.948 367 D HN 0.443 nan 8.370 nan 0.000 0.472 368 G N 0.390 109.159 108.800 -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 45.214 45.100 -0.077 0.000 0.639 368 G HN 0.366 nan 8.290 nan 0.000 0.514 369 R N -0.828 119.561 120.500 -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 -0.281 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 2.356 122.700 120.570 -0.377 0.000 2.330 370 I HA 0.163 4.334 4.170 0.001 0.000 0.286 370 I C -0.172 175.790 176.117 -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 38.737 38.000 -0.153 0.000 1.358 370 I HN 0.337 nan 8.210 nan 0.000 0.467 371 H N 5.284 124.351 119.070 -0.005 0.000 2.855 371 H HA 0.141 4.696 4.556 -0.001 0.000 0.238 371 H C -0.254 175.057 175.328 -0.030 0.000 1.847 371 H CA -0.393 55.654 56.048 -0.002 0.000 1.368 371 H CB -0.471 29.285 29.762 -0.010 0.000 1.758 371 H HN 0.529 nan 8.280 nan 0.000 0.546 372 D N 1.083 121.510 120.400 0.046 0.000 2.845 372 D HA -0.039 4.601 4.640 0.001 0.000 0.235 372 D C 1.093 177.347 176.300 -0.078 0.000 1.158 372 D CA -0.343 53.642 54.000 -0.025 0.000 0.990 372 D CB 0.536 41.337 40.800 0.002 0.000 1.094 372 D HN 0.098 nan 8.370 nan 0.000 0.486 373 Q N 0.852 120.603 119.800 -0.082 0.000 2.181 373 Q HA -0.144 4.196 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 1.099 56.828 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 -0.360 119.948 120.500 -0.319 0.000 2.096 374 R HA -0.093 4.247 4.340 0.001 0.000 0.235 374 R C 2.345 178.445 176.300 -0.335 0.000 1.127 374 R CA 1.317 57.107 56.100 -0.517 0.000 0.968 374 R CB -0.186 29.427 30.300 -1.144 0.000 0.861 374 R HN 0.119 nan 8.270 nan 0.000 0.440 375 R N 0.699 121.085 120.500 -0.190 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 57.333 56.100 0.143 0.000 0.967 375 R CB -0.091 30.303 30.300 0.157 0.000 0.862 375 R HN 0.177 nan 8.270 nan 0.000 0.436 376 I N 1.132 121.576 120.570 -0.210 0.000 2.179 376 I HA -0.297 3.873 4.170 0.001 0.000 0.242 376 I C 1.579 177.366 176.117 -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 0.110 120.363 120.400 -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 55.381 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 1.597 121.935 120.300 0.064 0.000 2.114 378 Y HA -0.183 4.368 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 1.418 59.659 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 0.354 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 1.302 56.337 54.840 0.325 0.000 0.748 379 L CB -1.194 41.056 42.059 0.317 0.000 0.891 379 L HN 0.383 nan 8.230 nan 0.000 0.431 380 A N -0.112 122.783 122.820 0.126 0.000 1.883 380 A HA -0.266 4.055 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 2.068 54.249 52.037 0.240 0.000 0.624 380 A CB -0.552 18.518 19.000 0.117 0.000 0.822 380 A HN 0.359 nan 8.150 nan 0.000 0.444 381 M N -1.724 117.903 119.600 0.045 0.000 2.108 381 M HA -0.192 4.289 4.480 0.001 0.000 0.261 381 M C 2.125 178.339 176.300 -0.143 0.000 1.066 381 M CA 1.892 57.149 55.300 -0.071 0.000 1.107 381 M CB -0.545 31.993 32.600 -0.103 0.000 1.356 381 M HN 0.578 nan 8.290 