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 3ifc_1_D DATA FIRST_RESID 9 DATA SEQUENCE DMLTLTRYVM EKGRQAKGTG ELTQLLNSML TAIKAISSAV RKAGLAHLYG DATA SEQUENCE IAGXXXXXXX XVKKLDVLSN SLVINMLQSS YSTCVLVSEE NKDAIITAKE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LASIGTIFAI YRKTSXDEPS EKDALQCGRN DATA SEQUENCE IVAAGYALYG SATLVALSTG QGVDLFMLDP ALGEFVLVEK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKY FDAATTEYVQ KKKFPEDGSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANQ KSPKGKLRLL YECNPVAYII EQAGGLATTG TQPVLDVKPE DATA SEQUENCE AIHQRVPLIL GSPEDVQEYL TCVQKNQA 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.353 176.300 0.089 0.000 2.045 9 D CA 0.000 54.043 54.000 0.071 0.000 0.868 9 D CB 0.000 40.849 40.800 0.082 0.000 0.688 10 M N 0.697 120.380 119.600 0.139 0.000 2.374 10 M HA 0.152 4.632 4.480 0.000 0.000 0.264 10 M C 1.980 178.367 176.300 0.146 0.000 1.067 10 M CA 0.751 56.142 55.300 0.151 0.000 1.103 10 M CB -0.578 32.152 32.600 0.216 0.000 1.402 10 M HN 0.562 nan 8.290 nan 0.000 0.444 11 L N -0.793 120.513 121.223 0.139 0.000 3.370 11 L HA -0.271 4.069 4.340 0.000 0.000 0.308 11 L C 0.604 177.564 176.870 0.151 0.000 4.222 11 L CA 2.411 57.314 54.840 0.106 0.000 1.163 11 L CB -1.983 40.121 42.059 0.075 0.000 3.373 11 L HN 0.496 nan 8.230 nan 0.000 0.809 12 T N -1.208 113.443 114.554 0.163 0.000 2.922 12 T HA 0.430 4.780 4.350 0.000 0.000 0.285 12 T C 1.078 175.912 174.700 0.223 0.000 1.005 12 T CA -0.011 62.198 62.100 0.181 0.000 1.061 12 T CB 1.997 70.938 68.868 0.120 0.000 1.007 12 T HN 0.324 nan 8.240 nan 0.000 0.502 13 L N 2.586 123.915 121.223 0.176 0.000 2.042 13 L HA -0.029 4.311 4.340 0.000 0.000 0.210 13 L C 2.602 179.469 176.870 -0.005 0.000 1.076 13 L CA 2.192 56.987 54.840 -0.076 0.000 0.749 13 L CB -1.692 40.129 42.059 -0.397 0.000 0.893 13 L HN 1.000 nan 8.230 nan 0.000 0.432 14 T N -0.290 114.283 114.554 0.031 0.000 2.635 14 T HA -0.240 4.110 4.350 0.000 0.000 0.267 14 T C 2.005 176.732 174.700 0.046 0.000 1.040 14 T CA 1.875 63.988 62.100 0.023 0.000 1.156 14 T CB -0.220 68.665 68.868 0.029 0.000 0.863 14 T HN 0.375 nan 8.240 nan 0.000 0.430 15 R N -0.631 119.920 120.500 0.084 0.000 2.075 15 R HA -0.032 4.308 4.340 0.000 0.000 0.232 15 R C 2.339 178.703 176.300 0.106 0.000 1.126 15 R CA 1.183 57.332 56.100 0.082 0.000 0.963 15 R CB -0.489 29.863 30.300 0.088 0.000 0.858 15 R HN 0.454 nan 8.270 nan 0.000 0.435 16 Y N 1.342 121.670 120.300 0.046 0.000 2.114 16 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 16 Y C 2.219 178.133 175.900 0.023 0.000 1.143 16 Y CA 1.506 59.649 58.100 0.072 0.000 1.135 16 Y CB -0.279 38.294 38.460 0.189 0.000 0.980 16 Y HN -0.249 nan 8.280 nan 0.000 0.499 17 V N 0.207 120.193 119.914 0.120 0.000 2.407 17 V HA -0.351 3.769 4.120 0.000 0.000 0.248 17 V C 2.346 178.406 176.094 -0.057 0.000 1.055 17 V CA 2.134 64.434 62.300 0.001 0.000 1.049 17 V CB -0.724 31.079 31.823 -0.033 0.000 0.662 17 V HN 0.551 nan 8.190 nan 0.000 0.455 18 M N 0.262 119.840 119.600 -0.037 0.000 2.132 18 M HA -0.124 4.356 4.480 0.000 0.000 0.263 18 M C 1.897 178.161 176.300 -0.061 0.000 1.065 18 M CA 1.888 57.164 55.300 -0.040 0.000 1.122 18 M CB -0.474 32.114 32.600 -0.020 0.000 1.365 18 M HN 0.246 nan 8.290 nan 0.000 0.411 19 E N 0.149 120.298 120.200 -0.086 0.000 2.072 19 E HA -0.124 4.226 4.350 0.000 0.000 0.191 19 E C 1.844 178.357 176.600 -0.145 0.000 0.985 19 E CA 1.322 57.656 56.400 -0.109 0.000 0.801 19 E CB -0.120 29.506 29.700 -0.125 0.000 0.750 19 E HN 0.356 nan 8.360 nan 0.000 0.452 20 K N -0.462 119.806 120.400 -0.220 0.000 2.209 20 K HA -0.058 4.262 4.320 0.000 0.000 0.204 20 K C 2.026 178.568 176.600 -0.098 0.000 1.048 20 K CA 1.137 57.310 56.287 -0.190 0.000 0.940 20 K CB -0.486 31.873 32.500 -0.235 0.000 0.729 20 K HN 0.272 nan 8.250 nan 0.000 0.451 21 G N 1.165 109.918 108.800 -0.078 0.000 2.394 21 G HA2 -0.209 3.751 3.960 0.000 0.000 0.215 21 G HA3 -0.209 3.751 3.960 0.000 0.000 0.215 21 G C 1.646 176.525 174.900 -0.035 0.000 1.165 21 G CA 0.148 45.220 45.100 -0.047 0.000 0.784 21 G HN 0.243 nan 8.290 nan 0.000 0.535 22 R N -0.032 120.443 120.500 -0.041 0.000 2.083 22 R HA -0.077 4.263 4.340 0.000 0.000 0.237 22 R C 2.750 179.032 176.300 -0.030 0.000 1.137 22 R CA 1.569 57.650 56.100 -0.031 0.000 0.951 22 R CB -0.430 29.851 30.300 -0.033 0.000 0.851 22 R HN 0.379 nan 8.270 nan 0.000 0.434 23 Q N -0.040 119.734 119.800 -0.044 0.000 2.077 23 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 23 Q C 1.992 177.978 176.000 -0.024 0.000 0.989 23 Q CA 1.902 57.682 55.803 -0.039 0.000 0.853 23 Q CB -0.141 28.562 28.738 -0.059 0.000 0.907 23 Q HN 0.414 nan 8.270 nan 0.000 0.418 24 A N 0.226 123.033 122.820 -0.022 0.000 2.206 24 A HA -0.056 4.264 4.320 0.000 0.000 0.211 24 A C 0.374 177.959 177.584 0.003 0.000 1.158 24 A CA 0.544 52.578 52.037 -0.005 0.000 0.761 24 A CB -0.068 18.932 19.000 -0.001 0.000 0.801 24 A HN 0.372 nan 8.150 nan 0.000 0.473 25 K N -1.086 119.312 120.400 -0.002 0.000 3.071 25 K HA -0.157 4.163 4.320 0.000 0.000 0.265 25 K C 0.619 177.226 176.600 0.012 0.000 1.060 25 K CA 0.207 56.496 56.287 0.003 0.000 0.767 25 K CB -2.123 30.381 32.500 0.005 0.000 1.241 25 K HN 0.675 nan 8.250 nan 0.000 0.486 26 G N 0.279 109.086 108.800 0.013 0.000 2.636 26 G HA2 0.178 4.138 3.960 0.000 0.000 0.246 26 G HA3 0.178 4.138 3.960 0.000 0.000 0.246 26 G C 1.017 175.932 174.900 0.026 0.000 1.216 26 G CA 0.097 45.215 45.100 0.028 0.000 0.854 26 G HN 0.320 nan 8.290 nan 0.000 0.572 27 T N -2.543 112.035 114.554 0.040 0.000 3.169 27 T HA 0.346 4.696 4.350 0.000 0.000 0.250 27 T C 1.747 176.464 174.700 0.029 0.000 1.111 27 T CA 0.870 62.990 62.100 0.032 0.000 1.010 27 T CB -0.029 68.862 68.868 0.039 0.000 0.984 27 T HN 2.090 nan 8.240 nan 0.000 0.537 28 G N 1.081 109.897 108.800 0.027 0.000 2.176 28 G HA2 -0.307 3.653 3.960 0.000 0.000 0.253 28 G HA3 -0.307 3.653 3.960 0.000 0.000 0.253 28 G C 0.594 175.509 174.900 0.025 0.000 0.979 28 G CA 0.485 45.593 45.100 0.013 0.000 0.641 28 G HN 0.558 nan 8.290 nan 0.000 0.530 29 E N -0.600 119.642 120.200 0.070 0.000 2.047 29 E HA -0.026 4.324 4.350 0.000 0.000 0.191 29 E C 2.492 179.118 176.600 0.043 0.000 0.987 29 E CA 1.366 57.836 56.400 0.116 0.000 0.799 29 E CB -0.112 29.725 29.700 0.228 0.000 0.752 29 E HN 0.475 nan 8.360 nan 0.000 0.449 30 L N 0.713 121.915 121.223 -0.036 0.000 2.093 30 L HA -0.109 4.231 4.340 0.000 0.000 0.208 30 L C 2.236 178.995 176.870 -0.185 0.000 1.085 30 L CA 1.803 56.460 54.840 -0.305 0.000 0.755 30 L CB -0.695 41.140 42.059 -0.372 0.000 0.904 30 L HN 0.094 nan 8.230 nan 0.000 0.435 31 T N -0.717 113.778 114.554 -0.099 0.000 2.684 31 T HA -0.196 4.154 4.350 0.000 0.000 0.267 31 T C 1.821 176.474 174.700 -0.079 0.000 1.036 31 T CA 1.491 63.542 62.100 -0.081 0.000 1.148 31 T CB -0.150 68.687 68.868 -0.051 0.000 0.863 31 T HN 0.386 nan 8.240 nan 0.000 0.436 32 Q N 0.216 119.984 119.800 -0.053 0.000 2.124 32 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 32 Q C 2.386 178.345 176.000 -0.068 0.000 0.977 32 Q CA 0.845 56.623 55.803 -0.042 0.000 0.850 32 Q CB -0.571 28.166 28.738 -0.001 0.000 0.901 32 Q HN 0.360 nan 8.270 nan 0.000 0.429 33 L N 0.673 121.838 121.223 -0.097 0.000 1.994 33 L HA -0.146 4.194 4.340 0.000 0.000 0.208 33 L C 2.180 178.934 176.870 -0.194 0.000 1.071 33 L CA 1.529 56.286 54.840 -0.139 0.000 0.745 33 L CB -0.927 41.016 42.059 -0.194 0.000 0.892 33 L HN 0.143 nan 8.230 nan 0.000 0.431 34 L N -0.349 120.752 121.223 -0.203 0.000 2.012 34 L HA -0.264 4.076 4.340 0.000 0.000 0.210 34 L C 2.382 179.127 176.870 -0.209 0.000 1.073 34 L CA 1.405 56.111 54.840 -0.224 0.000 0.748 34 L CB -0.930 41.022 42.059 -0.177 0.000 0.891 34 L HN 0.367 nan 8.230 nan 0.000 0.431 35 N N -0.273 118.339 118.700 -0.146 0.000 2.094 35 N HA -0.169 4.571 4.740 0.000 0.000 0.191 35 N C 2.038 177.478 175.510 -0.117 0.000 1.023 35 N CA 1.718 54.700 53.050 -0.112 0.000 0.857 35 N CB -0.396 38.048 38.487 -0.072 0.000 1.013 35 N HN 0.219 nan 8.380 nan 0.000 0.426 36 S N 0.820 116.445 115.700 -0.125 0.000 2.356 36 S HA -0.109 4.361 4.470 0.000 0.000 0.223 36 S C 1.929 176.420 174.600 -0.182 0.000 1.032 36 S CA 1.026 59.152 58.200 -0.124 0.000 1.005 36 S CB -0.179 62.955 63.200 -0.110 0.000 0.867 36 S HN 0.262 nan 8.310 nan 0.000 0.449 37 M N 1.311 120.747 119.600 -0.274 0.000 2.117 37 M HA 0.005 4.485 4.480 0.000 0.000 0.262 37 M C 1.448 177.561 176.300 -0.311 0.000 1.065 37 M CA 1.346 56.409 55.300 -0.396 0.000 1.114 37 M CB -0.484 31.705 32.600 -0.684 0.000 1.361 37 M HN 0.144 nan 8.290 nan 0.000 0.408 38 L N -0.480 120.588 121.223 -0.258 0.000 2.141 38 L HA -0.108 4.232 4.340 0.000 0.000 0.209 38 L C 2.303 179.175 176.870 0.003 0.000 1.094 38 L CA 1.692 56.442 54.840 -0.151 0.000 0.763 38 L CB -2.033 39.919 42.059 -0.179 0.000 0.908 38 L HN 0.338 nan 8.230 nan 0.000 0.437 39 T N -0.198 114.336 114.554 -0.033 0.000 2.777 39 T HA -0.128 4.222 4.350 0.000 0.000 0.266 39 T C 2.027 176.720 174.700 -0.012 0.000 1.040 39 T CA 1.220 63.317 62.100 -0.005 0.000 1.141 39 T CB -0.221 68.629 68.868 -0.030 0.000 0.868 39 T HN 0.394 nan 8.240 nan 0.000 0.444 40 A N 1.287 124.071 122.820 -0.060 0.000 1.892 40 A HA -0.089 4.231 4.320 0.000 0.000 0.218 40 A C 2.279 179.864 177.584 0.001 0.000 1.188 40 A CA 1.444 53.442 52.037 -0.064 0.000 0.631 40 A CB -0.873 18.041 19.000 -0.143 0.000 0.822 40 A HN 0.521 nan 8.150 nan 0.000 0.447 41 I N -0.584 120.015 120.570 0.047 0.000 2.226 41 I HA -0.276 3.894 4.170 0.000 0.000 0.245 41 I C 2.485 178.755 176.117 0.255 0.000 1.100 41 I CA 1.573 62.994 61.300 0.201 0.000 1.374 41 I CB -0.238 37.880 38.000 0.196 0.000 1.057 41 I HN 0.299 nan 8.210 nan 0.000 0.413 42 K N 0.737 121.262 120.400 0.209 0.000 2.063 42 K HA -0.172 4.148 4.320 0.000 0.000 0.208 42 K C 2.239 178.857 176.600 0.030 0.000 1.048 42 K CA 1.579 57.933 56.287 0.111 0.000 0.928 42 K CB -0.280 32.254 32.500 0.056 0.000 0.713 42 K HN 0.329 nan 8.250 nan 0.000 0.442 43 A N 1.355 124.182 122.820 0.011 0.000 1.930 43 A HA -0.122 4.198 4.320 0.000 0.000 0.217 43 A C 2.101 179.650 177.584 -0.058 0.000 1.175 43 A CA 1.185 53.207 52.037 -0.025 0.000 0.627 43 A CB -0.474 18.509 19.000 -0.028 0.000 0.815 43 A HN 0.163 nan 8.150 nan 0.000 0.443 44 I N -1.020 119.510 120.570 -0.066 0.000 2.252 44 I HA -0.193 3.977 4.170 0.000 0.000 0.245 44 I C 2.806 178.706 176.117 -0.361 0.000 1.102 44 I CA 1.336 62.529 61.300 -0.179 0.000 1.385 44 I CB -0.277 37.634 38.000 -0.147 0.000 1.064 44 I HN 0.377 nan 8.210 nan 0.000 0.414 45 S N 0.013 115.528 115.700 -0.309 0.000 2.365 45 S HA -0.279 4.191 4.470 0.000 0.000 0.225 45 S C 2.306 176.815 174.600 -0.152 0.000 1.039 45 S CA 2.236 60.279 58.200 -0.263 0.000 1.033 45 S CB -0.372 62.881 63.200 0.087 0.000 0.887 45 S HN 0.486 nan 8.310 nan 0.000 0.447 46 S N 0.559 116.203 115.700 -0.094 0.000 2.356 46 S HA -0.048 4.422 4.470 0.000 0.000 0.223 46 S C 2.074 176.632 174.600 -0.070 0.000 1.032 46 S CA 1.542 59.703 58.200 -0.065 0.000 1.005 46 S CB -0.771 62.399 63.200 -0.049 0.000 0.867 46 S HN 0.682 nan 8.310 nan 0.000 0.449 47 A N 0.661 123.427 122.820 -0.090 0.000 1.898 47 A HA 0.020 4.340 4.320 0.000 0.000 0.216 47 A C 2.342 179.873 177.584 -0.087 0.000 1.181 47 A CA 1.711 53.702 52.037 -0.077 0.000 0.620 47 A CB -0.968 17.984 19.000 -0.079 0.000 0.819 47 A HN 0.465 nan 8.150 nan 0.000 0.442 48 V N -0.254 119.568 119.914 -0.155 0.000 2.427 48 V HA -0.188 3.932 4.120 0.000 0.000 0.248 48 V C 2.448 178.500 176.094 -0.069 0.000 1.051 48 V CA 2.089 64.304 62.300 -0.142 0.000 1.048 48 V CB -0.761 30.893 31.823 -0.282 0.000 0.666 48 V HN 0.430 nan 8.190 nan 0.000 0.456 49 R N 0.101 120.565 120.500 -0.061 0.000 2.339 49 R HA 0.076 4.416 4.340 0.000 0.000 0.199 49 R C 0.630 176.921 176.300 -0.015 0.000 1.018 49 R CA 0.093 56.180 56.100 -0.023 0.000 1.036 49 R CB -0.239 30.052 30.300 -0.015 0.000 0.899 49 R HN 0.265 nan 8.270 nan 0.000 0.473 50 K N -1.809 118.581 120.400 -0.016 0.000 3.299 50 K HA -0.139 4.181 4.320 0.000 0.000 0.284 50 K C -0.602 176.005 176.600 0.013 0.000 1.235 50 K CA 0.843 57.133 56.287 0.004 0.000 0.833 50 K CB -2.600 29.905 32.500 0.009 0.000 1.330 50 K HN 0.321 nan 8.250 nan 0.000 0.510 51 A N 0.256 123.078 122.820 0.003 0.000 2.548 51 A HA 0.436 4.756 4.320 0.000 0.000 0.247 51 A C 1.614 179.218 177.584 0.034 0.000 1.067 51 A CA 1.468 53.513 52.037 0.012 0.000 0.757 51 A CB -0.096 18.901 19.000 -0.005 0.000 0.996 51 A HN 1.328 nan 8.150 nan 0.000 0.504 52 G N 1.275 110.116 108.800 0.069 0.000 2.176 52 G HA2 -0.234 3.726 3.960 0.000 0.000 0.253 52 G HA3 -0.234 3.726 3.960 0.000 0.000 0.253 52 G C 0.778 175.774 174.900 0.160 0.000 0.979 52 G CA 0.614 45.790 45.100 0.127 0.000 0.641 52 G HN 1.459 nan 8.290 nan 0.000 0.530 53 L N 0.916 122.210 121.223 0.119 0.000 2.127 53 L HA 0.283 4.623 4.340 0.000 0.000 0.211 53 L C 2.962 179.951 176.870 0.198 0.000 1.089 53 L CA 3.073 58.007 54.840 0.156 0.000 0.757 53 L CB -0.513 41.600 42.059 0.091 0.000 0.899 53 L HN 0.692 nan 8.230 nan 0.000 0.434 54 A N -1.677 121.206 122.820 0.104 0.000 2.019 54 A HA -0.236 4.084 4.320 0.000 0.000 0.219 54 A C 2.143 179.722 177.584 -0.008 0.000 1.164 54 A CA 1.660 53.715 52.037 0.030 0.000 0.644 54 A CB -0.897 18.068 19.000 -0.060 0.000 0.805 54 A HN 0.672 nan 8.150 nan 0.000 0.449 55 H N -0.802 118.315 119.070 0.078 0.000 2.389 55 H HA 0.007 4.563 4.556 0.000 0.000 0.299 55 H C 2.045 177.403 175.328 0.050 0.000 1.081 55 H CA 1.503 57.583 56.048 0.053 0.000 1.345 55 H CB -0.141 29.638 29.762 0.029 0.000 1.393 55 H HN 0.420 nan 8.280 nan 0.000 0.520 56 L N 0.053 121.377 121.223 0.170 0.000 2.083 56 L HA -0.210 4.130 4.340 0.000 0.000 0.209 56 L C 1.356 178.178 176.870 -0.079 0.000 1.083 56 L CA 1.166 56.031 54.840 0.041 0.000 0.752 56 L CB -0.212 41.875 42.059 0.047 0.000 0.899 56 L HN 0.217 nan 8.230 nan 0.000 0.433 57 Y N -0.451 119.850 120.300 0.001 0.000 2.495 57 Y HA 0.272 4.822 4.550 0.000 0.000 0.293 57 Y C 1.457 177.341 175.900 -0.027 0.000 1.186 57 Y CA 0.274 58.366 58.100 -0.013 0.000 1.266 57 Y CB 0.106 38.556 38.460 -0.017 0.000 1.101 57 Y HN 0.185 nan 8.280 nan 0.000 0.517 58 G N 0.444 109.274 108.800 0.049 0.000 2.142 58 G HA2 -0.306 3.654 3.960 0.000 0.000 0.225 58 G HA3 -0.306 3.654 3.960 0.000 0.000 0.225 58 G C 1.101 175.990 174.900 -0.018 0.000 1.015 58 G CA 0.399 45.506 45.100 0.011 0.000 0.716 58 G HN 0.546 nan 8.290 nan 0.000 0.508 59 I N -0.203 120.321 120.570 -0.076 0.000 2.264 59 I HA 0.008 4.178 4.170 0.000 0.000 0.248 59 I C 2.366 178.421 176.117 -0.103 0.000 1.111 59 I CA 2.163 63.384 61.300 -0.131 0.000 1.382 59 I CB 0.032 37.872 38.000 -0.266 0.000 1.060 59 I HN 0.448 nan 8.210 nan 0.000 0.418 60 A N 0.343 123.114 122.820 -0.082 0.000 2.423 60 A HA 0.533 4.853 4.320 0.000 0.000 0.246 60 A C 0.757 178.348 177.584 0.011 0.000 1.278 60 A CA 0.445 52.479 52.037 -0.006 0.000 0.903 60 A CB -0.497 18.548 19.000 0.075 0.000 0.997 60 A HN 0.614 nan 8.150 nan 0.000 0.510 71 K N 1.273 121.682 120.400 0.014 0.000 2.217 71 K HA 0.060 4.380 4.320 0.000 0.000 0.202 71 K C 1.871 178.477 176.600 0.009 0.000 1.051 71 K CA 2.097 58.390 56.287 0.011 0.000 0.952 71 K CB -0.360 32.144 32.500 0.008 0.000 0.736 71 K HN 0.620 nan 8.250 nan 0.000 0.453 72 K N -0.322 120.082 120.400 0.007 0.000 2.057 72 K HA -0.091 4.229 4.320 0.000 0.000 0.206 72 K C 1.793 178.395 176.600 0.004 0.000 1.050 72 K CA 1.089 57.378 56.287 0.004 0.000 0.935 72 K CB -0.189 32.311 32.500 0.001 0.000 0.715 72 K HN 0.022 nan 8.250 nan 0.000 0.439 73 L N 1.622 122.848 121.223 0.005 0.000 2.083 73 L HA -0.178 4.162 4.340 0.000 0.000 0.209 73 L C 1.309 178.183 176.870 0.006 0.000 1.083 73 L CA 1.875 56.715 54.840 -0.000 0.000 0.752 73 L CB -0.424 41.634 42.059 -0.002 0.000 0.899 73 L HN 0.132 nan 8.230 nan 0.000 0.433 74 D N -1.074 119.335 120.400 0.015 0.000 2.084 74 D HA -0.152 4.488 4.640 0.000 0.000 0.194 74 D C 2.348 178.663 176.300 0.025 0.000 0.990 74 D CA 1.576 55.590 54.000 0.024 0.000 0.826 74 D CB -0.274 40.539 40.800 0.022 0.000 0.971 74 D HN 0.200 nan 8.370 nan 0.000 0.453 75 V N 1.015 120.939 119.914 0.017 0.000 2.295 75 V HA -0.219 3.901 4.120 0.000 0.000 0.246 75 V C 2.494 178.598 176.094 0.016 0.000 1.049 75 V CA 1.191 63.501 62.300 0.016 0.000 1.024 75 V CB -0.491 31.337 31.823 0.009 0.000 0.648 75 V HN 0.140 nan 8.190 nan 0.000 0.447 76 L N 0.291 121.519 121.223 0.007 0.000 1.989 76 L HA -0.158 4.182 4.340 0.000 0.000 0.211 76 L C 2.541 179.411 176.870 0.000 0.000 1.071 76 L CA 2.394 57.233 54.840 -0.001 0.000 0.749 76 L CB -0.805 41.248 42.059 -0.011 0.000 0.890 76 L HN 0.316 nan 8.230 nan 0.000 0.431 77 S N -0.213 115.490 115.700 0.006 0.000 2.368 77 S HA -0.203 4.267 4.470 0.000 0.000 0.225 77 S C 1.816 176.440 174.600 0.041 0.000 1.030 77 S CA 1.427 59.635 58.200 0.013 0.000 0.999 77 S CB -0.704 62.512 63.200 0.025 0.000 0.844 77 S HN 0.601 nan 8.310 nan 0.000 0.459 78 N N 1.438 120.181 118.700 0.073 0.000 2.120 78 N HA -0.056 4.684 4.740 0.000 0.000 0.188 78 N C 1.668 177.229 175.510 0.085 0.000 1.024 78 N CA 1.699 54.828 53.050 0.131 0.000 0.852 78 N CB -0.367 38.187 38.487 0.111 0.000 1.003 78 N HN 0.236 nan 8.380 nan 0.000 0.424 79 S N 0.090 115.814 115.700 0.040 0.000 2.383 79 S HA 0.021 4.491 4.470 0.000 0.000 0.227 79 S C 1.964 176.558 174.600 -0.011 0.000 1.026 79 S CA 0.547 58.758 58.200 0.018 0.000 0.981 79 S CB -0.267 62.938 63.200 0.008 0.000 0.818 79 S HN 0.291 nan 8.310 nan 0.000 0.472 80 L N 1.060 122.268 121.223 -0.024 0.000 2.013 80 L HA -0.144 4.196 4.340 0.000 0.000 0.212 80 L C 2.359 179.169 176.870 -0.100 0.000 1.073 80 L CA 1.122 55.931 54.840 -0.052 0.000 0.753 80 L CB -0.754 41.277 42.059 -0.048 0.000 0.890 80 L HN 0.209 nan 8.230 nan 0.000 0.432 81 V N -0.104 119.720 119.914 -0.149 0.000 2.307 81 V HA -0.269 3.851 4.120 0.000 0.000 0.245 81 V C 2.288 178.214 176.094 -0.280 0.000 1.045 81 V CA 1.774 63.875 62.300 -0.331 0.000 1.024 81 V CB -0.316 31.113 31.823 -0.657 0.000 0.651 81 V HN 0.297 nan 8.190 nan 0.000 0.449 82 I N 0.520 121.020 120.570 -0.117 0.000 2.127 82 I HA -0.260 3.910 4.170 0.000 0.000 0.241 82 I C 2.443 178.538 176.117 -0.037 0.000 1.075 82 I CA 1.726 63.021 61.300 -0.007 0.000 1.334 82 I CB -0.584 37.468 38.000 0.087 0.000 1.040 82 I HN 0.368 nan 8.210 nan 0.000 0.405 83 N N 0.370 119.047 118.700 -0.039 0.000 2.142 83 N HA -0.137 4.603 4.740 0.000 0.000 0.186 83 N C 1.876 177.355 175.510 -0.052 0.000 1.023 83 N CA 1.325 54.352 53.050 -0.038 0.000 0.852 83 N CB -0.167 38.304 38.487 -0.027 0.000 0.998 83 N HN 0.254 nan 8.380 nan 0.000 0.424 84 M N 0.897 120.451 119.600 -0.076 0.000 2.159 84 M HA -0.016 4.464 4.480 0.000 0.000 0.263 84 M C 2.207 178.454 176.300 -0.087 0.000 1.063 84 M CA 0.929 56.181 55.300 -0.081 0.000 1.110 84 M CB -1.004 31.532 32.600 -0.107 0.000 1.374 84 M HN 0.105 nan 8.290 nan 0.000 0.411 85 L N -0.812 120.342 121.223 -0.115 0.000 2.044 85 L HA -0.202 4.138 4.340 0.000 0.000 0.205 85 L C 2.524 179.362 176.870 -0.053 0.000 1.075 85 L CA 1.021 55.803 54.840 -0.097 0.000 0.747 85 L CB -0.645 41.343 42.059 -0.118 0.000 0.903 85 L HN 0.349 nan 8.230 nan 0.000 0.435 86 Q N -0.044 119.724 119.800 -0.053 0.000 2.084 86 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 86 Q C 2.211 178.142 176.000 -0.116 0.000 0.978 86 Q CA 1.911 57.669 55.803 -0.075 0.000 0.844 86 Q CB -0.187 28.511 28.738 -0.066 0.000 0.898 86 Q HN 0.554 nan 8.270 nan 0.000 0.426 87 S N 0.040 115.702 115.700 -0.063 0.000 2.607 87 S HA -0.029 4.441 4.470 0.000 0.000 0.224 87 S C 1.760 176.441 174.600 0.135 0.000 0.969 87 S CA 0.671 58.866 58.200 -0.008 0.000 0.927 87 S CB -0.085 63.136 63.200 0.035 0.000 0.772 87 S HN 0.343 nan 8.310 nan 0.000 0.533 88 S N 0.322 116.071 115.700 0.081 0.000 2.489 88 S HA 0.023 4.493 4.470 0.000 0.000 0.228 88 S C 0.686 175.454 174.600 0.279 0.000 0.995 88 S CA 0.107 58.385 58.200 0.130 0.000 0.934 88 S CB -1.197 62.025 63.200 0.037 0.000 0.771 88 S HN 0.617 nan 8.310 nan 0.000 0.522 89 Y N 0.583 120.887 120.300 0.008 0.000 4.604 89 Y HA -0.263 4.287 4.550 0.000 0.000 0.230 89 Y C 1.414 177.339 175.900 0.042 0.000 1.066 89 Y CA 0.616 58.728 58.100 0.020 0.000 1.990 89 Y CB -2.317 36.151 38.460 0.014 0.000 1.619 89 Y HN 0.377 nan 8.280 nan 0.000 0.649 90 S N -1.365 114.422 115.700 0.145 0.000 2.539 90 S HA 0.095 4.565 4.470 0.000 0.000 0.221 90 S C 0.817 175.529 174.600 0.188 0.000 0.987 90 S CA 0.458 58.767 58.200 0.181 0.000 0.929 90 S CB 0.511 63.811 63.200 0.166 0.000 0.832 90 S HN 0.515 nan 8.310 nan 0.000 0.492 91 T N -1.191 113.423 114.554 0.100 0.000 2.912 91 T HA 0.482 4.832 4.350 0.000 0.000 0.288 91 T C 0.917 175.644 174.700 0.044 0.000 1.030 91 T CA -0.559 61.597 62.100 0.094 0.000 1.020 91 T CB 1.520 70.430 68.868 0.069 0.000 1.056 91 T HN 0.238 nan 8.240 nan 0.000 0.480 92 C N 0.571 119.901 119.300 0.049 0.000 3.095 92 C HA 0.666 5.126 4.460 0.000 0.000 0.472 92 C C 0.036 175.042 174.990 0.027 0.000 1.348 92 C CA -0.387 58.643 59.018 0.021 0.000 2.206 92 C CB -0.700 27.045 27.740 0.008 0.000 3.088 92 C HN 0.678 nan 8.230 nan 0.000 0.599 93 V N 2.036 121.981 119.914 0.052 0.000 2.733 93 V HA 0.553 4.673 4.120 0.000 0.000 0.306 93 V C -0.975 175.175 176.094 0.093 0.000 1.084 93 V CA -0.228 62.103 62.300 0.052 0.000 0.905 93 V CB 1.907 33.749 31.823 0.032 0.000 1.010 93 V HN 0.382 nan 8.190 nan 0.000 0.424 94 L N 4.152 125.431 121.223 0.093 0.000 2.386 94 L HA 0.746 5.086 4.340 0.000 0.000 0.271 94 L C -0.933 175.956 176.870 0.031 0.000 0.993 94 L CA -0.961 53.968 54.840 0.148 0.000 0.819 94 L CB 2.339 44.555 42.059 0.260 0.000 1.294 94 L HN 0.352 nan 8.230 nan 0.000 0.414 95 V N 1.533 121.426 119.914 -0.035 0.000 2.384 95 V HA 0.397 4.517 4.120 0.000 0.000 0.287 95 V C -0.034 175.731 176.094 -0.549 0.000 1.020 95 V CA -0.308 61.889 62.300 -0.172 0.000 0.850 95 V CB 1.792 33.580 31.823 -0.058 0.000 0.987 95 V HN 0.807 nan 8.190 nan 0.000 0.436 96 S N 2.628 117.963 115.700 -0.608 0.000 2.501 96 S HA 0.298 4.768 4.470 0.000 0.000 0.301 96 S C 0.963 175.166 174.600 -0.661 0.000 1.096 96 S CA -0.500 57.130 58.200 -0.949 0.000 1.063 96 S CB 1.641 64.418 63.200 -0.706 0.000 1.042 96 S HN 0.860 nan 8.310 nan 0.000 0.494 97 E N 2.212 121.817 120.200 -0.991 0.000 2.219 97 E HA -0.172 4.178 4.350 0.000 0.000 0.198 97 E C 0.706 177.130 176.600 -0.294 0.000 0.998 97 E CA 1.386 57.329 56.400 -0.762 0.000 0.818 97 E CB 0.121 29.477 29.700 -0.573 0.000 0.741 97 E HN 0.681 nan 8.360 nan 0.000 0.477 98 E N 0.324 120.387 120.200 -0.229 0.000 2.442 98 E HA 0.065 4.415 4.350 0.000 0.000 0.195 98 E C 0.088 176.639 176.600 -0.082 0.000 1.030 98 E CA 0.093 56.425 56.400 -0.113 0.000 0.869 98 E CB 0.156 29.826 29.700 -0.049 0.000 0.857 98 E HN 0.242 nan 8.360 nan 0.000 0.505 99 N N 0.852 119.511 118.700 -0.069 0.000 2.321 99 N HA 0.103 4.843 4.740 0.000 0.000 0.299 99 N C 0.649 176.217 175.510 0.096 0.000 1.048 99 N CA -0.230 52.816 53.050 -0.007 0.000 0.836 99 N CB 2.349 40.832 38.487 -0.007 0.000 1.269 99 N HN -0.118 nan 8.380 nan 0.000 0.486 100 K N 0.516 120.961 120.400 0.075 0.000 2.057 100 K HA -0.062 4.258 4.320 0.000 0.000 0.207 100 K C -0.244 176.493 176.600 0.229 0.000 1.049 100 K CA 1.220 57.595 56.287 0.148 0.000 0.931 100 K CB 0.251 32.781 32.500 0.051 0.000 0.714 100 K HN 0.561 nan 8.250 nan 0.000 0.440 101 D N -0.711 119.753 120.400 0.106 0.000 2.299 101 D HA 0.244 4.884 4.640 0.000 0.000 0.243 101 D C -0.832 175.474 176.300 0.010 0.000 0.982 101 D CA -0.294 53.734 54.000 0.046 0.000 0.924 101 D CB 1.714 42.529 40.800 0.025 0.000 1.238 101 D HN 0.167 nan 8.370 nan 0.000 0.484 102 A N 1.095 123.901 122.820 -0.023 0.000 2.507 102 A HA 0.265 4.585 4.320 0.000 0.000 0.235 102 A C 0.176 177.756 177.584 -0.007 0.000 1.070 102 A CA 0.174 52.193 52.037 -0.030 0.000 0.768 102 A CB -0.076 18.903 19.000 -0.034 0.000 1.011 102 A HN 0.498 nan 8.150 nan 0.000 0.502 103 I N 1.894 122.466 120.570 0.004 0.000 2.330 103 I HA 0.254 4.424 4.170 0.000 0.000 0.289 103 I C -0.821 175.307 176.117 0.020 0.000 1.001 103 I CA -0.269 61.042 61.300 0.018 0.000 1.193 103 I CB 1.305 39.327 38.000 0.037 0.000 1.345 103 I HN 0.391 nan 8.210 nan 0.000 0.461 104 I N 5.613 126.189 120.570 0.009 0.000 2.325 104 I HA 0.143 4.313 4.170 0.000 0.000 0.291 104 I C 0.681 176.796 176.117 -0.002 0.000 1.019 104 I CA 0.226 61.529 61.300 0.004 0.000 1.302 104 I CB 1.110 39.108 38.000 -0.002 0.000 1.401 104 I HN 0.523 nan 8.210 nan 0.000 0.485 105 T N 6.063 120.614 114.554 -0.005 0.000 2.928 105 T HA 0.285 4.635 4.350 0.000 0.000 0.305 105 T C 0.561 175.237 174.700 -0.039 0.000 1.035 105 T CA -0.448 61.635 62.100 -0.028 0.000 1.145 105 T CB 0.432 69.278 68.868 -0.036 0.000 0.963 105 T HN 0.727 nan 8.240 nan 0.000 0.545 106 A N 3.160 125.948 122.820 -0.055 0.000 2.531 106 A HA 0.116 4.436 4.320 0.000 0.000 0.236 106 A C 1.750 179.299 177.584 -0.058 0.000 1.062 106 A CA -0.228 51.778 52.037 -0.051 0.000 0.760 106 A CB 0.078 19.045 19.000 -0.056 0.000 0.995 106 A HN 0.984 nan 8.150 nan 0.000 0.501 107 K N 0.923 121.303 120.400 -0.034 0.000 2.074 107 K HA -0.238 4.082 4.320 0.000 0.000 0.209 107 K C 1.424 178.013 176.600 -0.020 0.000 1.048 107 K CA 2.323 58.597 56.287 -0.022 0.000 0.926 107 K CB -0.122 32.373 32.500 -0.008 0.000 0.713 107 K HN 0.839 nan 8.250 nan 0.000 0.444 108 E N 0.460 120.647 120.200 -0.021 0.000 2.209 108 E HA -0.158 4.192 4.350 0.000 0.000 0.196 108 E C 1.252 177.829 176.600 -0.038 0.000 0.993 108 E CA 1.340 57.746 56.400 0.010 0.000 0.819 108 E CB 0.019 29.733 29.700 0.024 0.000 0.745 108 E HN 0.262 nan 8.360 nan 0.000 0.477 109 K N -0.032 120.235 120.400 -0.223 0.000 2.358 109 K HA 0.179 4.499 4.320 0.000 0.000 0.200 109 K C 0.144 176.571 176.600 -0.288 0.000 1.030 109 K CA -0.311 55.617 56.287 -0.597 0.000 1.097 109 K CB 0.566 32.683 32.500 -0.638 0.000 0.862 109 K HN -0.099 nan 8.250 nan 0.000 0.534 110 R N 0.727 121.166 120.500 -0.101 0.000 2.347 110 R HA 0.140 4.480 4.340 0.000 0.000 0.304 110 R C 0.052 176.361 176.300 0.015 0.000 1.072 110 R CA -0.005 56.072 56.100 -0.038 0.000 0.980 110 R CB 0.639 30.927 30.300 -0.021 0.000 0.986 110 R HN 0.182 nan 8.270 nan 0.000 0.448 111 G N 2.035 110.852 108.800 0.030 0.000 3.122 111 G HA2 0.137 4.097 3.960 0.000 0.000 0.180 111 G HA3 0.137 4.097 3.960 0.000 0.000 0.180 111 G C -0.333 174.569 174.900 0.003 0.000 1.279 111 G CA -0.488 44.642 45.100 0.051 0.000 0.987 111 G HN 0.644 nan 8.290 nan 0.000 0.589 112 K N -1.219 119.148 120.400 -0.054 0.000 2.358 112 K HA 0.281 4.601 4.320 0.000 0.000 0.200 112 K C -0.839 175.568 176.600 -0.321 0.000 1.030 112 K CA -0.188 55.968 56.287 -0.218 0.000 1.097 112 K CB 0.221 32.514 32.500 -0.344 0.000 0.862 112 K HN 0.323 nan 8.250 nan 0.000 0.534 113 Y N 0.751 121.076 120.300 0.043 0.000 2.419 113 Y HA 0.408 4.958 4.550 0.000 0.000 0.328 113 Y C -0.117 175.829 175.900 0.076 0.000 1.162 113 Y CA -1.077 57.059 58.100 0.059 0.000 1.174 113 Y CB 2.007 40.494 38.460 0.045 0.000 1.228 113 Y HN -0.301 nan 8.280 nan 0.000 0.473 114 V N 3.463 123.553 119.914 0.294 0.000 2.495 114 V HA 0.548 4.668 4.120 0.000 0.000 0.298 114 V C -0.879 175.396 176.094 0.301 0.000 1.031 114 V CA -0.871 61.574 62.300 0.242 0.000 0.871 114 V CB 1.631 33.578 31.823 0.206 0.000 0.988 114 V HN 0.503 nan 8.190 nan 0.000 0.432 115 V N 3.381 123.458 119.914 0.271 0.000 2.487 115 V HA 0.449 4.569 4.120 0.000 0.000 0.298 115 V C -0.355 175.959 176.094 0.366 0.000 1.028 115 V CA -0.505 61.986 62.300 0.319 0.000 0.860 115 V CB 1.814 33.803 31.823 0.277 0.000 0.991 115 V HN 0.954 nan 8.190 nan 0.000 0.427 116 C N 6.141 125.671 119.300 0.383 0.000 2.322 116 C HA 0.897 5.357 4.460 0.000 0.000 0.324 116 C C -0.305 174.936 174.990 0.418 0.000 1.284 116 C CA -0.771 58.436 59.018 0.315 0.000 1.606 116 C CB -0.244 27.696 27.740 0.334 0.000 2.251 116 C HN 0.861 nan 8.230 nan 0.000 0.502 117 F N 0.566 120.631 119.950 0.192 0.000 2.654 117 F HA 0.655 5.182 4.527 0.000 0.000 0.308 117 F C -1.168 174.629 175.800 -0.004 0.000 1.108 117 F CA -1.014 57.089 58.000 0.172 0.000 0.957 117 F CB 1.106 40.202 39.000 0.160 0.000 1.309 117 F HN 0.325 nan 8.300 nan 0.000 0.446 118 D N 3.884 124.441 120.400 0.262 0.000 2.441 118 D HA 0.378 5.019 4.640 0.000 0.000 0.231 118 D C -1.910 174.575 176.300 0.308 0.000 1.073 118 D CA -2.569 51.507 54.000 0.127 0.000 0.850 118 D CB 2.174 43.089 40.800 0.191 0.000 1.062 118 D HN 0.328 nan 8.370 nan 0.000 0.524 119 P HA -0.015 nan 4.420 nan 0.000 0.219 119 P C 0.281 177.717 177.300 0.226 0.000 1.150 119 P CA 0.247 63.542 63.100 0.324 0.000 0.814 119 P CB 0.950 32.843 31.700 0.322 0.000 0.787 120 L N 0.384 121.716 121.223 0.182 0.000 2.534 120 L HA 0.397 4.737 4.340 0.000 0.000 0.259 120 L C -1.207 175.744 176.870 0.136 0.000 1.108 120 L CA -0.606 54.334 54.840 0.166 0.000 0.905 120 L CB 0.960 43.087 42.059 0.112 0.000 1.138 120 L HN -0.284 nan 8.230 nan 0.000 0.475 121 D N 2.616 123.104 120.400 0.147 0.000 2.249 121 D HA 0.573 5.213 4.640 0.000 0.000 0.246 121 D C 1.067 177.422 176.300 0.092 0.000 1.114 121 D CA 1.186 55.254 54.000 0.112 0.000 0.854 121 D CB 1.639 42.505 40.800 0.109 0.000 1.132 121 D HN 0.780 nan 8.370 nan 0.000 0.461 122 G N 2.672 111.519 108.800 0.078 0.000 2.176 122 G HA2 -0.321 3.639 3.960 0.000 0.000 0.232 122 G HA3 -0.321 3.639 3.960 0.000 0.000 0.232 122 G C 1.138 176.077 174.900 0.065 0.000 0.986 122 G CA 0.791 45.930 45.100 0.064 0.000 0.643 122 G HN 0.639 nan 8.290 nan 0.000 0.522 123 S N 0.850 116.592 115.700 0.069 0.000 2.419 123 S HA -0.079 4.391 4.470 0.000 0.000 0.233 123 S C 2.631 177.260 174.600 0.050 0.000 1.016 123 S CA 1.941 60.177 58.200 0.059 0.000 0.974 123 S CB -0.522 62.711 63.200 0.056 0.000 0.786 123 S HN 1.792 nan 8.310 nan 0.000 0.492 124 S N 2.727 118.458 115.700 0.052 0.000 2.400 124 S HA -0.071 4.399 4.470 0.000 0.000 0.232 124 S C 1.345 175.974 174.600 0.049 0.000 1.025 124 S CA 1.134 59.364 58.200 0.049 0.000 0.993 124 S CB -0.719 62.514 63.200 0.055 0.000 0.808 124 S HN 0.572 nan 8.310 nan 0.000 0.478 125 N N 0.846 119.576 118.700 0.051 0.000 2.295 125 N HA 0.335 5.075 4.740 0.000 0.000 0.221 125 N C 0.982 176.517 175.510 0.042 0.000 1.129 125 N CA -0.012 53.066 53.050 0.047 0.000 0.836 125 N CB -0.017 38.498 38.487 0.046 0.000 1.040 125 N HN 0.503 nan 8.380 nan 0.000 0.494 126 I N 0.551 121.146 120.570 0.042 0.000 2.361 126 I HA -0.236 3.934 4.170 0.000 0.000 0.251 126 I C 0.619 176.756 176.117 0.035 0.000 1.133 126 I CA 1.344 62.667 61.300 0.039 0.000 1.413 126 I CB 0.301 38.323 38.000 0.036 0.000 1.073 126 I HN -0.066 nan 8.210 nan 0.000 0.424 127 D N 0.079 120.500 120.400 0.035 0.000 2.348 127 D HA -0.124 4.516 4.640 0.000 0.000 0.216 127 D C 1.893 178.211 176.300 0.030 0.000 0.970 127 D CA 1.075 55.096 54.000 0.033 0.000 0.889 127 D CB -0.374 40.447 40.800 0.035 0.000 0.912 127 D HN 0.575 nan 8.370 nan 0.000 0.524 128 C N -0.653 118.664 119.300 0.030 0.000 2.855 128 C HA 0.427 4.887 4.460 0.000 0.000 0.279 128 C C 1.319 176.324 174.990 0.024 0.000 1.270 128 C CA -0.598 58.435 59.018 0.026 0.000 1.702 128 C CB -1.324 26.432 27.740 0.027 0.000 1.949 128 C HN 0.327 nan 8.230 nan 0.000 0.618 129 L N -0.145 121.094 121.223 0.027 0.000 4.040 129 L HA -0.227 4.113 4.340 0.000 0.000 0.410 129 L C 1.152 178.041 176.870 0.032 0.000 1.187 129 L CA 0.307 55.164 54.840 0.029 0.000 0.956 129 L CB -2.483 39.590 42.059 0.023 0.000 2.022 129 L HN 0.681 nan 8.230 nan 0.000 0.897 130 A N 0.114 122.953 122.820 0.031 0.000 2.587 130 A HA 0.267 4.587 4.320 0.000 0.000 0.235 130 A C 1.177 178.786 177.584 0.042 0.000 1.044 130 A CA 0.901 52.955 52.037 0.029 0.000 0.754 130 A CB 0.123 19.138 19.000 0.024 0.000 0.968 130 A HN 0.358 nan 8.150 nan 0.000 0.509 131 S N 1.028 116.750 115.700 0.037 0.000 2.626 131 S HA 0.255 4.725 4.470 0.000 0.000 0.303 131 S C 0.449 175.081 174.600 0.052 0.000 1.256 131 S CA 0.970 59.199 58.200 0.049 0.000 1.069 131 S CB -0.584 62.630 63.200 0.022 0.000 0.807 131 S HN 0.707 nan 8.310 nan 0.000 0.500 132 I N -0.457 120.179 120.570 0.110 0.000 3.239 132 I HA 1.045 5.215 4.170 0.000 0.000 0.314 132 I C 0.197 176.415 176.117 0.167 0.000 1.126 132 I CA -1.304 60.077 61.300 0.135 0.000 0.973 132 I CB 2.106 40.204 38.000 0.162 0.000 1.252 132 I HN 0.621 nan 8.210 nan 0.000 0.463 133 G N 0.234 109.130 108.800 0.160 0.000 2.684 133 G HA2 0.626 4.586 3.960 0.000 0.000 0.290 133 G HA3 0.626 4.586 3.960 0.000 0.000 0.290 133 G C -1.671 173.341 174.900 0.187 0.000 1.425 133 G CA -0.508 44.615 45.100 0.038 0.000 0.822 133 G HN 0.652 nan 8.290 nan 0.000 0.482 134 T N 0.746 115.375 114.554 0.126 0.000 2.824 134 T HA 0.633 4.983 4.350 0.000 0.000 0.282 134 T C -0.315 174.542 174.700 0.261 0.000 0.993 134 T CA -0.129 62.123 62.100 0.252 0.000 0.967 134 T CB 1.050 70.106 68.868 0.314 0.000 0.960 134 T HN 0.396 nan 8.240 nan 0.000 0.441 135 I N 4.134 124.883 120.570 0.299 0.000 2.569 135 I HA 0.710 4.880 4.170 0.000 0.000 0.296 135 I C -0.988 175.351 176.117 0.371 0.000 1.028 135 I CA -1.212 60.240 61.300 0.254 0.000 1.082 135 I CB 1.751 39.865 38.000 0.191 0.000 1.264 135 I HN 0.663 nan 8.210 nan 0.000 0.429 136 F