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 3m6a_1_F DATA FIRST_RESID 246 DATA SEQUENCE TGEVQTLTEK IEEAGMPDHV KETALKELNR YEKIPSSSAE SSVIRNYIDW DATA SEQUENCE LVALPWTDET DDKLDLKEAG RLLDEEHHGL EKVKERILEY LAVQKLTKSL DATA SEQUENCE KGPILCLAGP PGVGKTSLAK SIAKSLGRKF VRISLGGXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXRII QGMKKAGKLN PVFLLDEIDK MSXXXXXXXX XAMLEVLDPE DATA SEQUENCE QNSSFSDHYI EETFDLSKVL FIATANNLAT IPGPLRDRME IINIAGYTEI DATA SEQUENCE EKLEIVKDHL LPKQIKEHGL KKSNLQLRDQ AILDIIRYYT REAGVRSLER DATA SEQUENCE QLAAICRKAA KAIVAEERKR ITVTEKNLQD FIGKRIFRYG QAETEDQVGV DATA SEQUENCE VTGLAYTTVG GDTLSIEVSL SPGKGKLILT GKLGDVMRES AQAAFSYVRS DATA SEQUENCE KTEELGIEPD FHEKYDIHIH VPEGAVPKDG PAAGITMATA LVSALTGRAV DATA SEQUENCE SREVGMTGEI TLRGRVLPIG GLKEKALGAH RAGLTTIIAP KDNEKDIEDI DATA SEQUENCE PESVREGLTF ILASHLDEVL EHALV 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 246 T HA 0.000 nan 4.350 nan 0.000 0.228 246 T C 0.000 174.707 174.700 0.012 0.000 1.109 246 T CA 0.000 62.106 62.100 0.010 0.000 1.349 246 T CB 0.000 68.874 68.868 0.010 0.000 0.612 247 G N 1.500 110.307 108.800 0.012 0.000 2.797 247 G HA2 -0.157 3.804 3.960 0.000 0.000 0.686 247 G HA3 -0.157 3.804 3.960 0.000 0.000 0.686 247 G C -0.166 174.744 174.900 0.016 0.000 1.452 247 G CA 0.123 45.232 45.100 0.014 0.000 0.986 247 G HN 0.649 nan 8.290 nan 0.000 0.595 248 E N 0.109 120.320 120.200 0.017 0.000 2.405 248 E HA 0.014 4.365 4.350 0.000 0.000 0.194 248 E C 2.276 178.890 176.600 0.022 0.000 1.149 248 E CA 0.601 57.012 56.400 0.020 0.000 0.933 248 E CB -0.145 29.567 29.700 0.020 0.000 1.028 248 E HN 0.875 nan 8.360 nan 0.000 0.487 249 V N -1.578 118.349 119.914 0.021 0.000 3.510 249 V HA -0.144 3.976 4.120 0.000 0.000 0.270 249 V C 1.577 177.684 176.094 0.022 0.000 1.201 249 V CA 1.287 63.601 62.300 0.023 0.000 1.166 249 V CB -0.617 31.218 31.823 0.021 0.000 0.825 249 V HN 0.307 nan 8.190 nan 0.000 0.484 250 Q N -1.296 118.517 119.800 0.021 0.000 2.459 250 Q HA 0.075 4.416 4.340 0.000 0.000 0.260 250 Q C 1.881 177.895 176.000 0.023 0.000 0.828 250 Q CA 0.697 56.512 55.803 0.021 0.000 0.987 250 Q CB -0.432 28.317 28.738 0.018 0.000 1.216 250 Q HN 0.328 nan 8.270 nan 0.000 0.558 251 T N 2.342 116.910 114.554 0.023 0.000 2.680 251 T HA -0.175 4.175 4.350 0.000 0.000 0.268 251 T C 1.698 176.416 174.700 0.030 0.000 1.033 251 T CA 1.937 64.053 62.100 0.025 0.000 1.152 251 T CB -0.208 68.675 68.868 0.025 0.000 0.859 251 T HN 0.205 nan 8.240 nan 0.000 0.452 252 L N 0.429 121.672 121.223 0.033 0.000 2.187 252 L HA 0.014 4.354 4.340 0.000 0.000 0.197 252 L C 3.143 180.035 176.870 0.037 0.000 1.090 252 L CA 1.359 56.223 54.840 0.040 0.000 0.781 252 L CB -1.524 40.561 42.059 0.044 0.000 0.956 252 L HN 0.325 nan 8.230 nan 0.000 0.463 253 T N -2.042 112.532 114.554 0.033 0.000 2.653 253 T HA -0.289 4.062 4.350 0.000 0.000 0.267 253 T C 1.704 176.418 174.700 0.024 0.000 1.037 253 T CA 1.701 63.819 62.100 0.028 0.000 1.159 253 T CB -0.517 68.366 68.868 0.025 0.000 0.859 253 T HN 0.219 nan 8.240 nan 0.000 0.449 254 E N 1.677 121.890 120.200 0.023 0.000 2.021 254 E HA -0.125 4.226 4.350 0.000 0.000 0.200 254 E C 2.234 178.847 176.600 0.021 0.000 1.015 254 E CA 1.493 57.905 56.400 0.020 0.000 0.824 254 E CB -0.371 29.341 29.700 0.020 0.000 0.762 254 E HN 0.647 nan 8.360 nan 0.000 0.454 255 K N 0.348 120.764 120.400 0.028 0.000 2.574 255 K HA -0.009 4.311 4.320 0.000 0.000 0.193 255 K C 2.070 178.690 176.600 0.033 0.000 1.035 255 K CA 0.225 56.531 56.287 0.032 0.000 0.982 255 K CB -0.040 32.484 32.500 0.040 0.000 0.795 255 K HN 0.176 nan 8.250 nan 0.000 0.491 256 I N 0.496 121.082 120.570 0.027 0.000 2.339 256 I HA -0.165 4.005 4.170 0.000 0.000 0.245 256 I C 2.366 178.480 176.117 -0.005 0.000 1.096 256 I CA 0.820 62.132 61.300 0.020 0.000 1.408 256 I CB -0.114 37.900 38.000 0.023 0.000 1.092 256 I HN 0.162 nan 8.210 nan 0.000 0.423 257 E N 2.160 122.356 120.200 -0.005 0.000 2.516 257 E HA -0.148 4.203 4.350 0.000 0.000 0.199 257 E C 0.789 177.380 176.600 -0.015 0.000 1.069 257 E CA 0.019 56.408 56.400 -0.019 0.000 0.876 257 E CB 0.034 29.729 29.700 -0.008 0.000 0.843 257 E HN 0.442 nan 8.360 nan 0.000 0.530 258 E N -0.497 119.702 120.200 -0.001 0.000 2.485 258 E HA -0.104 4.247 4.350 0.000 0.000 0.266 258 E C 0.947 177.547 176.600 -0.000 0.000 1.090 258 E CA 0.412 56.817 56.400 0.008 0.000 0.987 258 E CB 0.711 30.425 29.700 0.023 0.000 0.974 258 E HN 0.110 nan 8.360 nan 0.000 0.455 259 A N 3.913 126.739 122.820 0.010 0.000 1.927 259 A HA -0.141 4.179 4.320 0.000 0.000 0.220 259 A C 1.302 178.894 177.584 0.014 0.000 1.185 259 A CA 1.760 53.803 52.037 0.011 0.000 0.639 259 A CB -1.235 17.778 19.000 0.022 0.000 0.820 259 A HN 0.685 nan 8.150 nan 0.000 0.451 260 G N -2.645 106.176 108.800 0.036 0.000 2.432 260 G HA2 0.396 4.356 3.960 0.000 0.000 0.239 260 G HA3 0.396 4.356 3.960 0.000 0.000 0.239 260 G C 0.117 175.021 174.900 0.007 0.000 1.291 260 G CA 0.261 45.403 45.100 0.069 0.000 0.863 260 G HN 0.744 nan 8.290 nan 0.000 0.560 261 M N 1.257 120.830 119.600 -0.045 0.000 2.995 261 M HA -0.137 4.343 4.480 0.000 0.000 0.191 261 M C -2.261 173.828 176.300 -0.351 0.000 1.069 261 M CA -0.013 55.106 55.300 -0.300 0.000 0.748 261 M CB -1.107 31.381 32.600 -0.187 0.000 1.622 261 M HN 0.473 nan 8.290 nan 0.000 0.747 262 P HA 0.044 nan 4.420 nan 0.000 0.213 262 