nan 0.000 0.406 382 H N -0.212 118.807 119.070 -0.085 0.000 2.428 382 H HA 0.048 4.604 4.556 0.001 0.000 0.296 382 H C 1.914 177.278 175.328 0.061 0.000 1.062 382 H CA 1.091 57.130 56.048 -0.015 0.000 1.350 382 H CB -0.100 29.669 29.762 0.011 0.000 1.403 382 H HN 0.263 nan 8.280 nan 0.000 0.533 383 L N -0.189 121.142 121.223 0.181 0.000 2.217 383 L HA -0.091 4.250 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 0.731 55.701 54.840 0.217 0.000 0.783 383 L CB -0.188 42.026 42.059 0.259 0.000 0.919 383 L HN 0.324 nan 8.230 nan 0.000 0.442 384 I N -0.725 119.828 120.570 -0.029 0.000 2.315 384 I HA -0.243 3.928 4.170 0.001 0.000 0.248 384 I C 2.501 178.527 176.117 -0.153 0.000 1.117 384 I CA 0.874 62.013 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 0.343 nan 8.210 nan 0.000 0.419 385 Q N 0.480 120.220 119.800 -0.100 0.000 2.172 385 Q HA -0.045 4.296 4.340 0.001 0.000 0.200 385 Q C 2.411 178.427 176.000 0.026 0.000 0.964 385 Q CA 1.487 57.246 55.803 -0.074 0.000 0.855 385 Q CB -0.343 28.332 28.738 -0.105 0.000 0.918 385 Q HN 0.525 nan 8.270 nan 0.000 0.444 386 A N 0.507 123.383 122.820 0.093 0.000 1.898 386 A HA -0.149 4.172 4.320 0.001 0.000 0.216 386 A C 2.376 179.966 177.584 0.009 0.000 1.181 386 A CA 1.853 53.995 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 0.506 120.927 120.500 -0.131 0.000 2.083 388 R HA -0.070 4.270 4.340 0.001 0.000 0.237 388 R C 2.374 178.685 176.300 0.018 0.000 1.137 388 R CA 1.489 57.529 56.100 -0.100 0.000 0.951 388 R CB -0.725 29.457 30.300 -0.197 0.000 0.851 388 R HN 0.456 nan 8.270 nan 0.000 0.434 389 A N 1.097 123.994 122.820 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 1.512 53.664 52.037 0.192 0.000 0.623 389 A CB -0.506 18.580 19.000 0.143 0.000 0.818 389 A HN 0.387 nan 8.150 nan 0.000 0.443 390 I N -0.429 120.151 120.570 0.016 0.000 2.226 390 I HA -0.197 3.973 4.170 0.001 0.000 0.245 390 I C 2.299 178.405 176.117 -0.019 0.000 1.100 390 I CA 1.176 62.472 61.300 -0.007 0.000 1.374 390 I CB -0.366 37.588 38.000 -0.076 0.000 1.057 390 I HN 0.297 nan 8.210 nan 0.000 0.413 391 E N 0.307 120.479 120.200 -0.046 0.000 2.204 391 E HA -0.232 4.118 4.350 0.001 0.000 0.194 391 E C 1.018 177.618 176.600 0.000 0.000 0.989 391 E CA 1.020 57.396 56.400 -0.039 0.000 0.824 391 E CB -0.305 29.355 29.700 -0.066 0.000 0.756 391 E HN 0.393 nan 8.360 nan 0.000 0.477 392 D N -0.608 119.817 120.400 0.042 0.000 2.325 392 D HA 0.078 4.719 4.640 0.001 0.000 0.234 392 D C 0.925 177.258 176.300 0.056 0.000 1.122 392 D CA 0.542 54.590 54.000 0.079 0.000 0.850 392 D CB -0.132 40.794 40.800 0.209 0.000 0.921 392 D HN 0.219 nan 8.370 nan 0.000 0.513 393 G N 0.402 109.222 108.800 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 0.907 121.494 120.570 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 -0.564 60.747 61.300 0.018 0.000 1.406 394 I CB 0.605 38.608 38.000 0.004 0.000 1.405 394 I HN -0.065 nan 8.210 nan 0.000 0.548 395 N N 5.950 124.663 118.700 0.022 0.000 3.193 395 N HA 0.096 4.836 4.740 0.001 0.000 0.312 395 N C -0.591 174.920 175.510 0.002 