N 3.440 123.489 119.950 0.166 0.000 2.619 136 F HA 0.929 5.456 4.527 0.000 0.000 0.308 136 F C -1.101 174.744 175.800 0.075 0.000 1.097 136 F CA -0.934 57.163 58.000 0.163 0.000 0.953 136 F CB 1.463 40.525 39.000 0.103 0.000 1.287 136 F HN 0.445 nan 8.300 nan 0.000 0.446 137 A N 3.269 126.194 122.820 0.175 0.000 2.393 137 A HA 0.863 5.183 4.320 0.000 0.000 0.306 137 A C -1.449 176.143 177.584 0.014 0.000 1.050 137 A CA -0.801 51.208 52.037 -0.047 0.000 0.724 137 A CB 1.252 20.193 19.000 -0.098 0.000 1.248 137 A HN 0.806 nan 8.150 nan 0.000 0.424 138 I N 1.777 122.234 120.570 -0.188 0.000 2.433 138 I HA 0.486 4.656 4.170 0.000 0.000 0.292 138 I C -1.194 174.744 176.117 -0.297 0.000 1.001 138 I CA -0.434 60.815 61.300 -0.085 0.000 1.119 138 I CB 1.545 39.516 38.000 -0.049 0.000 1.289 138 I HN 0.674 nan 8.210 nan 0.000 0.438 139 Y N 3.949 124.335 120.300 0.144 0.000 2.562 139 Y HA 0.566 5.116 4.550 0.000 0.000 0.343 139 Y C 0.053 176.088 175.900 0.225 0.000 1.025 139 Y CA -0.885 57.298 58.100 0.138 0.000 1.082 139 Y CB 1.656 40.161 38.460 0.074 0.000 1.264 139 Y HN 0.414 nan 8.280 nan 0.000 0.478 140 R N 1.957 122.628 120.500 0.285 0.000 2.349 140 R HA 0.244 4.584 4.340 0.000 0.000 0.299 140 R C -0.438 175.874 176.300 0.020 0.000 1.027 140 R CA -0.840 55.269 56.100 0.015 0.000 0.958 140 R CB 0.776 31.048 30.300 -0.046 0.000 1.047 140 R HN 0.671 nan 8.270 nan 0.000 0.468 141 K N 3.303 123.668 120.400 -0.060 0.000 2.351 141 K HA 0.030 4.350 4.320 0.000 0.000 0.287 141 K C -0.903 175.673 176.600 -0.039 0.000 1.068 141 K CA 0.148 56.415 56.287 -0.034 0.000 0.998 141 K CB 0.448 32.920 32.500 -0.048 0.000 0.968 141 K HN 0.486 nan 8.250 nan 0.000 0.464 142 T N 2.851 117.396 114.554 -0.015 0.000 2.913 142 T HA 0.232 4.582 4.350 0.000 0.000 0.297 142 T C -0.626 174.062 174.700 -0.020 0.000 1.029 142 T CA 0.333 62.425 62.100 -0.014 0.000 1.104 142 T CB 0.902 69.769 68.868 -0.002 0.000 0.964 142 T HN 1.016 nan 8.240 nan 0.000 0.532 146 E N 0.500 120.691 120.200 -0.014 0.000 2.597 146 E HA 0.387 4.737 4.350 0.000 0.000 0.310 146 E C -2.927 173.665 176.600 -0.014 0.000 0.970 146 E CA -1.360 55.032 56.400 -0.013 0.000 0.819 146 E CB 1.839 31.532 29.700 -0.010 0.000 1.267 146 E HN 0.010 nan 8.360 nan 0.000 0.411 147 P HA 0.098 nan 4.420 nan 0.000 0.265 147 P C -0.851 176.441 177.300 -0.012 0.000 1.193 147 P CA 0.120 63.212 63.100 -0.012 0.000 0.765 147 P CB 0.998 32.693 31.700 -0.008 0.000 0.823 148 S N -0.016 115.675 115.700 -0.015 0.000 2.643 148 S HA 0.164 4.634 4.470 0.000 0.000 0.270 148 S C 0.989 175.574 174.600 -0.024 0.000 1.166 148 S CA -0.775 57.414 58.200 -0.018 0.000 0.815 148 S CB 1.519 64.707 63.200 -0.020 0.000 1.139 148 S HN 0.483 nan 8.310 nan 0.000 0.472 149 E N 0.952 121.135 120.200 -0.028 0.000 2.187 149 E HA -0.230 4.120 4.350 0.000 0.000 0.199 149 E C 1.210 177.777 176.600 -0.054 0.000 1.004 149 E CA 1.408 57.783 56.400 -0.042 0.000 0.813 149 E CB -0.192 29.482 29.700 -0.044 0.000 0.736 149 E HN 0.577 nan 8.360 nan 0.000 0.468 150 K N 0.451 120.822 120.400 -0.048 0.000 2.211 150 K HA -0.150 4.170 4.320 0.000 0.000 0.204 150 K C 1.564 178.121 176.600 -0.072 0.000 1.047 150 K CA 1.201 57.454 56.287 -0.057 0.000 0.935 150 K CB -0.119 32.355 32.500 -0.044 0.000 0.728 150 K HN 0.288 nan 8.250 nan 0.000 0.452 151 D N 0.861 121.225 120.400 -0.060 0.000 2.309 151 D HA -0.099 4.541 4.640 0.000 0.000 0.212 151 D C 1.451 177.686 176.300 -0.109 0.000 0.968 151 D CA 0.712 54.673 54.000 -0.065 0.000 0.882 151 D CB 0.177 40.958 40.800 -0.031 0.000 0.918 151 D HN 0.204 nan 8.370 nan 0.000 0.503 152 A N 0.121 122.873 122.820 -0.112 0.000 2.275 152 A HA 0.119 4.439 4.320 0.000 0.000 0.212 152 A C 1.610 179.048 177.584 -0.244 0.000 1.201 152 A CA -0.086 51.856 52.037 -0.158 0.000 0.843 152 A CB -0.083 18.872 19.000 -0.075 0.000 0.873 152 A HN 0.139 nan 8.150 nan 0.000 0.492 153 L N 0.781 121.883 121.223 -0.201 0.000 2.928 153 L HA 0.154 4.494 4.340 0.000 0.000 0.236 153 L C 0.048 176.795 176.870 -0.205 0.000 1.290 153 L CA -0.174 54.558 54.840 -0.179 0.000 1.099 153 L CB -0.272 41.719 42.059 -0.113 0.000 1.437 153 L HN 0.429 nan 8.230 nan 0.000 0.493 154 Q N -0.430 119.159 119.800 -0.351 0.000 2.227 154 Q HA 0.301 4.641 4.340 0.000 0.000 0.245 154 Q C -0.212 175.660 176.000 -0.213 0.000 0.926 154 Q CA -0.773 54.851 55.803 -0.298 0.000 0.895 154 Q CB 2.006 30.501 28.738 -0.405 0.000 1.230 154 Q HN 0.298 nan 8.270 nan 0.000 0.450 155 C N 0.921 120.191 119.300 -0.049 0.000 2.689 155 C HA 0.116 4.576 4.460 0.000 0.000 0.409 155 C C 2.007 177.101 174.990 0.174 0.000 1.293 155 C CA -0.167 58.875 59.018 0.041 0.000 2.136 155 C CB -0.127 27.644 27.740 0.051 0.000 2.719 155 C HN 1.104 nan 8.230 nan 0.000 0.644 156 G N 1.007 109.925 108.800 0.196 0.000 2.470 156 G HA2 -0.144 3.816 3.960 0.000 0.000 0.220 156 G HA3 -0.144 3.816 3.960 0.000 0.000 0.220 156 G C 1.646 176.690 174.900 0.240 0.000 1.121 156 G CA 0.241 45.502 45.100 0.267 0.000 0.766 156 G HN 0.700 nan 8.290 nan 0.000 0.553 157 R N 0.619 121.235 120.500 0.192 0.000 2.200 157 R HA -0.016 4.324 4.340 0.000 0.000 0.234 157 R C 1.263 177.672 176.300 0.182 0.000 1.127 157 R CA 0.541 56.745 56.100 0.173 0.000 0.989 157 R CB -0.480 29.891 30.300 0.119 0.000 0.869 157 R HN 0.274 nan 8.270 nan 0.000 0.459 158 N N 0.328 119.166 118.700 0.230 0.000 2.398 158 N HA 0.092 4.832 4.740 0.000 0.000 0.188 158 N C 0.278 175.886 175.510 0.164 0.000 1.122 158 N CA 0.048 53.242 53.050 0.241 0.000 0.866 158 N CB 0.175 38.840 38.487 0.296 0.000 0.970 158 N HN 0.165 nan 8.380 nan 0.000 0.462 159 I N 1.128 121.657 120.570 -0.068 0.000 2.683 159 I HA -0.103 4.067 4.170 0.000 0.000 0.286 159 I C 1.698 177.611 176.117 -0.340 0.000 1.175 159 I CA -0.164 60.786 61.300 -0.583 0.000 1.429 159 I CB 0.988 38.454 38.000 -0.889 0.000 1.371 159 I HN -0.050 nan 8.210 nan 0.000 0.569 160 V N 3.813 123.545 119.914 -0.304 0.000 2.685 160 V HA 0.445 4.565 4.120 0.000 0.000 0.244 160 V C 0.708 176.704 176.094 -0.163 0.000 1.054 160 V CA 0.884 63.115 62.300 -0.114 0.000 1.076 160 V CB -0.069 31.777 31.823 0.038 0.000 0.725 160 V HN 0.755 nan 8.190 nan 0.000 0.467 161 A N -0.727 121.915 122.820 -0.297 0.000 2.574 161 A HA 0.969 5.289 4.320 0.000 0.000 0.297 161 A C -0.657 176.722 177.584 -0.343 0.000 1.062 161 A CA -0.022 51.878 52.037 -0.228 0.000 0.686 161 A CB 1.506 20.458 19.000 -0.080 0.000 1.285 161 A HN 1.764 nan 8.150 nan 0.000 0.403 162 A N -0.069 122.560 122.820 -0.318 0.000 2.609 162 A HA 1.035 5.355 4.320 0.000 0.000 0.291 162 A C -0.100 177.144 177.584 -0.567 0.000 1.096 162 A CA 0.005 51.758 52.037 -0.473 0.000 0.684 162 A CB 1.194 19.914 19.000 -0.467 0.000 1.282 162 A HN 2.711 nan 8.150 nan 0.000 0.412 163 G N -1.341 106.782 108.800 -1.129 0.000 2.340 163 G HA2 0.684 4.644 3.960 0.000 0.000 0.299 163 G HA3 0.684 4.644 3.960 0.000 0.000 0.299 163 G C -1.669 172.773 174.900 -0.764 0.000 1.291 163 G CA 0.304 44.885 45.100 -0.866 0.000 0.841 163 G HN 2.179 nan 8.290 nan 0.000 0.500 164 Y N -2.097 118.012 120.300 -0.318 0.000 2.571 164 Y HA 0.869 5.419 4.550 0.000 0.000 0.341 164 Y C -0.311 175.538 175.900 -0.084 0.000 1.076 164 Y CA -1.623 56.393 58.100 -0.140 0.000 1.029 164 Y CB 1.374 39.758 38.460 -0.128 0.000 1.308 164 Y HN 1.266 nan 8.280 nan 0.000 0.461 165 A N 2.804 125.699 122.820 0.126 0.000 2.318 165 A HA 0.709 5.029 4.320 0.000 0.000 0.324 165 A C -1.896 175.495 177.584 -0.322 0.000 1.170 165 A CA -0.680 51.281 52.037 -0.128 0.000 0.810 165 A CB 1.124 20.001 19.000 -0.204 0.000 1.198 165 A HN 0.830 nan 8.150 nan 0.000 0.484 166 L N 3.114 124.158 121.223 -0.298 0.000 2.298 166 L HA 0.591 4.931 4.340 0.000 0.000 0.284 166 L C -1.568 175.099 176.870 -0.338 0.000 1.013 166 L CA -0.433 54.220 54.840 -0.311 0.000 0.824 166 L CB 0.564 42.509 42.059 -0.190 0.000 1.221 166 L HN 0.566 nan 8.230 nan 0.000 0.418 167 Y N 5.330 125.663 120.300 0.054 0.000 2.802 167 Y HA 0.653 5.203 4.550 0.000 0.000 0.330 167 Y C 0.918 176.837 175.900 0.032 0.000 1.193 167 Y CA -0.190 57.940 58.100 0.050 0.000 1.427 167 Y CB 0.434 38.924 38.460 0.050 0.000 1.357 167 Y HN 0.706 nan 8.280 nan 0.000 0.501 168 G N 0.339 109.204 108.800 0.108 0.000 3.247 168 G HA2 0.171 4.131 3.960 0.000 0.000 0.163 168 G HA3 0.171 4.131 3.960 0.000 0.000 0.163 168 G C 1.011 175.956 174.900 0.074 0.000 1.206 168 G CA -0.050 45.095 45.100 0.075 0.000 0.918 168 G HN 0.392 nan 8.290 nan 0.000 0.625 169 S N -0.511 115.225 115.700 0.059 0.000 2.400 169 S HA 0.298 4.768 4.470 0.000 0.000 0.232 169 S C 1.053 175.683 174.600 0.051 0.000 1.025 169 S CA 1.342 59.573 58.200 0.052 0.000 0.993 169 S CB -0.343 62.886 63.200 0.048 0.000 0.808 169 S HN 1.305 nan 8.310 nan 0.000 0.478 170 A N 0.192 123.045 122.820 0.056 0.000 2.486 170 A HA 0.721 5.041 4.320 0.000 0.000 0.289 170 A C -0.526 177.104 177.584 0.076 0.000 1.176 170 A CA -0.725 51.346 52.037 0.056 0.000 0.757 170 A CB 1.012 20.038 19.000 0.044 0.000 1.337 170 A HN 0.154 nan 8.150 nan 0.000 0.423 171 T N 1.286 115.895 114.554 0.092 0.000 2.749 171 T HA 0.529 4.879 4.350 0.000 0.000 0.287 171 T C -0.576 174.231 174.700 0.178 0.000 0.970 171 T CA 0.103 62.290 62.100 0.144 0.000 0.980 171 T CB 0.185 69.185 68.868 0.220 0.000 0.924 171 T HN 0.577 nan 8.240 nan 0.000 0.456 172 L N 4.204 125.493 121.223 0.111 0.000 2.354 172 L HA 0.847 5.187 4.340 0.000 0.000 0.269 172 L C -1.242 175.648 176.870 0.034 0.000 1.005 172 L CA -0.781 54.122 54.840 0.103 0.000 0.819 172 L CB 1.590 43.608 42.059 -0.068 0.000 1.311 172 L HN 0.346 nan 8.230 nan 0.000 0.423 173 V N 3.686 123.590 119.914 -0.016 0.000 2.495 173 V HA 0.742 4.862 4.120 0.000 0.000 0.298 173 V C 0.017 176.010 176.094 -0.168 0.000 1.031 173 V CA -0.408 61.773 62.300 -0.200 0.000 0.871 173 V CB 1.595 33.114 31.823 -0.508 0.000 0.988 173 V HN 0.884 nan 8.190 nan 0.000 0.432 174 A N 5.355 127.906 122.820 -0.447 0.000 2.276 174 A HA 0.876 5.196 4.320 0.000 0.000 0.316 174 A C -1.104 176.266 177.584 -0.357 0.000 1.229 174 A CA -0.390 51.357 52.037 -0.483 0.000 0.851 174 A CB 0.931 19.320 19.000 -1.019 0.000 1.165 174 A HN 0.799 nan 8.150 nan 0.000 0.513 175 L N 2.229 123.392 121.223 -0.101 0.000 2.431 175 L HA 0.777 5.117 4.340 0.000 0.000 0.266 175 L C -0.383 176.517 176.870 0.051 0.000 0.978 175 L CA 0.146 54.971 54.840 -0.026 0.000 0.822 175 L CB 2.251 44.327 42.059 0.028 0.000 1.310 175 L HN 0.637 nan 8.230 nan 0.000 0.409 176 S N 1.046 116.788 115.700 0.070 0.000 2.536 176 S HA 0.679 5.149 4.470 0.000 0.000 0.287 176 S C 0.120 174.842 174.600 0.203 0.000 1.101 176 S CA 0.192 58.487 58.200 0.158 0.000 0.950 176 S CB 1.429 64.734 63.200 0.175 0.000 1.056 176 S HN 0.819 nan 8.310 nan 0.000 0.481 177 T N 0.262 114.920 114.554 0.175 0.000 3.228 177 T HA 0.518 4.868 4.350 0.000 0.000 0.278 177 T C 1.149 175.951 174.700 0.170 0.000 1.014 177 T CA 0.329 62.511 62.100 0.137 0.000 0.904 177 T CB 0.129 69.041 68.868 0.073 0.000 1.110 177 T HN 1.630 nan 8.240 nan 0.000 0.541 178 G N 1.540 110.468 108.800 0.213 0.000 2.179 178 