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_K DATA FIRST_RESID 2 DATA SEQUENCE SIHMFPSDFK WGVATAAYQI EGAYNEDGRG MSIWDTFAHT PGKVKNGDNG DATA SEQUENCE NVACDSYHRV EEDVQLLKDL GVKVYRFSIS WPRVLPQGTG EVNRAGLDYY DATA SEQUENCE HRLVDELLAN GIEPFCTLYH WDLPQALQDQ GGWGSRITID AFAEYAELMF DATA SEQUENCE KELGGKIKQW ITFNEPWCMA FLSNYLGVHA PGNKDLQLAI DVSHHLLVAH DATA SEQUENCE GRAVTLFREL GISGEIGIAP NTSWAVPYRR TKEDMEACLR VNGWSGDWYL DATA SEQUENCE DPIYFGEYPK FMLDWYENLG YKPPIVDGDM ELIHQPIDFI GINYYTSSMN DATA SEQUENCE RYNPGEAGGM LSSEAISMGA PKTDIGWEIY AEGLYDLLRY TADKYGNPTL DATA SEQUENCE YITENGACYN DGLSLDGRIH DQRRIDYLAM HLIQASRAIE DGINLKGYME DATA SEQUENCE WSLMDNFEWA EGYGMRFGLV HVDYDTLVRT PKDSFYWYKG VISRGWLDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.393 174.600 -0.344 0.000 1.055 2 S CA 0.000 58.097 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 6.018 126.401 120.570 -0.312 0.000 2.337 3 I HA 0.305 4.475 4.170 0.000 0.000 0.291 3 I C -0.033 175.877 176.117 -0.344 0.000 1.046 3 I CA -0.352 60.806 61.300 -0.235 0.000 1.324 3 I CB 0.503 38.375 38.000 -0.213 0.000 1.409 3 I HN 0.559 nan 8.210 nan 0.000 0.494 4 H N 7.140 126.267 119.070 0.096 0.000 2.685 4 H HA 0.288 4.845 4.556 0.000 0.000 0.286 4 H C -0.229 175.115 175.328 0.027 0.000 1.102 4 H CA -0.787 55.264 56.048 0.005 0.000 1.254 4 H CB 1.190 30.971 29.762 0.033 0.000 1.397 4 H HN 0.462 nan 8.280 nan 0.000 0.473 5 M N 2.779 122.368 119.600 -0.019 0.000 2.255 5 M HA 0.315 4.795 4.480 0.000 0.000 0.336 5 M C -1.313 174.850 176.300 -0.229 0.000 1.135 5 M CA -0.081 55.231 55.300 0.021 0.000 1.145 5 M CB 0.310 32.892 32.600 -0.029 0.000 1.473 5 M HN 0.314 nan 8.290 nan 0.000 0.462 6 F N 3.056 123.053 119.950 0.078 0.000 2.565 6 F HA 0.576 5.103 4.527 0.000 0.000 0.313 6 F C -2.036 173.773 175.800 0.014 0.000 1.091 6 F CA -1.859 56.082 58.000 -0.098 0.000 0.915 6 F CB 1.350 40.251 39.000 -0.165 0.000 1.208 6 F HN 0.474 nan 8.300 nan 0.000 0.453 7 P HA -0.012 nan 4.420 nan 0.000 0.266 7 P C 0.589 178.054 177.300 0.275 0.000 1.193 7 P CA 0.387 63.611 63.100 0.207 0.000 0.770 7 P CB 0.860 32.697 31.700 0.230 0.000 0.836 8 S N 1.676 117.504 115.700 0.214 0.000 2.383 8 S HA -0.164 4.306 4.470 0.000 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 -0.730 62.559 63.200 0.148 0.000 0.829 8 S HN 0.645 nan 8.310 nan 0.000 0.467 9 D N -0.370 120.147 120.400 0.194 0.000 2.370 9 D HA 0.001 4.641 4.640 0.000 0.000 0.230 9 D C 0.061 176.466 176.300 0.173 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 2.217 122.190 119.950 0.037 0.000 2.538 10 F HA 0.146 4.673 4.527 0.000 0.000 0.371 10 F C 0.707 176.396 175.800 -0.185 0.000 1.087 10 F CA -0.378 57.557 58.000 -0.109 0.000 1.250 10 F CB 0.731 39.589 39.000 -0.237 0.000 1.110 10 F HN -0.297 nan 8.300 nan 0.000 0.570 11 K N 7.001 127.017 120.400 -0.641 0.000 2.219 11 K HA 0.065 4.385 4.320 0.000 0.000 0.280 11 K C -1.217 175.125 176.600 -0.430 0.000 1.104 11 K CA -0.150 55.914 56.287 -0.372 0.000 0.925 11 K CB 0.298 32.669 32.500 -0.216 0.000 1.261 11 K HN 0.577 nan 8.250 nan 0.000 0.445 12 W N 1.569 122.843 121.300 -0.043 0.000 2.287 12 W HA 0.343 5.003 4.660 0.000 0.000 0.313 12 W C 0.887 177.432 176.519 0.044 0.000 1.267 12 W CA -0.110 57.261 57.345 0.044 0.000 1.201 12 W CB 1.383 30.820 29.460 -0.037 0.000 1.196 12 W HN 0.633 nan 8.180 nan 0.000 0.536 13 G N 0.560 109.600 108.800 0.400 0.000 2.682 13 G HA2 0.619 4.580 3.960 0.000 0.000 0.303 13 G HA3 0.619 4.580 3.960 0.000 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 -1.153 118.927 119.914 0.278 0.000 3.147 14 V HA 0.899 5.019 4.120 0.000 0.000 0.306 14 V C -0.867 175.355 176.094 0.213 0.000 1.209 14 V CA 0.085 62.535 62.300 0.250 0.000 1.023 14 V CB 1.896 33.889 31.823 0.283 0.000 1.059 14 V HN 1.984 nan 8.190 nan 0.000 0.435 15 A N 2.633 125.527 122.820 0.124 0.000 2.469 15 A HA 1.039 5.359 4.320 0.000 0.000 0.299 15 A C -0.308 177.222 177.584 -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 21.325 19.000 0.219 0.000 1.312 15 A HN 1.584 nan 8.150 nan 0.000 0.414 16 T N -2.388 112.155 114.554 -0.018 0.000 2.696 16 T HA 0.887 5.237 4.350 0.000 0.000 0.291 16 T C -0.528 174.240 174.700 0.113 0.000 1.095 16 T CA -0.181 61.856 62.100 -0.104 0.000 1.026 16 T CB 1.444 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 0.881 5.202 4.320 0.000 0.000 0.300 17 A C 1.132 178.697 177.584 -0.032 0.000 1.040 17 A CA -0.337 51.611 52.037 -0.148 0.000 0.697 17 A CB 1.095 19.733 19.000 -0.603 0.000 1.265 17 A HN 1.629 nan 8.150 nan 0.000 0.407 18 A N 1.237 124.101 122.820 0.073 0.000 1.863 18 A HA -0.229 4.091 4.320 0.000 0.000 0.218 18 A C 1.818 179.476 177.584 0.123 0.000 1.233 18 A CA 2.535 54.692 52.037 0.199 0.000 0.655 18 A CB -1.331 17.849 19.000 0.300 0.000 0.839 18 A HN 1.639 nan 8.150 nan 0.000 0.454 19 Y N 0.793 121.092 120.300 -0.001 0.000 2.403 19 Y HA -0.163 4.387 4.550 0.000 0.000 0.291 19 Y C 2.501 178.248 175.900 -0.255 0.000 1.143 19 Y CA 2.003 60.050 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 -0.628 118.985 119.800 -0.313 0.000 2.245 20 Q HA -0.011 4.329 4.340 0.000 0.000 0.201 20 Q C 1.901 177.791 176.000 -0.184 0.000 0.955 20 Q CA 1.687 57.272 55.803 -0.364 0.000 0.870 20 Q CB 0.183 28.690 28.738 -0.384 0.000 0.945 20 Q HN 0.752 nan 8.270 nan 0.000 0.461 21 I N -4.289 116.212 120.570 -0.116 0.000 4.338 21 I HA 0.147 4.317 4.170 0.000 0.000 0.315 21 I C 1.579 177.676 176.117 -0.035 0.000 1.262 21 I CA -0.062 61.215 61.300 -0.038 0.000 1.298 21 I CB 0.077 38.085 38.000 0.012 0.000 1.257 21 I HN -0.138 nan 8.210 nan 0.000 0.444 22 E N 2.490 122.675 120.200 -0.024 0.000 2.035 22 E HA 0.030 4.380 4.350 0.000 0.000 0.204 22 E C 1.437 177.962 176.600 -0.126 0.000 1.025 22 E CA 1.692 58.073 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 -0.141 108.550 108.800 -0.182 0.000 2.632 23 G HA2 -0.147 3.813 3.960 0.000 0.000 0.224 23 G HA3 -0.147 3.813 3.960 0.000 0.000 0.224 23 G C 0.237 175.019 174.900 -0.197 0.000 1.341 23 G CA 0.037 45.035 45.100 -0.171 0.000 0.880 23 G HN 1.106 nan 8.290 nan 0.000 0.566 24 A N -2.297 120.442 122.820 -0.135 0.000 2.640 24 A HA -0.003 4.318 4.320 0.000 0.000 0.300 24 A C 1.199 178.653 177.584 -0.217 0.000 1.499 24 A CA 2.312 54.225 52.037 -0.206 0.000 0.759 24 A CB -2.048 16.635 19.000 -0.528 0.000 1.048 24 A HN 2.596 nan 8.150 nan 0.000 0.450 25 Y N -1.147 119.054 120.300 -0.166 0.000 2.333 25 Y HA 0.055 4.605 4.550 0.000 0.000 0.290 25 Y C 1.139 177.014 175.900 -0.042 0.000 1.144 25 Y CA 1.378 59.435 58.100 -0.071 0.000 1.228 25 Y CB -0.243 38.243 38.460 0.042 0.000 0.985 25 Y HN 0.428 nan 8.280 nan 0.000 0.542 26 N N 1.116 119.263 118.700 -0.921 0.000 2.538 26 N HA 0.161 4.901 4.740 0.000 0.000 0.291 26 N C -1.403 173.895 175.510 -0.353 0.000 1.323 26 N CA -0.158 52.438 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 0.000 0.000 0.267 27 E C -0.779 175.749 176.600 -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 0.950 121.341 120.400 -0.015 0.000 2.701 28 D HA -0.204 4.437 4.640 0.000 0.000 0.235 28 D C 0.669 176.982 176.300 0.021 0.000 1.155 28 D CA 1.603 55.627 54.000 0.041 0.000 0.649 28 D CB -1.267 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 0.307 109.101 108.800 -0.010 0.000 2.160 29 G HA2 -0.404 3.556 3.960 0.000 0.000 0.251 29 G HA3 -0.404 3.556 3.960 0.000 0.000 0.251 29 G C 0.344 175.243 174.900 -0.002 0.000 1.008 29 G CA 0.524 45.623 45.100 -0.001 0.000 0.724 29 G HN 0.661 nan 8.290 nan 0.000 0.514 30 R N 0.545 121.020 120.500 -0.042 0.000 2.442 30 R HA 0.475 4.815 4.340 0.000 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 0.125 30.378 30.300 -0.078 0.000 0.976 30 R HN 0.316 nan 8.270 nan 0.000 0.443 31 G N 3.687 112.500 108.800 0.021 0.000 2.476 31 G HA2 0.259 4.220 3.960 0.000 0.000 0.286 31 G HA3 0.259 4.220 3.960 0.000 0.000 0.286 31 G C -0.079 174.847 174.900 0.042 0.000 1.177 31 G CA -0.823 44.285 45.100 0.013 0.000 0.870 31 G HN 0.457 nan 8.290 nan 0.000 0.528 32 M N 0.896 120.526 119.600 0.049 0.000 2.243 32 M HA 0.244 4.724 4.480 0.000 0.000 0.341 32 M C 0.876 177.206 176.300 0.050 0.000 1.130 32 M CA -0.278 55.080 55.300 0.098 0.000 1.162 32 M CB 0.982 33.652 32.600 0.116 0.000 1.497 32 M HN 0.649 nan 8.290 nan 0.000 0.456 33 S N 2.096 117.834 115.700 0.063 0.000 2.739 33 S HA 0.574 5.044 4.470 0.000 0.000 0.306 33 S C 1.163 175.765 174.600 0.003 0.000 1.115 33 S CA -0.941 57.278 58.200 0.032 0.000 0.985 33 S CB 0.945 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 -2.872 117.695 120.570 -0.005 0.000 2.454 34 I HA 0.030 4.200 4.170 0.000 0.000 0.254 34 I C 1.658 177.675 176.117 -0.167 0.000 1.156 34 I CA 0.996 62.245 61.300 -0.084 0.000 1.433 34 I CB -0.402 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 2.157 123.367 121.300 -0.150 0.000 2.518 35 W HA -0.028 4.633 4.660 0.000 0.000 0.273 35 W C 1.958 178.271 176.519 -0.342 0.000 1.247 35 W CA 1.107 58.305 57.345 -0.246 0.000 1.288 35 W CB -0.126 29.049 29.460 -0.474 0.000 1.107 35 W HN 0.164 nan 8.180 nan 0.000 0.586 36 D N -0.997 119.300 120.400 -0.172 0.000 2.097 36 D HA -0.169 4.471 4.640 0.000 0.000 0.197 36 D C 2.108 178.252 176.300 -0.259 0.000 0.984 36 D CA 2.116 55.989 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 -0.168 4.182 4.350 0.000 0.000 0.265 37 T C 1.621 176.352 174.700 0.051 0.000 1.039 37 T CA 0.724 62.855 62.100 0.052 0.000 1.150 37 T CB -0.536 68.358 68.868 0.043 0.000 0.864 37 T HN 0.094 nan 8.240 nan 0.000 0.427 38 F N 2.175 122.031 119.950 -0.156 0.000 2.069 38 F HA -0.085 4.442 4.527 0.000 0.000 0.298 38 F C 2.540 178.323 175.800 -0.029 0.000 1.113 38 F CA 1.231 59.124 58.000 -0.179 0.000 1.214 38 F CB -0.749 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 4.082 4.320 0.000 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 -1.409 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 4.589 4.556 0.000 0.000 0.277 40 H C 0.048 175.359 175.328 -0.027 0.000 0.999 40 H CA 0.350 56.402 56.048 0.007 0.000 1.256 40 H CB 0.101 29.874 29.762 0.019 0.000 1.402 40 H HN 0.324 nan 8.280 nan 0.000 0.566 41 T N 3.357 117.926 114.554 0.025 0.000 2.779 41 T HA 0.101 4.451 4.350 0.000 0.000 0.296 41 T C -2.341 172.306 174.700 -0.090 0.000 0.938 41 T CA -1.391 60.672 62.100 -0.062 0.000 1.119 41 T CB 1.135 69.904 68.868 -0.165 0.000 0.891 41 T HN 0.059 nan 8.240 nan 0.000 0.526 42 P HA 0.188 nan 4.420 nan 0.000 0.261 42 P C 1.090 178.350 177.300 -0.067 0.000 1.183 42 P CA 0.883 63.961 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 2.864 111.632 108.800 -0.053 0.000 2.199 43 G HA2 -0.266 3.695 3.960 0.000 0.000 0.254 43 G HA3 -0.266 3.695 3.960 0.000 0.000 0.254 43 G C 1.257 176.096 174.900 -0.102 0.000 0.982 43 G CA 0.009 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 -0.329 119.943 120.400 -0.214 0.000 2.137 44 K HA 0.342 4.662 4.320 0.000 0.000 0.202 44 K C 1.102 177.613 176.600 -0.149 0.000 1.052 44 K CA 0.947 56.977 56.287 -0.429 0.000 0.961 44 K CB 0.203 32.016 32.500 -1.145 0.000 0.741 44 K HN 0.423 nan 8.250 nan 0.000 0.452 45 V N 1.762 121.669 119.914 -0.011 0.000 2.680 45 V HA 0.211 4.331 4.120 0.000 0.000 0.309 45 V C 0.009 176.165 176.094 0.104 0.000 1.052 45 V CA -1.328 61.066 62.300 0.157 0.000 0.908 45 V CB 2.180 34.190 31.823 0.311 0.000 1.001 45 V HN 0.058 nan 8.190 nan 0.000 0.431 46 K N 3.759 124.216 120.400 0.095 0.000 2.472 46 K HA -0.010 4.310 4.320 0.000 0.000 0.280 46 K C 0.816 177.459 176.600 0.071 0.000 1.028 46 K CA 0.594 56.921 56.287 0.067 0.000 1.045 46 K CB -0.035 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 2.457 121.196 118.700 0.064 0.000 2.900 47 N HA -0.211 4.529 4.740 0.000 0.000 0.240 47 N C 0.502 176.059 175.510 0.079 0.000 0.953 47 N CA 1.429 54.519 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 0.009 108.862 108.800 0.088 0.000 2.149 48 G HA2 -0.262 3.698 3.960 0.000 0.000 0.235 48 G HA3 -0.262 3.698 3.960 0.000 0.000 0.235 48 G C -0.380 174.604 174.900 0.140 0.000 1.018 48 G CA 0.395 45.552 45.100 0.096 0.000 0.728 48 G HN 0.475 nan 8.290 nan 0.000 0.508 49 D N 0.654 121.166 120.400 0.186 0.000 2.357 49 D HA 0.513 5.153 4.640 0.000 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 0.849 41.811 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 0.394 5.134 4.740 0.000 0.000 0.257 50 N C 0.030 175.084 175.510 -0.759 0.000 1.373 50 N CA -1.075 51.771 53.050 -0.340 0.000 0.843 50 N CB 0.812 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 -0.404 107.677 108.800 -1.199 0.000 3.379 51 G HA2 -0.025 3.935 3.960 0.000 0.000 0.253 51 G HA3 -0.025 3.935 3.960 0.000 0.000 0.253 51 G C 0.169 174.635 174.900 -0.723 0.000 1.262 51 G CA -0.308 44.001 45.100 -1.319 0.000 0.959 51 G HN 0.536 nan 8.290 nan 0.000 0.524 52 N N 0.228 118.637 118.700 -0.486 0.000 2.069 52 N HA -0.127 4.613 4.740 0.000 0.000 0.191 52 N C 2.102 177.554 175.510 -0.097 0.000 1.031 52 N CA 1.379 54.199 53.050 -0.383 0.000 0.852 52 N CB -0.001 38.281 38.487 -0.343 0.000 1.018 52 N HN 0.277 nan 8.380 nan 0.000 0.423 53 V N -0.852 118.994 119.914 -0.113 0.000 3.013 53 V HA 0.383 4.503 4.120 0.000 0.000 0.238 53 V C 1.316 177.355 176.094 -0.091 0.000 1.161 53 V CA 0.679 62.941 62.300 -0.063 0.000 1.170 53 V CB -0.482 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 0.182 122.949 122.820 -0.089 0.000 5.236 54 A HA -0.396 3.924 4.320 0.000 0.000 0.326 54 A C 1.481 179.079 177.584 0.025 0.000 1.825 54 A CA 2.134 54.172 52.037 0.002 0.000 0.710 54 A CB -2.034 16.909 19.000 -0.096 0.000 1.383 54 A HN 0.626 nan 8.150 nan 0.000 0.386 55 C N -0.413 118.905 119.300 0.029 0.000 3.038 55 C HA 0.499 4.959 