P C 0.161 177.214 177.300 -0.412 0.000 1.176 262 P CA 0.713 63.650 63.100 -0.272 0.000 0.894 262 P CB 0.170 31.814 31.700 -0.093 0.000 0.771 263 D N -0.809 119.390 120.400 -0.334 0.000 2.648 263 D HA -0.092 4.548 4.640 0.000 0.000 0.229 263 D C 0.800 176.920 176.300 -0.301 0.000 1.119 263 D CA 0.862 54.730 54.000 -0.220 0.000 0.850 263 D CB 0.167 40.819 40.800 -0.247 0.000 1.169 263 D HN 0.235 nan 8.370 nan 0.000 0.489 264 H N 1.219 120.206 119.070 -0.139 0.000 2.547 264 H HA 0.087 4.643 4.556 0.000 0.000 0.272 264 H C 1.977 177.253 175.328 -0.086 0.000 0.971 264 H CA 0.092 56.077 56.048 -0.105 0.000 1.245 264 H CB 0.070 29.793 29.762 -0.066 0.000 1.440 264 H HN 0.211 nan 8.280 nan 0.000 0.540 265 V N 1.669 121.607 119.914 0.040 0.000 2.546 265 V HA -0.321 3.799 4.120 0.000 0.000 0.254 265 V C 2.105 178.198 176.094 -0.003 0.000 1.076 265 V CA 2.408 64.719 62.300 0.018 0.000 1.087 265 V CB -0.473 31.360 31.823 0.016 0.000 0.674 265 V HN 0.611 nan 8.190 nan 0.000 0.470 266 K N 0.306 120.661 120.400 -0.075 0.000 2.214 266 K HA 0.000 4.321 4.320 0.000 0.000 0.201 266 K C 2.040 178.602 176.600 -0.064 0.000 1.049 266 K CA 0.924 57.166 56.287 -0.074 0.000 0.978 266 K CB -0.411 31.954 32.500 -0.226 0.000 0.842 266 K HN 0.299 nan 8.250 nan 0.000 0.474 267 E N 0.979 121.103 120.200 -0.127 0.000 2.219 267 E HA -0.184 4.167 4.350 0.000 0.000 0.198 267 E C 1.123 177.709 176.600 -0.024 0.000 0.998 267 E CA 1.803 58.143 56.400 -0.100 0.000 0.818 267 E CB -0.112 29.490 29.700 -0.162 0.000 0.741 267 E HN 0.449 nan 8.360 nan 0.000 0.477 268 T N 0.399 114.954 114.554 0.001 0.000 2.555 268 T HA -0.226 4.124 4.350 0.000 0.000 0.264 268 T C 1.887 176.606 174.700 0.032 0.000 1.083 268 T CA 1.711 63.825 62.100 0.023 0.000 1.179 268 T CB -0.539 68.347 68.868 0.030 0.000 0.863 268 T HN 0.356 nan 8.240 nan 0.000 0.412 269 A N 0.878 123.725 122.820 0.045 0.000 2.139 269 A HA -0.022 4.298 4.320 0.000 0.000 0.221 269 A C 2.198 179.825 177.584 0.071 0.000 1.159 269 A CA 1.123 53.200 52.037 0.065 0.000 0.662 269 A CB -0.914 18.148 19.000 0.104 0.000 0.796 269 A HN 0.473 nan 8.150 nan 0.000 0.463 270 L N -0.994 120.263 121.223 0.056 0.000 1.947 270 L HA -0.130 4.210 4.340 0.000 0.000 0.211 270 L C 2.528 179.427 176.870 0.049 0.000 1.098 270 L CA 1.780 56.656 54.840 0.059 0.000 0.767 270 L CB -0.660 41.411 42.059 0.019 0.000 0.891 270 L HN 0.368 nan 8.230 nan 0.000 0.436 271 K N 0.213 120.632 120.400 0.032 0.000 2.286 271 K HA -0.216 4.104 4.320 0.000 0.000 0.203 271 K C 1.769 178.396 176.600 0.045 0.000 1.045 271 K CA 1.323 57.630 56.287 0.034 0.000 0.935 271 K CB 0.070 32.583 32.500 0.021 0.000 0.737 271 K HN 0.317 nan 8.250 nan 0.000 0.460 272 E N 0.582 120.808 120.200 0.045 0.000 2.007 272 E HA -0.209 4.141 4.350 0.000 0.000 0.203 272 E C 1.806 178.464 176.600 0.098 0.000 1.020 272 E CA 1.565 57.998 56.400 0.055 0.000 0.845 272 E CB -0.184 29.543 29.700 0.046 0.000 0.779 272 E HN 0.286 nan 8.360 nan 0.000 0.466 273 L N 1.623 122.893 121.223 0.078 0.000 2.642 273 L HA -0.132 4.209 4.340 0.000 0.000 0.236 273 L C 2.110 179.034 176.870 0.090 0.000 1.169 273 L CA 0.020 54.907 54.840 0.079 0.000 0.851 273 L CB -0.469 41.495 42.059 -0.158 0.000 0.968 273 L HN 0.223 nan 8.230 nan 0.000 0.453 274 N N 1.307 120.061 118.700 0.090 0.000 2.240 274 N HA -0.108 4.632 4.740 0.000 0.000 0.187 274 N C 1.498 177.069 175.510 0.101 0.000 1.042 274 N CA 0.993 54.091 53.050 0.081 0.000 0.861 274 N CB 0.045 38.567 38.487 0.059 0.000 1.026 274 N HN 0.079 nan 8.380 nan 0.000 0.441 275 R N 0.055 120.602 120.500 0.079 0.000 2.500 275 R HA -0.097 4.243 4.340 0.000 0.000 0.212 275 R C 0.521 176.860 176.300 0.066 0.000 1.330 275 R CA -0.041 56.093 56.100 0.056 0.000 1.262 275 R CB -0.478 29.838 30.300 0.025 0.000 0.998 275 R HN 0.371 nan 8.270 nan 0.000 0.484 276 Y N 0.779 121.070 120.300 -0.015 0.000 3.287 276 Y HA -0.108 4.442 4.550 0.000 0.000 0.222 276 Y C 0.696 176.587 175.900 -0.016 0.000 0.849 276 Y CA 1.094 59.181 58.100 -0.022 0.000 0.934 276 Y CB 0.423 38.863 38.460 -0.033 0.000 1.133 276 Y HN -0.026 nan 8.280 nan 0.000 0.522 277 E N 0.792 121.231 120.200 0.398 0.000 3.351 277 E HA 0.086 4.437 4.350 0.000 0.000 0.220 277 E C 0.493 177.181 176.600 0.147 0.000 1.150 277 E CA -0.199 56.323 56.400 0.203 0.000 1.359 277 E CB 0.816 30.676 29.700 0.266 0.000 1.365 277 E HN 0.209 nan 8.360 nan 0.000 0.434 278 K N 0.797 121.257 120.400 0.100 0.000 2.360 278 K HA -0.061 4.259 4.320 0.000 0.000 0.201 278 K C 0.286 176.914 176.600 0.045 0.000 1.046 278 K CA 0.782 57.106 56.287 0.062 0.000 0.940 278 K CB -0.036 32.491 32.500 0.046 0.000 0.748 278 K HN 0.333 nan 8.250 nan 0.000 0.465 279 I N 2.504 123.099 120.570 0.042 0.000 2.312 279 I HA 0.209 4.380 4.170 0.000 0.000 0.291 279 I C -1.959 174.182 176.117 0.039 0.000 1.031 279 I CA -2.139 59.178 61.300 0.028 0.000 1.293 279 I CB 1.130 39.136 38.000 0.011 0.000 1.403 279 I HN 0.036 nan 8.210 nan 0.000 0.484 280 P HA 0.383 nan 4.420 nan 0.000 0.340 280 P C -0.059 177.255 177.300 0.023 0.000 1.299 280 P CA -0.420 62.694 63.100 0.023 0.000 0.813 280 P CB 0.408 32.118 31.700 0.017 0.000 1.911 281 S N -0.566 115.144 115.700 0.017 0.000 2.647 281 S HA 0.013 4.483 4.470 0.000 0.000 0.251 281 S C 0.973 175.582 174.600 0.014 0.000 1.320 281 S CA -0.001 58.207 58.200 0.014 0.000 0.968 281 S CB -0.756 62.450 63.200 0.010 