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 178 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 178 G C 0.133 175.059 174.900 0.043 0.000 0.990 178 G CA -0.204 44.980 45.100 0.139 0.000 0.646 178 G HN 0.548 nan 8.290 nan 0.000 0.517 179 Q N 0.175 120.004 119.800 0.048 0.000 2.233 179 Q HA 0.566 4.906 4.340 0.000 0.000 0.340 179 Q C 0.871 176.885 176.000 0.023 0.000 0.899 179 Q CA 0.749 56.570 55.803 0.030 0.000 1.139 179 Q CB 0.891 29.654 28.738 0.042 0.000 1.273 179 Q HN 1.814 nan 8.270 nan 0.000 0.431 180 G N -1.089 107.703 108.800 -0.013 0.000 2.549 180 G HA2 -0.093 3.867 3.960 0.000 0.000 0.404 180 G HA3 -0.093 3.867 3.960 0.000 0.000 0.404 180 G C -1.288 173.605 174.900 -0.013 0.000 1.292 180 G CA -0.810 44.274 45.100 -0.026 0.000 0.935 180 G HN 0.138 nan 8.290 nan 0.000 0.512 181 V N 1.555 121.452 119.914 -0.029 0.000 2.417 181 V HA 0.594 4.714 4.120 0.000 0.000 0.291 181 V C -0.754 175.308 176.094 -0.054 0.000 1.024 181 V CA -0.713 61.567 62.300 -0.033 0.000 0.861 181 V CB 1.772 33.563 31.823 -0.053 0.000 0.985 181 V HN 0.712 nan 8.190 nan 0.000 0.436 182 D N 4.405 124.776 120.400 -0.047 0.000 2.248 182 D HA 0.601 5.241 4.640 0.000 0.000 0.246 182 D C -0.654 175.485 176.300 -0.268 0.000 1.027 182 D CA -0.256 53.622 54.000 -0.203 0.000 0.853 182 D CB 2.670 43.329 40.800 -0.234 0.000 1.243 182 D HN 0.288 nan 8.370 nan 0.000 0.462 183 L N 1.791 122.732 121.223 -0.470 0.000 2.313 183 L HA 0.519 4.859 4.340 0.000 0.000 0.283 183 L C -0.724 175.773 176.870 -0.620 0.000 1.013 183 L CA -0.780 53.852 54.840 -0.347 0.000 0.816 183 L CB 0.761 42.724 42.059 -0.160 0.000 1.236 183 L HN 0.173 nan 8.230 nan 0.000 0.419 184 F N 2.601 122.486 119.950 -0.109 0.000 2.532 184 F HA 0.624 5.151 4.527 0.000 0.000 0.321 184 F C 0.018 175.899 175.800 0.135 0.000 1.089 184 F CA -0.687 57.302 58.000 -0.019 0.000 0.926 184 F CB 2.253 41.210 39.000 -0.072 0.000 1.168 184 F HN 0.330 nan 8.300 nan 0.000 0.459 185 M N 3.362 123.164 119.600 0.338 0.000 2.311 185 M HA 0.492 4.972 4.480 0.000 0.000 0.325 185 M C -1.455 174.962 176.300 0.195 0.000 1.061 185 M CA -0.946 54.504 55.300 0.251 0.000 0.957 185 M CB 1.564 34.225 32.600 0.102 0.000 1.646 185 M HN 0.549 nan 8.290 nan 0.000 0.434 186 L N 4.740 125.953 121.223 -0.017 0.000 2.418 186 L HA 0.274 4.614 4.340 0.000 0.000 0.274 186 L C -0.644 176.101 176.870 -0.207 0.000 1.135 186 L CA 0.513 55.057 54.840 -0.493 0.000 0.870 186 L CB 0.184 41.806 42.059 -0.728 0.000 1.154 186 L HN 0.608 nan 8.230 nan 0.000 0.462 187 D N 7.440 127.735 120.400 -0.174 0.000 2.380 187 D HA 0.258 4.898 4.640 0.000 0.000 0.230 187 D C -1.945 174.283 176.300 -0.119 0.000 1.154 187 D CA -2.085 51.856 54.000 -0.099 0.000 0.859 187 D CB 1.605 42.372 40.800 -0.055 0.000 1.045 187 D HN 0.388 nan 8.370 nan 0.000 0.495 188 P HA 0.036 nan 4.420 nan 0.000 0.229 188 P C 0.934 178.197 177.300 -0.061 0.000 1.160 188 P CA 0.416 63.462 63.100 -0.089 0.000 0.777 188 P CB 0.292 31.953 31.700 -0.065 0.000 0.814 189 A N -0.199 122.593 122.820 -0.047 0.000 1.930 189 A HA -0.114 4.206 4.320 0.000 0.000 0.217 189 A C 2.054 179.618 177.584 -0.034 0.000 1.175 189 A CA 1.306 53.324 52.037 -0.033 0.000 0.627 189 A CB -1.433 17.553 19.000 -0.024 0.000 0.815 189 A HN 0.195 nan 8.150 nan 0.000 0.443 190 L N -1.340 119.858 121.223 -0.041 0.000 2.249 190 L HA 0.309 4.649 4.340 0.000 0.000 0.207 190 L C 1.536 178.377 176.870 -0.047 0.000 1.090 190 L CA 1.816 56.635 54.840 -0.035 0.000 0.802 190 L CB -0.280 41.762 42.059 -0.028 0.000 0.947 190 L HN 0.755 nan 8.230 nan 0.000 0.453 191 G N -0.267 108.487 108.800 -0.077 0.000 2.149 191 G HA2 -0.197 3.763 3.960 0.000 0.000 0.235 191 G HA3 -0.197 3.763 3.960 0.000 0.000 0.235 191 G C 0.041 174.879 174.900 -0.104 0.000 1.018 191 G CA 0.315 45.360 45.100 -0.092 0.000 0.728 191 G HN 0.388 nan 8.290 nan 0.000 0.508 192 E N -1.225 118.901 120.200 -0.124 0.000 2.367 192 E HA 0.594 4.944 4.350 0.000 0.000 0.273 192 E C -0.744 175.775 176.600 -0.135 0.000 0.903 192 E CA -0.869 55.488 56.400 -0.072 0.000 0.764 192 E CB 1.291 30.998 29.700 0.012 0.000 1.252 192 E HN 0.037 nan 8.360 nan 0.000 0.446 193 F N 0.649 120.612 119.950 0.022 0.000 2.410 193 F HA 0.241 4.768 4.527 0.000 0.000 0.348 193 F C 0.474 176.346 175.800 0.120 0.000 1.106 193 F CA -0.402 57.635 58.000 0.062 0.000 1.163 193 F CB 0.968 39.980 39.000 0.020 0.000 1.129 193 F HN -0.012 nan 8.300 nan 0.000 0.516 194 V N 5.139 125.248 119.914 0.325 0.000 2.459 194 V HA 0.246 4.367 4.120 0.000 0.000 0.295 194 V C -0.406 175.802 176.094 0.191 0.000 1.029 194 V CA -1.047 61.384 62.300 0.218 0.000 0.874 194 V CB 1.737 33.619 31.823 0.099 0.000 0.985 194 V HN 0.520 nan 8.190 nan 0.000 0.438 195 L N 6.580 127.855 121.223 0.086 0.000 2.534 195 L HA 0.180 4.520 4.340 0.000 0.000 0.271 195 L C 0.899 177.620 176.870 -0.248 0.000 1.178 195 L CA 0.892 55.526 54.840 -0.343 0.000 0.907 195 L CB 1.085 42.913 42.059 -0.386 0.000 1.164 195 L HN 0.637 nan 8.230 nan 0.000 0.482 196 V N 0.953 120.685 119.914 -0.304 0.000 3.484 196 V HA 0.442 4.562 4.120 0.000 0.000 0.252 196 V C 0.388 176.365 176.094 -0.195 0.000 1.282 196 V CA 0.181 62.375 62.300 -0.177 0.000 1.104 196 V CB -0.164 31.600 31.823 -0.099 0.000 0.868 196 V HN 0.816 nan 8.190 nan 0.000 0.457 197 E N 0.763 120.793 120.200 -0.283 0.000 2.291 197 E HA 0.431 4.781 4.350 0.000 0.000 0.276 197 E C -1.187 175.240 176.600 -0.287 0.000 0.896 197 E CA -0.586 55.678 56.400 -0.227 0.000 0.774 197 E CB 2.115 31.718 29.700 -0.162 0.000 1.227 197 E HN 0.348 nan 8.360 nan 0.000 0.413 198 K N 2.997 123.272 120.400 -0.209 0.000 2.156 198 K HA 0.183 4.503 4.320 0.000 0.000 0.271 198 K C -0.967 175.574 176.600 -0.099 0.000 0.995 198 K CA -0.329 55.855 56.287 -0.173 0.000 0.890 198 K CB 0.867 33.307 32.500 -0.101 0.000 1.073 198 K HN 0.641 nan 8.250 nan 0.000 0.454 199 D N 1.981 122.337 120.400 -0.073 0.000 2.746 199 D HA -0.149 4.491 4.640 0.000 0.000 0.241 199 D C -0.654 175.612 176.300 -0.057 0.000 1.140 199 D CA 0.729 54.704 54.000 -0.043 0.000 0.707 199 D CB -0.775 40.014 40.800 -0.018 0.000 1.034 199 D HN 0.242 nan 8.370 nan 0.000 0.423 200 V N -0.827 119.045 119.914 -0.071 0.000 2.686 200 V HA 0.562 4.682 4.120 0.000 0.000 0.295 200 V C 0.563 176.623 176.094 -0.057 0.000 1.055 200 V CA -0.205 62.052 62.300 -0.071 0.000 1.050 200 V CB 1.703 33.477 31.823 -0.082 0.000 0.984 200 V HN 0.114 nan 8.190 nan 0.000 0.482 201 K N 4.586 124.954 120.400 -0.053 0.000 2.345 201 K HA 0.555 4.875 4.320 0.000 0.000 0.255 201 K C -0.609 175.966 176.600 -0.041 0.000 0.934 201 K CA -0.726 55.536 56.287 -0.042 0.000 0.801 201 K CB 2.698 35.178 32.500 -0.033 0.000 1.137 201 K HN 0.912 nan 8.250 nan 0.000 0.424 202 I N 2.104 122.656 120.570 -0.031 0.000 2.696 202 I HA 0.008 4.178 4.170 0.000 0.000 0.284 202 I C 0.327 176.438 176.117 -0.010 0.000 1.129 202 I CA -0.115 61.171 61.300 -0.023 0.000 1.410 202 I CB 0.606 38.603 38.000 -0.006 0.000 1.399 202 I HN 0.371 nan 8.210 nan 0.000 0.579 203 K N 5.834 126.231 120.400 -0.005 0.000 2.469 203 K HA -0.067 4.253 4.320 0.000 0.000 0.274 203 K C 1.081 177.694 176.600 0.022 0.000 0.983 203 K CA 0.200 56.491 56.287 0.007 0.000 0.974 203 K CB 0.556 33.064 32.500 0.013 0.000 0.913 203 K HN 0.555 nan 8.250 nan 0.000 0.493 204 K N 1.759 122.173 120.400 0.023 0.000 2.097 204 K HA -0.150 4.170 4.320 0.000 0.000 0.206 204 K C 0.341 176.975 176.600 0.056 0.000 1.049 204 K CA 1.379 57.687 56.287 0.035 0.000 0.933 204 K CB 0.186 32.704 32.500 0.030 0.000 0.717 204 K HN 0.311 nan 8.250 nan 0.000 0.442 205 K N 0.013 120.446 120.400 0.055 0.000 2.535 205 K HA 0.330 4.650 4.320 0.000 0.000 0.251 205 K C -1.042 175.583 176.600 0.041 0.000 0.942 205 K CA -0.696 55.638 56.287 0.078 0.000 0.798 205 K CB 2.141 34.695 32.500 0.091 0.000 1.267 205 K HN 0.230 nan 8.250 nan 0.000 0.434 206 G N 1.593 110.415 108.800 0.036 0.000 2.828 206 G HA2 0.406 4.366 3.960 0.000 0.000 0.244 206 G HA3 0.406 4.366 3.960 0.000 0.000 0.244 206 G C -0.538 174.147 174.900 -0.359 0.000 1.365 206 G CA -0.466 44.593 45.100 -0.068 0.000 1.041 206 G HN 0.563 nan 8.290 nan 0.000 0.560 207 K N -0.765 119.339 120.400 -0.494 0.000 2.665 207 K HA 0.312 4.632 4.320 0.000 0.000 0.194 207 K C -0.823 175.445 176.600 -0.553 0.000 1.135 207 K CA -0.115 55.609 56.287 -0.938 0.000 1.089 207 K CB 0.869 33.093 32.500 -0.460 0.000 0.817 207 K HN 0.119 nan 8.250 nan 0.000 0.506 208 I N 1.639 122.093 120.570 -0.193 0.000 2.582 208 I HA 0.280 4.450 4.170 0.000 0.000 0.292 208 I C -0.728 175.600 176.117 0.351 0.000 1.066 208 I CA -1.155 60.199 61.300 0.090 0.000 1.053 208 I CB 1.361 39.371 38.000 0.017 0.000 1.241 208 I HN 0.065 nan 8.210 nan 0.000 0.421 209 Y N 2.586 123.051 120.300 0.275 0.000 2.485 209 Y HA 0.783 5.333 4.550 0.000 0.000 0.345 209 Y C -0.439 175.578 175.900 0.196 0.000 0.998 209 Y CA -1.082 57.178 58.100 0.265 0.000 1.059 209 Y CB 1.934 40.546 38.460 0.253 0.000 1.234 209 Y HN 0.460 nan 8.280 nan 0.000 0.461 210 S N 5.822 121.619 115.700 0.162 0.000 2.775 210 S HA 0.739 5.209 4.470 0.000 0.000 0.277 210 S C -1.401 173.257 174.600 0.096 0.000 1.156 210 S CA -0.617 57.690 58.200 0.178 0.000 1.081 210 S CB -0.099 63.357 63.200 0.426 0.000 1.054 210 S HN 1.036 nan 8.310 nan 0.000 0.482 211 L N 2.203 123.359 121.223 -0.111 0.000 2.775 211 L HA 0.702 5.042 4.340 0.000 0.000 0.263 211 L C -1.235 175.076 176.870 -0.932 0.000 1.017 211 L CA -1.108 53.429 54.840 -0.504 0.000 0.891 211 L CB 1.556 43.438 42.059 -0.295 0.000 1.482 211 L HN 0.425 nan 8.230 nan 0.000 0.410 212 N N 1.415 119.377 118.700 -1.230 0.000 2.402 212 N HA 0.121 4.861 4.740 0.000 0.000 0.259 212 N C 0.337 175.642 175.510 -0.342 0.000 1.167 212 N CA 0.197 52.709 53.050 -0.897 0.000 0.949 212 N CB 0.690 38.726 38.487 -0.751 0.000 1.212 212 N HN 0.786 nan 8.380 nan 0.000 0.493 213 E N 1.515 121.587 120.200 -0.212 0.000 2.478 213 E HA -0.040 4.310 4.350 0.000 0.000 0.198 213 E C 1.405 177.838 176.600 -0.278 0.000 1.046 213 E CA 0.181 56.535 56.400 -0.077 0.000 0.870 213 E CB 0.180 29.896 29.700 0.026 0.000 0.818 213 E HN 0.688 nan 8.360 nan 0.000 0.527 214 G N 0.453 109.026 108.800 -0.379 0.000 2.535 214 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 214 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 214 G C 0.701 175.330 174.900 -0.451 0.000 1.122 214 G CA 0.380 45.231 45.100 -0.414 0.000 0.769 214 G HN 0.244 nan 8.290 nan 0.000 0.549 215 Y N 0.324 120.460 120.300 -0.274 0.000 2.493 215 Y HA 0.511 5.061 4.550 0.000 0.000 0.275 215 Y C 2.359 177.665 175.900 -0.989 0.000 1.183 215 Y CA -0.953 56.952 58.100 -0.324 0.000 1.258 215 Y CB -0.400 38.058 38.460 -0.002 0.000 1.108 215 Y HN 0.190 nan 8.280 nan 0.000 0.521 216 A N 0.799 122.976 122.820 -1.070 0.000 1.927 216 A HA -0.308 4.012 4.320 0.000 0.000 0.220 216 A C 2.343 179.497 177.584 -0.718 0.000 1.185 216 A CA 2.092 53.387 52.037 -1.237 0.000 0.639 216 A CB -0.471 18.214 19.000 -0.526 0.000 0.820 216 A HN 0.445 nan 8.150 nan 0.000 0.451 217 K N -1.975 118.051 120.400 -0.624 0.000 2.281 217 K HA -0.171 4.149 4.320 