4.460 0.000 0.000 0.279 55 C C 0.983 175.969 174.990 -0.005 0.000 1.276 55 C CA 0.965 59.998 59.018 0.023 0.000 1.697 55 C CB -0.577 27.178 27.740 0.026 0.000 2.032 55 C HN 1.069 nan 8.230 nan 0.000 0.636 56 D N 0.578 120.964 120.400 -0.023 0.000 2.945 56 D HA -0.168 4.472 4.640 0.000 0.000 0.225 56 D C 1.159 177.444 176.300 -0.025 0.000 1.158 56 D CA 0.960 54.943 54.000 -0.029 0.000 0.805 56 D CB -1.223 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 -1.234 114.462 115.700 -0.007 0.000 2.469 57 S HA -0.165 4.305 4.470 0.000 0.000 0.238 57 S C 1.339 175.971 174.600 0.053 0.000 0.998 57 S CA 0.804 59.031 58.200 0.045 0.000 0.957 57 S CB -0.258 62.998 63.200 0.093 0.000 0.764 57 S HN 0.601 nan 8.310 nan 0.000 0.514 58 Y N 1.664 121.791 120.300 -0.288 0.000 2.293 58 Y HA -0.127 4.423 4.550 0.000 0.000 0.291 58 Y C 1.672 177.377 175.900 -0.324 0.000 1.137 58 Y CA 1.539 59.262 58.100 -0.629 0.000 1.202 58 Y CB -0.198 37.763 38.460 -0.831 0.000 0.990 58 Y HN 0.468 nan 8.280 nan 0.000 0.537 59 H N -1.380 117.671 119.070 -0.033 0.000 2.594 59 H HA 0.355 4.911 4.556 0.000 0.000 0.279 59 H C 0.326 175.636 175.328 -0.028 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 0.053 nan 8.280 nan 0.000 0.537 60 R N 0.584 121.131 120.500 0.079 0.000 2.834 60 R HA 0.146 4.486 4.340 0.000 0.000 0.362 60 R C 0.389 176.704 176.300 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 0.700 120.631 119.914 0.029 0.000 2.287 61 V HA -0.276 3.844 4.120 0.000 0.000 0.248 61 V C 1.681 177.742 176.094 -0.056 0.000 1.053 61 V CA 1.979 64.268 62.300 -0.019 0.000 1.027 61 V CB -0.097 31.694 31.823 -0.054 0.000 0.646 61 V HN 0.388 nan 8.190 nan 0.000 0.447 62 E N 0.082 120.256 120.200 -0.042 0.000 2.085 62 E HA -0.243 4.108 4.350 0.000 0.000 0.194 62 E C 2.188 178.757 176.600 -0.051 0.000 0.994 62 E CA 1.568 57.940 56.400 -0.047 0.000 0.801 62 E CB -0.297 29.383 29.700 -0.034 0.000 0.743 62 E HN 0.718 nan 8.360 nan 0.000 0.453 63 E N 0.340 120.515 120.200 -0.043 0.000 2.072 63 E HA -0.209 4.141 4.350 0.000 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 0.148 nan 8.360 nan 0.000 0.452 64 D N -0.134 120.221 120.400 -0.076 0.000 2.092 64 D HA -0.156 4.484 4.640 0.000 0.000 0.193 64 D C 2.012 178.206 176.300 -0.178 0.000 0.994 64 D CA 1.332 55.261 54.000 -0.120 0.000 0.828 64 D CB -0.313 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 0.570 120.383 119.914 -0.169 0.000 2.490 65 V HA -0.242 3.878 4.120 0.000 0.000 0.250 65 V C 2.397 178.426 176.094 -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 0.212 119.967 119.800 -0.075 0.000 2.084 66 Q HA -0.134 4.207 4.340 0.000 0.000 0.202 66 Q C 2.026 178.020 176.000 -0.010 0.000 0.978 66 Q CA 1.804 57.583 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 -0.462 120.748 121.223 -0.022 0.000 2.046 67 L HA -0.184 4.156 4.340 0.000 0.000 0.208 67 L C 2.297 179.246 176.870 0.131 0.000 1.077 67 L CA 0.941 55.816 54.840 0.059 0.000 0.747 67 L CB -0.467 41.592 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 0.000 0.000 0.208 68 L C 2.692 179.540 176.870 -0.038 0.000 1.077 68 L CA 1.581 56.375 54.840 -0.075 0.000 0.747 68 L CB -0.522 41.397 42.059 -0.235 0.000 0.896 68 L HN 0.365 nan 8.230 nan 0.000 0.432 69 K N -1.163 119.220 120.400 -0.028 0.000 2.228 69 K HA -0.083 4.237 4.320 0.000 0.000 0.202 69 K C 1.227 177.831 176.600 0.006 0.000 1.051 69 K CA 1.089 57.365 56.287 -0.019 0.000 0.960 69 K CB -0.174 32.314 32.500 -0.020 0.000 0.743 69 K HN 0.162 nan 8.250 nan 0.000 0.458 70 D N 1.329 121.771 120.400 0.070 0.000 2.149 70 D HA -0.091 4.549 4.640 0.000 0.000 0.201 70 D C 1.760 178.101 176.300 0.068 0.000 0.972 70 D CA 0.685 54.770 54.000 0.143 0.000 0.835 70 D CB -0.020 40.951 40.800 0.284 0.000 0.966 70 D HN 0.110 nan 8.370 nan 0.000 0.476 71 L N 0.140 121.338 121.223 -0.042 0.000 2.291 71 L HA 0.106 4.446 4.340 0.000 0.000 0.214 71 L C 1.438 178.115 176.870 -0.321 0.000 1.120 71 L CA 1.536 56.114 54.840 -0.437 0.000 0.799 71 L CB -0.389 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 -1.059 107.635 108.800 -0.175 0.000 2.136 72 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 72 G HA3 -0.242 3.718 3.960 0.000 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 0.626 120.475 119.914 -0.108 0.000 2.673 73 V HA 0.232 4.352 4.120 0.000 0.000 0.303 73 V C 1.513 177.629 176.094 0.036 0.000 1.046 73 V CA 0.715 63.004 62.300 -0.019 0.000 1.126 73 V CB 1.297 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 3.557 124.011 120.400 0.090 0.000 2.334 74 K HA 0.251 4.571 4.320 0.000 0.000 0.195 74 K C -0.202 176.453 176.600 0.092 0.000 1.045 74 K CA 0.556 56.894 56.287 0.086 0.000 1.004 74 K CB 0.640 33.204 32.500 0.107 0.000 0.837 74 K HN 0.460 nan 8.250 nan 0.000 0.510 75 V N 1.064 121.052 119.914 0.122 0.000 2.841 75 V HA 0.283 4.403 4.120 0.000 0.000 0.310 75 V C -1.634 174.603 176.094 0.238 0.000 1.090 75 V CA -1.153 61.234 62.300 0.145 0.000 0.930 75 V CB 2.162 34.040 31.823 0.091 0.000 1.014 75 V HN 0.092 nan 8.190 nan 0.000 0.425 76 Y N 4.320 124.693 120.300 0.121 0.000 2.326 76 Y HA 0.632 5.182 4.550 0.000 0.000 0.329 76 Y C -0.227 175.822 175.900 0.249 0.000 0.973 76 Y CA -1.152 57.041 58.100 0.155 0.000 1.162 76 Y CB 1.362 39.906 38.460 0.139 0.000 1.147 76 Y HN 0.675 nan 8.280 nan 0.000 0.456 77 R N 7.087 127.468 120.500 -0.199 0.000 2.255 77 R HA 0.553 4.893 4.340 0.000 0.000 0.326 77 R C -1.605 174.444 176.300 -0.418 0.000 0.986 77 R CA -0.347 55.593 56.100 -0.267 0.000 0.847 77 R CB 0.418 30.555 30.300 -0.272 0.000 1.111 77 R HN 0.605 nan 8.270 nan 0.000 0.452 78 F N 0.544 120.220 119.950 -0.457 0.000 2.675 78 F HA 0.666 5.194 4.527 0.000 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 1.278 40.050 39.000 -0.380 0.000 1.385 78 F HN 0.393 nan 8.300 nan 0.000 0.489 79 S N 1.270 117.005 115.700 0.058 0.000 2.600 79 S HA 0.780 5.250 4.470 0.000 0.000 0.300 79 S C -1.183 173.485 174.600 0.115 0.000 1.087 79 S CA -0.803 57.399 58.200 0.004 0.000 0.965 79 S CB 1.659 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 2.405 122.974 120.570 -0.001 0.000 2.353 80 I HA 0.321 4.491 4.170 0.000 0.000 0.293 80 I C 0.632 176.862 176.117 0.187 0.000 0.992 80 I CA -0.277 60.935 61.300 -0.148 0.000 1.268 80 I CB 1.325 39.211 38.000 -0.191 0.000 1.387 80 I HN 0.847 nan 8.210 nan 0.000 0.478 81 S N 6.577 122.475 115.700 0.329 0.000 2.423 81 S HA 0.021 4.491 4.470 0.000 0.000 0.302 81 S C 0.948 175.788 174.600 0.401 0.000 1.143 81 S CA -0.436 58.005 58.200 0.403 0.000 1.080 81 S CB -0.055 63.412 63.200 0.446 0.000 1.081 81 S HN 0.610 nan 8.310 nan 0.000 0.522 82 W N 7.039 128.383 121.300 0.074 0.000 2.302 82 W HA -0.054 4.606 4.660 0.000 0.000 0.320 82 W C -1.703 174.775 176.519 -0.068 0.000 1.241 82 W CA 1.196 58.397 57.345 -0.239 0.000 1.264 82 W CB -1.921 27.286 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 1.915 65.075 63.100 0.100 0.000 0.779 83 P CB -0.309 31.432 31.700 0.068 0.000 0.780 84 R N 0.084 120.735 120.500 0.252 0.000 2.200 84 R HA -0.017 4.323 4.340 0.000 0.000 0.208 84 R C 1.618 178.103 176.300 0.309 0.000 1.033 84 R CA 1.065 57.321 56.100 0.260 0.000 1.000 84 R CB -0.079 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 0.293 4.413 4.120 0.000 0.000 0.248 85 V C 0.694 176.957 176.094 0.280 0.000 1.145 85 V CA 0.324 62.833 62.300 0.348 0.000 1.107 85 V CB 0.371 32.439 31.823 0.407 0.000 0.797 85 V HN -0.008 nan 8.190 nan 0.000 0.467 86 L N 0.994 122.387 121.223 0.285 0.000 2.514 86 L HA 0.439 4.780 4.340 0.000 0.000 0.257 86 L C -2.085 174.854 176.870 0.115 0.000 1.101 86 L CA -1.327 53.647 54.840 0.224 0.000 0.911 86 L CB 2.163 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 -2.372 117.404 119.800 -0.040 0.000 2.247 88 Q HA 0.262 4.603 4.340 0.000 0.000 0.204 88 Q C 1.629 177.538 176.000 -0.151 0.000 0.872 88 Q CA 0.740 56.495 55.803 -0.081 0.000 0.951 88 Q CB -0.045 28.670 28.738 -0.039 0.000 1.099 88 Q HN 0.279 nan 8.270 nan 0.000 0.501 89 G N 0.889 109.571 108.800 -0.196 0.000 2.284 89 G HA2 -0.276 3.684 3.960 0.000 0.000 0.247 89 G HA3 -0.276 3.684 3.960 0.000 0.000 0.247 89 G C 0.453 175.412 174.900 0.100 0.000 1.012 89 G CA 0.810 45.705 45.100 -0.343 0.000 0.618 89 G HN 0.487 nan 8.290 nan 0.000 0.521 90 T N -1.838 112.756 114.554 0.066 0.000 2.853 90 T HA 0.692 5.042 4.350 0.000 0.000 0.311 90 T C 0.896 175.639 174.700 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 2.383 111.229 108.800 0.076 0.000 2.650 91 G HA2 -0.180 3.780 3.960 0.000 0.000 0.264 91 G HA3 -0.180 3.780 3.960 0.000 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 0.315 4.665 4.350 0.000 0.000 0.252 92 E C 0.164 176.814 176.600 0.084 0.000 0.981 92 E CA -0.094 56.342 56.400 0.060 0.000 0.943 92 E CB 0.291 30.019 29.700 0.047 0.000 0.923 92 E HN 0.450 nan 8.360 nan 0.000 0.486 93 V N 5.390 125.358 119.914 0.090 0.000 2.406 93 V HA 0.039 4.159 4.120 0.000 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 1.114 33.006 31.823 0.114 0.000 0.988 93 V HN 0.609 nan 8.190 nan 0.000 0.466 94 N N 4.171 122.956 118.700 0.142 0.000 2.482 94 N HA 0.140 4.880 4.740 0.000 0.000 0.242 94 N C 1.151 176.761 175.510 0.166 0.000 1.100 94 N CA -0.035 53.097 53.050 0.138 0.000 0.946 94 N CB 0.227 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 2.948 123.531 120.500 0.139 0.000 2.152 95 R HA -0.117 4.223 4.340 0.000 0.000 0.232 95 R C 1.440 177.839 176.300 0.164 0.000 1.117 95 R CA 1.456 57.644 56.100 0.147 0.000 0.981 95 R CB -0.063 30.298 30.300 0.102 0.000 0.870 95 R HN 0.623 nan 8.270 nan 0.000 0.451 96 A N 0.065 122.977 122.820 0.152 0.000 1.933 96 A HA -0.081 4.239 4.320 0.000 0.000 0.218 96 A C 2.250 179.972 177.584 0.230 0.000 1.175 96 A CA 1.693 53.829 52.037 0.166 0.000 0.628 96 A CB -0.986 18.101 19.000 0.146 0.000 0.814 96 A HN 0.555 nan 8.150 nan 0.000 0.444 97 G N -0.251 108.702 108.800 0.254 0.000 2.404 97 G HA2 -0.122 3.838 3.960 0.000 0.000 0.215 97 G HA3 -0.122 3.838 3.960 0.000 0.000 0.215 97 G C 1.534 176.666 174.900 0.387 0.000 1.174 97 G CA 0.922 46.217 45.100 0.324 0.000 0.780 97 G HN 0.418 nan 8.290 nan 0.000 0.537 98 L N 0.570 122.037 121.223 0.406 0.000 2.127 98 L HA -0.080 4.260 4.340 0.000 0.000 0.211 98 L C 2.463 179.609 176.870 0.460 0.000 1.089 98 L CA 0.991 56.122 54.840 0.485 0.000 0.757 98 L CB -0.316 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 -0.858 119.723 120.400 0.303 0.000 2.117 99 D HA -0.248 4.392 4.640 0.000 0.000 0.197 99 D C 1.856 178.255 176.300 0.165 0.000 0.987 99 D CA 1.278 55.405 54.000 0.211 0.000 0.829 99 D CB -0.200 40.679 40.800 0.131 0.000 0.961 99 D HN 0.327 nan 8.370 nan 0.000 0.460 100 Y N 0.736 121.016 120.300 -0.033 0.000 2.114 100 Y HA -0.310 4.240 4.550 0.000 0.000 0.284 100 Y C 2.025 177.802 175.900 -0.204 0.000 1.143 100 Y CA 1.539 59.496 58.100 -0.238 0.000 1.135 100 Y CB -0.764 37.448 38.460 -0.413 0.000 0.980 100 Y HN -0.045 nan 8.280 nan 0.000 0.499 101 Y N -0.416 119.855 120.300 -0.049 0.000 2.274 101 Y HA -0.227 4.323 4.550 0.000 0.000 0.290 101 Y C 2.825 178.620 175.900 -0.175 0.000 1.145 101 Y CA 1.716 59.708 58.100 -0.179 0.000 1.203 101 Y CB -0.919 37.580 38.460 0.066 0.000 0.984 101 Y HN 0.317 nan 8.280 nan 0.000 0.533 102 H N -0.527 118.594 119.070 0.084 0.000 2.357 102 H HA -0.083 4.473 4.556 0.000 0.000 0.301 102 H C 2.394 177.701 175.328 -0.035 0.000 1.082 102 H CA 1.525 57.605 56.048 0.053 0.000 1.342 102 H CB 0.003 29.809 29.762 0.074 0.000 1.389 102 H HN 0.269 nan 8.280 nan 0.000 0.511 103 R N 0.520 121.033 120.500 0.022 0.000 2.081 103 R HA -0.125 4.215 4.340 0.000 0.000 0.235 103 R C 2.349 178.560 176.300 -0.149 0.000 1.131 103 R CA 1.013 57.077 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 0.377 121.420 121.223 -0.299 0.000 1.994 104 L HA -0.122 4.218 4.340 0.000 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 -0.566 41.128 42.059 -0.607 0.000 0.892 104 L HN -0.004 nan 8.230 nan 0.000 0.431 105 V N 0.210 120.018 119.914 -0.178 0.000 2.392 105 V HA -0.305 3.815 4.120 0.000 0.000 0.249 105 V C 2.317 178.395 176.094 -0.026 0.000 1.059 105 V CA 1.980 64.238 62.300 -0.069 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 -0.446 119.946 120.400 -0.013 0.000 2.117 106 D HA -0.135 4.505 4.640 0.000 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 0.520 120.690 120.200 -0.049 0.000 2.077 107 E HA -0.090 4.260 4.350 0.000 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 0.000 0.000 0.212 108 L C 2.543 179.411 176.870 -0.004 0.000 1.071 108 L CA 0.855 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 0.106 121.332 121.223 0.004 0.000 2.042 109 L HA -0.199 4.141 4.340 0.000 0.000 0.210 109 L C 2.732 179.605 176.870 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 -1.128 121.691 122.820 -0.002 0.000 2.070 110 A HA -0.138 4.182 4.320 0.000 0.000 0.220 110 A C 1.779 179.359 177.584 -0.007 0.000 1.159 110 A CA 1.494 53.529 52.037 -0.004 0.000 0.656 110 A CB -0.447 18.547 19.000 -0.010 0.000 0.800 110 A HN 0.557 nan 8.150 nan 0.000 0.453 111 N N -0.914 117.780 118.700 -0.011 0.000 2.238 111 N HA 0.197 4.937 4.740 0.000 0.000 0.222 111 N C 0.806 176.313 175.510 -0.005 0.000 1.133 111 N CA 0.699 53.742 53.050 -0.012 0.000 0.854 111 N CB 0.655 39.127 38.487 -0.025 0.000 1.041 111 N HN 0.538 nan 8.380 nan 0.000 0.510 112 G N 1.592 110.395 108.800 0.004 0.000 2.198 112 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 112 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 112 G C -0.040 174.871 174.900 0.019 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 0.292 4.463 4.170 0.000 0.000 0.290 