0.000 1.005 281 S HN 0.477 nan 8.310 nan 0.000 0.576 282 S N 1.358 117.064 115.700 0.009 0.000 4.053 282 S HA 0.145 4.615 4.470 0.000 0.000 0.184 282 S C 0.439 175.041 174.600 0.002 0.000 1.324 282 S CA -0.472 57.731 58.200 0.005 0.000 0.956 282 S CB -1.072 62.130 63.200 0.002 0.000 1.503 282 S HN 0.586 nan 8.310 nan 0.000 0.440 283 S N 2.196 117.900 115.700 0.006 0.000 2.592 283 S HA 0.330 4.800 4.470 0.000 0.000 0.256 283 S C 1.721 176.319 174.600 -0.003 0.000 1.369 283 S CA 0.090 58.293 58.200 0.005 0.000 0.984 283 S CB 0.306 63.513 63.200 0.012 0.000 0.919 283 S HN 0.829 nan 8.310 nan 0.000 0.576 284 A N 1.786 124.604 122.820 -0.004 0.000 2.032 284 A HA -0.102 4.218 4.320 0.000 0.000 0.221 284 A C 2.020 179.594 177.584 -0.018 0.000 1.165 284 A CA 1.711 53.741 52.037 -0.012 0.000 0.645 284 A CB -0.628 18.366 19.000 -0.010 0.000 0.807 284 A HN 0.866 nan 8.150 nan 0.000 0.453 285 E N -0.574 119.620 120.200 -0.009 0.000 2.051 285 E HA -0.084 4.266 4.350 0.000 0.000 0.189 285 E C 2.039 178.621 176.600 -0.031 0.000 0.979 285 E CA 1.126 57.518 56.400 -0.014 0.000 0.803 285 E CB -0.858 28.852 29.700 0.018 0.000 0.761 285 E HN 0.502 nan 8.360 nan 0.000 0.451 286 S N 0.607 116.300 115.700 -0.012 0.000 2.584 286 S HA -0.042 4.428 4.470 0.000 0.000 0.240 286 S C 1.622 176.203 174.600 -0.032 0.000 0.975 286 S CA 0.682 58.873 58.200 -0.014 0.000 0.949 286 S CB -0.085 63.120 63.200 0.008 0.000 0.761 286 S HN 0.072 nan 8.310 nan 0.000 0.536 287 S N -0.199 115.478 115.700 -0.039 0.000 2.492 287 S HA 0.137 4.607 4.470 0.000 0.000 0.218 287 S C 1.531 176.091 174.600 -0.067 0.000 1.016 287 S CA 0.254 58.428 58.200 -0.044 0.000 0.916 287 S CB 0.163 63.342 63.200 -0.036 0.000 0.791 287 S HN 0.370 nan 8.310 nan 0.000 0.513 288 V N 3.034 122.899 119.914 -0.082 0.000 2.270 288 V HA -0.110 4.010 4.120 0.000 0.000 0.218 288 V C 2.156 178.182 176.094 -0.112 0.000 0.997 288 V CA 1.128 63.366 62.300 -0.103 0.000 1.019 288 V CB -0.649 31.106 31.823 -0.113 0.000 0.657 288 V HN 0.345 nan 8.190 nan 0.000 0.470 289 I N 0.445 120.913 120.570 -0.170 0.000 2.479 289 I HA -0.276 3.895 4.170 0.000 0.000 0.258 289 I C 2.593 178.656 176.117 -0.090 0.000 1.165 289 I CA 1.666 62.855 61.300 -0.185 0.000 1.422 289 I CB -1.513 36.231 38.000 -0.427 0.000 1.087 289 I HN 0.499 nan 8.210 nan 0.000 0.441 290 R N 1.255 121.702 120.500 -0.089 0.000 2.159 290 R HA -0.277 4.063 4.340 0.000 0.000 0.252 290 R C 2.144 178.433 176.300 -0.017 0.000 1.144 290 R CA 2.418 58.493 56.100 -0.043 0.000 0.961 290 R CB -0.264 30.013 30.300 -0.039 0.000 0.877 290 R HN 0.343 nan 8.270 nan 0.000 0.444 291 N N -0.439 118.235 118.700 -0.043 0.000 2.336 291 N HA -0.143 4.597 4.740 0.000 0.000 0.177 291 N C 1.494 176.963 175.510 -0.069 0.000 1.018 291 N CA 0.929 53.936 53.050 -0.071 0.000 0.878 291 N CB -0.315 38.075 38.487 -0.161 0.000 0.997 291 N HN 0.339 nan 8.380 nan 0.000 0.433 292 Y N 1.373 121.552 120.300 -0.202 0.000 2.271 292 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 292 Y C 2.268 178.157 175.900 -0.018 0.000 1.189 292 Y CA 1.380 59.388 58.100 -0.154 0.000 1.229 292 Y CB -0.107 38.282 38.460 -0.119 0.000 0.973 292 Y HN 0.134 nan 8.280 nan 0.000 0.537 293 I N -0.596 120.108 120.570 0.222 0.000 2.406 293 I HA -0.249 3.922 4.170 0.000 0.000 0.249 293 I C 1.544 177.766 176.117 0.176 0.000 1.122 293 I CA 1.848 63.271 61.300 0.205 0.000 1.431 293 I CB -0.203 37.877 38.000 0.132 0.000 1.087 293 I HN 0.181 nan 8.210 nan 0.000 0.424 294 D N 0.350 120.838 120.400 0.147 0.000 2.084 294 D HA -0.217 4.424 4.640 0.000 0.000 0.196 294 D C 1.709 178.173 176.300 0.274 0.000 0.985 294 D CA 1.377 55.484 54.000 0.179 0.000 0.826 294 D CB -0.301 40.593 40.800 0.156 0.000 0.978 294 D HN 0.370 nan 8.370 nan 0.000 0.456 295 W N 0.903 122.214 121.300 0.018 0.000 2.313 295 W HA -0.100 4.560 4.660 0.001 0.000 0.293 295 W C 2.057 178.594 176.519 0.030 0.000 1.216 295 W CA 0.513 57.854 57.345 -0.007 0.000 1.223 295 W CB -0.969 28.452 29.460 -0.065 0.000 1.138 295 W HN 0.083 nan 8.180 nan 0.000 0.535 296 L N -0.605 120.795 121.223 0.295 0.000 2.478 296 L HA -0.105 4.235 4.340 0.000 0.000 0.223 296 L C 1.796 178.841 176.870 0.293 0.000 1.140 296 L CA 0.342 55.355 54.840 0.287 0.000 0.842 296 L CB -0.139 42.082 42.059 0.269 0.000 0.953 296 L HN -0.245 nan 8.230 nan 0.000 0.452 297 V N -1.044 119.009 119.914 0.231 0.000 2.649 297 V HA -0.046 4.074 4.120 0.000 0.000 0.248 297 V C 2.405 178.619 176.094 0.201 0.000 1.054 297 V CA 1.322 63.742 62.300 0.200 0.000 1.073 297 V CB -0.260 31.651 31.823 0.147 0.000 0.699 297 V HN 0.455 nan 8.190 nan 0.000 0.463 298 A N -0.131 122.784 122.820 0.159 0.000 1.943 298 A HA 0.219 4.539 4.320 0.000 0.000 0.213 298 A C 1.142 178.766 177.584 0.068 0.000 1.181 298 A CA 0.072 52.165 52.037 0.093 0.000 0.653 298 A CB -0.376 18.640 19.000 0.027 0.000 0.833 298 A HN 0.452 nan 8.150 nan 0.000 0.451 299 L N 0.873 122.132 121.223 0.059 0.000 2.781 299 L HA -0.046 4.295 4.340 0.000 0.000 0.308 299 L C -2.339 174.313 176.870 -0.363 0.000 1.240 299 L CA -0.700 54.062 54.840 -0.130 0.000 0.873 299 L CB -0.448 41.609 42.059 -0.004 0.000 1.144 299 L HN 0.176 nan 8.230 nan 0.000 0.505 300 P HA 0.201 nan 4.420 nan 0.000 0.279 300 P C -0.865 175.881 177.300 -0.924 0.000 1.252 300 P CA -0.127 62.697 63.100 -0.461 0.000 0.811 300 P CB 0.857 32.432 31.700 -0.208 0.000 