0.000 1.261 395 N CA -0.151 52.910 53.050 0.017 0.000 1.208 395 N CB -0.090 38.400 38.487 0.006 0.000 1.471 395 N HN 0.332 nan 8.380 nan 0.000 0.548 396 L N 1.602 122.863 121.223 0.063 0.000 2.283 396 L HA 0.189 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 0.190 55.094 54.840 0.106 0.000 0.822 396 L CB 0.696 42.891 42.059 0.226 0.000 1.186 396 L HN -0.075 nan 8.230 nan 0.000 0.436 397 K N 3.760 124.102 120.400 -0.098 0.000 2.353 397 K HA 0.489 4.809 4.320 0.001 0.000 0.195 397 K C 0.406 176.762 176.600 -0.406 0.000 1.031 397 K CA 0.404 56.604 56.287 -0.145 0.000 1.079 397 K CB 0.800 33.146 32.500 -0.257 0.000 0.857 397 K HN 0.735 nan 8.250 nan 0.000 0.535 398 G N 0.097 108.597 108.800 -0.500 0.000 2.547 398 G HA2 0.382 4.343 3.960 0.001 0.000 0.291 398 G HA3 0.382 4.343 3.960 0.001 0.000 0.291 398 G C -2.321 172.355 174.900 -0.373 0.000 1.471 398 G CA -0.641 43.928 45.100 -0.883 0.000 0.798 398 G HN 0.004 nan 8.290 nan 0.000 0.504 399 Y N 0.371 120.379 120.300 -0.487 0.000 2.421 399 Y HA 0.756 5.306 4.550 0.000 0.000 0.339 399 Y C -0.829 175.125 175.900 0.091 0.000 0.996 399 Y CA -1.158 56.933 58.100 -0.015 0.000 1.046 399 Y CB 2.115 40.698 38.460 0.205 0.000 1.226 399 Y HN 0.487 nan 8.280 nan 0.000 0.445 400 M N 6.265 125.624 119.600 -0.403 0.000 2.035 400 M HA 0.239 4.720 4.480 0.001 0.000 0.286 400 M C -1.000 175.072 176.300 -0.380 0.000 0.907 400 M CA -0.817 54.352 55.300 -0.217 0.000 0.935 400 M CB 1.492 33.975 32.600 -0.194 0.000 1.557 400 M HN 0.714 nan 8.290 nan 0.000 0.426 401 E N 3.224 123.269 120.200 -0.259 0.000 2.384 401 E HA -0.003 4.348 4.350 0.001 0.000 0.266 401 E C -0.859 175.792 176.600 0.084 0.000 1.012 401 E CA -0.291 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 -0.533 176.088 176.519 0.170 0.000 1.362 402 W CA 0.337 57.754 57.345 0.120 0.000 1.234 402 W CB 0.357 29.969 29.460 0.252 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 57.770 58.200 -1.027 0.000 1.466 403 S CB -0.788 61.809 63.200 -1.005 0.000 1.035 403 S HN 0.754 nan 8.310 nan 0.000 0.730 404 L N 6.285 127.391 121.223 -0.196 0.000 2.093 404 L HA 0.321 4.662 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 2.351 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 -2.349 117.201 119.600 -0.084 0.000 2.593 405 M HA 0.456 4.937 4.480 0.001 0.000 0.290 405 M C -1.264 174.986 176.300 -0.083 0.000 1.244 405 M CA -0.958 54.297 55.300 -0.076 0.000 0.857 405 M CB 1.309 33.862 32.600 -0.078 0.000 1.738 405 M HN -0.280 nan 8.290 nan 0.000 0.461 406 D N 2.912 123.272 120.400 -0.067 0.000 2.472 406 D HA 0.274 4.915 4.640 0.001 0.000 0.237 406 D C -0.667 175.727 176.300 0.157 0.000 1.141 406 D CA 0.754 54.770 54.000 0.027 0.000 0.875 406 D CB 0.397 41.165 40.800 -0.054 0.000 1.192 406 D HN 0.778 nan 8.370 nan 0.000 0.450 407 N N -0.290 118.543 118.700 0.221 0.000 3.316 407 N HA 0.281 5.022 4.740 0.001 0.000 0.300 407 N C -1.214 174.366 175.510 0.117 0.000 1.567 407 N CA -0.926 52.261 53.050 0.227 0.000 0.821 407 N CB 0.092 38.585 38.487 0.010 0.000 1.748 407 N HN 0.218 nan 8.380 nan 0.000 