113 I C 0.596 176.752 176.117 0.065 0.000 0.994 113 I CA -0.683 60.645 61.300 0.046 0.000 1.191 113 I CB 1.596 39.620 38.000 0.040 0.000 1.343 113 I HN 0.225 nan 8.210 nan 0.000 0.458 114 E N 8.642 128.882 120.200 0.068 0.000 2.257 114 E HA 0.241 4.592 4.350 0.000 0.000 0.278 114 E C -2.372 174.281 176.600 0.088 0.000 1.049 114 E CA -1.696 54.731 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 0.247 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 -0.015 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 3.865 123.676 119.950 -0.231 0.000 2.443 116 F HA 0.311 4.838 4.527 0.000 0.000 0.369 116 F C -0.343 175.044 175.800 -0.689 0.000 1.090 116 F CA -0.987 56.763 58.000 -0.417 0.000 1.129 116 F CB 0.319 39.117 39.000 -0.337 0.000 1.367 116 F HN 0.262 nan 8.300 nan 0.000 0.465 117 C N 3.671 122.516 119.300 -0.759 0.000 2.514 117 C HA 0.625 5.086 4.460 0.000 0.000 0.392 117 C C 0.318 175.053 174.990 -0.424 0.000 1.294 117 C CA 0.151 58.567 59.018 -1.002 0.000 1.957 117 C CB -0.406 26.552 27.740 -1.302 0.000 2.541 117 C HN 0.827 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 0.000 0.000 0.296 118 T C 1.238 175.949 174.700 0.018 0.000 1.009 118 T CA -0.358 61.718 62.100 -0.040 0.000 0.949 118 T CB 1.065 69.946 68.868 0.021 0.000 0.946 118 T HN 0.632 nan 8.240 nan 0.000 0.453 119 L N 1.927 123.213 121.223 0.106 0.000 1.994 119 L HA 0.014 4.354 4.340 0.000 0.000 0.208 119 L C 0.455 177.539 176.870 0.356 0.000 1.071 119 L CA 1.381 56.285 54.840 0.107 0.000 0.745 119 L CB -0.109 41.916 42.059 -0.056 0.000 0.892 119 L HN 0.585 nan 8.230 nan 0.000 0.431 120 Y N -0.980 119.425 120.300 0.175 0.000 2.326 120 Y HA 0.293 4.843 4.550 0.000 0.000 0.331 120 Y C -0.380 175.675 175.900 0.257 0.000 0.962 120 Y CA -0.902 57.374 58.100 0.294 0.000 1.167 120 Y CB 0.867 39.450 38.460 0.205 0.000 1.148 120 Y HN 0.011 nan 8.280 nan 0.000 0.463 121 H N 6.534 125.427 119.070 -0.294 0.000 2.471 121 H HA 0.198 4.754 4.556 0.000 0.000 0.234 121 H C -0.810 174.190 175.328 -0.546 0.000 1.388 121 H CA -0.341 55.442 56.048 -0.441 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 -0.227 120.691 121.300 -0.637 0.000 1.635 122 W HA -0.261 4.399 4.660 0.000 0.000 0.241 122 W C -0.052 176.470 176.519 0.006 0.000 0.979 122 W CA 0.999 58.180 57.345 -0.273 0.000 0.421 122 W CB -2.261 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 1.166 121.634 120.400 0.114 0.000 2.934 123 D HA 0.379 5.019 4.640 0.000 0.000 0.237 123 D C 0.358 176.852 176.300 0.322 0.000 1.158 123 D CA -0.238 53.929 54.000 0.280 0.000 0.971 123 D CB -0.553 40.407 40.800 0.267 0.000 1.123 123 D HN 0.065 nan 8.370 nan 0.000 0.467 124 L N 0.640 122.135 121.223 0.455 0.000 2.499 124 L HA 0.266 4.606 4.340 0.000 0.000 0.273 124 L C -2.390 174.454 176.870 -0.044 0.000 1.195 124 L CA -1.528 53.517 54.840 0.342 0.000 0.882 124 L CB 0.303 42.577 42.059 0.358 0.000 1.133 124 L HN -0.002 nan 8.230 nan 0.000 0.483 125 P HA 0.009 nan 4.420 nan 0.000 0.264 125 P C -0.242 176.912 177.300 -0.242 0.000 1.193 125 P CA 0.049 62.949 63.100 -0.335 0.000 0.763 125 P CB 0.711 32.049 31.700 -0.604 0.000 0.810 126 Q N 4.940 124.661 119.800 -0.132 0.000 2.197 126 Q HA -0.229 4.111 4.340 0.000 0.000 0.207 126 Q C 1.912 177.839 176.000 -0.122 0.000 0.984 126 Q CA 2.406 58.150 55.803 -0.097 0.000 0.869 126 Q CB -1.094 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 -0.032 122.703 122.820 -0.141 0.000 1.908 127 A HA -0.168 4.153 4.320 0.000 0.000 0.218 127 A C 2.068 179.551 177.584 -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 4.187 4.340 0.000 0.000 0.208 128 L C 2.767 179.495 176.870 -0.238 0.000 1.095 128 L CA 1.391 56.057 54.840 -0.289 0.000 0.770 128 L CB -0.429 41.346 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 0.000 0.000 0.202 129 Q C 1.639 177.578 176.000 -0.101 0.000 0.970 129 Q CA 1.609 57.326 55.803 -0.143 0.000 0.855 129 Q CB -0.116 28.557 28.738 -0.108 0.000 0.911 129 Q HN 0.376 nan 8.270 nan 0.000 0.438 130 D N -0.035 120.308 120.400 -0.095 0.000 2.263 130 D HA -0.138 4.503 4.640 0.000 0.000 0.208 130 D C 0.902 177.162 176.300 -0.066 0.000 0.971 130 D CA 0.898 54.857 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 -0.799 118.949 119.800 -0.087 0.000 2.320 131 Q HA 0.298 4.639 4.340 0.000 0.000 0.201 131 Q C 0.986 176.943 176.000 -0.073 0.000 0.910 131 Q CA 0.309 56.066 55.803 -0.078 0.000 0.946 131 Q CB 1.000 29.682 28.738 -0.092 0.000 1.062 131 Q HN 0.287 nan 8.270 nan 0.000 0.503 132 G N -0.643 108.114 108.800 -0.071 0.000 2.231 132 G HA2 -0.173 3.787 3.960 0.000 0.000 0.206 132 G HA3 -0.173 3.787 3.960 0.000 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 -0.429 108.295 108.800 -0.126 0.000 2.564 133 G HA2 -0.297 3.664 3.960 0.000 0.000 0.273 133 G HA3 -0.297 3.664 3.960 0.000 0.000 0.273 133 G C 0.769 175.563 174.900 -0.177 0.000 1.242 133 G CA 0.834 45.818 45.100 -0.193 0.000 0.951 133 G HN 1.064 nan 8.290 nan 0.000 0.564 134 W N 1.578 122.875 121.300 -0.005 0.000 2.848 134 W HA 0.270 4.930 4.660 0.000 0.000 0.241 134 W C 2.487 179.088 176.519 0.137 0.000 1.289 134 W CA 0.556 57.919 57.345 0.031 0.000 1.396 134 W CB -0.159 29.278 29.460 -0.038 0.000 1.138 134 W HN 0.728 nan 8.180 nan 0.000 0.677 135 G N -0.896 108.050 108.800 0.244 0.000 2.623 135 G HA2 -0.082 3.878 3.960 0.000 0.000 0.214 135 G HA3 -0.082 3.878 3.960 0.000 0.000 0.214 135 G C 0.537 175.595 174.900 0.264 0.000 1.138 135 G CA 0.237 45.475 45.100 0.229 0.000 0.794 135 G HN 0.067 nan 8.290 nan 0.000 0.535 136 S N -0.758 115.003 115.700 0.103 0.000 2.525 136 S HA 0.404 4.875 4.470 0.000 0.000 0.290 136 S C 1.312 175.776 174.600 -0.226 0.000 1.152 136 S CA -0.713 57.464 58.200 -0.040 0.000 1.072 136 S CB 1.320 64.486 63.200 -0.058 0.000 1.027 136 S HN 0.288 nan 8.310 nan 0.000 0.500 137 R N 3.028 123.325 120.500 -0.338 0.000 2.237 137 R HA 0.058 4.398 4.340 0.000 0.000 0.219 137 R C 1.577 177.781 176.300 -0.161 0.000 1.080 137 R CA 0.968 56.841 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 0.284 120.783 120.570 -0.120 0.000 2.286 138 I HA -0.258 3.912 4.170 0.000 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 37.533 38.000 -0.074 0.000 1.065 138 I HN 0.127 nan 8.210 nan 0.000 0.418 139 T N 1.221 115.689 114.554 -0.143 0.000 2.881 139 T HA -0.068 4.282 4.350 0.000 0.000 0.270 139 T C 1.872 176.552 174.700 -0.034 0.000 1.068 139 T CA 1.085 63.050 62.100 -0.227 0.000 1.131 139 T CB -0.228 68.289 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 4.000 4.170 0.000 0.000 0.245 140 I C 2.232 178.486 176.117 0.228 0.000 1.100 140 I CA 1.134 62.570 61.300 0.226 0.000 1.374 140 I CB -0.405 37.672 38.000 0.130 0.000 1.057 140 I HN 0.139 nan 8.210 nan 0.000 0.413 141 D N 1.386 121.862 120.400 0.127 0.000 2.097 141 D HA -0.135 4.505 4.640 0.000 0.000 0.197 141 D C 2.314 178.709 176.300 0.158 0.000 0.984 141 D CA 1.606 55.673 54.000 0.112 0.000 0.826 141 D CB -0.305 40.531 40.800 0.059 0.000 0.973 141 D HN 0.327 nan 8.370 nan 0.000 0.460 142 A N 0.554 123.488 122.820 0.190 0.000 1.908 142 A HA -0.204 4.116 4.320 0.000 0.000 0.218 142 A C 2.122 179.989 177.584 0.471 0.000 1.181 142 A CA 1.194 53.419 52.037 0.314 0.000 0.627 142 A CB -1.052 18.111 19.000 0.271 0.000 0.818 142 A HN 0.251 nan 8.150 nan 0.000 0.445 143 F N 0.703 120.848 119.950 0.325 0.000 2.186 143 F HA 0.023 4.550 4.527 0.000 0.000 0.299 143 F C 2.486 178.282 175.800 -0.006 0.000 1.090 143 F CA 0.976 59.037 58.000 0.102 0.000 1.307 143 F CB -0.299 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 -0.190 122.702 122.820 0.119 0.000 1.933 144 A HA -0.232 4.088 4.320 0.000 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 -1.577 118.590 120.200 -0.054 0.000 2.072 145 E HA -0.229 4.121 4.350 0.000 0.000 0.191 145 E C 1.878 178.400 176.600 -0.130 0.000 0.985 145 E CA 1.373 57.745 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 1.043 121.126 120.300 -0.361 0.000 2.145 146 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 146 Y C 2.017 177.450 175.900 -0.778 0.000 1.145 146 Y CA 1.671 59.414 58.100 -0.595 0.000 1.148 146 Y CB -0.907 36.864 38.460 -1.149 0.000 0.981 146 Y HN 0.115 nan 8.280 nan 0.000 0.507 147 A N 0.315 122.396 122.820 -1.231 0.000 1.883 147 A HA -0.265 4.056 4.320 0.000 0.000 0.217 147 A C 2.306 179.055 177.584 -1.391 0.000 1.186 147 A CA 1.972 53.069 52.037 -1.567 0.000 0.624 147 A CB -1.097 17.103 19.000 -1.335 0.000 0.822 147 A HN 0.655 nan 8.150 nan 0.000 0.444 148 E N -0.633 119.129 120.200 -0.729 0.000 2.085 148 E HA -0.226 4.124 4.350 0.000 0.000 0.194 148 E C 1.910 178.329 176.600 -0.302 0.000 0.994 148 E CA 1.439 57.618 56.400 -0.367 0.000 0.801 148 E CB -0.224 29.371 29.700 -0.174 0.000 0.743 148 E HN 0.469 nan 8.360 nan 0.000 0.453 149 L N 0.516 121.557 121.223 -0.304 0.000 1.989 149 L HA -0.212 4.128 4.340 0.000 0.000 0.211 149 L C 2.208 178.975 176.870 -0.172 0.000 1.071 149 L CA 1.867 56.611 54.840 -0.161 0.000 0.749 149 L CB -0.454 41.559 42.059 -0.076 0.000 0.890 149 L HN 0.221 nan 8.230 nan 0.000 0.431 150 M N -1.216 118.159 119.600 -0.375 0.000 2.159 150 M HA -0.156 4.324 4.480 0.000 0.000 0.263 150 M C 2.338 178.563 176.300 -0.125 0.000 1.063 150 M CA 1.407 56.557 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 1.140 120.824 119.950 -0.444 0.000 2.171 151 F HA -0.135 4.392 4.527 0.000 0.000 0.300 151 F C 2.333 178.005 175.800 -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 0.045 0.000 2.116 152 K HA -0.098 4.222 4.320 0.000 0.000 0.203 152 K C 1.992 178.654 176.600 0.103 0.000 1.052 152 K CA 0.895 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 0.897 121.177 120.200 0.134 0.000 2.008 153 E HA -0.082 4.269 4.350 0.000 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 0.007 29.864 29.700 0.261 0.000 0.766 153 E HN 0.235 nan 8.360 nan 0.000 0.450 154 L N 0.108 121.461 121.223 0.217 0.000 2.607 154 L HA 0.211 4.551 4.340 0.000 0.000 0.228 154 L C 2.139 179.248 176.870 0.398 0.000 1.123 154 L CA 0.203 55.176 54.840 0.223 0.000 0.890 154 L CB -0.052 42.113 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 3.734 3.960 0.000 0.000 0.221 155 G HA3 -0.226 3.734 3.960 0.000 0.000 0.221 155 G C 1.507 176.537 174.900 0.217 0.000 1.115 155 G CA 0.840 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 -0.041 108.855 108.800 0.159 0.000 2.623 156 G HA2 0.048 4.009 3.960 0.000 0.000 0.214 156 G HA3 0.048 4.009 3.960 0.000 0.000 0.214 156 G C 1.699 176.662 174.900 0.104 0.000 1.138 156 G CA 0.691 45.852 45.100 0.102 0.000 0.794 156 G HN 0.508 nan 8.290 nan 0.000 0.535 157 K N -0.737 119.740 120.400 0.128 0.000 2.350 157 K HA 0.319 4.640 4.320 0.000 0.000 0.196 157 K C 0.275 176.909 176.600 0.056 0.000 1.084 157 K CA 0.010 56.349 56.287 0.087 0.000 0.967 157 K CB 0.784 33.335 32.500 0.086 0.000 0.950 157 K HN 0.194 nan 8.250 nan 0.000 0.512 158 I N 2.354 122.972 120.570 0.080 0.000 2.336 158 I HA 0.134 4.304 4.170 0.000 0.000 0.292 158 I C 0.404 176.558 176.117 0.063 0.000 0.991 158 I CA -0.383 60.865 61.300 -0.086 0.000 1.227 158 I CB 1.289 39.008 38.000 -0.468 0.000 1.366 158 I HN -0.094 nan 8.210 nan 0.000 0.466 159 K N 5.308 125.666 120.400 -0.070 0.000 2.438 159 K HA 0.266 4.587 4.320 0.000 0.000 0.205 159 K C -0.346 176.197 176.600 -0.096 0.000 1.033 159 K CA 0.026 56.346 56.287 0.054 0.000 1.089 159 K CB 0.693 33.206 32.500 0.022 0.000 0.857 159 K HN 0.530 nan 8.250 nan 0.000 0.522 160 Q N 0.053 119.582 119.800 -0.451 0.000 2.337 160 Q HA 0.251 4.591 4.340 0.000 0.000 0.264 160 Q C -1.248 174.294 176.000 -0.763 0.000 1.007 160 Q CA -0.210 55.106 55.803 -0.811 0.000 0.727 160 Q CB 1.306 29.064 28.738 -1.634 0.000 1.256 160 Q HN 0.026 nan 8.270 nan 0.000 0.467 161 W N 3.104 124.267 121.300 -0.229 0.000 2.736 161 W HA 0.641 5.301 4.660 0.000 0.000 0.335 161 W C -0.129 176.460 176.519 0.117 0.000 1.059 161 W CA -0.405 56.900 57.345 -0.067 0.000 1.226 161 W CB 1.448 30.850 29.460 -0.098 0.000 1.416 161 W HN 0.371 nan 8.180 nan 0.000 0.505 162 I N 2.770 123.573 120.570 0.388 0.000 2.447 162 I HA 0.154 4.324 4.170 0.000 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 0.325 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 3.247 117.929 114.554 0.214 0.000 2.643 163 T HA 0.061 4.411 4.350 0.000 0.000 0.256 163 T C 0.352 174.973 174.700 -0.131 0.000 1.061 163 T CA 1.132 63.319 62.100 0.145 0.000 1.163 163 T CB -0.099 68.996 68.868 0.379 0.000 0.865 163 T HN 0.215 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 0.575 5.102 4.527 0.000 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 1.687 120.498 118.700 0.185 0.000 2.424 165 N HA 0.274 5.014 4.740 0.000 0.000 0.271 165 N C -1.237 174.329 175.510 0.095 0.000 0.985 165 N CA -0.242 52.801 53.050 -0.012 0.000 0.921 165 N CB 0.550 38.828 38.487 -0.348 0.000 1.149 165 N HN 0.658 nan 8.380 nan 0.000 0.492 166 E N 1.601 121.844 120.200 0.071 0.000 2.291 166 E HA -0.175 4.176 4.350 0.000 0.000 0.181 166 E C -1.937 174.678 176.600 0.025 0.000 1.480 166 E CA -0.181 56.287 56.400 0.114 0.000 0.674 166 E CB -0.683 29.184 29.700 0.277 0.000 1.108 166 E HN 0.645 nan 8.360 nan 0.000 0.357 167 P HA -0.208 nan 4.420 nan 0.000 0.216 167 P C 1.159 178.208 177.300 -0.417 0.000 1.150 167 P CA 1.324 64.091 63.100 -0.555 0.000 0.843 167 P CB -0.015 30.899 31.700 -1.311 0.000 0.787 168 W N -0.440 120.646 121.300 -0.357 0.000 2.358 168 W HA -0.228 4.432 4.660 0.000 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 28.396 29.460 -0.165 0.000 1.138 168 W HN -0.065 nan 8.180 nan 0.000 0.515 169 C N 1.001 120.200 119.300 -0.168 0.000 2.432 169 C HA -0.232 