1.035 301 W N -1.404 119.930 121.300 0.057 0.000 5.574 301 W HA 0.052 4.712 4.660 0.000 0.000 0.161 301 W C 2.050 178.565 176.519 -0.006 0.000 2.152 301 W CA 0.351 57.694 57.345 -0.003 0.000 1.951 301 W CB -0.857 28.595 29.460 -0.014 0.000 0.653 301 W HN 0.058 nan 8.180 nan 0.000 1.116 302 T N 0.606 115.319 114.554 0.264 0.000 2.770 302 T HA -0.070 4.280 4.350 0.000 0.000 0.263 302 T C 0.079 174.834 174.700 0.092 0.000 1.039 302 T CA 1.245 63.431 62.100 0.144 0.000 1.142 302 T CB -0.678 68.262 68.868 0.120 0.000 0.868 302 T HN -0.135 nan 8.240 nan 0.000 0.435 303 D N 2.973 123.422 120.400 0.083 0.000 2.426 303 D HA 0.029 4.669 4.640 0.000 0.000 0.271 303 D C 0.134 176.454 176.300 0.034 0.000 1.376 303 D CA 0.414 54.444 54.000 0.049 0.000 1.149 303 D CB -0.120 40.703 40.800 0.039 0.000 1.118 303 D HN 0.507 nan 8.370 nan 0.000 0.529 304 E N 1.688 121.909 120.200 0.035 0.000 2.042 304 E HA 0.108 4.458 4.350 0.000 0.000 0.260 304 E C -0.487 176.129 176.600 0.026 0.000 0.975 304 E CA -0.709 55.708 56.400 0.028 0.000 0.799 304 E CB 0.273 29.991 29.700 0.029 0.000 1.131 304 E HN 0.138 nan 8.360 nan 0.000 0.423 305 T N 2.690 117.259 114.554 0.024 0.000 2.849 305 T HA -0.050 4.300 4.350 0.000 0.000 0.289 305 T C -0.219 174.495 174.700 0.023 0.000 1.010 305 T CA -0.147 61.967 62.100 0.023 0.000 1.161 305 T CB 0.198 69.081 68.868 0.025 0.000 0.989 305 T HN 0.365 nan 8.240 nan 0.000 0.523 306 D N 2.903 123.316 120.400 0.021 0.000 2.346 306 D HA 0.142 4.782 4.640 0.000 0.000 0.260 306 D C 0.157 176.469 176.300 0.020 0.000 1.252 306 D CA 0.017 54.028 54.000 0.019 0.000 0.895 306 D CB 0.363 41.174 40.800 0.017 0.000 1.097 306 D HN 0.419 nan 8.370 nan 0.000 0.489 307 D N 2.473 122.885 120.400 0.020 0.000 2.341 307 D HA 0.152 4.792 4.640 0.000 0.000 0.245 307 D C 0.212 176.523 176.300 0.019 0.000 1.106 307 D CA 0.002 54.015 54.000 0.022 0.000 0.905 307 D CB 1.087 41.901 40.800 0.023 0.000 1.202 307 D HN 0.098 nan 8.370 nan 0.000 0.426 308 K N 2.046 122.458 120.400 0.021 0.000 2.376 308 K HA 0.415 4.735 4.320 0.000 0.000 0.257 308 K C -0.460 176.151 176.600 0.019 0.000 0.939 308 K CA -0.596 55.701 56.287 0.018 0.000 0.809 308 K CB 1.775 34.285 32.500 0.017 0.000 1.121 308 K HN 0.323 nan 8.250 nan 0.000 0.425 309 L N 2.370 123.602 121.223 0.015 0.000 2.732 309 L HA 0.235 4.575 4.340 0.000 0.000 0.246 309 L C -0.102 176.776 176.870 0.013 0.000 1.407 309 L CA -0.522 54.327 54.840 0.015 0.000 0.861 309 L CB 0.736 42.800 42.059 0.009 0.000 1.161 309 L HN 0.383 nan 8.230 nan 0.000 0.510 310 D N 1.620 122.029 120.400 0.015 0.000 2.499 310 D HA 0.232 4.872 4.640 0.000 0.000 0.225 310 D C 1.235 177.544 176.300 0.015 0.000 1.124 310 D CA -0.279 53.729 54.000 0.013 0.000 0.938 310 D CB 0.951 41.758 40.800 0.011 0.000 1.014 310 D HN 0.290 nan 8.370 nan 0.000 0.517 311 L N 2.528 123.759 121.223 0.015 0.000 2.021 311 L HA -0.260 4.081 4.340 0.000 0.000 0.215 311 L C 2.357 179.237 176.870 0.016 0.000 1.074 311 L CA 1.154 56.004 54.840 0.017 0.000 0.760 311 L CB -0.499 41.569 42.059 0.015 0.000 0.889 311 L HN 0.291 nan 8.230 nan 0.000 0.433 312 K N 0.170 120.577 120.400 0.012 0.000 2.144 312 K HA -0.259 4.061 4.320 0.000 0.000 0.209 312 K C 1.655 178.261 176.600 0.012 0.000 1.047 312 K CA 1.778 58.071 56.287 0.010 0.000 0.927 312 K CB -0.032 32.472 32.500 0.008 0.000 0.716 312 K HN 0.318 nan 8.250 nan 0.000 0.454 313 E N -1.381 118.827 120.200 0.013 0.000 3.033 313 E HA 0.111 4.461 4.350 0.000 0.000 0.420 313 E C 1.387 177.999 176.600 0.021 0.000 0.478 313 E CA 1.073 57.482 56.400 0.015 0.000 2.555 313 E CB -0.395 29.314 29.700 0.014 0.000 1.927 313 E HN 0.167 nan 8.360 nan 0.000 0.499 314 A N -0.291 122.544 122.820 0.025 0.000 1.724 314 A HA -0.424 3.896 4.320 0.000 0.000 0.348 314 A C 2.341 179.946 177.584 0.035 0.000 4.921 314 A CA 3.640 55.697 52.037 0.033 0.000 1.023 314 A CB -2.523 16.498 19.000 0.036 0.000 0.540 314 A HN 0.726 nan 8.150 nan 0.000 0.472 315 G N -2.221 106.597 108.800 0.031 0.000 2.550 315 G HA2 -0.214 3.746 3.960 0.000 0.000 0.222 315 G HA3 -0.214 3.746 3.960 0.000 0.000 0.222 315 G C 1.263 176.180 174.900 0.028 0.000 1.113 315 G CA 1.758 46.875 45.100 0.028 0.000 0.748 315 G HN 0.594 nan 8.290 nan 0.000 0.585 316 R N -0.770 119.746 120.500 0.026 0.000 2.586 316 R HA 0.480 4.820 4.340 0.000 0.000 0.336 316 R C 1.560 177.877 176.300 0.028 0.000 1.060 316 R CA -0.169 55.946 56.100 0.024 0.000 1.079 316 R CB -0.181 30.128 30.300 0.015 0.000 1.317 316 R HN 0.434 nan 8.270 nan 0.000 0.568 317 L N -0.938 120.308 121.223 0.038 0.000 2.425 317 L HA 0.211 4.551 4.340 0.000 0.000 0.215 317 L C 1.122 178.039 176.870 0.078 0.000 1.065 317 L CA 0.493 55.358 54.840 0.042 0.000 0.842 317 L CB 0.190 42.270 42.059 0.036 0.000 1.033 317 L HN 0.170 nan 8.230 nan 0.000 0.474 318 L N 0.087 121.366 121.223 0.093 0.000 2.079 318 L HA -0.214 4.126 4.340 0.000 0.000 0.210 318 L C 1.374 178.346 176.870 0.170 0.000 1.081 318 L CA 1.330 56.261 54.840 0.151 0.000 0.752 318 L CB -0.752 41.351 42.059 0.073 0.000 0.896 318 L HN 0.307 nan 8.230 nan 0.000 0.433 319 D N -0.644 119.816 120.400 0.101 0.000 2.363 319 D HA -0.123 4.517 4.640 0.000 0.000 0.226 319 D C 1.899 178.262 176.300 0.105 0.000 1.020 319 D CA 0.470 54.527 54.000 0.095 0.000 0.892 319 D CB 0.184 41.009 40.800 0.042 0.000 0.900 319 D HN 0.380 nan 8.370 nan 0.000 0.531 320 E N 