0.000 0.000 0.203 217 K C 0.772 177.113 176.600 -0.433 0.000 1.046 217 K CA 1.577 57.528 56.287 -0.561 0.000 0.938 217 K CB -0.186 31.841 32.500 -0.788 0.000 0.737 217 K HN 0.628 nan 8.250 nan 0.000 0.458 218 Y N -1.045 119.181 120.300 -0.123 0.000 2.467 218 Y HA 0.217 4.767 4.550 0.000 0.000 0.250 218 Y C 0.012 175.994 175.900 0.136 0.000 1.155 218 Y CA -0.988 57.112 58.100 0.000 0.000 1.249 218 Y CB 0.101 38.566 38.460 0.009 0.000 1.146 218 Y HN -0.181 nan 8.280 nan 0.000 0.524 219 F N 2.256 122.290 119.950 0.140 0.000 2.496 219 F HA 0.136 4.663 4.527 0.000 0.000 0.344 219 F C 0.939 176.786 175.800 0.080 0.000 1.155 219 F CA -1.504 56.558 58.000 0.104 0.000 1.302 219 F CB 0.072 39.116 39.000 0.073 0.000 1.159 219 F HN 0.134 nan 8.300 nan 0.000 0.595 220 D N 0.543 121.097 120.400 0.255 0.000 2.371 220 D HA 0.307 4.947 4.640 0.000 0.000 0.242 220 D C 0.871 177.236 176.300 0.108 0.000 1.218 220 D CA -0.059 54.021 54.000 0.133 0.000 0.945 220 D CB 0.273 41.116 40.800 0.072 0.000 1.137 220 D HN 0.494 nan 8.370 nan 0.000 0.464 221 A N 0.943 123.798 122.820 0.058 0.000 1.940 221 A HA -0.040 4.280 4.320 0.000 0.000 0.219 221 A C 2.195 179.780 177.584 0.001 0.000 1.176 221 A CA 2.529 54.586 52.037 0.034 0.000 0.631 221 A CB -1.332 17.674 19.000 0.010 0.000 0.814 221 A HN 0.738 nan 8.150 nan 0.000 0.446 222 A N -0.966 121.826 122.820 -0.047 0.000 1.883 222 A HA -0.115 4.205 4.320 0.000 0.000 0.217 222 A C 2.328 179.845 177.584 -0.111 0.000 1.186 222 A CA 2.398 54.354 52.037 -0.135 0.000 0.624 222 A CB -1.310 17.533 19.000 -0.263 0.000 0.822 222 A HN 0.449 nan 8.150 nan 0.000 0.444 223 T N -0.373 114.142 114.554 -0.064 0.000 2.777 223 T HA -0.104 4.246 4.350 0.000 0.000 0.266 223 T C 2.016 176.709 174.700 -0.011 0.000 1.040 223 T CA 1.830 63.895 62.100 -0.058 0.000 1.141 223 T CB -0.582 68.061 68.868 -0.375 0.000 0.868 223 T HN 0.546 nan 8.240 nan 0.000 0.444 224 T N 1.692 116.296 114.554 0.084 0.000 2.684 224 T HA -0.145 4.205 4.350 0.000 0.000 0.267 224 T C 1.940 176.685 174.700 0.077 0.000 1.036 224 T CA 1.576 63.776 62.100 0.167 0.000 1.148 224 T CB -0.269 68.698 68.868 0.165 0.000 0.863 224 T HN 0.570 nan 8.240 nan 0.000 0.436 225 E N -0.389 119.834 120.200 0.039 0.000 2.072 225 E HA -0.173 4.178 4.350 0.000 0.000 0.191 225 E C 2.059 178.662 176.600 0.004 0.000 0.985 225 E CA 0.901 57.305 56.400 0.007 0.000 0.801 225 E CB -0.248 29.445 29.700 -0.012 0.000 0.750 225 E HN 0.627 nan 8.360 nan 0.000 0.452 226 Y N 0.855 121.101 120.300 -0.089 0.000 2.145 226 Y HA -0.228 4.322 4.550 0.000 0.000 0.286 226 Y C 2.112 177.922 175.900 -0.151 0.000 1.145 226 Y CA 1.684 59.729 58.100 -0.092 0.000 1.148 226 Y CB -0.325 38.144 38.460 0.015 0.000 0.981 226 Y HN -0.086 nan 8.280 nan 0.000 0.507 227 V N 0.671 120.548 119.914 -0.063 0.000 2.332 227 V HA -0.376 3.744 4.120 0.000 0.000 0.248 227 V C 2.388 178.325 176.094 -0.262 0.000 1.055 227 V CA 2.360 64.517 62.300 -0.239 0.000 1.038 227 V CB -0.857 30.963 31.823 -0.004 0.000 0.651 227 V HN 0.487 nan 8.190 nan 0.000 0.450 228 Q N -0.123 119.619 119.800 -0.098 0.000 2.084 228 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 228 Q C 2.325 178.290 176.000 -0.057 0.000 0.978 228 Q CA 1.732 57.535 55.803 0.000 0.000 0.844 228 Q CB -0.055 28.686 28.738 0.004 0.000 0.898 228 Q HN 0.611 nan 8.270 nan 0.000 0.426 229 K N -0.112 120.166 120.400 -0.204 0.000 2.097 229 K HA -0.128 4.192 4.320 0.000 0.000 0.206 229 K C 2.020 178.372 176.600 -0.414 0.000 1.049 229 K CA 0.956 57.084 56.287 -0.265 0.000 0.933 229 K CB 0.077 32.392 32.500 -0.309 0.000 0.717 229 K HN 0.018 nan 8.250 nan 0.000 0.442 230 K N 1.244 121.253 120.400 -0.651 0.000 2.148 230 K HA -0.088 4.232 4.320 0.000 0.000 0.204 230 K C 1.769 178.104 176.600 -0.441 0.000 1.050 230 K CA 1.355 57.179 56.287 -0.772 0.000 0.942 230 K CB 0.016 31.823 32.500 -1.155 0.000 0.724 230 K HN 0.192 nan 8.250 nan 0.000 0.446 231 K N -0.934 119.248 120.400 -0.364 0.000 2.211 231 K HA 0.089 4.409 4.320 0.000 0.000 0.201 231 K C 0.213 176.461 176.600 -0.588 0.000 1.052 231 K CA 0.487 56.547 56.287 -0.378 0.000 0.973 231 K CB 0.280 32.604 32.500 -0.294 0.000 0.766 231 K HN -0.026 nan 8.250 nan 0.000 0.466 232 F N 1.764 121.639 119.950 -0.126 0.000 2.523 232 F HA 0.286 4.813 4.527 0.000 0.000 0.322 232 F C -2.490 173.251 175.800 -0.099 0.000 1.361 232 F CA -2.619 55.328 58.000 -0.087 0.000 1.151 232 F CB 0.688 39.644 39.000 -0.073 0.000 1.391 232 F HN -0.212 nan 8.300 nan 0.000 0.566 233 P HA 0.062 nan 4.420 nan 0.000 0.268 233 P C 0.442 177.748 177.300 0.010 0.000 1.205 233 P CA 0.096 63.177 63.100 -0.032 0.000 0.771 233 P CB 0.911 32.585 31.700 -0.043 0.000 0.858 234 E N 1.320 121.519 120.200 -0.002 0.000 2.474 234 E HA -0.044 4.306 4.350 0.000 0.000 0.195 234 E C 0.109 176.712 176.600 0.005 0.000 1.039 234 E CA 0.429 56.833 56.400 0.007 0.000 0.881 234 E CB 0.125 29.823 29.700 -0.003 0.000 0.970 234 E HN 0.586 nan 8.360 nan 0.000 0.486 235 D N -0.456 119.947 120.400 0.004 0.000 2.424 235 D HA 0.085 4.725 4.640 0.000 0.000 0.220 235 D C 1.239 177.546 176.300 0.012 0.000 1.150 235 D CA 0.180 54.184 54.000 0.007 0.000 0.831 235 D CB 0.266 41.070 40.800 0.008 0.000 0.981 235 D HN 0.120 nan 8.370 nan 0.000 0.500 236 G N 0.555 109.363 108.800 0.013 0.000 2.184 236 G HA2 -0.313 3.647 3.960 0.000 0.000 0.264 236 G HA3 -0.313 3.647 3.960 0.000 0.000 0.264 236 G C 0.461 175.371 174.900 0.016 0.000 0.975 236 G CA 0.643 45.752 45.100 0.014 0.000 0.642 236 G HN 0.852 nan 8.290 nan 0.000 0.536 237 S N -0.120 115.593 115.700 0.021 0.000 2.632 237 S HA 0.790 5.260 4.470 0.000 0.000 0.267 237 S C 0.655 175.273 174.600 0.031 0.000 1.276 237 S CA 0.374 58.594 58.200 0.033 0.000 0.998 237 S CB 1.920 65.153 63.200 0.055 0.000 0.953 237 S HN 1.883 nan 8.310 nan 0.000 0.547 238 A N 2.511 125.353 122.820 0.037 0.000 2.425 238 A HA 0.557 4.877 4.320 0.000 0.000 0.249 238 A C -1.845 175.778 177.584 0.064 0.000 1.084 238 A CA -1.453 50.601 52.037 0.029 0.000 0.781 238 A CB -0.811 18.200 19.000 0.018 0.000 1.019 238 A HN 0.794 nan 8.150 nan 0.000 0.490 239 P HA 0.040 nan 4.420 nan 0.000 0.270 239 P C -0.752 176.668 177.300 0.201 0.000 1.223 239 P CA 0.149 63.272 63.100 0.038 0.000 0.785 239 P CB 0.213 31.859 31.700 -0.089 0.000 0.923 240 Y N 0.169 120.466 120.300 -0.005 0.000 2.457 240 Y HA 0.294 4.844 4.550 0.000 0.000 0.341 240 Y C 1.808 177.795 175.900 0.145 0.000 1.240 240 Y CA 0.036 58.194 58.100 0.097 0.000 1.437 240 Y CB -0.343 38.237 38.460 0.200 0.000 1.328 240 Y HN 0.427 nan 8.280 nan 0.000 0.588 241 G N 0.531 109.442 108.800 0.184 0.000 2.527 241 G HA2 0.483 4.443 3.960 0.000 0.000 0.248 241 G HA3 0.483 4.443 3.960 0.000 0.000 0.248 241 G C -0.896 174.013 174.900 0.015 0.000 1.231 241 G CA -0.157 44.989 45.100 0.076 0.000 0.838 241 G HN 0.800 nan 8.290 nan 0.000 0.570 242 A N 1.926 124.661 122.820 -0.141 0.000 2.324 242 A HA 0.909 5.229 4.320 0.000 0.000 0.330 242 A C -0.011 177.450 177.584 -0.206 0.000 1.165 242 A CA -0.762 51.014 52.037 -0.435 0.000 0.813 242 A CB 1.278 19.948 19.000 -0.550 0.000 1.197 242 A HN 0.573 nan 8.150 nan 0.000 0.484 243 R N 0.344 120.741 120.500 -0.171 0.000 2.584 243 R HA 0.433 4.773 4.340 0.000 0.000 0.276 243 R C -2.331 174.034 176.300 0.108 0.000 1.046 243 R CA -0.470 55.614 56.100 -0.025 0.000 0.906 243 R CB 1.625 31.918 30.300 -0.010 0.000 1.215 243 R HN 0.792 nan 8.270 nan 0.000 0.449 244 Y N 1.778 122.068 120.300 -0.017 0.000 2.301 244 Y HA 0.141 4.691 4.550 0.000 0.000 0.334 244 Y C 0.363 176.293 175.900 0.049 0.000 1.158 244 Y CA -0.418 57.711 58.100 0.048 0.000 1.266 244 Y CB 0.854 39.332 38.460 0.030 0.000 1.153 244 Y HN 0.333 nan 8.280 nan 0.000 0.453 245 V N 3.356 123.178 119.914 -0.153 0.000 2.427 245 V HA -0.009 4.111 4.120 0.000 0.000 0.248 245 V C 1.795 177.733 176.094 -0.259 0.000 1.051 245 V CA 2.180 64.389 62.300 -0.151 0.000 1.048 245 V CB -0.847 30.907 31.823 -0.116 0.000 0.666 245 V HN 1.270 nan 8.190 nan 0.000 0.456 246 G N 0.008 108.437 108.800 -0.619 0.000 2.157 246 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 246 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 246 G C 0.346 175.139 174.900 -0.178 0.000 0.979 246 G CA 0.343 45.163 45.100 -0.467 0.000 0.650 246 G HN 0.712 nan 8.290 nan 0.000 0.529 247 S N -0.139 115.454 115.700 -0.178 0.000 2.707 247 S HA 0.606 5.076 4.470 0.000 0.000 0.312 247 S C 1.314 175.830 174.600 -0.141 0.000 1.116 247 S CA 0.349 58.496 58.200 -0.089 0.000 1.078 247 S CB 0.856 64.017 63.200 -0.064 0.000 0.997 247 S HN 0.391 nan 8.310 nan 0.000 0.477 248 M N 4.788 124.329 119.600 -0.098 0.000 2.106 248 M HA -0.094 4.386 4.480 0.000 0.000 0.259 248 M C 1.204 177.296 176.300 -0.347 0.000 1.068 248 M CA 2.131 57.306 55.300 -0.208 0.000 1.100 248 M CB -0.258 32.305 32.600 -0.062 0.000 1.351 248 M HN 0.663 nan 8.290 nan 0.000 0.404 249 V N 0.580 120.334 119.914 -0.268 0.000 2.407 249 V HA -0.236 3.884 4.120 0.000 0.000 0.248 249 V C 2.645 178.525 176.094 -0.357 0.000 1.055 249 V CA 1.836 63.898 62.300 -0.398 0.000 1.049 249 V CB -1.540 30.079 31.823 -0.339 0.000 0.662 249 V HN 0.633 nan 8.190 nan 0.000 0.455 250 A N -0.156 122.532 122.820 -0.220 0.000 1.898 250 A HA -0.214 4.106 4.320 0.000 0.000 0.216 250 A C 2.049 179.549 177.584 -0.141 0.000 1.181 250 A CA 1.819 53.780 52.037 -0.127 0.000 0.620 250 A CB -0.558 18.395 19.000 -0.078 0.000 0.819 250 A HN 0.523 nan 8.150 nan 0.000 0.442 251 D N -0.172 120.079 120.400 -0.248 0.000 2.117 251 D HA -0.103 4.537 4.640 0.000 0.000 0.197 251 D C 2.107 178.183 176.300 -0.372 0.000 0.987 251 D CA 1.502 55.328 54.000 -0.290 0.000 0.829 251 D CB -0.351 40.216 40.800 -0.388 0.000 0.961 251 D HN 0.214 nan 8.370 nan 0.000 0.460 252 V N 0.675 120.270 119.914 -0.533 0.000 2.343 252 V HA -0.241 3.879 4.120 0.000 0.000 0.247 252 V C 2.336 178.317 176.094 -0.188 0.000 1.051 252 V CA 1.682 63.745 62.300 -0.395 0.000 1.036 252 V CB -0.536 31.029 31.823 -0.430 0.000 0.654 252 V HN 0.218 nan 8.190 nan 0.000 0.451 253 H N 0.424 119.324 119.070 -0.282 0.000 2.357 253 H HA -0.110 4.446 4.556 0.000 0.000 0.301 253 H C 2.451 177.764 175.328 -0.026 0.000 1.082 253 H CA 2.110 58.095 56.048 -0.105 0.000 1.342 253 H CB -0.116 29.596 29.762 -0.083 0.000 1.389 253 H HN 0.213 nan 8.280 nan 0.000 0.511 254 R N -0.429 120.026 120.500 -0.073 0.000 2.091 254 R HA -0.132 4.208 4.340 0.000 0.000 0.238 254 R C 1.809 178.112 176.300 0.004 0.000 1.136 254 R CA 1.977 58.079 56.100 0.004 0.000 0.959 254 R CB -0.344 30.015 30.300 0.100 0.000 0.856 254 R HN 0.385 nan 8.270 nan 0.000 0.437 255 T N 2.000 116.549 114.554 -0.009 0.000 2.720 255 T HA -0.173 4.177 4.350 0.000 0.000 0.268 255 T C 1.694 176.387 174.700 -0.010 0.000 1.037 255 T CA 1.267 63.387 62.100 0.034 0.000 1.144 255 T CB -0.288 68.618 68.868 0.063 0.000 0.864 255 T HN 0.154 nan 8.240 nan 0.000 0.444 256 L N 2.170 123.350 121.223 -0.071 0.000 1.989 256 L HA -0.087 4.253 4.340 0.000 0.000 0.211 256 L C 2.588 179.358 176.870 -0.168 0.000 1.071 256 L CA 1.867 56.650 54.840 -0.095 0.000 0.749 