4.228 4.460 0.000 0.000 0.277 169 C C 2.878 177.347 174.990 -0.869 0.000 1.249 169 C CA 1.776 60.461 59.018 -0.556 0.000 1.725 169 C CB -1.486 25.911 27.740 -0.571 0.000 2.028 169 C HN 0.574 nan 8.230 nan 0.000 0.477 170 M N 0.399 119.498 119.600 -0.834 0.000 2.394 170 M HA 0.091 4.572 4.480 0.000 0.000 0.264 170 M C 1.824 177.816 176.300 -0.514 0.000 1.073 170 M CA 2.027 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 0.618 123.100 122.820 -0.563 0.000 1.941 171 A HA 0.259 4.580 4.320 0.000 0.000 0.214 171 A C 1.619 178.750 177.584 -0.755 0.000 1.368 171 A CA 0.338 52.014 52.037 -0.602 0.000 0.651 171 A CB -0.844 17.829 19.000 -0.544 0.000 1.064 171 A HN 0.422 nan 8.150 nan 0.000 0.492 172 F N -0.402 119.009 119.950 -0.897 0.000 2.128 172 F HA -0.012 4.516 4.527 0.000 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 -0.711 119.858 121.223 -1.089 0.000 2.191 173 L HA -0.130 4.210 4.340 0.000 0.000 0.212 173 L C 2.086 178.650 176.870 -0.510 0.000 1.103 173 L CA 1.598 55.983 54.840 -0.758 0.000 0.769 173 L CB -0.746 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 -0.697 114.700 115.700 -0.506 0.000 2.427 174 S HA 0.085 4.555 4.470 0.000 0.000 0.224 174 S C 1.476 175.899 174.600 -0.294 0.000 1.047 174 S CA 0.734 58.701 58.200 -0.387 0.000 0.953 174 S CB -0.106 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 0.000 0.000 0.195 175 N C 0.682 176.132 175.510 -0.100 0.000 1.123 175 N CA 0.262 53.191 53.050 -0.201 0.000 0.874 175 N CB 0.466 38.815 38.487 -0.230 0.000 0.995 175 N HN 0.371 nan 8.380 nan 0.000 0.498 176 Y N 0.966 121.113 120.300 -0.256 0.000 2.594 176 Y HA 0.327 4.878 4.550 0.000 0.000 0.283 176 Y C 1.650 177.509 175.900 -0.068 0.000 1.140 176 Y CA 0.407 58.425 58.100 -0.136 0.000 1.261 176 Y CB -0.188 38.250 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 0.000 0.000 0.220 177 L C 1.643 178.409 176.870 -0.173 0.000 1.106 177 L CA 0.703 55.349 54.840 -0.324 0.000 0.851 177 L CB -0.407 41.503 42.059 -0.248 0.000 0.994 177 L HN 0.431 nan 8.230 nan 0.000 0.462 178 G N 0.367 109.080 108.800 -0.145 0.000 2.203 178 G HA2 -0.263 3.697 3.960 0.000 0.000 0.263 178 G HA3 -0.263 3.697 3.960 0.000 0.000 0.263 178 G C 0.726 175.631 174.900 0.008 0.000 1.012 178 G CA 0.528 45.587 45.100 -0.068 0.000 0.749 178 G HN 0.198 nan 8.290 nan 0.000 0.512 179 V N -0.926 118.965 119.914 -0.039 0.000 2.725 179 V HA 0.153 4.273 4.120 0.000 0.000 0.247 179 V C 1.302 177.519 176.094 0.204 0.000 1.058 179 V CA 1.485 63.841 62.300 0.092 0.000 1.080 179 V CB -0.193 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 -1.150 117.738 119.070 -0.303 0.000 2.710 180 H HA 0.664 5.221 4.556 0.000 0.000 0.361 180 H C 0.153 174.729 175.328 -1.253 0.000 1.175 180 H CA -0.628 55.028 56.048 -0.653 0.000 1.206 180 H CB 1.711 31.254 29.762 -0.365 0.000 1.750 180 H HN 0.341 nan 8.280 nan 0.000 0.553 181 A N 2.183 123.799 122.820 -2.007 0.000 2.531 181 A HA 0.044 4.364 4.320 0.000 0.000 0.236 181 A C -1.694 175.466 177.584 -0.706 0.000 1.062 181 A CA -0.873 50.196 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 0.565 nan 8.150 nan 0.000 0.501 182 P HA 0.079 nan 4.420 nan 0.000 0.223 182 P C 0.769 177.966 177.300 -0.171 0.000 1.151 182 P CA 1.560 64.497 63.100 -0.272 0.000 0.787 182 P CB 0.198 31.821 31.700 -0.129 0.000 0.788 183 G N -1.290 107.376 108.800 -0.223 0.000 2.288 183 G HA2 -0.152 3.808 3.960 0.000 0.000 0.205 183 G HA3 -0.152 3.808 3.960 0.000 0.000 0.205 183 G C -0.268 174.623 174.900 -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 0.144 118.802 118.700 -0.071 0.000 2.482 184 N HA 0.576 5.316 4.740 0.000 0.000 0.279 184 N C 0.081 175.564 175.510 -0.044 0.000 1.182 184 N CA -0.177 52.845 53.050 -0.047 0.000 0.969 184 N CB 1.050 39.504 38.487 -0.056 0.000 1.201 184 N HN 0.298 nan 8.380 nan 0.000 0.523 185 K N 0.985 121.378 120.400 -0.012 0.000 2.687 185 K HA 0.224 4.544 4.320 0.000 0.000 0.197 185 K C -1.454 175.192 176.600 0.076 0.000 1.049 185 K CA -0.430 55.865 56.287 0.014 0.000 1.030 185 K CB 0.638 33.132 32.500 -0.010 0.000 1.261 185 K HN 0.391 nan 8.250 nan 0.000 0.565 186 D N 2.666 123.128 120.400 0.105 0.000 2.613 186 D HA 0.104 4.744 4.640 0.000 0.000 0.230 186 D C 0.449 176.745 176.300 -0.006 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 0.238 nan 8.370 nan 0.000 0.589 187 L N 2.730 123.891 121.223 -0.103 0.000 2.012 187 L HA -0.206 4.134 4.340 0.000 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 -1.014 0.000 0.891 187 L HN 0.474 nan 8.230 nan 0.000 0.431 188 Q N -0.167 119.457 119.800 -0.294 0.000 2.096 188 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 188 Q C 1.959 177.842 176.000 -0.194 0.000 0.982 188 Q CA 1.920 57.651 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 0.087 121.212 121.223 -0.163 0.000 2.046 189 L HA -0.033 4.307 4.340 0.000 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 -1.215 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 -0.363 122.195 122.820 -0.436 0.000 1.933 190 A HA -0.167 4.153 4.320 0.000 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 -1.050 0.000 0.814 190 A HN 0.535 nan 8.150 nan 0.000 0.444 191 I N -0.351 119.803 120.570 -0.693 0.000 2.439 191 I HA -0.176 3.995 4.170 0.000 0.000 0.251 191 I C 1.679 177.635 176.117 -0.268 0.000 1.139 191 I CA 1.090 62.107 61.300 -0.471 0.000 1.438 191 I CB -0.418 37.306 38.000 -0.460 0.000 1.085 191 I HN 0.224 nan 8.210 nan 0.000 0.427 192 D N 0.765 120.989 120.400 -0.293 0.000 2.097 192 D HA -0.128 4.512 4.640 0.000 0.000 0.197 192 D C 2.401 178.439 176.300 -0.437 0.000 0.984 192 D CA 1.144 54.938 54.000 -0.343 0.000 0.826 192 D CB -0.375 40.282 40.800 -0.238 0.000 0.973 192 D HN 0.096 nan 8.370 nan 0.000 0.460 193 V N 1.013 120.758 119.914 -0.281 0.000 2.332 193 V HA -0.239 3.881 4.120 0.000 0.000 0.248 193 V C 2.491 178.439 176.094 -0.243 0.000 1.055 193 V CA 1.784 63.970 62.300 -0.189 0.000 1.038 193 V CB -0.600 31.089 31.823 -0.224 0.000 0.651 193 V HN 0.138 nan 8.190 nan 0.000 0.450 194 S N -1.075 114.509 115.700 -0.192 0.000 2.370 194 S HA -0.274 4.196 4.470 0.000 0.000 0.226 194 S C 1.957 176.635 174.600 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 0.851 119.908 119.070 -0.022 0.000 2.333 195 H HA -0.003 4.553 4.556 0.000 0.000 0.302 195 H C 1.899 177.251 175.328 0.040 0.000 1.075 195 H CA 1.948 58.018 56.048 0.036 0.000 1.348 195 H CB -0.462 29.296 29.762 -0.007 0.000 1.393 195 H HN 0.605 nan 8.280 nan 0.000 0.509 196 H N -0.690 118.350 119.070 -0.051 0.000 2.387 196 H HA -0.079 4.477 4.556 0.000 0.000 0.299 196 H C 2.187 177.428 175.328 -0.145 0.000 1.090 196 H CA 1.039 57.056 56.048 -0.050 0.000 1.332 196 H CB 0.092 29.955 29.762 0.167 0.000 1.386 196 H HN 0.403 nan 8.280 nan 0.000 0.516 197 L N -0.562 120.443 121.223 -0.364 0.000 2.141 197 L HA -0.054 4.286 4.340 0.000 0.000 0.209 197 L C 1.936 178.363 176.870 -0.739 0.000 1.094 197 L CA 1.417 55.609 54.840 -1.080 0.000 0.763 197 L CB -0.748 40.277 42.059 -1.724 0.000 0.908 197 L HN 0.151 nan 8.230 nan 0.000 0.437 198 L N -0.561 120.441 121.223 -0.369 0.000 2.093 198 L HA -0.118 4.222 4.340 0.000 0.000 0.208 198 L C 2.580 179.422 176.870 -0.046 0.000 1.085 198 L CA 0.777 55.521 54.840 -0.160 0.000 0.755 198 L CB -0.415 41.583 42.059 -0.101 0.000 0.904 198 L HN 0.181 nan 8.230 nan 0.000 0.435 199 V N -0.091 119.753 119.914 -0.116 0.000 2.358 199 V HA -0.258 3.862 4.120 0.000 0.000 0.246 199 V C 2.728 178.870 176.094 0.080 0.000 1.047 199 V CA 1.713 63.985 62.300 -0.047 0.000 1.035 199 V CB -0.858 30.908 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 0.136 0.000 1.940 200 A HA -0.311 4.009 4.320 0.000 0.000 0.219 200 A C 2.109 179.935 177.584 0.402 0.000 1.176 200 A CA 2.400 54.630 52.037 0.323 0.000 0.631 200 A CB -0.836 18.398 19.000 0.390 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 4.571 4.556 0.000 0.000 0.300 201 H C 2.132 177.564 175.328 0.173 0.000 1.082 201 H CA 2.136 58.364 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 0.378 109.146 108.800 -0.053 0.000 2.440 202 G HA2 -0.288 3.673 3.960 0.000 0.000 0.218 202 G HA3 -0.288 3.673 3.960 0.000 0.000 0.218 202 G C 1.771 176.625 174.900 -0.077 0.000 1.154 202 G CA 0.807 45.828 45.100 -0.133 0.000 0.767 202 G HN 0.407 nan 8.290 nan 0.000 0.552 203 R N 0.421 120.938 120.500 0.028 0.000 2.096 203 R HA 0.053 4.393 4.340 0.000 0.000 0.235 203 R C 3.010 179.349 176.300 0.065 0.000 1.127 203 R CA 1.053 57.187 56.100 0.056 0.000 0.968 203 R CB -0.329 30.033 30.300 0.103 0.000 0.861 203 R HN 0.363 nan 8.270 nan 0.000 0.440 204 A N 0.669 123.556 122.820 0.110 0.000 1.930 204 A HA -0.092 4.229 4.320 0.000 0.000 0.217 204 A C 2.327 179.999 177.584 0.147 0.000 1.175 204 A CA 1.206 53.328 52.037 0.141 0.000 0.627 204 A CB -0.386 18.750 19.000 0.227 0.000 0.815 204 A HN 0.103 nan 8.150 nan 0.000 0.443 205 V N -0.257 119.621 119.914 -0.060 0.000 2.358 205 V HA -0.219 3.901 4.120 0.000 0.000 0.246 205 V C 2.725 178.807 176.094 -0.021 0.000 1.047 205 V CA 2.440 64.666 62.300 -0.123 0.000 1.035 205 V CB -1.349 30.297 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 -0.164 4.186 4.350 0.000 0.000 0.267 206 T C 1.911 176.615 174.700 0.007 0.000 1.036 206 T CA 1.643 63.734 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 -0.196 121.058 121.223 0.051 0.000 2.042 207 L HA -0.064 4.276 4.340 0.000 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 -0.581 41.563 42.059 0.141 0.000 0.893 207 L HN 0.202 nan 8.230 nan 0.000 0.432 208 F N 0.749 120.565 119.950 -0.223 0.000 2.126 208 F HA -0.244 4.283 4.527 0.000 0.000 0.299 208 F C 2.713 178.286 175.800 -0.379 0.000 1.096 208 F CA 1.480 59.098 58.000 -0.636 0.000 1.255 208 F CB -0.095 38.436 39.000 -0.783 0.000 0.997 208 F HN -0.064 nan 8.300 nan 0.000 0.479 209 R N 0.704 121.156 120.500 -0.080 0.000 2.062 209 R HA -0.101 4.240 4.340 0.000 0.000 0.229 209 R C 2.107 178.312 176.300 -0.158 0.000 1.128 209 R CA 1.683 57.718 56.100 -0.107 0.000 0.960 209 R CB -1.187 29.095 30.300 -0.031 0.000 0.855 209 R HN 0.445 nan 8.270 nan 0.000 0.432 210 E N 0.912 121.040 120.200 -0.120 0.000 2.110 210 E HA -0.102 4.248 4.350 0.000 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 -0.030 121.077 121.223 -0.194 0.000 2.551 211 L HA 0.009 4.349 4.340 0.000 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 -0.552 41.359 42.059 -0.246 0.000 0.959 211 L HN 0.317 nan 8.230 nan 0.000 0.451 212 G N 1.520 110.148 108.800 -0.287 0.000 2.180 212 G HA2 -0.324 3.636 3.960 0.000 0.000 0.263 212 G HA3 -0.324 3.636 3.960 0.000 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 0.551 120.803 120.570 -0.531 0.000 2.587 213 I HA 0.484 4.654 4.170 0.000 0.000 0.284 213 I C 0.908 176.697 176.117 -0.547 0.000 1.134 213 I CA -0.164 60.810 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 4.589 120.148 115.700 -0.234 0.000 2.579 214 S HA 0.730 5.200 4.470 0.000 0.000 0.275 214 S C 0.433 175.064 174.600 0.051 0.000 1.345 214 S CA 0.140 58.288 58.200 -0.086 0.000 1.031 214 S CB 1.164 64.345 63.200 -0.031 0.000 0.892 214 S HN 1.550 nan 8.310 nan 0.000 0.529 215 G N 1.343 110.245 108.800 0.170 0.000 2.293 215 G HA2 0.231 4.191 3.960 0.000 0.000 0.282 215 G HA3 0.231 4.191 3.960 0.000 0.000 0.282 215 G C -1.878 173.226 174.900 0.340 0.000 1.299 215 G CA -0.923 44.346 45.100 0.281 0.000 1.018 215 G HN 0.793 nan 8.290 nan 0.000 0.478 216 E N -0.998 119.355 120.200 0.255 0.000 2.277 216 E HA 0.749 5.099 4.350 0.000 0.000 0.266 216 E C -0.864 175.740 176.600 0.008 0.000 0.901 216 E CA -0.800 55.711 56.400 0.185 0.000 0.782 216 E CB 3.050 32.934 29.700 0.306 0.000 1.228 216 E HN 0.645 nan 8.360 nan 0.000 0.424 217 I N 0.723 121.186 120.570 -0.179 0.000 2.692 217 I HA 0.676 4.846 4.170 0.000 0.000 0.293 217 I C -0.843 174.936 176.117 -0.564 0.000 1.200 217 I CA -0.200 60.860 61.300 -0.401 0.000 1.036 217 I CB 1.678 39.088 38.000 -0.983 0.000 1.258 217 I HN 0.692 nan 8.210 nan 0.000 0.421 218 G N 6.340 114.715 108.800 -0.708 0.000 2.731 218 G HA2 0.575 4.535 3.960 0.000 0.000 0.309 218 G HA3 0.575 4.535 3.960 0.000 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 -0.460 119.978 120.570 -0.219 0.000 2.730 219 I HA 0.704 4.875 4.170 0.000 0.000 0.298 219 I C -0.663 175.466 176.117 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 7.736 130.595 122.820 0.065 0.000 2.644 220 A HA 0.698 5.018 4.320 0.000 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 -0.043 19.017 19.000 0.100 0.000 1.128 220 A HN 0.362 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 -0.444 62.681 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 0.100 118.847 118.700 0.079 0.000 2.920 222 N HA 0.032 4.773 4.740 0.000 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 4.307 4.350 0.000 0.000 0.258 223 T C 0.300 175.089 174.700 0.148 0.000 1.022 223 T CA 0.487 62.671 62.100 0.141 0.000 1.266 223 T CB -0.354 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 3.978 119.687 115.700 0.014 0.000 2.533 224 S HA 0.123 4.594 4.470 0.000 0.000 0.282 224 S C -0.127 174.578 174.600 0.175 0.000 1.304 224 S CA -0.699 57.504 58.200 0.004 0.000 1.063 224 S CB 0.504 63.580 63.200 -0.206 0.000 0.881 224 S HN 0.674 nan 8.310 nan 0.000 0.493 225 W N 1.953 123.260 121.300 0.012 0.000 2.570 225 W HA 0.606 5.266 4.660 0.000 0.000 0.337 225 W C -0.557 175.942 176.519 -0.033 0.000 1.067 225 W CA -0.935 56.422 57.345 0.021 0.000 1.229 225 W CB 1.552 31.112 29.460 0.167 0.000 1.355 225 W HN 0.636 nan 8.180 nan 0.000 0.555 226 A N 4.017 126.369 122.820 -0.780 0.000 2.455 226 A HA 0.615 4.936 4.320 0.000 0.000 0.300 226 A C -1.810 175.363 177.584 -0.686 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 3.024 122.711 119.914 -0.378 0.000 2.427 227 V HA 0.403 4.523 4.120 0.000 0.000 0.286 227 V C -2.369 173.638 176.094 -0.146 0.000 1.034 227 V CA -1.841 60.327 62.300 -0.221 0.000 0.893 227 V CB 1.608 33.360 31.823 -0.117 0.000 0.982 227 V HN 0.763 nan 8.190 nan 0.000 0.452 228 P HA 0.044 nan 4.420 nan 0.000 0.266 228 P C -0.056 177.267 177.300 0.040 0.000 1.215 228 P CA 0.148 63.218 63.100 -0.050 0.000 0.763 228 P CB 0.297 31.961 31.700 -0.059 0.000 0.806 229 Y N 5.890 126.143 120.300 -0.078 0.000 2.114 229 Y HA -0.105 4.446 4.550 0.000 0.000 0.284 229 Y C 0.793 176.674 175.900 -0.032 0.000 1.143 229 Y CA 1.653 59.722 58.100 -0.051 0.000 1.135 229 Y CB 0.186 38.617 38.460 -0.049 0.000 0.980 229 Y HN 0.233 nan 8.280 nan 0.000 0.499 230 R N 0.027 120.525 120.500 -0.003 0.000 2.778 230 R HA 0.351 4.691 4.340 0.000 0.000 0.277 230 R C -0.078 176.195 176.300 -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 0.000 0.000 0.185 231 R C -1.030 175.248 176.300 -0.036 0.000 1.837 231 R CA 0.414 56.490 56.100 -0.039 0.000 1.520 231 R CB -0.467 29.812 30.300 -0.034 0.000 1.403 231 R HN 0.542 nan 8.270 nan 0.000 0.831 232 T N 0.733 115.266 114.554 -0.034 0.000 2.887 232 T HA 0.153 4.504 4.350 0.000 0.000 0.288 232 T C 0.893 175.559 174.700 -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 0.000 0.000 0.209 233 K C 2.100 178.617 176.600 -0.138 0.000 1.048 233 K CA 2.028 58.256 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 -0.057 120.053 120.200 -0.150 0.000 2.153 234 E HA -0.218 4.132 4.350 0.000 0.000 0.194 234 E C 1.194 177.707 176.600 -0.145 0.000 0.988 234 E CA 1.588 57.841 56.400 -0.246 0.000 0.811 234 E CB -0.153 29.371 29.700 -0.292 0.000 0.746 234 E HN 0.280 nan 8.360 nan 0.000 0.466 235 D N 0.602 120.966 120.400 -0.059 0.000 2.137 235 D HA -0.030 4.610 4.640 0.000 0.000 0.202 235 D C 2.045 178.280 176.300 -0.110 0.000 0.970 235 D CA 1.173 55.153 54.000 -0.033 0.000 0.837 235 D CB -0.095 40.711 40.800 0.010 0.000 0.981 235 D HN 0.238 nan 8.370 nan 0.000 0.475 236 M N 0.184 119.708 119.600 -0.127 0.000 2.159 236 M HA -0.103 4.378 4.480 0.000 0.000 0.263 236 M C 1.854 178.017 176.300 -0.229 0.000 1.063 236 M CA 1.262 56.462 55.300 -0.166 0.000 1.110 236 M CB -0.204 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 4.259 4.350 0.000 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 0.625 123.291 122.820 -0.258 0.000 1.972 238 A HA -0.172 4.149 4.320 0.000 0.000 0.219 238 A C 2.298 179.698 177.584 -0.307 0.000 1.169 238 A CA 0.997 52.882 52.037 -0.254 0.000 0.635 238 A CB -0.618 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 -1.273 117.846 119.300 -0.301 0.000 2.467 239 C HA 0.133 4.593 4.460 0.000 0.000 0.279 239 C C 2.465 177.208 174.990 -0.413 0.000 1.347 239 C CA 0.486 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 4.217 4.340 0.000 0.000 0.208 240 L C 2.793 179.566 176.870 -0.161 0.000 1.085 240 L CA 1.404 56.024 54.840 -0.367 0.000 0.755 240 L CB -0.424 41.310 42.059 -0.542 0.000 0.904 240 L HN 0.384 nan 8.230 nan 0.000 0.435 241 R N -1.248 119.130 120.500 -0.205 0.000 2.148 241 R HA -0.108 4.232 4.340 0.000 0.000 0.227 241 R C 2.063 178.226 176.300 -0.229 0.000 1.103 241 R CA 0.920 56.914 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 0.000 0.000 0.245 242 V C 2.125 178.244 176.094 0.042 0.000 1.045 242 V CA 2.133 64.332 62.300 -0.168 0.000 1.024 242 V CB -0.607 31.069 31.823 -0.245 0.000 0.651 242 V HN 0.556 nan 8.190 nan 0.000 0.449 243 N N 0.590 119.267 118.700 -0.038 0.000 2.457 243 N HA -0.042 4.698 4.740 0.000 0.000 0.180 243 N C 1.803 177.442 175.510 0.216 0.000 1.050 243 N CA 1.313 54.404 53.050 0.067 0.000 0.906 243 N CB -0.094 38.377 38.487 -0.027 0.000 0.968 243 N HN 0.445 nan 8.380 nan 0.000 0.445 244 G N 1.319 110.281 108.800 0.271 0.000 2.394 244 G HA2 -0.223 3.737 3.960 0.000 0.000 0.214 244 G HA3 -0.223 3.737 3.960 0.000 0.000 0.214 244 G C 1.205 176.288 174.900 0.305 0.000 1.176 244 G CA 0.619 45.951 45.100 0.386 0.000 0.786 244 G HN 0.603 nan 8.290 nan 0.000 0.533 245 W N 2.203 123.444 121.300 -0.099 0.000 3.047 245 W HA 0.202 4.863 4.660 0.000 0.000 0.250 245 W C 1.482 177.990 176.519 -0.018 0.000 1.314 245 W CA 1.065 58.288 57.345 -0.203 0.000 1.540 245 W CB -1.031 28.179 29.460 -0.417 0.000 1.127 245 W HN 0.324 nan 8.180 nan 0.000 0.679 246 S N -0.787 114.889 115.700 -0.040 0.000 2.539 246 S HA 0.357 4.827 4.470 0.000 0.000 0.226 246 S C 1.728 176.517 174.600 0.315 0.000 1.054 246 S CA 0.656 58.787 58.200 -0.115 0.000 0.910 246 S CB -0.043 62.800 63.200 -0.595 0.000 0.818 246 S HN 0.199 nan 8.310 nan 0.000 0.490 247 G N 1.233 110.231 108.800 0.329 0.000 2.849 247 G HA2 0.175 4.135 3.960 0.000 0.000 0.202 247 G HA3 0.175 4.135 3.960 0.000 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 0.127 120.793 120.400 0.445 0.000 2.149 248 D HA -0.122 4.518 4.640 0.000 0.000 0.198 248 D C 1.706 178.236 176.300 0.384 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 0.140 121.493 121.300 0.089 0.000 2.364 249 W HA -0.252 4.408 4.660 0.000 0.000 0.281 249 W C 0.716 177.139 176.519 -0.161 0.000 1.219 249 W CA 1.061 58.371 57.345 -0.057 0.000 1.220 249 W CB -0.014 29.292 29.460 -0.257 0.000 1.127 249 W HN 0.142 nan 8.180 nan 0.000 0.556 250 Y N -0.899 119.551 120.300 0.250 0.000 2.500 250 Y HA 0.092 4.642 4.550 0.000 0.000 0.284 250 Y C 2.407 178.289 175.900 -0.030 0.000 1.118 250 Y CA 0.532 58.659 58.100 0.045 0.000 1.241 250 Y CB -0.970 37.518 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 4.198 4.340 0.000 0.000 0.208 251 L C 1.448 178.409 176.870 0.152 0.000 1.095 251 L CA 1.147 56.023 54.840 0.059 0.000 0.770 251 L CB -0.302 41.602 42.059 -0.257 0.000 0.914 251 L HN 0.149 nan 8.230 nan 0.000 0.439 252 D N -0.014 120.530 120.400 0.240 0.000 2.097 252 D HA -0.118 4.523 4.640 0.000 0.000 0.195 252 D C -0.576 175.742 176.300 0.031 0.000 0.989 252 D CA 1.247 55.426 54.000 0.299 0.000 0.827 252 D CB -1.312 39.721 40.800 0.388 0.000 0.966 252 D HN 0.207 nan 8.370 nan 0.000 0.456 253 P HA -0.033 nan 4.420 nan 0.000 0.220 253 P C 1.387 178.560 177.300 -0.211 0.000 1.148 253 P CA 0.816 63.720 63.100 -0.328 0.000 0.803 253 P CB 0.121 31.469 31.700 -0.587 0.000 0.782 254 I N -2.956 117.549 120.570 -0.108 0.000 2.277 254 I HA -0.200 3.970 4.170 0.000 0.000 0.243 254 I C 1.942 177.989 176.117 -0.115 0.000 1.094 254 I CA 1.443 62.708 61.300 -0.058 0.000 1.393 254 I CB -0.442 37.532 38.000 -0.044 0.000 1.078 254 I HN -0.074 nan 8.210 nan 0.000 0.417 255 Y N -0.627 119.507 120.300 -0.276 0.000 2.397 255 Y HA -0.009 4.541 4.550 0.000 0.000 0.292 255 Y C 1.674 177.258 175.900 -0.528 0.000 1.115 255 Y CA 1.108 58.939 58.100 -0.448 0.000 1.208 255 Y CB 0.098 38.097 38.460 -0.768 0.000 1.046 255 Y HN 0.025 nan 8.280 nan 0.000 0.552 256 F N -2.049 117.889 119.950 -0.020 0.000 2.728 256 F HA 0.423 4.950 4.527 0.000 0.000 0.314 256 F C 1.686 177.102 175.800 -0.641 0.000 1.094 256 F CA 0.046 57.924 58.000 -0.202 0.000 1.217 256 F CB 0.070 39.050 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 -0.803 0.000 2.176 257 G HA2 -0.242 3.718 3.960 0.000 0.000 0.252 257 G HA3 -0.242 3.718 3.960 0.000 0.000 0.252 257 G C -0.098 174.651 174.900 -0.251 0.000 1.024 257 G CA 0.406 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 -1.379 118.708 120.200 -0.189 0.000 2.375 258 E HA 0.549 4.899 4.350 0.000 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 0.918 30.607 29.700 -0.018 0.000 1.229 258 E HN 0.094 nan 8.360 nan 0.000 0.439 259 Y N 1.634 121.829 120.300 -0.174 0.000 2.457 259 Y HA 0.178 4.728 4.550 0.000 0.000 0.341 259 Y C -1.693 174.140 175.900 -0.112 0.000 1.240 259 Y CA -1.572 56.337 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 32.689 31.700 -0.120 0.000 0.790 261 K N 3.585 124.040 120.400 0.091 0.000 2.034 261 K HA -0.179 4.141 4.320 0.000 0.000 0.214 261 K C 1.898 178.579 176.600 0.136 0.000 1.051 261 K CA 1.886 58.248 56.287 0.126 0.000 0.931 261 K CB -1.066 31.521 32.500 0.144 0.000 0.715 261 K HN 0.574 nan 8.250 nan 0.000 0.446 262 F N -0.260 119.760 119.950 0.116 0.000 2.202 262 F HA -0.164 4.364 4.527 0.000 0.000 0.301 262 F C 1.961 177.830 175.800 0.115 0.000 1.082 262 F CA 0.894 58.949 58.000 0.091 0.000 1.313 262 F CB -0.662 38.357 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 0.026 4.506 4.480 0.000 0.000 0.266 263 M C 2.351 178.686 176.300 0.057 0.000 1.070 263 M CA 1.082 56.198 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 0.103 121.469 121.223 0.240 0.000 2.012 264 L HA -0.273 4.067 4.340 0.000 0.000 0.210 264 L C 2.069 179.067 176.870 0.213 0.000 1.073 264 L CA 1.247 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 -0.958 119.540 120.400 0.164 0.000 2.144 265 D HA -0.250 4.390 4.640 0.000 0.000 0.199 265 D C 1.780 178.150 176.300 0.118 0.000 0.984 265 D CA 1.016 55.095 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 0.726 121.987 121.300 -0.065 0.000 2.355 266 W HA -0.262 4.398 4.660 0.000 0.000 0.309 266 W C 1.777 178.236 176.519 -0.100 0.000 1.206 266 W CA 1.003 58.259 57.345 -0.148 0.000 1.284 266 W CB -0.404 28.862 29.460 -0.324 0.000 1.145 266 W HN 0.011 nan 8.180 nan 0.000 0.502 267 Y N 0.908 121.280 120.300 0.120 0.000 2.200 267 Y HA -0.194 4.356 4.550 0.000 0.000 0.290 267 Y C 2.581 178.509 175.900 0.045 0.000 1.137 267 Y CA 1.908 60.051 58.100 0.072 0.000 1.163 267 Y CB -1.298 37.186 38.460 0.040 0.000 0.988 267 Y HN 0.116 nan 8.280 nan 0.000 0.518 268 E N 0.289 120.595 120.200 0.177 0.000 2.085 268 E HA -0.264 4.086 4.350 0.000 0.000 0.194 268 E C 2.162 178.746 176.600 -0.026 0.000 0.994 268 E CA 1.208 57.648 56.400 0.067 0.000 0.801 268 E CB -0.306 29.430 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 4.599 4.740 0.000 0.000 0.184 269 N C 1.696 177.099 175.510 -0.179 0.000 1.016 269 N CA 0.650 53.606 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 -0.530 120.608 121.223 -0.142 0.000 2.567 270 L HA 0.210 4.550 4.340 0.000 0.000 0.225 270 L C 1.080 177.808 176.870 -0.237 0.000 1.119 270 L CA 0.402 55.192 54.840 -0.082 0.000 0.871 270 L CB 0.135 42.282 42.059 0.147 0.000 1.036 270 L HN 0.213 nan 8.230 nan 0.000 0.459 271 G N -0.440 108.215 108.800 -0.241 0.000 2.203 271 G HA2 -0.273 3.687 3.960 0.000 0.000 0.231 271 G HA3 -0.273 3.687 3.960 0.000 0.000 0.231 271 G C -0.518 174.028 174.900 -0.588 0.000 1.058 271 G CA -0.523 44.343 45.100 -0.390 0.000 0.781 271 G HN 0.224 nan 8.290 nan 0.000 0.496 272 Y N -0.559 119.722 120.300 -0.031 0.000 2.425 272 Y HA 0.724 5.274 4.550 0.000 0.000 0.344 272 Y C 0.398 176.267 175.900 -0.053 0.000 0.969 272 Y CA -0.971 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 0.138 nan 8.280 nan 0.000 0.451 273 K N 3.489 123.925 120.400 0.060 0.000 2.523 273 K HA 0.401 4.721 4.320 0.000 0.000 0.257 273 K C -3.100 173.464 176.600 -0.060 0.000 0.932 273 K CA -2.141 54.154 56.287 0.014 0.000 0.812 273 K CB 2.629 35.131 32.500 0.003 0.000 1.326 273 K HN 0.269 nan 8.250 nan 0.000 0.433 274 P HA 0.076 nan 4.420 nan 0.000 0.271 274 P C -2.443 174.697 177.300 -0.267 0.000 1.216 274 P CA -1.233 61.730 63.100 -0.228 0.000 0.771 274 P CB 0.110 31.563 31.700 -0.411 0.000 0.864 275 P HA 0.149 nan 4.420 nan 0.000 0.238 275 P C 0.089 177.277 177.300 -0.186 0.000 1.729 275 P CA 0.092 63.120 63.100 -0.119 0.000 1.055 275 P CB -0.488 31.231 31.700 0.032 0.000 1.980 276 I N 1.690 122.093 120.570 -0.278 0.000 2.421 276 I HA 0.061 4.231 4.170 0.000 0.000 0.291 276 I C 0.752 176.915 176.117 0.076 0.000 1.089 276 I CA -0.370 60.851 61.300 -0.132 0.000 1.354 276 I CB 0.782 38.738 38.000 -0.073 0.000 1.413 276 I HN -0.062 nan 8.210 nan 0.000 0.513 277 V N 5.660 125.692 119.914 0.197 0.000 2.509 277 V HA 0.052 4.172 4.120 0.000 0.000 0.284 277 V C 0.291 176.456 176.094 0.118 0.000 1.047 277 V CA -0.586 61.797 62.300 0.139 0.000 0.952 277 V CB 1.633 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 4.954 4.640 0.000 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 0.392 41.221 40.800 0.049 0.000 1.151 278 D HN 0.933 nan 8.370 nan 0.000 0.500 279 G N 3.545 112.385 108.800 0.067 0.000 2.254 279 G HA2 -0.302 3.659 3.960 0.000 0.000 0.225 279 G HA3 -0.302 3.659 3.960 0.000 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 0.770 121.229 120.400 0.098 0.000 2.106 280 D HA -0.095 4.545 4.640 0.000 0.000 0.191 280 D C 2.703 179.047 176.300 0.073 0.000 0.997 280 D CA 1.675 55.738 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 0.452 120.099 119.600 0.080 0.000 2.202 281 M HA -0.124 4.356 4.480 0.000 0.000 0.262 281 M C 1.864 178.191 176.300 0.046 0.000 1.063 281 M CA 1.262 56.573 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 0.299 120.539 120.200 0.067 0.000 2.152 282 E HA 0.007 4.357 4.350 0.000 0.000 0.192 282 E C 2.210 178.846 176.600 0.059 0.000 0.983 282 E CA 0.696 57.146 56.400 0.084 0.000 0.818 282 E CB -0.368 29.367 29.700 0.058 0.000 0.758 282 E HN 0.445 nan 8.360 nan 0.000 0.467 283 L N 0.112 121.358 121.223 0.040 0.000 2.093 283 L HA -0.083 4.258 4.340 0.000 0.000 0.208 283 L C 2.134 179.015 176.870 0.017 0.000 1.085 283 L CA 0.929 55.782 54.840 0.021 0.000 0.755 283 L CB -0.335 41.737 42.059 0.022 0.000 0.904 283 L HN 0.159 nan 8.230 nan 0.000 0.435 284 I N -1.271 119.313 120.570 0.023 0.000 2.439 284 I HA -0.209 3.961 4.170 0.000 0.000 0.251 284 I C 1.438 177.597 176.117 0.070 0.000 1.139 284 I CA 0.478 61.796 61.300 0.030 0.000 1.438 284 I CB -0.365 37.609 38.000 -0.043 0.000 1.085 284 I HN 0.201 nan 8.210 nan 0.000 0.427 285 