0.336 120.584 120.200 0.081 0.000 2.276 320 E HA -0.004 4.346 4.350 0.000 0.000 0.193 320 E C 0.631 177.249 176.600 0.030 0.000 0.983 320 E CA 0.433 56.845 56.400 0.021 0.000 0.861 320 E CB 0.373 30.070 29.700 -0.004 0.000 0.817 320 E HN 0.166 nan 8.360 nan 0.000 0.485 321 E N -0.650 119.600 120.200 0.082 0.000 2.758 321 E HA 0.165 4.516 4.350 0.000 0.000 0.215 321 E C -1.151 175.264 176.600 -0.309 0.000 0.985 321 E CA -0.081 56.291 56.400 -0.045 0.000 1.102 321 E CB 0.829 30.437 29.700 -0.154 0.000 1.042 321 E HN 0.168 nan 8.360 nan 0.000 0.480 322 H N -1.494 117.679 119.070 0.172 0.000 3.086 322 H HA 0.138 4.694 4.556 0.000 0.000 0.353 322 H C 0.060 175.361 175.328 -0.045 0.000 1.134 322 H CA -0.639 55.419 56.048 0.017 0.000 1.248 322 H CB 1.184 30.963 29.762 0.029 0.000 1.878 322 H HN -0.018 nan 8.280 nan 0.000 0.527 323 H N 2.094 120.999 119.070 -0.276 0.000 2.390 323 H HA 0.043 4.599 4.556 0.000 0.000 0.314 323 H C 1.481 176.803 175.328 -0.009 0.000 1.053 323 H CA 1.604 57.504 56.048 -0.248 0.000 1.353 323 H CB -0.095 29.418 29.762 -0.414 0.000 1.464 323 H HN 0.728 nan 8.280 nan 0.000 0.571 324 G N 0.670 109.519 108.800 0.081 0.000 2.830 324 G HA2 0.043 4.003 3.960 0.000 0.000 0.172 324 G HA3 0.043 4.003 3.960 0.000 0.000 0.172 324 G C 0.662 175.593 174.900 0.051 0.000 1.782 324 G CA 0.543 45.675 45.100 0.053 0.000 0.900 324 G HN 0.633 nan 8.290 nan 0.000 0.389 325 L N 0.130 121.416 121.223 0.105 0.000 3.976 325 L HA -0.253 4.087 4.340 0.000 0.000 0.418 325 L C 1.917 178.789 176.870 0.003 0.000 1.177 325 L CA 0.672 55.538 54.840 0.043 0.000 0.968 325 L CB -1.525 40.550 42.059 0.026 0.000 1.933 325 L HN 0.529 nan 8.230 nan 0.000 0.976 326 E N 0.781 120.983 120.200 0.002 0.000 2.048 326 E HA -0.257 4.093 4.350 0.000 0.000 0.202 326 E C 1.920 178.515 176.600 -0.008 0.000 1.021 326 E CA 2.056 58.451 56.400 -0.009 0.000 0.825 326 E CB -0.122 29.573 29.700 -0.009 0.000 0.756 326 E HN 0.507 nan 8.360 nan 0.000 0.454 327 K N 0.400 120.796 120.400 -0.007 0.000 2.148 327 K HA -0.091 4.229 4.320 0.000 0.000 0.204 327 K C 1.954 178.545 176.600 -0.014 0.000 1.050 327 K CA 0.918 57.199 56.287 -0.009 0.000 0.942 327 K CB 0.055 32.550 32.500 -0.009 0.000 0.724 327 K HN -0.006 nan 8.250 nan 0.000 0.446 328 V N 1.262 121.162 119.914 -0.023 0.000 2.515 328 V HA -0.213 3.907 4.120 0.000 0.000 0.250 328 V C 1.856 177.927 176.094 -0.038 0.000 1.058 328 V CA 1.639 63.917 62.300 -0.036 0.000 1.064 328 V CB -0.310 31.481 31.823 -0.053 0.000 0.675 328 V HN 0.295 nan 8.190 nan 0.000 0.461 329 K N 0.223 120.604 120.400 -0.032 0.000 2.007 329 K HA -0.166 4.154 4.320 0.000 0.000 0.206 329 K C 2.164 178.764 176.600 -0.001 0.000 1.047 329 K CA 1.314 57.587 56.287 -0.023 0.000 0.937 329 K CB -0.250 32.240 32.500 -0.016 0.000 0.718 329 K HN 0.286 nan 8.250 nan 0.000 0.438 330 E N 1.057 121.257 120.200 0.000 0.000 2.301 330 E HA -0.215 4.135 4.350 0.000 0.000 0.202 330 E C 1.534 178.145 176.600 0.018 0.000 1.017 330 E CA 1.371 57.776 56.400 0.009 0.000 0.831 330 E CB 0.100 29.803 29.700 0.005 0.000 0.742 330 E HN 0.065 nan 8.360 nan 0.000 0.491 331 R N -0.584 119.924 120.500 0.014 0.000 2.334 331 R HA 0.134 4.474 4.340 0.000 0.000 0.212 331 R C 1.398 177.727 176.300 0.048 0.000 0.897 331 R CA 0.107 56.223 56.100 0.027 0.000 1.056 331 R CB 0.338 30.643 30.300 0.008 0.000 1.046 331 R HN 0.286 nan 8.270 nan 0.000 0.513 332 I N 0.510 121.102 120.570 0.036 0.000 2.584 332 I HA -0.134 4.037 4.170 0.000 0.000 0.255 332 I C 2.084 178.273 176.117 0.120 0.000 1.145 332 I CA 0.941 62.279 61.300 0.062 0.000 1.462 332 I CB -0.543 37.469 38.000 0.020 0.000 1.102 332 I HN 0.086 nan 8.210 nan 0.000 0.433 333 L N 0.336 121.606 121.223 0.077 0.000 2.131 333 L HA -0.076 4.264 4.340 0.000 0.000 0.206 333 L C 2.425 179.336 176.870 0.069 0.000 1.087 333 L CA 0.895 55.776 54.840 0.067 0.000 0.767 333 L CB -0.582 41.502 42.059 0.040 0.000 0.917 333 L HN 0.184 nan 8.230 nan 0.000 0.441 334 E N -0.014 120.229 120.200 0.071 0.000 2.097 334 E HA -0.302 4.048 4.350 0.000 0.000 0.196 334 E C 1.735 178.391 176.600 0.094 0.000 1.000 334 E CA 1.709 58.150 56.400 0.068 0.000 0.804 334 E CB -0.218 29.521 29.700 0.066 0.000 0.740 334 E HN 0.426 nan 8.360 nan 0.000 0.454 335 Y N 0.381 120.686 120.300 0.009 0.000 2.619 335 Y HA -0.022 4.528 4.550 0.000 0.000 0.308 335 Y C 1.181 177.091 175.900 0.017 0.000 1.192 335 Y CA 0.460 58.568 58.100 0.014 0.000 1.319 335 Y CB 0.150 38.620 38.460 0.017 0.000 1.030 335 Y HN -0.033 nan 8.280 nan 0.000 0.517 336 L N -2.393 118.843 121.223 0.020 0.000 2.638 336 L HA 0.242 4.582 4.340 0.000 0.000 0.195 336 L C 2.464 179.310 176.870 -0.040 0.000 1.065 336 L CA 0.672 55.498 54.840 -0.024 0.000 0.859 336 L CB -0.947 41.138 42.059 0.044 0.000 1.269 336 L HN -0.011 nan 8.230 nan 0.000 0.484 337 A N 0.152 122.966 122.820 -0.011 0.000 1.997 337 A HA -0.197 4.123 4.320 0.000 0.000 0.221 337 A C 2.253 179.817 177.584 -0.034 0.000 1.172 337 A CA 2.215 54.243 52.037 -0.014 0.000 0.645 337 A CB -0.850 18.149 19.000 -0.001 0.000 0.813 337 A HN 0.196 nan 8.150 nan 0.000 0.454 338 V N -0.441 119.442 119.914 -0.052 0.000 2.453 338 V HA -0.268 3.852 4.120 0.000 0.000 0.247 338 V C 2.698 178.719 176.094 -0.121 0.000 1.048 338 V CA 2.317 64.570 62.300 -0.078 0.000 1.049 338 V CB -0.533 31.238 31.823 -0.086 0.000 0.672 338 V HN 0.847 nan 8.190 nan 0.000 