0.603 408 F N 0.915 120.705 119.950 -0.266 0.000 2.490 408 F HA 0.244 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 -0.383 57.126 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 0.579 nan 8.300 nan 0.000 0.576 409 E N 7.146 126.804 120.200 -0.903 0.000 2.515 409 E HA 0.141 4.491 4.350 0.001 0.000 0.315 409 E C -0.131 176.056 176.600 -0.689 0.000 1.523 409 E CA 0.087 56.110 56.400 -0.630 0.000 1.704 409 E CB -0.592 29.006 29.700 -0.169 0.000 1.395 409 E HN 0.711 nan 8.360 nan 0.000 0.490 410 W N 0.584 121.283 121.300 -1.002 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 -0.467 0.000 1.351 410 W CA 1.110 57.940 57.345 -0.858 0.000 1.295 410 W CB -1.707 27.411 29.460 -0.569 0.000 0.892 410 W HN 0.306 nan 8.180 nan 0.000 0.520 411 A N -0.103 122.954 122.820 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 18.746 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 1.443 177.945 176.600 -0.162 0.000 1.028 412 E CA 0.656 57.041 56.400 -0.024 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 1.012 109.564 108.800 -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 0.310 174.818 174.900 -0.654 0.000 1.233 413 G CA 0.255 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 2.006 122.167 120.300 -0.231 0.000 2.482 414 Y HA 0.327 4.878 4.550 0.001 0.000 0.270 414 Y C 2.805 178.639 175.900 -0.109 0.000 1.152 414 Y CA 1.171 59.064 58.100 -0.345 0.000 1.292 414 Y CB -0.119 37.877 38.460 -0.773 0.000 1.070 414 Y HN 0.684 nan 8.280 nan 0.000 0.528 415 G N 0.177 109.004 108.800 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 0.880 175.809 174.900 0.048 0.000 1.130 415 G CA 0.496 45.635 45.100 0.066 0.000 0.760 415 G HN 0.033 nan 8.290 nan 0.000 0.557 416 M N 1.115 120.726 119.600 0.019 0.000 2.108 416 M HA 0.389 4.869 4.480 0.001 0.000 0.354 416 M C -0.295 176.050 176.300 0.074 0.000 1.229 416 M CA -0.156 55.141 55.300 -0.005 0.000 1.081 416 M CB 1.440 34.037 32.600 -0.006 0.000 1.606 416 M HN 0.001 nan 8.290 nan 0.000 0.467 417 R N 2.339 122.834 120.500 -0.008 0.000 2.255 417 R HA 0.395 4.736 4.340 0.001 0.000 0.326 417 R C -0.254 176.009 176.300 -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 0.032 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 -0.061 0.000 1.095 418 F CA -0.280 57.711 58.000 -0.016 0.000 1.244 418 F CB 0.928 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 0.046 108.894 108.800 0.080 0.000 2.537 419 G HA2 0.362 4.322 3.960 0.001 0.000 0.273 419 G HA3 0.362 4.322 3.960 0.001 0.000 0.273 419 G C 0.730 175.662 174.900 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 -0.210 121.063 121.223 0.082 0.000 2.375 420 L HA 0.142 4.483 4.340 0.001 0.000 0.215 420 L C 0.266 177.210 176.870 0.123 0.000 1.108 420 L CA 0.302 55.241 54.840 0.165 0.000 0.830 420 L CB 0.071 42.298 42.059 0.279 0.000 0.959 420 L HN 0.103 nan 8.230 nan 0.000 0.457 421 V N -0.233 119.701 119.914 0.033 0.000 2.409 421 V HA 0.210 4.331 4.120 0.001 0.000 0.291 421 V C -0.120 175.932 176.094 -0.070 0.000 1.020 421 V CA -0.820 61.428 62.300 -0.087 0.000 0.848 421 V CB 