H N 3.516 122.551 119.070 -0.058 0.000 3.775 285 H HA 0.143 4.699 4.556 0.000 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 1.956 121.750 119.800 -0.010 0.000 2.322 286 Q HA 0.327 4.668 4.340 0.000 0.000 0.265 286 Q C -2.460 173.446 176.000 -0.157 0.000 0.985 286 Q CA -2.376 53.357 55.803 -0.117 0.000 0.849 286 Q CB 1.683 30.350 28.738 -0.118 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 -0.353 176.820 177.300 -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 -0.666 119.736 120.570 -0.280 0.000 2.648 288 I HA 0.418 4.589 4.170 0.000 0.000 0.304 288 I C 0.470 176.497 176.117 -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 3.049 123.383 120.400 -0.110 0.000 2.277 289 D HA 0.082 4.722 4.640 0.000 0.000 0.208 289 D C -0.084 176.362 176.300 0.242 0.000 0.962 289 D CA 1.504 55.552 54.000 0.080 0.000 0.865 289 D CB 0.158 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 -1.249 118.772 119.950 0.118 0.000 2.773 290 F HA 0.493 5.021 4.527 0.000 0.000 0.314 290 F C -1.951 173.949 175.800 0.167 0.000 1.160 290 F CA -1.407 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 1.510 122.301 120.570 0.368 0.000 2.436 291 I HA 0.577 4.748 4.170 0.000 0.000 0.289 291 I C 0.047 176.405 176.117 0.402 0.000 1.010 291 I CA -1.106 60.329 61.300 0.224 0.000 1.098 291 I CB 2.009 40.048 38.000 0.066 0.000 1.266 291 I HN 0.975 nan 8.210 nan 0.000 0.434 292 G N 7.337 116.353 108.800 0.360 0.000 2.350 292 G HA2 0.487 4.447 3.960 0.000 0.000 0.306 292 G HA3 0.487 4.447 3.960 0.000 0.000 0.306 292 G C -0.323 174.674 174.900 0.161 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 0.000 0.000 0.291 293 I C -0.536 175.630 176.117 0.081 0.000 1.019 293 I CA -0.920 60.444 61.300 0.106 0.000 1.302 293 I CB 1.127 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 6.978 125.728 118.700 0.084 0.000 2.501 294 N HA 0.240 4.980 4.740 0.000 0.000 0.245 294 N C -1.010 174.545 175.510 0.076 0.000 0.974 294 N CA -0.318 52.751 53.050 0.032 0.000 0.941 294 N CB 1.279 39.801 38.487 0.057 0.000 1.122 294 N HN 0.426 nan 8.380 nan 0.000 0.507 295 Y N 1.776 121.981 120.300 -0.157 0.000 2.446 295 Y HA 0.405 4.955 4.550 0.000 0.000 0.345 295 Y C -0.488 175.275 175.900 -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 0.979 120.892 120.300 -0.646 0.000 2.589 296 Y HA 0.258 4.808 4.550 0.000 0.000 0.274 296 Y C 0.573 176.299 175.900 -0.290 0.000 1.177 296 Y CA 0.486 58.473 58.100 -0.189 0.000 1.123 296 Y CB 1.050 39.560 38.460 0.082 0.000 1.330 296 Y HN 0.601 nan 8.280 nan 0.000 0.518 297 T N -0.539 113.700 114.554 -0.524 0.000 2.718 297 T HA 0.630 4.980 4.350 0.000 0.000 0.306 297 T C -1.677 173.020 174.700 -0.005 0.000 1.485 297 T CA 0.025 62.063 62.100 -0.102 0.000 0.997 297 T CB 1.098 70.020 68.868 0.091 0.000 1.504 297 T HN 0.182 nan 8.240 nan 0.000 0.497 298 S N 0.376 116.228 115.700 0.253 0.000 2.596 298 S HA 0.861 5.331 4.470 0.000 0.000 0.270 298 S C -0.607 174.010 174.600 0.028 0.000 1.155 298 S CA -0.338 58.013 58.200 0.252 0.000 0.827 298 S CB 1.400 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 0.484 116.136 115.700 -0.080 0.000 2.823 299 S HA 0.795 5.265 4.470 0.000 0.000 0.316 299 S C -0.709 173.759 174.600 -0.221 0.000 1.116 299 S CA -0.948 57.163 58.200 -0.148 0.000 0.911 299 S CB 1.287 64.413 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 4.976 4.480 0.000 0.000 0.309 300 M C -1.965 174.250 176.300 -0.141 0.000 0.935 300 M CA -0.380 54.838 55.300 -0.136 0.000 0.915 300 M CB 0.472 33.038 32.600 -0.055 0.000 1.474 300 M HN 0.743 nan 8.290 nan 0.000 0.415 301 N N 3.366 121.977 118.700 -0.149 0.000 2.459 301 N HA 0.728 5.468 4.740 0.000 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 0.000 0.000 0.272 302 R C -1.501 174.792 176.300 -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 2.376 122.627 120.300 -0.081 0.000 2.511 303 Y HA 0.251 4.801 4.550 0.000 0.000 0.332 303 Y C -0.770 175.098 175.900 -0.054 0.000 1.177 303 Y CA 0.313 58.366 58.100 -0.079 0.000 1.422 303 Y CB 0.709 39.136 38.460 -0.055 0.000 1.271 303 Y HN 0.782 nan 8.280 nan 0.000 0.550 304 N N 7.534 125.827 118.700 -0.679 0.000 2.699 304 N HA 0.240 4.981 4.740 0.000 0.000 0.271 304 N C -2.714 172.460 175.510 -0.561 0.000 1.216 304 N CA -1.604 51.111 53.050 -0.558 0.000 0.844 304 N CB 1.948 40.271 38.487 -0.273 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 63.562 63.100 -0.298 0.000 0.777 305 P CB 0.202 31.781 31.700 -0.203 0.000 0.794 306 G N -0.269 108.439 108.800 -0.153 0.000 2.553 306 G HA2 -0.007 3.953 3.960 0.000 0.000 0.278 306 G HA3 -0.007 3.953 3.960 0.000 0.000 0.278 306 G C 0.797 175.652 174.900 -0.075 0.000 1.349 306 G CA -0.317 44.728 45.100 -0.093 0.000 1.037 306 G HN 0.036 nan 8.290 nan 0.000 0.508 307 E N -0.432 119.737 120.200 -0.053 0.000 2.118 307 E HA -0.175 4.175 4.350 0.000 0.000 0.195 307 E C 2.764 179.334 176.600 -0.051 0.000 0.992 307 E CA 1.042 57.419 56.400 -0.039 0.000 0.804 307 E CB -0.147 29.536 29.700 -0.028 0.000 0.741 307 E HN 0.444 nan 8.360 nan 0.000 0.458 308 A N 1.053 123.832 122.820 -0.068 0.000 2.024 308 A HA -0.123 4.197 4.320 0.000 0.000 0.220 308 A C 2.350 179.874 177.584 -0.100 0.000 1.164 308 A CA 1.672 53.661 52.037 -0.080 0.000 0.643 308 A CB -0.818 18.128 19.000 -0.089 0.000 0.806 308 A HN 0.365 nan 8.150 nan 0.000 0.451 309 G N -1.572 107.158 108.800 -0.115 0.000 2.464 309 G HA2 0.393 4.353 3.960 0.000 0.000 0.217 309 G HA3 0.393 4.353 3.960 0.000 0.000 0.217 309 G C 1.133 175.971 174.900 -0.104 0.000 1.138 309 G CA 0.692 45.711 45.100 -0.135 0.000 0.793 309 G HN 1.664 nan 8.290 nan 0.000 0.539 310 G N -0.180 108.583 108.800 -0.061 0.000 2.693 310 G HA2 -0.274 3.686 3.960 0.000 0.000 0.226 310 G HA3 -0.274 3.686 3.960 0.000 0.000 0.226 310 G C 0.966 175.875 174.900 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 0.038 4.519 4.480 0.000 0.000 0.261 311 M C 2.296 178.720 176.300 0.207 0.000 1.064 311 M CA 2.063 57.432 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 -0.162 120.990 121.223 -0.117 0.000 2.591 312 L HA 0.055 4.395 4.340 0.000 0.000 0.228 312 L C 0.740 177.456 176.870 -0.256 0.000 1.133 312 L CA -0.134 54.465 54.840 -0.401 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 0.248 115.958 115.700 0.018 0.000 3.614 313 S HA -0.188 4.282 4.470 0.000 0.000 0.360 313 S C 0.425 174.953 174.600 -0.118 0.000 1.023 313 S CA 0.951 59.153 58.200 0.003 0.000 1.114 313 S CB -1.069 62.300 63.200 0.281 0.000 0.907 313 S HN 0.516 nan 8.310 nan 0.000 0.470 314 S N 0.776 116.360 115.700 -0.193 0.000 2.664 314 S HA 0.390 4.860 4.470 0.000 0.000 0.262 314 S C -0.673 173.812 174.600 -0.192 0.000 1.229 314 S CA -0.627 57.451 58.200 -0.202 0.000 1.151 314 S CB 0.928 63.952 63.200 -0.294 0.000 1.054 314 S HN 0.482 nan 8.310 nan 0.000 0.483 315 E N 3.822 123.918 120.200 -0.172 0.000 2.229 315 E HA 0.578 4.928 4.350 0.000 0.000 0.283 315 E C -0.098 176.393 176.600 -0.181 0.000 1.030 315 E CA -0.515 55.785 56.400 -0.167 0.000 0.836 315 E CB 1.034 30.634 29.700 -0.167 0.000 1.068 315 E HN 0.688 nan 8.360 nan 0.000 0.401 316 A N 5.418 128.141 122.820 -0.162 0.000 2.363 316 A HA 0.445 4.765 4.320 0.000 0.000 0.270 316 A C -0.308 177.172 177.584 -0.174 0.000 1.121 316 A CA -0.402 51.539 52.037 -0.161 0.000 0.800 316 A CB 0.334 19.259 19.000 -0.125 0.000 1.052 316 A HN 0.695 nan 8.150 nan 0.000 0.493 317 I N 1.753 122.201 120.570 -0.203 0.000 2.436 317 I HA 0.198 4.368 4.170 0.000 0.000 0.289 317 I C 0.634 176.681 176.117 -0.117 0.000 1.010 317 I CA -0.450 60.717 61.300 -0.222 0.000 1.098 317 I CB 1.977 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 5.802 121.461 115.700 -0.067 0.000 2.546 318 S HA 0.115 4.585 4.470 0.000 0.000 0.290 318 S C 1.055 175.667 174.600 0.020 0.000 1.290 318 S CA 0.062 58.257 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 4.321 123.949 119.600 0.046 0.000 2.556 319 M HA 0.179 4.660 4.480 0.000 0.000 0.245 319 M C 1.772 178.129 176.300 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 32.385 32.600 0.096 0.000 1.469 319 M HN 0.987 nan 8.290 nan 0.000 0.494 320 G N 1.258 110.107 108.800 0.083 0.000 2.155 320 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 320 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 320 G C 0.261 175.222 174.900 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 0.686 123.582 122.820 0.127 0.000 2.346 321 A HA 0.680 5.000 4.320 0.000 0.000 0.252 321 A C -0.762 176.916 177.584 0.156 0.000 1.089 321 A CA -0.348 51.783 52.037 0.156 0.000 0.797 321 A CB 0.245 19.370 19.000 0.208 0.000 1.047 321 A HN 0.349 nan 8.150 nan 0.000 0.494 322 P HA 0.238 nan 4.420 nan 0.000 0.269 322 P C -0.884 176.536 177.300 0.201 0.000 1.209 322 P CA 0.169 63.370 63.100 0.169 0.000 0.776 322 P CB 0.582 32.387 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 4.785 4.320 0.000 0.000 0.244 323 K C 0.524 177.197 176.600 0.122 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 0.000 0.000 0.280 324 T C 0.619 175.140 174.700 -0.297 0.000 0.984 324 T CA -0.554 61.325 62.100 -0.369 0.000 0.972 324 T CB 0.458 68.888 68.868 -0.730 0.000 1.039 324 T HN 0.392 nan 8.240 nan 0.000 0.530 325 D N -0.356 119.809 120.400 -0.392 0.000 2.351 325 D HA -0.004 4.636 4.640 0.000 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 -0.133 40.589 40.800 -0.131 0.000 0.907 325 D HN 0.580 nan 8.370 nan 0.000 0.514 326 I N -0.957 119.317 120.570 -0.495 0.000 3.883 326 I HA 0.091 4.261 4.170 0.000 0.000 0.326 326 I C 1.056 176.943 176.117 -0.384 0.000 1.283 326 I CA 0.435 61.420 61.300 -0.525 0.000 1.161 326 I CB 0.217 37.668 38.000 -0.914 0.000 1.012 326 I HN 0.090 nan 8.210 nan 0.000 0.421 327 G N 0.206 108.865 108.800 -0.236 0.000 2.141 327 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 327 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 327 G C -0.341 174.697 174.900 0.229 0.000 0.984 327 G CA -0.328 44.779 45.100 0.012 0.000 0.660 327 G HN 0.236 nan 8.290 nan 0.000 0.525 328 W N 1.930 123.228 121.300 -0.003 0.000 2.351 328 W HA 0.630 5.290 4.660 0.000 0.000 0.311 328 W C 0.631 177.200 176.519 0.084 0.000 1.168 328 W CA -1.749 55.617 57.345 0.035 0.000 1.200 328 W CB 0.252 29.729 29.460 0.029 0.000 1.221 328 W HN 0.191 nan 8.180 nan 0.000 0.519 329 E N 2.455 122.853 120.200 0.330 0.000 2.398 329 E HA 0.088 4.438 4.350 0.000 0.000 0.263 329 E C -0.070 176.758 176.600 0.380 0.000 1.046 329 E CA -0.263 56.310 56.400 0.289 0.000 0.908 329 E CB 0.939 30.771 29.700 0.221 0.000 0.963 329 E HN 0.062 nan 8.360 nan 0.000 0.431 330 I N 3.310 124.116 120.570 0.394 0.000 2.301 330 I HA 0.072 4.243 4.170 0.000 0.000 0.292 330 I C -0.560 175.836 176.117 0.465 0.000 1.046 330 I CA -0.128 61.464 61.300 0.486 0.000 1.282 330 I CB -0.368 37.904 38.000 0.453 0.000 1.409 330 I HN 0.534 nan 8.210 nan 0.000 0.484 331 Y N 5.925 126.440 120.300 0.358 0.000 2.592 331 Y HA 0.514 5.064 4.550 0.000 0.000 0.354 331 Y C 1.010 177.071 175.900 0.268 0.000 1.063 331 Y CA -0.640 57.629 58.100 0.280 0.000 1.205 331 Y CB 1.267 39.909 38.460 0.304 0.000 1.106 331 Y HN 0.674 nan 8.280 nan 0.000 0.649 332 A N 1.739 124.473 122.820 -0.143 0.000 1.948 332 A HA -0.227 4.094 4.320 0.000 0.000 0.220 332 A C 1.999 179.338 177.584 -0.409 0.000 1.177 332 A CA 2.145 53.832 52.037 -0.583 0.000 0.636 332 A CB -0.266 18.280 19.000 -0.757 0.000 0.815 332 A HN 0.788 nan 8.150 nan 0.000 0.449 333 E N -0.733 119.177 120.200 -0.484 0.000 2.265 333 E HA -0.099 4.252 4.350 0.000 0.000 0.196 333 E C 1.931 178.421 176.600 -0.184 0.000 0.996 333 E CA 0.740 56.917 56.400 -0.371 0.000 0.832 333 E CB -0.365 29.043 29.700 -0.486 0.000 0.756 333 E HN 0.595 nan 8.360 nan 0.000 0.491 334 G N 0.915 109.689 108.800 -0.043 0.000 2.448 334 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 334 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 334 G C 1.462 175.947 174.900 -0.692 0.000 1.127 334 G CA 0.298 45.444 45.100 0.077 0.000 0.766 334 G HN 0.251 nan 8.290 nan 0.000 0.552 335 L N -0.825 119.866 121.223 -0.886 0.000 1.994 335 L HA -0.088 4.252 4.340 0.000 0.000 0.208 335 L C 2.584 179.185 176.870 -0.447 0.000 1.071 335 L CA 1.821 56.122 54.840 -0.898 0.000 0.745 335 L CB -0.346 41.478 42.059 -0.392 0.000 0.892 335 L HN 0.382 nan 8.230 nan 0.000 0.431 336 Y N 1.038 121.119 120.300 -0.365 0.000 2.128 336 Y HA -0.321 4.229 4.550 0.000 0.000 0.284 336 Y C 2.253 177.982 175.900 -0.284 0.000 1.154 336 Y CA 2.039 59.991 58.100 -0.246 0.000 1.149 336 Y CB -0.367 37.985 38.460 -0.181 0.000 0.976 336 Y HN 0.313 nan 8.280 nan 0.000 0.505 337 D N 0.237 120.377 120.400 -0.433 0.000 2.123 337 D HA -0.188 4.452 4.640 0.000 0.000 0.196 337 D C 2.167 177.880 176.300 -0.979 0.000 0.992 337 D CA 1.512 55.161 54.000 -0.584 0.000 0.833 337 D CB -0.598 40.003 40.800 -0.332 0.000 0.954 337 D HN 0.417 nan 8.370 nan 0.000 0.455 338 L N 0.590 121.107 121.223 -1.177 0.000 2.056 338 L HA -0.074 4.266 4.340 0.000 0.000 0.207 338 L C 2.170 178.803 176.870 -0.395 0.000 1.078 338 L CA 1.335 55.607 54.840 -0.947 0.000 0.749 338 L CB -0.563 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 -0.946 120.066 121.223 -0.353 0.000 2.046 339 L HA -0.198 4.142 4.340 0.000 0.000 0.208 339 L C 2.748 179.496 176.870 -0.204 0.000 1.077 339 L CA 1.253 55.976 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 0.259 nan 8.230 nan 0.000 0.432 340 R N -0.281 119.994 120.500 -0.374 0.000 2.081 340 R HA -0.237 4.103 4.340 0.000 0.000 0.235 340 R C 2.296 178.517 176.300 -0.132 0.000 1.131 340 R CA 1.690 57.591 56.100 -0.332 0.000 0.960 340 R CB -0.907 29.052 30.300 -0.568 0.000 0.856 340 