0.457 339 Q N 0.543 120.239 119.800 -0.173 0.000 2.020 339 Q HA -0.285 4.055 4.340 0.000 0.000 0.202 339 Q C 2.290 178.233 176.000 -0.095 0.000 0.982 339 Q CA 2.424 58.118 55.803 -0.181 0.000 0.838 339 Q CB -0.326 28.289 28.738 -0.204 0.000 0.899 339 Q HN 0.552 nan 8.270 nan 0.000 0.423 340 K N -0.142 120.220 120.400 -0.063 0.000 2.052 340 K HA -0.225 4.095 4.320 0.000 0.000 0.215 340 K C 2.027 178.607 176.600 -0.035 0.000 1.053 340 K CA 2.003 58.268 56.287 -0.037 0.000 0.934 340 K CB -0.278 32.209 32.500 -0.023 0.000 0.717 340 K HN 0.300 nan 8.250 nan 0.000 0.450 341 L N -0.008 121.193 121.223 -0.038 0.000 1.948 341 L HA -0.118 4.222 4.340 0.000 0.000 0.212 341 L C 1.231 178.081 176.870 -0.034 0.000 1.074 341 L CA 1.230 56.051 54.840 -0.031 0.000 0.753 341 L CB -0.814 41.227 42.059 -0.029 0.000 0.888 341 L HN 0.086 nan 8.230 nan 0.000 0.432 342 T N 1.998 116.525 114.554 -0.046 0.000 3.333 342 T HA -0.016 4.334 4.350 0.000 0.000 0.240 342 T C 1.225 175.898 174.700 -0.045 0.000 0.961 342 T CA -0.032 62.041 62.100 -0.046 0.000 1.215 342 T CB -0.039 68.794 68.868 -0.059 0.000 1.031 342 T HN 0.153 nan 8.240 nan 0.000 0.709 343 K N 1.253 121.635 120.400 -0.031 0.000 2.286 343 K HA -0.048 4.272 4.320 0.000 0.000 0.203 343 K C 0.731 177.317 176.600 -0.023 0.000 1.045 343 K CA 0.715 56.987 56.287 -0.024 0.000 0.935 343 K CB 0.074 32.565 32.500 -0.015 0.000 0.737 343 K HN 0.335 nan 8.250 nan 0.000 0.460 344 S N 0.973 116.658 115.700 -0.025 0.000 2.438 344 S HA 0.260 4.730 4.470 0.000 0.000 0.316 344 S C -0.158 174.424 174.600 -0.030 0.000 1.084 344 S CA -0.665 57.523 58.200 -0.020 0.000 1.107 344 S CB 1.402 64.594 63.200 -0.014 0.000 0.981 344 S HN 0.200 nan 8.310 nan 0.000 0.466 345 L N 4.983 126.191 121.223 -0.025 0.000 2.615 345 L HA 0.048 4.388 4.340 0.000 0.000 0.284 345 L C 0.414 177.270 176.870 -0.024 0.000 1.237 345 L CA 0.305 55.126 54.840 -0.032 0.000 0.905 345 L CB 0.254 42.319 42.059 0.010 0.000 1.149 345 L HN 0.607 nan 8.230 nan 0.000 0.499 346 K N 3.126 123.506 120.400 -0.032 0.000 2.123 346 K HA 0.483 4.804 4.320 0.000 0.000 0.248 346 K C 0.990 177.595 176.600 0.007 0.000 0.969 346 K CA -0.293 55.983 56.287 -0.017 0.000 0.882 346 K CB 1.251 33.737 32.500 -0.023 0.000 1.080 346 K HN 0.548 nan 8.250 nan 0.000 0.441 347 G N 1.355 110.152 108.800 -0.006 0.000 2.732 347 G HA2 -0.213 3.747 3.960 0.000 0.000 0.222 347 G HA3 -0.213 3.747 3.960 0.000 0.000 0.222 347 G C -1.413 173.499 174.900 0.019 0.000 1.203 347 G CA 0.574 45.666 45.100 -0.013 0.000 0.780 347 G HN 0.576 nan 8.290 nan 0.000 0.621 348 P HA 0.219 nan 4.420 nan 0.000 0.256 348 P C -0.414 176.981 177.300 0.158 0.000 1.189 348 P CA 0.203 63.354 63.100 0.085 0.000 0.808 348 P CB 0.025 31.787 31.700 0.102 0.000 0.793 349 I N 1.924 122.552 120.570 0.098 0.000 2.493 349 I HA 0.500 4.671 4.170 0.000 0.000 0.298 349 I C -0.408 175.715 176.117 0.010 0.000 0.998 349 I CA -1.559 59.804 61.300 0.105 0.000 1.137 349 I CB 0.961 39.033 38.000 0.119 0.000 1.310 349 I HN -0.096 nan 8.210 nan 0.000 0.445 350 L N 3.956 125.114 121.223 -0.109 0.000 2.379 350 L HA 0.668 5.008 4.340 0.000 0.000 0.269 350 L C 0.105 176.938 176.870 -0.062 0.000 1.084 350 L CA -0.814 53.945 54.840 -0.134 0.000 0.802 350 L CB 0.532 42.412 42.059 -0.298 0.000 1.175 350 L HN 0.911 nan 8.230 nan 0.000 0.448 351 C N 3.450 122.725 119.300 -0.041 0.000 2.355 351 C HA 0.728 5.188 4.460 0.000 0.000 0.332 351 C C 0.057 175.028 174.990 -0.032 0.000 1.255 351 C CA -0.737 58.270 59.018 -0.018 0.000 1.792 351 C CB 0.002 27.743 27.740 0.001 0.000 2.300 351 C HN 0.788 nan 8.230 nan 0.000 0.515 352 L N 5.537 126.746 121.223 -0.023 0.000 2.292 352 L HA 0.662 5.003 4.340 0.000 0.000 0.284 352 L C 0.487 177.350 176.870 -0.012 0.000 1.065 352 L CA 0.006 54.830 54.840 -0.026 0.000 0.806 352 L CB 1.153 43.199 42.059 -0.021 0.000 1.175 352 L HN 0.883 nan 8.230 nan 0.000 0.431 353 A N 2.430 125.240 122.820 -0.017 0.000 2.393 353 A HA 0.965 5.285 4.320 0.000 0.000 0.306 353 A C -0.257 177.315 177.584 -0.020 0.000 1.050 353 A CA -0.054 51.978 52.037 -0.008 0.000 0.724 353 A CB 1.850 20.852 19.000 0.003 0.000 1.248 353 A HN 0.817 nan 8.150 nan 0.000 0.424 354 G N 1.046 109.834 108.800 -0.019 0.000 2.328 354 G HA2 0.507 4.467 3.960 0.000 0.000 0.299 354 G HA3 0.507 4.467 3.960 0.000 0.000 0.299 354 G C -3.580 171.291 174.900 -0.047 0.000 1.435 354 G CA -0.698 44.376 45.100 -0.044 0.000 0.865 354 G HN 0.568 nan 8.290 nan 0.000 0.601 355 P HA 0.179 nan 4.420 nan 0.000 0.267 355 P C -2.242 175.037 177.300 -0.034 0.000 1.195 355 P CA -0.512 62.546 63.100 -0.070 0.000 0.773 355 P CB 0.044 31.689 31.700 -0.092 0.000 0.837 356 P HA 0.064 nan 4.420 nan 0.000 0.271 356 P C 0.465 177.778 177.300 0.023 0.000 1.218 356 P CA 0.514 63.617 63.100 0.006 0.000 0.780 356 P CB 0.361 32.066 31.700 0.008 0.000 0.901 357 G N 1.350 110.177 108.800 0.044 0.000 2.171 357 G HA2 -0.181 3.779 3.960 0.000 0.000 0.238 357 G HA3 -0.181 3.779 3.960 0.000 0.000 0.238 357 G C 0.290 175.273 174.900 0.139 0.000 1.039 357 G CA 0.056 45.200 45.100 0.074 0.000 0.759 357 G HN 0.562 nan 8.290 nan 0.000 0.501 358 V N -3.997 115.991 119.914 0.124 0.000 3.556 358 V HA 0.709 4.829 4.120 0.000 0.000 0.287 358 V C 1.720 177.939 176.094 0.209 0.000 1.422 358 V CA 1.169 63.585 62.300 0.194 0.000 1.038 358 V CB 0.376 32.170 31.823 -0.048 0.000 0.850 358 