256 L CB -0.853 41.155 42.059 -0.085 0.000 0.890 256 L HN 0.311 nan 8.230 nan 0.000 0.431 257 V N -4.139 115.591 119.914 -0.306 0.000 2.788 257 V HA -0.100 4.020 4.120 0.000 0.000 0.251 257 V C 1.943 177.791 176.094 -0.411 0.000 1.068 257 V CA 1.006 63.062 62.300 -0.407 0.000 1.090 257 V CB -0.972 30.495 31.823 -0.592 0.000 0.710 257 V HN 0.417 nan 8.190 nan 0.000 0.467 258 Y N 1.837 122.080 120.300 -0.097 0.000 2.462 258 Y HA 0.640 5.190 4.550 0.000 0.000 0.253 258 Y C 1.583 177.453 175.900 -0.050 0.000 1.095 258 Y CA 0.175 58.236 58.100 -0.065 0.000 1.283 258 Y CB 0.335 38.761 38.460 -0.058 0.000 1.138 258 Y HN 0.585 nan 8.280 nan 0.000 0.522 259 G N -0.422 108.428 108.800 0.084 0.000 2.756 259 G HA2 0.344 4.304 3.960 0.000 0.000 0.678 259 G HA3 0.344 4.304 3.960 0.000 0.000 0.678 259 G C 0.167 175.119 174.900 0.087 0.000 1.349 259 G CA -0.444 44.696 45.100 0.065 0.000 0.847 259 G HN 1.138 nan 8.290 nan 0.000 0.548 260 G N -1.166 107.694 108.800 0.101 0.000 2.416 260 G HA2 0.390 4.350 3.960 0.000 0.000 0.203 260 G HA3 0.390 4.350 3.960 0.000 0.000 0.203 260 G C -0.396 174.629 174.900 0.209 0.000 1.227 260 G CA 0.205 45.404 45.100 0.165 0.000 1.041 260 G HN 2.260 nan 8.290 nan 0.000 0.546 261 I N -0.491 120.241 120.570 0.269 0.000 2.686 261 I HA 0.768 4.938 4.170 0.000 0.000 0.295 261 I C -1.503 174.782 176.117 0.280 0.000 1.114 261 I CA -1.258 60.188 61.300 0.243 0.000 1.038 261 I CB 1.845 39.990 38.000 0.242 0.000 1.238 261 I HN 0.821 nan 8.210 nan 0.000 0.420 262 F N 7.999 127.992 119.950 0.071 0.000 2.529 262 F HA 0.760 5.287 4.527 0.000 0.000 0.320 262 F C -2.002 173.807 175.800 0.015 0.000 1.118 262 F CA -0.661 57.386 58.000 0.079 0.000 0.915 262 F CB 1.467 40.517 39.000 0.084 0.000 1.161 262 F HN 0.170 nan 8.300 nan 0.000 0.445 263 L N 7.068 127.795 121.223 -0.827 0.000 2.410 263 L HA 0.401 4.741 4.340 0.000 0.000 0.270 263 L C -1.516 174.939 176.870 -0.692 0.000 0.983 263 L CA -0.665 53.770 54.840 -0.675 0.000 0.822 263 L CB 1.872 43.613 42.059 -0.530 0.000 1.285 263 L HN 0.677 nan 8.230 nan 0.000 0.409 264 Y N 4.348 124.360 120.300 -0.480 0.000 2.662 264 Y HA 0.437 4.987 4.550 0.000 0.000 0.358 264 Y C -2.373 173.455 175.900 -0.119 0.000 1.041 264 Y CA -1.977 56.007 58.100 -0.193 0.000 1.184 264 Y CB 1.329 39.770 38.460 -0.031 0.000 1.114 264 Y HN 0.429 nan 8.280 nan 0.000 0.650 265 P HA 0.172 nan 4.420 nan 0.000 0.274 265 P C -0.334 177.063 177.300 0.162 0.000 1.246 265 P CA -0.229 62.901 63.100 0.049 0.000 0.795 265 P CB 1.037 32.709 31.700 -0.047 0.000 1.006 266 A N 2.038 124.929 122.820 0.118 0.000 2.555 266 A HA 0.228 4.548 4.320 0.000 0.000 0.233 266 A C 0.568 178.234 177.584 0.136 0.000 1.060 266 A CA 0.512 52.615 52.037 0.110 0.000 0.759 266 A CB -1.111 17.931 19.000 0.070 0.000 0.995 266 A HN 0.827 nan 8.150 nan 0.000 0.506 267 N N -0.125 118.650 118.700 0.126 0.000 2.774 267 N HA 0.277 5.017 4.740 0.000 0.000 0.264 267 N C 0.139 175.691 175.510 0.071 0.000 1.415 267 N CA -0.567 52.581 53.050 0.164 0.000 0.815 267 N CB 0.642 39.285 38.487 0.260 0.000 1.514 267 N HN 0.499 nan 8.380 nan 0.000 0.523 268 Q N -0.639 119.218 119.800 0.096 0.000 2.152 268 Q HA -0.089 4.251 4.340 0.000 0.000 0.206 268 Q C 0.735 176.641 176.000 -0.156 0.000 0.985 268 Q CA 1.518 57.321 55.803 0.000 0.000 0.863 268 Q CB 0.001 28.787 28.738 0.079 0.000 0.904 268 Q HN 0.473 nan 8.270 nan 0.000 0.422 269 K N -0.448 119.752 120.400 -0.333 0.000 2.243 269 K HA 0.095 4.415 4.320 0.000 0.000 0.201 269 K C 0.400 176.879 176.600 -0.201 0.000 1.051 269 K CA 0.418 56.487 56.287 -0.364 0.000 0.970 269 K CB 0.713 32.851 32.500 -0.603 0.000 0.755 269 K HN -0.103 nan 8.250 nan 0.000 0.465 270 S N 2.408 118.023 115.700 -0.142 0.000 2.130 270 S HA 0.208 4.678 4.470 0.000 0.000 0.165 270 S C -2.164 172.426 174.600 -0.017 0.000 1.677 270 S CA -1.031 57.128 58.200 -0.068 0.000 1.227 270 S CB 1.551 64.725 63.200 -0.042 0.000 1.115 270 S HN -0.009 nan 8.310 nan 0.000 0.452 271 P HA 0.024 nan 4.420 nan 0.000 0.229 271 P C 0.424 177.729 177.300 0.008 0.000 1.160 271 P CA 0.732 63.833 63.100 0.002 0.000 0.777 271 P CB 0.089 31.785 31.700 -0.007 0.000 0.814 272 K N -0.486 119.911 120.400 -0.004 0.000 2.387 272 K HA 0.374 4.694 4.320 0.000 0.000 0.198 272 K C 0.996 177.591 176.600 -0.008 0.000 1.022 272 K CA 0.229 56.512 56.287 -0.006 0.000 1.128 272 K CB 0.077 32.566 32.500 -0.018 0.000 0.853 272 K HN 0.103 nan 8.250 nan 0.000 0.523 273 G N 2.039 110.846 108.800 0.010 0.000 2.782 273 G HA2 -0.323 3.637 3.960 0.000 0.000 0.228 273 G HA3 -0.323 3.637 3.960 0.000 0.000 0.228 273 G C 0.056 174.888 174.900 -0.114 0.000 1.372 273 G CA 0.119 45.222 45.100 0.006 0.000 0.862 273 G HN 0.244 nan 8.290 nan 0.000 0.547 274 K N -1.154 119.038 120.400 -0.346 0.000 2.344 274 K HA 0.332 4.652 4.320 0.000 0.000 0.200 274 K C 1.282 177.696 176.600 -0.311 0.000 1.132 274 K CA -0.167 55.867 56.287 -0.423 0.000 0.935 274 K CB 0.017 32.028 32.500 -0.815 0.000 1.089 274 K HN 0.493 nan 8.250 nan 0.000 0.496 275 L N 3.194 124.214 121.223 -0.338 0.000 2.452 275 L HA 0.197 4.538 4.340 0.000 0.000 0.267 275 L C 0.231 177.028 176.870 -0.123 0.000 1.188 275 L CA -0.669 54.069 54.840 -0.169 0.000 0.821 275 L CB 0.589 42.602 42.059 -0.076 0.000 1.102 275 L HN 0.143 nan 8.230 nan 0.000 0.470 276 R N 1.920 122.342 120.500 -0.131 0.000 2.297 276 R HA 0.145 4.485 4.340 0.000 0.000 0.308 276 R C 0.701 176.817 176.300 -0.307 0.000 1.029 276 R CA -0.693 55.250 56.100 -0.262 0.000 0.929 276 R CB 1.283 31.302 30.300 -0.469 0.000 1.046 276 R HN 0.479 nan 8.270 nan 0.000 0.461 277 L N 3.508 124.582 121.223 -0.248 0.000 1.970 277 L HA -0.192 4.148 4.340 0.000 0.000 0.212 277 L C 1.642 178.398 176.870 -0.189 0.000 1.071 277 L CA 1.940 56.681 54.840 -0.165 0.000 0.751 277 L CB -0.599 41.393 42.059 -0.113 0.000 0.889 277 L HN 0.582 nan 8.230 nan 0.000 0.432 278 L N -1.271 119.770 121.223 -0.304 0.000 2.093 278 L HA -0.185 4.155 4.340 0.000 0.000 0.208 278 L C 1.804 178.659 176.870 -0.025 0.000 1.085 278 L CA 1.883 56.634 54.840 -0.149 0.000 0.755 278 L CB -0.697 41.303 42.059 -0.097 0.000 0.904 278 L HN 0.656 nan 8.230 nan 0.000 0.435 279 Y N -4.881 115.458 120.300 0.065 0.000 2.563 279 Y HA 0.451 5.001 4.550 0.000 0.000 0.250 279 Y C 1.459 177.407 175.900 0.080 0.000 1.126 279 Y CA -0.717 57.433 58.100 0.082 0.000 1.231 279 Y CB -0.579 37.914 38.460 0.055 0.000 1.288 279 Y HN 0.079 nan 8.280 nan 0.000 0.537 280 E N -0.145 120.076 120.200 0.034 0.000 2.476 280 E HA 0.073 4.423 4.350 0.000 0.000 0.193 280 E C 1.371 177.995 176.600 0.040 0.000 0.966 280 E CA 0.871 57.313 56.400 0.071 0.000 1.114 280 E CB -0.207 29.524 29.700 0.051 0.000 1.151 280 E HN 0.324 nan 8.360 nan 0.000 0.487 281 C N 1.639 120.939 119.300 0.001 0.000 2.476 281 C HA 0.035 4.495 4.460 0.000 0.000 0.278 281 C C 2.416 177.440 174.990 0.057 0.000 1.274 281 C CA 0.298 59.337 59.018 0.036 0.000 1.713 281 C CB -0.974 26.775 27.740 0.016 0.000 2.039 281 C HN 0.423 nan 8.230 nan 0.000 0.484 282 N N 1.332 120.062 118.700 0.050 0.000 2.069 282 N HA -0.085 4.655 4.740 0.000 0.000 0.191 282 N C -0.716 174.852 175.510 0.098 0.000 1.031 282 N CA 1.690 54.795 53.050 0.092 0.000 0.852 282 N CB -1.542 37.019 38.487 0.124 0.000 1.018 282 N HN 0.360 nan 8.380 nan 0.000 0.423 283 P HA -0.077 nan 4.420 nan 0.000 0.216 283 P C 1.843 179.200 177.300 0.096 0.000 1.153 283 P CA 1.041 64.160 63.100 0.032 0.000 0.848 283 P CB -0.127 31.567 31.700 -0.010 0.000 0.787 284 V N -2.529 117.448 119.914 0.104 0.000 2.591 284 V HA -0.029 4.091 4.120 0.000 0.000 0.249 284 V C 2.277 178.445 176.094 0.123 0.000 1.053 284 V CA 1.581 63.956 62.300 0.125 0.000 1.068 284 V CB -2.051 29.808 31.823 0.059 0.000 0.689 284 V HN 0.004 nan 8.190 nan 0.000 0.462 285 A N -0.259 122.631 122.820 0.117 0.000 1.908 285 A HA -0.222 4.098 4.320 0.000 0.000 0.218 285 A C 2.182 179.837 177.584 0.118 0.000 1.181 285 A CA 2.183 54.285 52.037 0.109 0.000 0.627 285 A CB -1.020 18.043 19.000 0.105 0.000 0.818 285 A HN 0.754 nan 8.150 nan 0.000 0.445 286 Y N 0.363 120.673 120.300 0.016 0.000 2.145 286 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 286 Y C 2.147 178.042 175.900 -0.008 0.000 1.145 286 Y CA 1.700 59.797 58.100 -0.005 0.000 1.148 286 Y CB -0.065 38.372 38.460 -0.038 0.000 0.981 286 Y HN 0.234 nan 8.280 nan 0.000 0.507 287 I N -0.064 120.586 120.570 0.133 0.000 2.179 287 I HA -0.300 3.870 4.170 0.000 0.000 0.242 287 I C 2.285 178.400 176.117 -0.003 0.000 1.088 287 I CA 1.245 62.572 61.300 0.046 0.000 1.357 287 I CB -1.088 36.973 38.000 0.101 0.000 1.051 287 I HN 0.306 nan 8.210 nan 0.000 0.409 288 I N 0.799 121.391 120.570 0.037 0.000 2.226 288 I HA -0.236 3.934 4.170 0.000 0.000 0.245 288 I C 2.496 178.601 176.117 -0.020 0.000 1.100 288 I CA 1.371 62.685 61.300 0.024 0.000 1.374 288 I CB -1.048 36.984 38.000 0.052 0.000 1.057 288 I HN 0.337 nan 8.210 nan 0.000 0.413 289 E N 0.140 120.311 120.200 -0.048 0.000 2.106 289 E HA -0.210 4.140 4.350 0.000 0.000 0.192 289 E C 2.085 178.606 176.600 -0.131 0.000 0.984 289 E CA 0.743 57.096 56.400 -0.079 0.000 0.806 289 E CB -0.023 29.625 29.700 -0.086 0.000 0.750 289 E HN 0.486 nan 8.360 nan 0.000 0.458 290 Q N -0.272 119.397 119.800 -0.218 0.000 2.226 290 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 290 Q C 1.723 177.651 176.000 -0.119 0.000 0.975 290 Q CA 1.018 56.686 55.803 -0.225 0.000 0.866 290 Q CB 0.026 28.569 28.738 -0.324 0.000 0.915 290 Q HN 0.172 nan 8.270 nan 0.000 0.440 291 A N -0.627 122.143 122.820 -0.083 0.000 2.275 291 A HA 0.375 4.695 4.320 0.000 0.000 0.212 291 A C 1.275 178.835 177.584 -0.039 0.000 1.201 291 A CA 0.804 52.809 52.037 -0.052 0.000 0.843 291 A CB 0.058 19.037 19.000 -0.036 0.000 0.873 291 A HN 0.371 nan 8.150 nan 0.000 0.492 292 G N -1.974 106.802 108.800 -0.040 0.000 2.130 292 G HA2 0.041 4.001 3.960 0.000 0.000 0.216 292 G HA3 0.041 4.001 3.960 0.000 0.000 0.216 292 G C 0.579 175.474 174.900 -0.008 0.000 0.999 292 G CA 0.188 45.274 45.100 -0.024 0.000 0.686 292 G HN 1.284 nan 8.290 nan 0.000 0.515 293 G N -1.155 107.641 108.800 -0.006 0.000 2.642 293 G HA2 0.786 4.746 3.960 0.000 0.000 0.291 293 G HA3 0.786 4.746 3.960 0.000 0.000 0.291 293 G C -0.321 174.588 174.900 0.016 0.000 1.345 293 G CA -1.076 44.032 45.100 0.014 0.000 1.043 293 G HN 0.618 nan 8.290 nan 0.000 0.528 294 L N -0.374 120.868 121.223 0.031 0.000 2.354 294 L HA 0.712 5.052 4.340 0.000 0.000 0.269 294 L C -0.245 176.650 176.870 0.041 0.000 1.005 294 L CA -1.081 53.778 54.840 0.032 0.000 0.819 294 L CB 2.385 44.465 42.059 0.036 0.000 1.311 294 L HN 0.628 nan 8.230 nan 0.000 0.423 295 A N 1.333 124.177 122.820 0.041 0.000 2.457 295 A HA 0.654 4.974 4.320 0.000 0.000 0.283 295 A C -0.666 176.945 177.584 0.046 0.000 1.166 295 A CA -0.376 51.691 52.037 0.051 0.000 0.740 295 A CB 1.686 20.724 19.000 0.064 0.000 1.181 295 A HN 0.570 nan 8.150 nan 0.000 0.446 296 T N 0.212 114.789 114.554 0.038 0.000 2.916 296 T HA 0.553 4.903 4.350 0.000 0.000 0.292 296 T C 1.222 175.943 174.700 0.034 0.000 1.055 296 T