R HN 0.324 nan 8.270 nan 0.000 0.436 341 Y N 0.452 120.624 120.300 -0.214 0.000 2.114 341 Y HA -0.213 4.338 4.550 0.000 0.000 0.284 341 Y C 2.019 177.932 175.900 0.022 0.000 1.143 341 Y CA 2.564 60.638 58.100 -0.042 0.000 1.135 341 Y CB -0.576 37.910 38.460 0.044 0.000 0.980 341 Y HN 0.105 nan 8.280 nan 0.000 0.499 342 T N 0.692 115.356 114.554 0.183 0.000 2.746 342 T HA -0.197 4.153 4.350 0.000 0.000 0.267 342 T C 2.085 176.854 174.700 0.115 0.000 1.039 342 T CA 1.396 63.646 62.100 0.249 0.000 1.142 342 T CB -0.780 68.212 68.868 0.205 0.000 0.866 342 T HN 0.506 nan 8.240 nan 0.000 0.444 343 A N 1.987 124.812 122.820 0.008 0.000 1.902 343 A HA -0.143 4.178 4.320 0.000 0.000 0.217 343 A C 2.116 179.667 177.584 -0.056 0.000 1.181 343 A CA 1.660 53.687 52.037 -0.016 0.000 0.623 343 A CB -0.550 18.427 19.000 -0.037 0.000 0.818 343 A HN 0.354 nan 8.150 nan 0.000 0.443 344 D N -0.482 119.848 120.400 -0.117 0.000 2.084 344 D HA -0.130 4.510 4.640 0.000 0.000 0.196 344 D C 1.927 178.098 176.300 -0.216 0.000 0.985 344 D CA 1.617 55.528 54.000 -0.149 0.000 0.826 344 D CB -0.314 40.386 40.800 -0.167 0.000 0.978 344 D HN 0.555 nan 8.370 nan 0.000 0.456 345 K N -0.218 119.946 120.400 -0.395 0.000 2.057 345 K HA -0.126 4.194 4.320 0.000 0.000 0.206 345 K C 1.047 177.336 176.600 -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 -0.981 0.000 0.715 345 K HN 0.160 nan 8.250 nan 0.000 0.439 346 Y N -0.069 120.154 120.300 -0.129 0.000 2.583 346 Y HA 0.280 4.830 4.550 0.000 0.000 0.294 346 Y C 0.870 176.699 175.900 -0.117 0.000 1.170 346 Y CA 0.058 58.002 58.100 -0.260 0.000 1.265 346 Y CB 0.658 38.677 38.460 -0.736 0.000 1.119 346 Y HN 0.284 nan 8.280 nan 0.000 0.522 347 G N 1.332 110.158 108.800 0.043 0.000 2.198 347 G HA2 -0.387 3.573 3.960 0.000 0.000 0.257 347 G HA3 -0.387 3.573 3.960 0.000 0.000 0.257 347 G C 0.228 175.167 174.900 0.065 0.000 1.042 347 G CA 0.206 45.349 45.100 0.070 0.000 0.791 347 G HN 0.550 nan 8.290 nan 0.000 0.502 348 N N -1.061 117.663 118.700 0.041 0.000 2.688 348 N HA -0.130 4.610 4.740 0.000 0.000 0.258 348 N C -1.016 174.528 175.510 0.057 0.000 1.016 348 N CA 1.325 54.397 53.050 0.036 0.000 0.747 348 N CB -0.217 38.285 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 0.390 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 0.000 0.000 0.301 350 T C 0.255 174.914 174.700 -0.069 0.000 1.001 350 T CA 0.307 62.380 62.100 -0.045 0.000 1.147 350 T CB -0.456 68.383 68.868 -0.049 0.000 0.931 350 T HN 0.161 nan 8.240 nan 0.000 0.541 351 L N 3.477 124.583 121.223 -0.196 0.000 2.362 351 L HA 0.583 4.923 4.340 0.000 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 -0.115 0.000 0.818 351 L CB 1.570 43.623 42.059 -0.010 0.000 1.298 351 L HN 0.594 nan 8.230 nan 0.000 0.420 352 Y N 2.412 122.744 120.300 0.054 0.000 2.373 352 Y HA 0.408 4.958 4.550 0.000 0.000 0.336 352 Y C 0.031 175.900 175.900 -0.052 0.000 0.979 352 Y CA -0.672 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 3.931 124.569 120.570 0.114 0.000 2.357 353 I HA 0.008 4.178 4.170 0.000 0.000 0.300 353 I C 0.991 177.044 176.117 -0.106 0.000 1.159 353 I CA 0.205 61.533 61.300 0.048 0.000 1.339 353 I CB 0.373 38.455 38.000 0.137 0.000 1.458 353 I HN 0.786 nan 8.210 nan 0.000 0.577 354 T N 1.332 115.831 114.554 -0.091 0.000 3.118 354 T HA 0.116 4.467 4.350 0.000 0.000 0.260 354 T C 0.555 175.190 174.700 -0.108 0.000 1.139 354 T CA 0.449 62.441 62.100 -0.179 0.000 1.085 354 T CB 0.016 68.797 68.868 -0.144 0.000 0.934 354 T HN 0.559 nan 8.240 nan 0.000 0.518 355 E N 0.379 120.515 120.200 -0.108 0.000 2.397 355 E HA 0.499 4.849 4.350 0.000 0.000 0.293 355 E C -1.732 174.704 176.600 -0.273 0.000 0.930 355 E CA -0.748 55.606 56.400 -0.078 0.000 0.793 355 E CB 1.595 31.257 29.700 -0.063 0.000 1.259 355 E HN 0.208 nan 8.360 nan 0.000 0.406 356 N N 1.550 120.132 118.700 -0.197 0.000 2.999 356 N HA 0.511 5.251 4.740 0.000 0.000 0.244 356 N C -1.474 174.158 175.510 0.203 0.000 1.106 356 N CA -0.121 52.826 53.050 -0.172 0.000 1.018 356 N CB 1.691 40.212 38.487 0.058 0.000 1.600 356 N HN 0.614 nan 8.380 nan 0.000 0.621 357 G N 0.707 109.740 108.800 0.389 0.000 2.550 357 G HA2 0.814 4.774 3.960 0.000 0.000 0.293 357 G HA3 0.814 4.774 3.960 0.000 0.000 0.293 357 G C -1.832 173.168 174.900 0.167 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 -1.359 121.318 122.820 -0.239 0.000 2.401 358 A HA 0.645 4.966 4.320 0.000 0.000 0.310 358 A C -0.413 176.587 177.584 -0.974 0.000 1.075 358 A CA -0.320 51.222 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 1.912 nan 8.150 nan 0.000 0.425 359 C N 2.537 120.953 119.300 -1.474 0.000 2.225 359 C HA 0.750 5.211 4.460 0.000 0.000 0.328 359 C C -1.502 172.852 174.990 -1.061 0.000 1.187 359 C CA -0.404 57.689 59.018 -1.541 0.000 1.665 359 C CB -2.057 24.652 27.740 -1.718 0.000 2.253 359 C HN 0.546 nan 8.230 nan 0.000 0.497 360 Y N 5.377 125.438 120.300 -0.398 0.000 2.329 360 Y HA 0.376 4.926 4.550 0.000 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 0.000 0.000 0.205 361 N C -0.899 174.657 175.510 0.076 0.000 1.251 361 N CA 0.162 53.241 53.050 0.048 0.000 0.843 361 N CB -0.261 38.242 38.487 0.028 0.000 1.044 361 N HN 0.712 nan 8.380 nan 0.000 0.461 362 D N 0.119 120.567 120.400 0.079 0.000 2.493 362 D HA 0.207 4.847 4.640 0.000 0.000 0.240 362 D C 1.128 177.468 176.300 0.068 0.000 1.142 362 D CA 0.555 54.585 54.000 0.050 0.000 0.872 362 D CB 0.785 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 0.891 109.699 108.800 0.012 0.000 2.938 363 G HA2 0.515 4.475 3.960 0.000 0.000 0.258 363 G HA3 0.515 4.475 3.960 0.000 0.000 0.258 363 G C -0.818 173.947 174.900 -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 0.000 0.000 0.273 364 L C 0.943 177.717 176.870 -0.160 0.000 1.152 364 L CA 0.366 55.027 54.840 -0.299 0.000 0.855 364 L CB 1.177 43.048 42.059 -0.314 0.000 1.129 364 L HN 0.344 nan 8.230 nan 0.000 0.463 365 S N 2.741 118.360 115.700 -0.136 0.000 2.681 365 S HA 0.362 4.832 4.470 0.000 0.000 0.270 365 S C 1.401 175.979 174.600 -0.037 0.000 1.209 365 S CA -0.762 57.413 58.200 -0.041 0.000 0.988 365 S CB 0.729 63.963 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 0.000 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 0.628 121.045 120.400 0.027 0.000 2.178 367 D HA -0.170 4.470 4.640 0.000 0.000 0.201 367 D C 1.683 177.983 176.300 0.000 0.000 0.980 367 D CA 1.514 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 0.389 109.159 108.800 -0.051 0.000 2.195 368 G HA2 -0.235 3.725 3.960 0.000 0.000 0.224 368 G HA3 -0.235 3.725 3.960 0.000 0.000 0.224 368 G C 0.427 175.253 174.900 -0.124 0.000 0.990 368 G CA 0.159 45.213 45.100 -0.077 0.000 0.639 368 G HN 0.366 nan 8.290 nan 0.000 0.514 369 R N -0.826 119.563 120.500 -0.185 0.000 2.873 369 R HA 0.752 5.092 4.340 0.000 0.000 0.264 369 R C -0.772 175.242 176.300 -0.476 0.000 1.026 369 R CA -1.013 54.918 56.100 -0.281 0.000 1.002 369 R CB 1.144 31.298 30.300 -0.244 0.000 1.174 369 R HN 0.090 nan 8.270 nan 0.000 0.488 370 I N 2.358 122.702 120.570 -0.376 0.000 2.330 370 I HA 0.163 4.333 4.170 0.000 0.000 0.286 370 I C -0.171 175.791 176.117 -0.259 0.000 1.025 370 I CA -0.263 60.856 61.300 -0.301 0.000 1.197 370 I CB 0.827 38.736 38.000 -0.152 0.000 1.358 370 I HN 0.337 nan 8.210 nan 0.000 0.467 371 H N 5.285 124.352 119.070 -0.005 0.000 2.855 371 H HA 0.141 4.697 4.556 0.000 0.000 0.238 371 H C -0.254 175.056 175.328 -0.030 0.000 1.847 371 H CA -0.393 55.654 56.048 -0.002 0.000 1.368 371 H CB -0.470 29.286 29.762 -0.010 0.000 1.758 371 H HN 0.529 nan 8.280 nan 0.000 0.546 372 D N 1.082 121.509 120.400 0.046 0.000 2.845 372 D HA -0.039 4.601 4.640 0.000 0.000 0.235 372 D C 1.093 177.346 176.300 -0.078 0.000 1.158 372 D CA -0.343 53.642 54.000 -0.025 0.000 0.990 372 D CB 0.537 41.338 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 0.000 0.000 0.205 373 Q C 1.676 177.556 176.000 -0.201 0.000 0.980 373 Q CA 1.096 56.825 55.803 -0.123 0.000 0.862 373 Q CB -0.022 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 -0.360 119.949 120.500 -0.319 0.000 2.096 374 R HA -0.093 4.247 4.340 0.000 0.000 0.235 374 R C 2.345 178.444 176.300 -0.335 0.000 1.127 374 R CA 1.315 57.105 56.100 -0.517 0.000 0.968 374 R CB -0.186 29.427 30.300 -1.145 0.000 0.861 374 R HN 0.119 nan 8.270 nan 0.000 0.440 375 R N 0.699 121.085 120.500 -0.190 0.000 2.073 375 R HA -0.022 4.318 4.340 0.000 0.000 0.229 375 R C 2.079 178.386 176.300 0.012 0.000 1.120 375 R CA 1.146 57.332 56.100 0.144 0.000 0.967 375 R CB -0.090 30.304 30.300 0.157 0.000 0.862 375 R HN 0.177 nan 8.270 nan 0.000 0.436 376 I N 1.133 121.576 120.570 -0.210 0.000 2.179 376 I HA -0.297 3.873 4.170 0.000 0.000 0.242 376 I C 1.578 177.366 176.117 -0.549 0.000 1.088 376 I CA 1.349 62.268 61.300 -0.635 0.000 1.357 376 I CB -0.366 37.203 38.000 -0.718 0.000 1.051 376 I HN 0.196 nan 8.210 nan 0.000 0.409 377 D N 0.108 120.361 120.400 -0.245 0.000 2.117 377 D HA -0.241 4.400 4.640 0.000 0.000 0.197 377 D C 1.914 178.249 176.300 0.058 0.000 0.987 377 D CA 1.436 55.379 54.000 -0.096 0.000 0.829 377 D CB -0.466 40.313 40.800 -0.035 0.000 0.961 377 D HN 0.374 nan 8.370 nan 0.000 0.460 378 Y N 1.598 121.937 120.300 0.064 0.000 2.114 378 Y HA -0.183 4.367 4.550 0.000 0.000 0.284 378 Y C 2.297 178.364 175.900 0.277 0.000 1.143 378 Y CA 1.420 59.660 58.100 0.234 0.000 1.135 378 Y CB -0.488 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 -0.086 121.349 121.223 0.353 0.000 2.012 379 L HA -0.276 4.064 4.340 0.000 0.000 0.210 379 L C 2.835 179.871 176.870 0.275 0.000 1.073 379 L CA 1.300 56.335 54.840 0.325 0.000 0.748 379 L CB -1.193 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 -0.110 122.786 122.820 0.126 0.000 1.883 380 A HA -0.266 4.054 4.320 0.000 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 0.000 0.000 0.261 381 M C 2.125 178.339 176.300 -0.143 0.000 1.066 381 M CA 1.891 57.148 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 -0.210 118.809 119.070 -0.084 0.000 2.428 382 H HA 0.047 4.604 4.556 0.000 0.000 0.296 382 H C 1.914 177.279 175.328 0.061 0.000 1.062 382 H CA 1.092 57.131 56.048 -0.015 0.000 1.350 382 H CB -0.102 29.667 29.762 0.011 0.000 1.403 382 H HN 0.263 nan 8.280 nan 0.000 0.533 383 L N -0.189 121.143 121.223 0.181 0.000 2.217 383 L HA -0.091 4.249 4.340 0.000 0.000 0.211 383 L C 1.840 178.825 176.870 0.193 0.000 1.107 383 L CA 0.733 55.702 54.840 0.216 0.000 0.783 383 L CB -0.188 42.026 42.059 0.259 0.000 0.919 383 L HN 0.324 nan 8.230 nan 0.000 0.442 384 I N -0.726 119.826 120.570 -0.029 0.000 2.315 384 I HA -0.242 3.928 4.170 0.000 0.000 0.248 384 I C 2.501 178.527 176.117 -0.153 0.000 1.117 384 I CA 0.873 62.011 61.300 -0.269 0.000 1.404 384 I CB -0.152 37.568 38.000 -0.466 0.000 1.071 384 I HN 0.342 nan 8.210 nan 0.000 0.419 385 Q N 0.481 120.221 119.800 -0.100 0.000 2.172 385 Q HA -0.045 4.296 4.340 0.000 0.000 0.200 385 Q C 2.412 178.427 176.000 0.026 0.000 0.964 385 Q CA 1.488 57.247 55.803 -0.074 0.000 0.855 385 Q CB -0.344 28.331 28.738 -0.104 0.000 0.918 385 Q HN 0.525 nan 8.270 nan 0.000 0.444 386 A N 0.508 123.384 122.820 0.093 0.000 1.898 386 A HA -0.149 4.171 4.320 0.000 0.000 0.216 386 A C 2.377 179.966 177.584 0.009 0.000 1.181 386 A CA 1.853 53.994 52.037 0.175 0.000 0.620 386 A CB -0.659 18.560 19.000 0.365 0.000 0.819 386 A HN 0.340 nan 8.150 nan 0.000 0.442 387 S N -0.768 114.800 115.700 -0.221 0.000 2.382 387 S HA -0.192 4.278 4.470 0.000 0.000 0.228 387 S C 2.211 176.665 174.600 -0.244 0.000 1.027 387 S CA 1.472 59.331 58.200 -0.567 0.000 0.991 387 S CB -0.401 62.389 63.200 -0.683 0.000 0.823 387 S HN 0.609 nan 8.310 nan 0.000 0.469 388 R N 0.506 120.928 120.500 -0.131 0.000 2.083 388 R HA -0.071 4.270 4.340 0.000 0.000 0.237 388 R C 2.374 178.686 176.300 0.019 0.000 1.137 388 R CA 1.489 57.529 56.100 -0.100 0.000 0.951 388 R CB -0.726 29.457 30.300 -0.196 0.000 0.851 388 R HN 0.456 nan 8.270 nan 0.000 0.434 389 A N 1.098 123.996 122.820 0.129 0.000 1.908 389 A HA -0.148 4.172 4.320 0.000 0.000 0.218 389 A C 2.173 179.806 177.584 0.081 0.000 1.181 389 A CA 1.514 53.667 52.037 0.192 0.000 0.627 389 A CB -0.507 18.579 19.000 0.143 0.000 0.818 389 A HN 0.387 nan 8.150 nan 0.000 0.445 390 I N -0.429 120.150 120.570 0.016 0.000 2.226 390 I HA -0.198 3.973 4.170 0.000 0.000 0.245 390 I C 2.300 178.406 176.117 -0.019 0.000 1.100 390 I CA 1.179 62.474 61.300 -0.007 0.000 1.374 390 I CB -0.367 37.587 38.000 -0.076 0.000 1.057 390 I HN 0.297 nan 8.210 nan 0.000 0.413 391 E N 0.306 120.478 120.200 -0.046 0.000 2.204 391 E HA -0.232 4.118 4.350 0.000 0.000 0.194 391 E C 1.017 177.617 176.600 0.001 0.000 0.989 391 E CA 1.019 57.395 56.400 -0.039 0.000 0.824 391 E CB -0.305 29.356 29.700 -0.066 0.000 0.756 391 E HN 0.393 nan 8.360 nan 0.000 0.477 392 D N -0.606 119.819 120.400 0.042 0.000 2.325 392 D HA 0.078 4.718 4.640 0.000 0.000 0.234 392 D C 0.925 177.259 176.300 0.056 0.000 1.122 392 D CA 0.541 54.589 54.000 0.080 0.000 0.850 392 D CB -0.133 40.793 40.800 0.209 0.000 0.921 392 D HN 0.219 nan 8.370 nan 0.000 0.513 393 G N 0.403 109.223 108.800 0.034 0.000 2.184 393 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 393 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 393 G C 0.467 175.382 174.900 0.025 0.000 0.975 393 G CA 0.264 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 0.000 0.000 0.284 394 I C 0.411 176.547 176.117 0.032 0.000 1.082 394 I CA -0.566 60.745 61.300 0.018 0.000 1.406 394 I CB 0.607 38.609 38.000 0.004 0.000 1.405 394 I HN -0.065 nan 8.210 nan 0.000 0.548 395 N N 5.953 124.666 