V HN 2.083 nan 8.190 nan 0.000 0.437 359 G N 0.675 109.562 108.800 0.146 0.000 2.227 359 G HA2 -0.212 3.748 3.960 0.000 0.000 0.168 359 G HA3 -0.212 3.748 3.960 0.000 0.000 0.168 359 G C 0.702 175.667 174.900 0.109 0.000 1.006 359 G CA 0.253 45.455 45.100 0.170 0.000 0.684 359 G HN 0.410 nan 8.290 nan 0.000 0.489 360 K N 0.310 120.745 120.400 0.059 0.000 2.015 360 K HA -0.144 4.177 4.320 0.000 0.000 0.216 360 K C 2.610 179.244 176.600 0.058 0.000 1.052 360 K CA 2.362 58.669 56.287 0.034 0.000 0.937 360 K CB -0.524 31.991 32.500 0.025 0.000 0.719 360 K HN 0.353 nan 8.250 nan 0.000 0.446 361 T N 0.409 115.005 114.554 0.070 0.000 2.665 361 T HA -0.225 4.125 4.350 0.000 0.000 0.268 361 T C 2.081 176.811 174.700 0.050 0.000 1.035 361 T CA 1.854 64.004 62.100 0.084 0.000 1.151 361 T CB -0.451 68.460 68.868 0.072 0.000 0.862 361 T HN 0.299 nan 8.240 nan 0.000 0.438 362 S N 0.663 116.408 115.700 0.076 0.000 2.356 362 S HA -0.023 4.448 4.470 0.000 0.000 0.223 362 S C 2.081 176.811 174.600 0.216 0.000 1.032 362 S CA 0.798 59.061 58.200 0.106 0.000 1.005 362 S CB -0.602 62.702 63.200 0.173 0.000 0.867 362 S HN 0.425 nan 8.310 nan 0.000 0.449 363 L N 1.045 122.391 121.223 0.205 0.000 1.997 363 L HA -0.213 4.127 4.340 0.000 0.000 0.216 363 L C 2.984 179.864 176.870 0.016 0.000 1.074 363 L CA 1.632 56.433 54.840 -0.064 0.000 0.763 363 L CB -0.970 40.971 42.059 -0.195 0.000 0.890 363 L HN 0.492 nan 8.230 nan 0.000 0.434 364 A N -0.029 122.817 122.820 0.044 0.000 1.841 364 A HA -0.281 4.040 4.320 0.000 0.000 0.216 364 A C 2.267 179.879 177.584 0.046 0.000 1.199 364 A CA 2.121 54.233 52.037 0.125 0.000 0.621 364 A CB -0.596 18.572 19.000 0.280 0.000 0.835 364 A HN 0.314 nan 8.150 nan 0.000 0.445 365 K N -0.646 119.547 120.400 -0.345 0.000 2.107 365 K HA -0.190 4.130 4.320 0.000 0.000 0.211 365 K C 2.397 178.855 176.600 -0.237 0.000 1.049 365 K CA 1.708 57.516 56.287 -0.798 0.000 0.927 365 K CB -0.230 31.746 32.500 -0.873 0.000 0.714 365 K HN 0.464 nan 8.250 nan 0.000 0.452 366 S N 0.128 115.787 115.700 -0.069 0.000 2.436 366 S HA -0.024 4.446 4.470 0.000 0.000 0.228 366 S C 1.802 176.432 174.600 0.051 0.000 1.014 366 S CA 0.378 58.597 58.200 0.031 0.000 0.950 366 S CB -0.037 63.273 63.200 0.185 0.000 0.784 366 S HN 0.133 nan 8.310 nan 0.000 0.504 367 I N 1.978 122.583 120.570 0.058 0.000 2.163 367 I HA -0.143 4.027 4.170 0.000 0.000 0.243 367 I C 2.506 178.680 176.117 0.095 0.000 1.085 367 I CA 1.493 62.841 61.300 0.081 0.000 1.347 367 I CB -0.513 37.546 38.000 0.099 0.000 1.044 367 I HN 0.354 nan 8.210 nan 0.000 0.408 368 A N -0.630 122.257 122.820 0.111 0.000 1.930 368 A HA -0.200 4.121 4.320 0.000 0.000 0.215 368 A C 2.339 179.969 177.584 0.078 0.000 1.176 368 A CA 1.455 53.570 52.037 0.131 0.000 0.632 368 A CB -0.519 18.627 19.000 0.243 0.000 0.819 368 A HN 0.317 nan 8.150 nan 0.000 0.445 369 K N -0.056 120.366 120.400 0.038 0.000 2.059 369 K HA -0.213 4.107 4.320 0.000 0.000 0.212 369 K C 2.375 178.994 176.600 0.032 0.000 1.050 369 K CA 1.831 58.129 56.287 0.019 0.000 0.927 369 K CB -0.243 32.254 32.500 -0.005 0.000 0.714 369 K HN 0.451 nan 8.250 nan 0.000 0.447 370 S N 0.034 115.759 115.700 0.041 0.000 2.370 370 S HA -0.119 4.351 4.470 0.000 0.000 0.226 370 S C 1.638 176.265 174.600 0.045 0.000 1.033 370 S CA 1.179 59.404 58.200 0.043 0.000 1.011 370 S CB -0.122 63.108 63.200 0.050 0.000 0.852 370 S HN 0.266 nan 8.310 nan 0.000 0.457 371 L N 1.483 122.741 121.223 0.058 0.000 2.554 371 L HA 0.332 4.672 4.340 0.000 0.000 0.226 371 L C 1.830 178.730 176.870 0.050 0.000 1.137 371 L CA 0.903 55.777 54.840 0.057 0.000 0.863 371 L CB -1.032 41.072 42.059 0.075 0.000 0.985 371 L HN 0.503 nan 8.230 nan 0.000 0.451 372 G N 0.235 109.063 108.800 0.047 0.000 2.233 372 G HA2 -0.360 3.600 3.960 0.000 0.000 0.270 372 G HA3 -0.360 3.600 3.960 0.000 0.000 0.270 372 G C 0.588 175.515 174.900 0.045 0.000 1.011 372 G CA 0.364 45.488 45.100 0.039 0.000 0.762 372 G HN 0.394 nan 8.290 nan 0.000 0.511 373 R N -0.304 120.232 120.500 0.060 0.000 2.500 373 R HA 0.520 4.860 4.340 0.000 0.000 0.275 373 R C 0.495 176.840 176.300 0.075 0.000 1.051 373 R CA -0.844 55.294 56.100 0.063 0.000 1.088 373 R CB 0.754 31.099 30.300 0.073 0.000 1.063 373 R HN -0.024 nan 8.270 nan 0.000 0.511 374 K N 1.388 121.823 120.400 0.057 0.000 2.219 374 K HA 0.145 4.465 4.320 0.000 0.000 0.258 374 K C -0.525 176.133 176.600 0.097 0.000 1.008 374 K CA 0.032 56.356 56.287 0.063 0.000 0.928 374 K CB 0.383 32.894 32.500 0.018 0.000 0.983 374 K HN 0.398 nan 8.250 nan 0.000 0.484 375 F N 0.672 120.583 119.950 -0.064 0.000 2.495 375 F HA 0.416 4.943 4.527 0.000 0.000 0.327 375 F C -0.988 174.715 175.800 -0.162 0.000 1.103 375 F CA -0.793 57.152 58.000 -0.091 0.000 0.949 375 F CB 1.341 40.303 39.000 -0.064 0.000 1.142 375 F HN 0.066 nan 8.300 nan 0.000 0.457 376 V N 6.260 125.537 119.914 -1.063 0.000 2.569 376 V HA 0.424 4.544 4.120 0.000 0.000 0.301 376 V C -0.474 174.988 176.094 -1.054 0.000 1.044 376 V CA -0.973 60.801 62.300 -0.877 0.000 0.874 376 V CB 1.612 32.900 31.823 -0.892 0.000 1.002 376 V HN 0.814 nan 8.190 nan 0.000 0.424 377 R N 5.147 125.309 120.500 -0.563 0.000 2.390 377 R HA 0.594 4.935 4.340 0.000 0.000 0.291 377 R C -0.799 175.291 176.300 -0.350 0.000 1.070 377 R CA -0.297 55.602 56.100 -0.335 0.000 1.014 377 R CB 0.941 31.205 30.300 -0.060 0.000 1.007 