1.402 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 -1.224 173.974 175.328 -0.217 0.000 1.067 422 H CA 0.052 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 6.603 126.054 119.914 -0.772 0.000 2.444 423 V HA 0.032 4.152 4.120 0.001 0.000 0.294 423 V C 0.248 175.740 176.094 -1.004 0.000 1.022 423 V CA -0.920 60.969 62.300 -0.685 0.000 0.850 423 V CB 1.568 33.026 31.823 -0.608 0.000 0.992 423 V HN 0.779 nan 8.190 nan 0.000 0.426 424 D N 3.813 123.913 120.400 -0.501 0.000 2.365 424 D HA 0.135 4.775 4.640 0.001 0.000 0.237 424 D C 0.379 176.457 176.300 -0.369 0.000 1.190 424 D CA -0.184 53.620 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 1.951 122.145 120.300 -0.176 0.000 2.483 425 Y HA -0.129 4.422 4.550 0.001 0.000 0.291 425 Y C 1.929 177.722 175.900 -0.179 0.000 1.143 425 Y CA 0.540 58.488 58.100 -0.253 0.000 1.289 425 Y CB 0.050 38.257 38.460 -0.421 0.000 0.983 425 Y HN 0.403 nan 8.280 nan 0.000 0.556 426 D N -1.220 119.181 120.400 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 1.895 55.892 54.000 -0.003 0.000 0.849 426 D CB -0.272 40.532 40.800 0.008 0.000 0.978 426 D HN 0.437 nan 8.370 nan 0.000 0.488 427 T N -2.042 112.491 114.554 -0.035 0.000 3.023 427 T HA 0.197 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 0.214 69.063 68.868 -0.032 0.000 1.018 427 T HN 0.114 nan 8.240 nan 0.000 0.521 428 L N 0.305 121.482 121.223 -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 -0.213 54.573 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 0.855 120.716 119.914 -0.088 0.000 2.555 429 V HA 0.192 4.312 4.120 0.001 0.000 0.286 429 V C 1.034 177.077 176.094 -0.086 0.000 1.044 429 V CA 0.038 62.295 62.300 -0.072 0.000 1.026 429 V CB 1.358 33.151 31.823 -0.050 0.000 0.981 429 V HN 0.186 nan 8.190 nan 0.000 0.480 430 R N 3.006 123.452 120.500 -0.089 0.000 2.294 430 R HA 0.622 4.963 4.340 0.001 0.000 0.319 430 R C -0.708 175.530 176.300 -0.105 0.000 0.984 430 R CA -0.425 55.611 56.100 -0.107 0.000 0.861 430 R CB 1.501 31.724 30.300 -0.127 0.000 1.104 430 R HN 0.697 nan 8.270 nan 0.000 0.451 431 T N 4.394 118.896 114.554 -0.088 0.000 2.847 431 T HA 0.283 4.633 4.350 0.001 0.000 0.291 431 T C -2.585 172.002 174.700 -0.188 0.000 0.998 431 T CA -1.775 60.253 62.100 -0.119 0.000 0.967 431 T CB 1.972 70.783 68.868 -0.094 0.000 0.954 431 T HN 0.238 nan 8.240 nan 0.000 0.441 432 P HA 0.186 nan 4.420 nan 0.000 0.267 432 P C -0.018 177.088 177.300 -0.324 0.000 1.205 432 P CA -0.222 62.519 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 4.438 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 0.239 32.758 32.500 0.032 0.000 1.097 433 K HN 0.305 nan 8.250 nan 0.000 0.492 434 D N 0.284 120.771 120.400 0.145 0.000 2.178 434 D HA -0.137 4.504 4.640 0.001 0.000 0.201 434 D C 1.860 178.345 176.300 0.309 0.000 0.980 434 D CA 1.446 55.622 54.000 0.294 0.000 0.842 434 D CB -0.210 40.739 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 62.508 63.200 0.186 0.000 0.803 435 S HN 0.309 nan 8.310 nan 0.000 0.480 436 F N 2.085 122.074 119.950 0.065 0.000 2.051 436 F HA -0.105 