118.700 0.022 0.000 3.193 395 N HA 0.095 4.835 4.740 0.000 0.000 0.312 395 N C -0.591 174.920 175.510 0.002 0.000 1.261 395 N CA -0.150 52.911 53.050 0.017 0.000 1.208 395 N CB -0.092 38.399 38.487 0.006 0.000 1.471 395 N HN 0.332 nan 8.380 nan 0.000 0.548 396 L N 1.603 122.863 121.223 0.063 0.000 2.283 396 L HA 0.189 4.529 4.340 0.000 0.000 0.287 396 L C 0.987 177.951 176.870 0.157 0.000 1.073 396 L CA 0.189 55.093 54.840 0.107 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 3.761 124.102 120.400 -0.098 0.000 2.358 397 K HA 0.489 4.809 4.320 0.000 0.000 0.197 397 K C 0.405 176.761 176.600 -0.406 0.000 1.025 397 K CA 0.403 56.603 56.287 -0.145 0.000 1.104 397 K CB 0.799 33.145 32.500 -0.257 0.000 0.855 397 K HN 0.735 nan 8.250 nan 0.000 0.531 398 G N 0.097 108.597 108.800 -0.500 0.000 2.547 398 G HA2 0.382 4.342 3.960 0.000 0.000 0.291 398 G HA3 0.382 4.342 3.960 0.000 0.000 0.291 398 G C -2.322 172.355 174.900 -0.373 0.000 1.471 398 G CA -0.642 43.927 45.100 -0.884 0.000 0.798 398 G HN 0.004 nan 8.290 nan 0.000 0.504 399 Y N 0.370 120.378 120.300 -0.487 0.000 2.421 399 Y HA 0.756 5.306 4.550 0.000 0.000 0.339 399 Y C -0.828 175.126 175.900 0.091 0.000 0.996 399 Y CA -1.157 56.934 58.100 -0.015 0.000 1.046 399 Y CB 2.115 40.698 38.460 0.205 0.000 1.226 399 Y HN 0.487 nan 8.280 nan 0.000 0.445 400 M N 6.266 125.624 119.600 -0.403 0.000 2.035 400 M HA 0.239 4.720 4.480 0.000 0.000 0.286 400 M C -0.999 175.072 176.300 -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 33.976 32.600 -0.194 0.000 1.557 400 M HN 0.714 nan 8.290 nan 0.000 0.426 401 E N 3.223 123.267 120.200 -0.259 0.000 2.384 401 E HA -0.003 4.347 4.350 0.000 0.000 0.266 401 E C -0.859 175.791 176.600 0.084 0.000 1.012 401 E CA -0.290 56.026 56.400 -0.139 0.000 0.901 401 E CB 0.887 30.550 29.700 -0.061 0.000 0.967 401 E HN 0.672 nan 8.360 nan 0.000 0.435 402 W N 4.748 126.061 121.300 0.022 0.000 2.303 402 W HA 0.213 4.873 4.660 0.000 0.000 0.318 402 W C -0.533 176.088 176.519 0.170 0.000 1.362 402 W CA 0.334 57.751 57.345 0.120 0.000 1.234 402 W CB 0.359 29.970 29.460 0.252 0.000 1.248 402 W HN 0.754 nan 8.180 nan 0.000 0.546 403 S N 4.262 119.281 115.700 -1.135 0.000 3.131 403 S HA -0.283 4.187 4.470 0.000 0.000 0.767 403 S C 0.281 174.682 174.600 -0.332 0.000 0.744 403 S CA 0.187 57.771 58.200 -1.027 0.000 1.466 403 S CB -0.786 61.811 63.200 -1.005 0.000 1.035 403 S HN 0.755 nan 8.310 nan 0.000 0.730 404 L N 6.286 127.392 121.223 -0.196 0.000 2.093 404 L HA 0.321 4.662 4.340 0.000 0.000 0.208 404 L C 0.904 177.768 176.870 -0.010 0.000 1.085 404 L CA 2.350 57.190 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 -2.354 117.196 119.600 -0.084 0.000 2.593 405 M HA 0.456 4.936 4.480 0.000 0.000 0.290 405 M C -1.265 174.985 176.300 -0.083 0.000 1.244 405 M CA -0.958 54.297 55.300 -0.076 0.000 0.857 405 M CB 1.306 33.859 32.600 -0.078 0.000 1.738 405 M HN -0.280 nan 8.290 nan 0.000 0.461 406 D N 2.911 123.271 120.400 -0.067 0.000 2.472 406 D HA 0.274 4.915 4.640 0.000 0.000 0.237 406 D C -0.667 175.727 176.300 0.157 0.000 1.141 406 D CA 0.755 54.771 54.000 0.027 0.000 0.875 406 D CB 0.397 41.164 40.800 -0.054 0.000 1.192 406 D HN 0.778 nan 8.370 nan 0.000 0.450 407 N N -0.290 118.542 118.700 0.221 0.000 3.316 407 N HA 0.281 5.022 4.740 0.000 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 0.000 0.000 0.357 408 F C 0.702 176.061 175.800 -0.735 0.000 1.166 408 F CA -0.384 57.125 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 0.140 4.491 4.350 0.000 0.000 0.315 409 E C -0.130 176.056 176.600 -0.689 0.000 1.523 409 E CA 0.088 56.110 56.400 -0.630 0.000 1.704 409 E CB -0.593 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 0.581 121.280 121.300 -1.002 0.000 2.259 410 W HA -0.478 4.183 4.660 0.000 0.000 0.293 410 W C 1.895 178.135 176.519 -0.466 0.000 1.351 410 W CA 1.108 57.938 57.345 -0.858 0.000 1.295 410 W CB -1.707 27.412 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 0.000 0.000 0.220 411 A C 1.633 179.310 177.584 0.155 0.000 1.159 411 A CA 1.994 54.285 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 -0.638 119.584 120.200 0.037 0.000 2.427 412 E HA 0.206 4.556 4.350 0.000 0.000 0.196 412 E C 1.443 177.946 176.600 -0.162 0.000 1.028 412 E CA 0.656 57.042 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 1.010 109.562 108.800 -0.414 0.000 2.539 413 G HA2 -0.345 3.615 3.960 0.000 0.000 0.256 413 G HA3 -0.345 3.615 3.960 0.000 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 2.005 122.166 120.300 -0.231 0.000 2.482 414 Y HA 0.327 4.878 4.550 0.000 0.000 0.270 414 Y C 2.805 178.639 175.900 -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 0.175 109.002 108.800 0.045 0.000 2.450 415 G HA2 -0.154 3.807 3.960 0.000 0.000 0.220 415 G HA3 -0.154 3.807 3.960 0.000 0.000 0.220 415 G C 0.880 175.809 174.900 0.048 0.000 1.130 415 G CA 0.495 45.634 45.100 0.066 0.000 0.760 415 G HN 0.033 nan 8.290 nan 0.000 0.557 416 M N 1.116 120.727 119.600 0.019 0.000 2.108 416 M HA 0.389 4.869 4.480 0.000 0.000 0.354 416 M C -0.294 176.051 176.300 0.074 0.000 1.229 416 M CA -0.155 55.141 55.300 -0.005 0.000 1.081 416 M CB 1.439 34.036 32.600 -0.005 0.000 1.606 416 M HN 0.001 nan 8.290 nan 0.000 0.467 417 R N 2.337 122.832 120.500 -0.008 0.000 2.255 417 R HA 0.396 4.736 4.340 0.000 0.000 0.326 417 R C -0.254 176.009 176.300 -0.061 0.000 0.986 417 R CA -0.174 55.952 56.100 0.044 0.000 0.847 417 R CB 1.032 31.351 30.300 0.032 0.000 1.111 417 R HN 0.560 nan 8.270 nan 0.000 0.452 418 F N 0.177 120.112 119.950 -0.025 0.000 2.706 418 F HA 0.252 4.779 4.527 0.000 0.000 0.308 418 F C 1.531 177.294 175.800 -0.062 0.000 1.095 418 F CA -0.280 57.711 58.000 -0.016 0.000 1.244 418 F CB 0.929 39.993 39.000 0.107 0.000 1.063 418 F HN 0.617 nan 8.300 nan 0.000 0.582 419 G N 0.047 108.894 108.800 0.079 0.000 2.537 419 G HA2 0.362 4.322 3.960 0.000 0.000 0.273 419 G HA3 0.362 4.322 3.960 0.000 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 0.009 0.000 0.881 419 G HN 0.170 nan 8.290 nan 0.000 0.535 420 L N -0.209 121.063 121.223 0.082 0.000 2.375 420 L HA 0.142 4.482 4.340 0.000 0.000 0.215 420 L C 0.267 177.211 176.870 0.123 0.000 1.108 420 L CA 0.303 55.242 54.840 0.165 0.000 0.830 420 L CB 0.069 42.295 42.059 0.279 0.000 0.959 420 L HN 0.103 nan 8.230 nan 0.000 0.457 421 V N -0.231 119.703 119.914 0.033 0.000 2.409 421 V HA 0.210 4.330 4.120 0.000 0.000 0.291 421 V C -0.120 175.933 176.094 -0.070 0.000 1.020 421 V CA -0.820 61.428 62.300 -0.087 0.000 0.848 421 V CB 1.401 33.134 31.823 -0.149 0.000 0.990 421 V HN 0.126 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 4.985 4.556 0.000 0.000 0.328 422 H C -1.224 173.974 175.328 -0.217 0.000 1.067 422 H CA 0.051 56.004 56.048 -0.159 0.000 1.447 422 H CB 1.547 31.223 29.762 -0.144 0.000 1.469 422 H HN 0.405 nan 8.280 nan 0.000 0.544 423 V N 6.602 126.053 119.914 -0.771 0.000 2.444 423 V HA 0.032 4.152 4.120 0.000 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 1.567 33.025 31.823 -0.608 0.000 0.992 423 V HN 0.779 nan 8.190 nan 0.000 0.426 424 D N 3.812 123.912 120.400 -0.500 0.000 2.365 424 D HA 0.135 4.775 4.640 0.000 0.000 0.237 424 D C 0.378 176.457 176.300 -0.369 0.000 1.190 424 D CA -0.185 53.619 54.000 -0.327 0.000 0.867 424 D CB 0.980 41.751 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 0.000 0.000 0.291 425 Y C 1.929 177.722 175.900 -0.179 0.000 1.143 425 Y CA 0.539 58.488 58.100 -0.253 0.000 1.289 425 Y CB 0.050 38.257 38.460 -0.422 0.000 0.983 425 Y HN 0.403 nan 8.280 nan 0.000 0.556 426 D N -1.220 119.180 120.400 0.001 0.000 2.183 426 D HA -0.072 4.568 4.640 0.000 0.000 0.205 426 D C 2.035 178.323 176.300 -0.019 0.000 0.962 426 D CA 1.894 55.892 54.000 -0.003 0.000 0.849 426 D CB -0.272 40.533 40.800 0.008 0.000 0.978 426 D HN 0.437 nan 8.370 nan 0.000 0.488 427 T N -2.042 112.491 114.554 -0.035 0.000 3.023 427 T HA 0.197 4.547 4.350 0.000 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 0.302 121.479 121.223 -0.076 0.000 4.367 428 L HA -0.147 4.193 4.340 0.000 0.000 0.424 428 L C -0.081 176.733 176.870 -0.093 0.000 1.152 428 L CA -0.213 54.573 54.840 -0.090 0.000 0.974 428 L CB -2.119 39.912 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 0.000 0.000 0.286 429 V C 1.034 177.076 176.094 -0.086 0.000 1.044 429 V CA 0.039 62.296 62.300 -0.072 0.000 1.026 429 V CB 1.359 33.152 31.823 -0.050 0.000 0.981 429 V HN 0.186 nan 8.190 nan 0.000 0.480 430 R N 3.004 123.450 120.500 -0.089 0.000 2.294 430 R HA 0.622 4.962 4.340 0.000 0.000 0.319 430 R C -0.709 175.528 176.300 -0.105 0.000 0.984 430 R CA -0.426 55.610 56.100 -0.107 0.000 0.861 430 R CB 1.504 31.727 30.300 -0.127 0.000 1.104 430 R HN 0.697 nan 8.270 nan 0.000 0.451 431 T N 4.393 118.894 114.554 -0.088 0.000 2.847 431 T HA 0.283 4.633 4.350 0.000 0.000 0.291 431 T C -2.585 172.002 174.700 -0.188 0.000 0.998 431 T CA -1.776 60.253 62.100 -0.119 0.000 0.967 431 T CB 1.970 70.782 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 -0.018 177.087 177.300 -0.325 0.000 1.205 432 P CA -0.221 62.520 63.100 -0.598 0.000 0.765 432 P CB 0.561 31.587 31.700 -1.123 0.000 0.828 433 K N 2.154 122.448 120.400 -0.177 0.000 2.117 433 K HA 0.117 4.437 4.320 0.000 0.000 0.240 433 K C 0.820 177.446 176.600 0.043 0.000 1.031 433 K CA -0.454 55.811 56.287 -0.035 0.000 0.909 433 K CB 0.240 32.759 32.500 0.032 0.000 1.097 433 K HN 0.305 nan 8.250 nan 0.000 0.492 434 D N 0.286 120.772 120.400 0.145 0.000 2.178 434 D HA -0.137 4.503 4.640 0.000 0.000 0.201 434 D C 1.860 178.345 176.300 0.309 0.000 0.980 434 D CA 1.449 55.625 54.000 0.294 0.000 0.842 434 D CB -0.211 40.738 40.800 0.248 0.000 0.948 434 D HN 0.515 nan 8.370 nan 0.000 0.472 435 S N -0.230 115.605 115.700 0.226 0.000 2.399 435 S HA -0.188 4.282 4.470 0.000 0.000 0.231 435 S C 1.998 176.823 174.600 0.375 0.000 1.022 435 S CA 0.362 58.734 58.200 0.287 0.000 0.983 435 S CB -0.804 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 2.084 122.073 119.950 0.065 0.000 2.051 436 F HA -0.104 4.423 4.527 0.000 0.000 0.296 436 F C 2.119 177.920 175.800 0.001 0.000 1.122 436 F CA 1.436 59.412 58.000 -0.039 0.000 1.201 436 F CB -0.564 38.237 39.000 -0.331 0.000 0.978 436 F HN 0.099 nan 8.300 nan 0.000 0.472 437 Y N -1.400 119.131 120.300 0.384 0.000 2.274 437 Y HA -0.217 4.333 4.550 0.000 0.000 0.290 437 Y C 2.130 178.094 175.900 0.107 0.000 1.145 437 Y CA 1.319 59.541 58.100 0.204 0.000 1.203 437 Y CB -1.484 37.111 38.460 0.225 0.000 0.984 437 Y HN 0.392 nan 8.280 nan 0.000 0.533 438 W N -0.547 120.856 121.300 0.172 0.000 2.378 438 W HA -0.282 4.379 4.660 0.000 0.000 0.313 438 W C 2.362 178.899 176.519 0.030 0.000 1.197 438 W CA 1.749 59.149 57.345 0.091 0.000 1.304 438 W CB -1.062 28.466 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 -0.254 4.297 4.550 0.000 0.000 0.287 439 Y C 2.575 178.159 175.900 -0.527 0.000 1.156 439 Y CA 2.476 60.361 58.100 -0.358 0.000 1.182 439 Y CB -0.993 37.449 38.460 -0.030 0.000 0.979 439 Y HN 0.106 nan 8.280 nan 0.000 0.521 440 K N -0.574 119.556 120.400 -0.451 0.000 2.032 440 K HA -0.150 4.170 4.320 0.000 0.000 0.209 440 K C 2.327 178.612 176.600 -0.525 0.000 1.048 440 K CA 1.639 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 0.410 108.932 108.800 -0.463 0.000 2.408 441 G HA2 -0.181 3.780 3.960 0.000 0.000 0.217 441 G HA3 -0.181 3.780 3.960 0.000 0.000 0.217 441 G C 1.480 175.961 174.900 -0.698 0.000 1.150 441 G CA 0.837 45.643 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 -0.148 3.973 4.120 0.000 0.000 0.247 442 V C 2.777 178.166 176.094 -1.174 0.000 1.051 442 V CA 1.483 63.163 62.300 -1.033 0.000 1.036 442 V CB -0.379 30.740 31.823 -1.174 0.000 0.654 442 V HN 0.397 nan 8.190 nan 0.000 0.451 443 I N -0.051 119.732 120.570 -1.312 0.000 2.226 443 I HA -0.233 3.937 4.170 0.000 0.000 0.245 443 I C 2.721 178.395 176.117 -0.738 0.000 1.100 443 I CA 1.793 62.276 61.300 -1.360 0.000 1.374 443 I CB -0.474 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 0.727 116.081 115.700 -0.576 0.000 2.356 444 S HA -0.167 4.303 4.470 0.000 0.000 0.223 444 S C 2.220 176.618 174.600 -0.336 0.000 1.032 444 S CA 1.380 59.360 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 -0.286 119.905 120.500 -0.515 0.000 2.066 445 R HA 0.084 4.424 4.340 0.000 0.000 0.232 445 R C 1.906 177.970 176.300 -0.395 0.000 1.131 445 R CA 0.941 56.650 56.100 -0.652 0.000 0.955 445 R CB -0.449 29.026 30.300 -1.374 0.000 0.851 445 R HN 0.599 nan 8.270 nan 0.000 0.432 446 G N -0.761 107.845 108.800 -0.324 0.000 2.175 446 G HA2 -0.181 3.780 3.960 0.000 0.000 0.244 446 G HA3 -0.181 3.780 3.960 0.000 0.000 0.244 446 G C -0.178 174.965 174.900 0.404 0.000 0.982 446 G CA 0.319 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 -2.068 119.316 121.300 0.140 0.000 3.039 447 W HA 0.819 5.480 4.660 0.000 0.000 0.354 447 W C -1.735 174.867 176.519 0.138 0.000 1.206 447 W CA -1.752 55.725 57.345 0.220 0.000 1.134 447 W CB 1.006 30.537 29.460 0.118 0.000 1.493 447 W HN 0.446 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 0.000 0.000 0.270 448 L C -1.126 176.059 176.870 0.525 0.000 0.972 448 L CA -0.258 54.824 54.840 0.404 0.000 0.836 448 L CB 1.486 43.790 42.059 0.409 0.000 1.255 448 L HN 0.413 nan 8.230 nan 0.000 0.404 449 D N 5.090 125.757 120.400 0.445 0.000 2.500 449 D HA 0.382 5.022 4.640 0.000 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 0.352 nan 8.370 nan 0.000 0.518 450 L N 0.000 121.423 121.223 0.333 0.000 2.949 450 L HA 0.000 4.340 4.340 0.000 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