CA 0.454 62.577 62.100 0.038 0.000 1.009 296 T CB 1.441 70.337 68.868 0.046 0.000 1.118 296 T HN 1.065 nan 8.240 nan 0.000 0.497 297 T N -0.305 114.272 114.554 0.039 0.000 3.081 297 T HA 0.374 4.724 4.350 0.000 0.000 0.250 297 T C 1.594 176.330 174.700 0.059 0.000 1.100 297 T CA 0.952 63.075 62.100 0.039 0.000 1.038 297 T CB -0.163 68.724 68.868 0.032 0.000 0.962 297 T HN 1.474 nan 8.240 nan 0.000 0.516 298 G N 0.039 108.886 108.800 0.078 0.000 2.213 298 G HA2 -0.265 3.695 3.960 0.000 0.000 0.226 298 G HA3 -0.265 3.695 3.960 0.000 0.000 0.226 298 G C 0.875 175.803 174.900 0.046 0.000 0.992 298 G CA 0.507 45.668 45.100 0.103 0.000 0.632 298 G HN 0.546 nan 8.290 nan 0.000 0.511 299 T N -0.183 114.392 114.554 0.036 0.000 2.989 299 T HA 0.372 4.722 4.350 0.000 0.000 0.250 299 T C 0.582 175.294 174.700 0.020 0.000 0.981 299 T CA 1.467 63.579 62.100 0.021 0.000 0.980 299 T CB 0.471 69.350 68.868 0.018 0.000 1.133 299 T HN 1.011 nan 8.240 nan 0.000 0.489 300 Q N 0.355 120.171 119.800 0.025 0.000 2.687 300 Q HA 0.447 4.787 4.340 0.000 0.000 0.295 300 Q C -3.468 172.551 176.000 0.031 0.000 0.920 300 Q CA -2.316 53.502 55.803 0.025 0.000 0.766 300 Q CB 1.150 29.900 28.738 0.021 0.000 1.467 300 Q HN -0.127 nan 8.270 nan 0.000 0.415 301 P HA 0.007 nan 4.420 nan 0.000 0.268 301 P C 0.720 178.045 177.300 0.042 0.000 1.205 301 P CA -0.185 62.938 63.100 0.038 0.000 0.771 301 P CB 0.806 32.528 31.700 0.038 0.000 0.858 302 V N 3.730 123.672 119.914 0.047 0.000 2.324 302 V HA -0.257 3.863 4.120 0.000 0.000 0.250 302 V C 2.135 178.264 176.094 0.060 0.000 1.060 302 V CA 1.913 64.242 62.300 0.049 0.000 1.042 302 V CB -1.071 30.786 31.823 0.058 0.000 0.650 302 V HN 0.564 nan 8.190 nan 0.000 0.450 303 L N -0.243 121.025 121.223 0.076 0.000 2.456 303 L HA -0.110 4.230 4.340 0.000 0.000 0.224 303 L C 1.732 178.651 176.870 0.083 0.000 1.148 303 L CA 0.936 55.836 54.840 0.099 0.000 0.825 303 L CB -0.507 41.626 42.059 0.123 0.000 0.937 303 L HN 0.379 nan 8.230 nan 0.000 0.450 304 D N -0.748 119.687 120.400 0.058 0.000 2.350 304 D HA 0.062 4.702 4.640 0.000 0.000 0.213 304 D C 0.678 176.998 176.300 0.033 0.000 1.031 304 D CA 0.266 54.294 54.000 0.046 0.000 0.861 304 D CB 0.545 41.367 40.800 0.037 0.000 0.926 304 D HN 0.022 nan 8.370 nan 0.000 0.520 305 V N 1.838 121.770 119.914 0.030 0.000 2.585 305 V HA -0.029 4.091 4.120 0.000 0.000 0.296 305 V C 0.656 176.754 176.094 0.007 0.000 1.035 305 V CA -0.318 61.991 62.300 0.015 0.000 1.084 305 V CB 1.000 32.829 31.823 0.010 0.000 0.953 305 V HN -0.109 nan 8.190 nan 0.000 0.483 306 K N 8.301 128.699 120.400 -0.003 0.000 2.284 306 K HA 0.373 4.693 4.320 0.000 0.000 0.287 306 K C -2.567 174.015 176.600 -0.030 0.000 1.081 306 K CA -2.287 53.990 56.287 -0.017 0.000 0.910 306 K CB 0.673 33.164 32.500 -0.014 0.000 1.088 306 K HN 0.331 nan 8.250 nan 0.000 0.478 307 P HA 0.116 nan 4.420 nan 0.000 0.268 307 P C -0.329 176.938 177.300 -0.053 0.000 1.205 307 P CA -0.032 63.033 63.100 -0.057 0.000 0.771 307 P CB 0.917 32.566 31.700 -0.084 0.000 0.858 308 E N 0.980 121.153 120.200 -0.045 0.000 2.251 308 E HA 0.274 4.624 4.350 0.000 0.000 0.194 308 E C 0.264 176.840 176.600 -0.041 0.000 0.964 308 E CA 0.209 56.587 56.400 -0.037 0.000 0.868 308 E CB 0.386 30.070 29.700 -0.026 0.000 0.828 308 E HN 0.532 nan 8.360 nan 0.000 0.481 309 A N 0.219 123.010 122.820 -0.049 0.000 2.606 309 A HA 0.356 4.676 4.320 0.000 0.000 0.293 309 A C 0.449 177.979 177.584 -0.090 0.000 1.082 309 A CA -0.722 51.282 52.037 -0.055 0.000 0.685 309 A CB 0.455 19.442 19.000 -0.023 0.000 1.284 309 A HN 0.210 nan 8.150 nan 0.000 0.408 310 I N -1.945 118.537 120.570 -0.146 0.000 2.454 310 I HA -0.090 4.080 4.170 0.000 0.000 0.254 310 I C 0.807 176.757 176.117 -0.279 0.000 1.156 310 I CA 1.379 62.532 61.300 -0.244 0.000 1.433 310 I CB -0.262 37.534 38.000 -0.339 0.000 1.082 310 I HN 0.592 nan 8.210 nan 0.000 0.432 311 H N 1.633 120.721 119.070 0.029 0.000 2.487 311 H HA 0.293 4.849 4.556 0.000 0.000 0.290 311 H C 0.201 175.503 175.328 -0.043 0.000 1.081 311 H CA -0.358 55.710 56.048 0.034 0.000 1.116 311 H CB -0.186 29.624 29.762 0.079 0.000 1.560 311 H HN 0.545 nan 8.280 nan 0.000 0.548 312 Q N 1.813 121.612 119.800 -0.002 0.000 2.315 312 Q HA 0.031 4.371 4.340 0.000 0.000 0.289 312 Q C -0.306 175.657 176.000 -0.062 0.000 1.044 312 Q CA 0.151 55.936 55.803 -0.029 0.000 0.920 312 Q CB 0.720 29.429 28.738 -0.048 0.000 1.214 312 Q HN 0.338 nan 8.270 nan 0.000 0.392 313 R N 1.725 122.196 120.500 -0.048 0.000 2.536 313 R HA 0.610 4.950 4.340 0.000 0.000 0.279 313 R C -0.759 175.508 176.300 -0.054 0.000 1.001 313 R CA -0.657 55.402 56.100 -0.067 0.000 1.027 313 R CB 1.563 31.824 30.300 -0.065 0.000 1.096 313 R HN 0.558 nan 8.270 nan 0.000 0.502 314 V N -1.274 118.606 119.914 -0.056 0.000 3.087 314 V HA 0.533 4.653 4.120 0.000 0.000 0.306 314 V C -2.796 173.290 176.094 -0.013 0.000 1.187 314 V CA -3.030 59.254 62.300 -0.027 0.000 0.999 314 V CB 2.032 33.844 31.823 -0.017 0.000 1.049 314 V HN 0.549 nan 8.190 nan 0.000 0.431 315 P HA 0.453 nan 4.420 nan 0.000 0.269 315 P C -1.056 176.266 177.300 0.038 0.000 1.209 315 P CA 0.022 63.148 63.100 0.042 0.000 0.776 315 P CB 0.616 32.345 31.700 0.049 0.000 0.876 316 L N 3.983 125.236 121.223 0.050 0.000 2.438 316 L HA 0.594 4.934 4.340 0.000 0.000 0.270 316 L C -1.548 175.307 176.870 -0.026 0.000 0.972 316 L CA -0.348 54.523 54.840 0.053 0.000 0.831 316 L CB 1.399 43.541 42.059 0.139 0.000 1.273 316 L HN 0.137 nan 8.230 nan 0.000 0.405 317 I N 6.402 126.941 120.570 -0.052 0.000 2.512 317 I HA 0.655 4.825 4.170 0.000 0.000 0.287 317 I C -1.153 174.945 176.117 -0.032 0.000 1.069 317 I CA -0.325 60.876 61.300 -0.165 0.000 1.056 317 I CB 1.917 39.674 38.000 -0.405 0.000 1.229 317 I HN 0.541 nan 8.210 nan 0.000 0.429 318 L N 3.951 125.202 121.223 0.046 0.000 2.479 318 L HA 1.170 5.510 4.340 0.000 0.000 0.255 318 L C -0.098 176.841 176.870 0.115 0.000 1.026 318 L CA -0.283 54.614 54.840 0.095 0.000 0.842 318 L CB 1.692 43.837 42.059 0.143 0.000 1.444 318 L HN 0.830 nan 8.230 nan 0.000 0.409 319 G N -0.508 108.347 108.800 0.092 0.000 2.291 319 G HA2 0.207 4.167 3.960 0.000 0.000 0.249 319 G HA3 0.207 4.167 3.960 0.000 0.000 0.249 319 G C -1.192 173.755 174.900 0.078 0.000 1.340 319 G CA -0.376 44.782 45.100 0.097 0.000 1.017 319 G HN 0.821 nan 8.290 nan 0.000 0.470 320 S N 2.871 118.625 115.700 0.090 0.000 2.552 320 S HA 0.339 4.809 4.470 0.000 0.000 0.289 320 S C -0.831 173.819 174.600 0.083 0.000 1.304 320 S CA 0.133 58.381 58.200 0.080 0.000 1.063 320 S CB 1.584 64.841 63.200 0.095 0.000 0.848 320 S HN 0.484 nan 8.310 nan 0.000 0.499 321 P HA -0.109 nan 4.420 nan 0.000 0.217 321 P C 0.908 178.252 177.300 0.074 0.000 1.150 321 P CA 1.094 64.229 63.100 0.058 0.000 0.832 321 P CB 0.173 31.898 31.700 0.041 0.000 0.787 322 E N -0.238 120.013 120.200 0.084 0.000 2.153 322 E HA -0.159 4.191 4.350 0.000 0.000 0.194 322 E C 1.682 178.366 176.600 0.141 0.000 0.988 322 E CA 0.941 57.402 56.400 0.100 0.000 0.811 322 E CB -0.319 29.439 29.700 0.097 0.000 0.746 322 E HN 0.323 nan 8.360 nan 0.000 0.466 323 D N 0.234 120.739 120.400 0.174 0.000 2.123 323 D HA -0.098 4.542 4.640 0.000 0.000 0.200 323 D C 2.135 178.536 176.300 0.169 0.000 0.976 323 D CA 0.782 54.931 54.000 0.247 0.000 0.831 323 D CB -0.049 40.938 40.800 0.310 0.000 0.974 323 D HN 0.033 nan 8.370 nan 0.000 0.469 324 V N 1.294 121.269 119.914 0.102 0.000 2.407 324 V HA -0.246 3.874 4.120 0.000 0.000 0.248 324 V C 2.466 178.605 176.094 0.075 0.000 1.055 324 V CA 1.548 63.878 62.300 0.051 0.000 1.049 324 V CB -0.529 31.318 31.823 0.040 0.000 0.662 324 V HN 0.167 nan 8.190 nan 0.000 0.455 325 Q N -0.375 119.473 119.800 0.079 0.000 2.079 325 Q HA -0.208 4.132 4.340 0.000 0.000 0.200 325 Q C 2.331 178.374 176.000 0.071 0.000 0.974 325 Q CA 1.626 57.468 55.803 0.065 0.000 0.840 325 Q CB -0.163 28.610 28.738 0.058 0.000 0.898 325 Q HN 0.691 nan 8.270 nan 0.000 0.430 326 E N -0.116 120.156 120.200 0.119 0.000 2.085 326 E HA -0.240 4.110 4.350 0.000 0.000 0.194 326 E C 1.722 178.403 176.600 0.135 0.000 0.994 326 E CA 1.225 57.723 56.400 0.164 0.000 0.801 326 E CB -0.176 29.691 29.700 0.279 0.000 0.743 326 E HN 0.364 nan 8.360 nan 0.000 0.453 327 Y N 1.367 121.582 120.300 -0.141 0.000 2.145 327 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 327 Y C 1.994 177.784 175.900 -0.185 0.000 1.145 327 Y CA 1.363 59.205 58.100 -0.429 0.000 1.148 327 Y CB -0.181 37.819 38.460 -0.767 0.000 0.981 327 Y HN -0.054 nan 8.280 nan 0.000 0.507 328 L N -0.807 120.381 121.223 -0.057 0.000 2.083 328 L HA -0.251 4.089 4.340 0.000 0.000 0.209 328 L C 2.283 179.081 176.870 -0.120 0.000 1.083 328 L CA 1.824 56.611 54.840 -0.088 0.000 0.752 328 L CB -0.918 41.147 42.059 0.010 0.000 0.899 328 L HN 0.235 nan 8.230 nan 0.000 0.433 329 T N -1.159 113.352 114.554 -0.072 0.000 2.759 329 T HA -0.207 4.143 4.350 0.000 0.000 0.269 329 T C 2.031 176.674 174.700 -0.095 0.000 1.042 329 T CA 1.523 63.589 62.100 -0.056 0.000 1.140 329 T CB -0.438 68.422 68.868 -0.014 0.000 0.864 329 T HN 0.407 nan 8.240 nan 0.000 0.455 330 C N 0.948 120.161 119.300 -0.145 0.000 2.429 330 C HA -0.011 4.449 4.460 0.000 0.000 0.277 330 C C 2.865 177.713 174.990 -0.236 0.000 1.262 330 C CA 0.115 59.026 59.018 -0.179 0.000 1.733 330 C CB -1.208 26.411 27.740 -0.202 0.000 2.010 330 C HN 0.366 nan 8.230 nan 0.000 0.483 331 V N 0.409 120.110 119.914 -0.356 0.000 2.295 331 V HA -0.299 3.821 4.120 0.000 0.000 0.246 331 V C 2.488 178.498 176.094 -0.141 0.000 1.049 331 V CA 2.245 64.382 62.300 -0.273 0.000 1.024 331 V CB -0.889 30.764 31.823 -0.282 0.000 0.648 331 V HN 0.610 nan 8.190 nan 0.000 0.447 332 Q N 0.318 120.049 119.800 -0.116 0.000 2.084 332 Q HA -0.267 4.073 4.340 0.000 0.000 0.202 332 Q C 2.306 178.272 176.000 -0.057 0.000 0.978 332 Q CA 2.121 57.884 55.803 -0.067 0.000 0.844 332 Q CB -0.111 28.597 28.738 -0.051 0.000 0.898 332 Q HN 0.764 nan 8.270 nan 0.000 0.426 333 K N -0.711 119.651 120.400 -0.064 0.000 2.217 333 K HA -0.060 4.260 4.320 0.000 0.000 0.202 333 K C 1.051 177.624 176.600 -0.046 0.000 1.051 333 K CA 1.410 57.668 56.287 -0.048 0.000 0.952 333 K CB 0.092 32.565 32.500 -0.045 0.000 0.736 333 K HN 0.138 nan 8.250 nan 0.000 0.453 334 N N 0.507 119.172 118.700 -0.058 0.000 2.280 334 N HA -0.025 4.715 4.740 0.000 0.000 0.192 334 N C 0.952 176.439 175.510 -0.038 0.000 1.109 334 N CA 0.020 53.042 53.050 -0.047 0.000 0.855 334 N CB 0.447 38.900 38.487 -0.056 0.000 0.974 334 N HN 0.238 nan 8.380 nan 0.000 0.482 335 Q N 1.163 120.940 119.800 -0.039 0.000 2.308 335 Q HA -0.049 4.291 4.340 0.000 0.000 0.209 335 Q C 0.458 176.447 176.000 -0.018 0.000 0.985 335 Q CA 0.675 56.461 55.803 -0.029 0.000 0.881 335 Q CB -0.086 28.635 28.738 -0.028 0.000 0.917 335 Q HN 0.420 nan 8.270 nan 0.000 0.443 336 A N 0.000 122.810 122.820 -0.017 0.000 2.254 336 A HA 0.000 4.320 4.320 0.000 0.000 0.244 336 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 336 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486