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 1.437 59.414 58.000 -0.039 0.000 1.201 436 F CB -0.565 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 -1.402 119.128 120.300 0.383 0.000 2.274 437 Y HA -0.216 4.334 4.550 -0.000 0.000 0.290 437 Y C 2.129 178.093 175.900 0.107 0.000 1.145 437 Y CA 1.314 59.536 58.100 0.203 0.000 1.203 437 Y CB -1.485 37.111 38.460 0.225 0.000 0.984 437 Y HN 0.393 nan 8.280 nan 0.000 0.533 438 W N -0.550 120.853 121.300 0.172 0.000 2.378 438 W HA -0.281 4.380 4.660 0.002 0.000 0.313 438 W C 2.361 178.898 176.519 0.030 0.000 1.197 438 W CA 1.747 59.146 57.345 0.091 0.000 1.304 438 W CB -1.060 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 2.574 178.158 175.900 -0.527 0.000 1.156 439 Y CA 2.473 60.358 58.100 -0.358 0.000 1.182 439 Y CB -0.992 37.450 38.460 -0.030 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 -0.451 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 -0.525 0.000 1.048 440 K CA 1.640 57.612 56.287 -0.524 0.000 0.927 440 K CB -0.758 31.532 32.500 -0.349 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 -0.180 3.780 3.960 0.001 0.000 0.217 441 G HA3 -0.180 3.780 3.960 0.001 0.000 0.217 441 G C 1.479 175.960 174.900 -0.698 0.000 1.150 441 G CA 0.835 45.641 45.100 -0.491 0.000 0.776 441 G HN 0.213 nan 8.290 nan 0.000 0.542 442 V N 1.240 120.606 119.914 -0.913 0.000 2.343 442 V HA -0.147 3.973 4.120 0.001 0.000 0.247 442 V C 2.777 178.166 176.094 -1.174 0.000 1.051 442 V CA 1.482 63.162 62.300 -1.033 0.000 1.036 442 V CB -0.378 30.740 31.823 -1.174 0.000 0.654 442 V HN 0.396 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 1.791 62.275 61.300 -1.361 0.000 1.374 443 I CB -0.473 36.889 38.000 -1.062 0.000 1.057 443 I HN 0.335 nan 8.210 nan 0.000 0.413 444 S N 0.728 116.082 115.700 -0.576 0.000 2.356 444 S HA -0.167 4.304 4.470 0.001 0.000 0.223 444 S C 2.220 176.619 174.600 -0.336 0.000 1.032 444 S CA 1.379 59.360 58.200 -0.366 0.000 1.005 444 S CB -0.106 62.905 63.200 -0.316 0.000 0.867 444 S HN 0.304 nan 8.310 nan 0.000 0.449 445 R N -0.287 119.904 120.500 -0.515 0.000 2.066 445 R HA 0.084 4.425 4.340 0.001 0.000 0.232 445 R C 1.907 177.970 176.300 -0.394 0.000 1.131 445 R CA 0.941 56.650 56.100 -0.652 0.000 0.955 445 R CB -0.449 29.027 30.300 -1.373 0.000 0.851 445 R HN 0.599 nan 8.270 nan 0.000 0.432 446 G N -0.763 107.843 108.800 -0.324 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 -2.065 119.319 121.300 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 55.724 57.345 0.220 0.000 1.134 447 W CB 1.005 30.536 29.460 0.118 0.000 1.493 447 W HN 0.445 nan 8.180 nan 0.000 0.591 448 L N 2.383 123.946 121.223 0.567 0.000 2.439 448 L HA 0.349 4.689 4.340 0.001 0.000 0.270 448 L C -1.125 176.060 176.870 0.525 0.000 0.972 448 L CA -0.258 54.825 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 5.022 4.640 0.001 0.000 0.219 449 D C -0.978 175.502 176.300 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 41.349 40.800 0.411 0.000 1.022 449 D HN 0.351 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