377 R HN 0.814 nan 8.270 nan 0.000 0.466 378 I N 3.218 123.614 120.570 -0.290 0.000 2.542 378 I HA 0.140 4.310 4.170 0.000 0.000 0.278 378 I C -1.084 174.973 176.117 -0.100 0.000 1.069 378 I CA -0.340 60.827 61.300 -0.222 0.000 1.100 378 I CB 1.637 39.474 38.000 -0.273 0.000 1.204 378 I HN 0.591 nan 8.210 nan 0.000 0.470 379 S N 6.806 122.464 115.700 -0.070 0.000 2.531 379 S HA 0.415 4.885 4.470 0.000 0.000 0.279 379 S C 0.434 175.029 174.600 -0.008 0.000 1.305 379 S CA -0.341 57.842 58.200 -0.030 0.000 1.058 379 S CB 0.629 63.816 63.200 -0.022 0.000 0.899 379 S HN 0.725 nan 8.310 nan 0.000 0.493 380 L N 5.101 126.329 121.223 0.008 0.000 3.062 380 L HA 0.314 4.654 4.340 0.000 0.000 0.255 380 L C 1.936 178.821 176.870 0.024 0.000 1.274 380 L CA -0.254 54.599 54.840 0.023 0.000 1.047 380 L CB -0.379 41.702 42.059 0.036 0.000 1.402 380 L HN 0.900 nan 8.230 nan 0.000 0.550 381 G N 0.106 108.917 108.800 0.018 0.000 2.509 381 G HA2 -0.051 3.909 3.960 0.000 0.000 0.218 381 G HA3 -0.051 3.909 3.960 0.000 0.000 0.218 381 G C 0.874 175.788 174.900 0.022 0.000 1.124 381 G CA 0.503 45.614 45.100 0.019 0.000 0.776 381 G HN 0.480 nan 8.290 nan 0.000 0.547 404 I N 1.834 122.442 120.570 0.063 0.000 2.617 404 I HA -0.105 4.065 4.170 0.000 0.000 0.256 404 I C 2.201 178.269 176.117 -0.082 0.000 1.167 404 I CA 0.825 62.159 61.300 0.057 0.000 1.469 404 I CB -0.926 37.016 38.000 -0.097 0.000 1.098 404 I HN 0.226 nan 8.210 nan 0.000 0.436 405 I N 1.094 121.605 120.570 -0.098 0.000 2.419 405 I HA -0.497 3.674 4.170 0.000 0.000 0.229 405 I C 2.641 178.548 176.117 -0.351 0.000 0.948 405 I CA 2.017 63.198 61.300 -0.199 0.000 1.247 405 I CB -1.070 36.836 38.000 -0.156 0.000 0.956 405 I HN 0.313 nan 8.210 nan 0.000 0.388 406 Q N 0.672 120.245 119.800 -0.378 0.000 1.956 406 Q HA -0.169 4.171 4.340 0.000 0.000 0.208 406 Q C 2.290 178.121 176.000 -0.282 0.000 0.998 406 Q CA 1.821 57.382 55.803 -0.404 0.000 0.855 406 Q CB -0.804 27.739 28.738 -0.325 0.000 0.928 406 Q HN 0.717 nan 8.270 nan 0.000 0.418 407 G N 1.465 110.144 108.800 -0.201 0.000 3.645 407 G HA2 -0.450 3.511 3.960 0.000 0.000 0.296 407 G HA3 -0.450 3.511 3.960 0.000 0.000 0.296 407 G C 1.194 176.018 174.900 -0.127 0.000 1.048 407 G CA 2.086 47.079 45.100 -0.179 0.000 0.970 407 G HN 0.250 nan 8.290 nan 0.000 1.298 408 M N 0.746 120.335 119.600 -0.017 0.000 2.089 408 M HA -0.053 4.427 4.480 0.000 0.000 0.257 408 M C 2.384 178.586 176.300 -0.162 0.000 1.071 408 M CA 2.155 57.388 55.300 -0.112 0.000 1.096 408 M CB -0.560 31.881 32.600 -0.266 0.000 1.330 408 M HN 0.414 nan 8.290 nan 0.000 0.403 409 K N 0.640 120.914 120.400 -0.210 0.000 2.034 409 K HA -0.219 4.101 4.320 0.000 0.000 0.214 409 K C 1.466 177.973 176.600 -0.156 0.000 1.051 409 K CA 1.751 57.924 56.287 -0.190 0.000 0.931 409 K CB -0.373 31.972 32.500 -0.258 0.000 0.715 409 K HN 0.369 nan 8.250 nan 0.000 0.446 410 K N -0.389 119.901 120.400 -0.184 0.000 2.616 410 K HA -0.052 4.269 4.320 0.000 0.000 0.192 410 K C 0.873 177.389 176.600 -0.140 0.000 1.031 410 K CA 0.583 56.772 56.287 -0.163 0.000 1.004 410 K CB 0.089 32.467 32.500 -0.203 0.000 0.810 410 K HN 0.255 nan 8.250 nan 0.000 0.497 411 A N -0.419 122.327 122.820 -0.123 0.000 2.716 411 A HA 0.235 4.555 4.320 0.000 0.000 0.252 411 A C 1.028 178.575 177.584 -0.062 0.000 1.144 411 A CA 0.036 52.021 52.037 -0.088 0.000 0.995 411 A CB 0.147 19.088 19.000 -0.097 0.000 1.252 411 A HN 0.216 nan 8.150 nan 0.000 0.593 412 G N 1.308 110.066 108.800 -0.070 0.000 2.406 412 G HA2 -0.263 3.698 3.960 0.000 0.000 0.311 412 G HA3 -0.263 3.698 3.960 0.000 0.000 0.311 412 G C 0.135 175.012 174.900 -0.038 0.000 0.804 412 G CA 1.385 46.452 45.100 -0.055 0.000 0.875 412 G HN 0.509 nan 8.290 nan 0.000 0.495 413 K N -0.435 119.939 120.400 -0.043 0.000 2.651 413 K HA 0.173 4.493 4.320 0.000 0.000 0.259 413 K C 0.670 177.257 176.600 -0.021 0.000 1.017 413 K CA -0.816 55.458 56.287 -0.021 0.000 0.897 413 K CB 1.150 33.647 32.500 -0.005 0.000 1.262 413 K HN 0.128 nan 8.250 nan 0.000 0.460 414 L N -0.583 120.625 121.223 -0.025 0.000 2.633 414 L HA 0.101 4.442 4.340 0.000 0.000 0.235 414 L C 0.428 177.304 176.870 0.009 0.000 1.163 414 L CA 1.029 55.863 54.840 -0.011 0.000 0.859 414 L CB -0.699 41.354 42.059 -0.010 0.000 0.973 414 L HN 0.383 nan 8.230 nan 0.000 0.451 415 N N 1.285 119.993 118.700 0.014 0.000 2.955 415 N HA 0.401 5.141 4.740 0.000 0.000 0.242 415 N C -2.752 172.778 175.510 0.033 0.000 1.123 415 N CA -2.071 50.995 53.050 0.026 0.000 0.949 415 N CB 0.882 39.386 38.487 0.028 0.000 1.214 415 N HN 0.164 nan 8.380 nan 0.000 0.504 416 P HA 0.450 nan 4.420 nan 0.000 0.342 416 P C -1.233 176.096 177.300 0.048 0.000 1.231 416 P CA -0.727 62.400 63.100 0.045 0.000 0.801 416 P CB 1.536 33.288 31.700 0.087 0.000 1.419 417 V N -0.042 119.875 119.914 0.006 0.000 2.439 417 V HA 0.299 4.419 4.120 0.000 0.000 0.277 417 V C -0.743 175.195 176.094 -0.259 0.000 1.008 417 V CA -0.239 62.037 62.300 -0.039 0.000 0.846 417 V CB 0.315 32.182 31.823 0.073 0.000 1.031 417 V HN 0.275 nan 8.190 nan 0.000 0.441 418 F N 4.397 123.998 119.950 -0.582 0.000 2.443 418 F HA 0.510 5.037 4.527 0.000 0.000 0.353 418 F C 0.111 175.586 175.800 -0.543 0.000 1.101 418 F CA -0.696 56.883 58.000 -0.701 0.000 1.226 418 F CB 1.424 39.796 39.000 -1.046 0.000 1.140 418 F HN 0.362 nan 8.300 nan 0.000 0.557 419 L N 5.894 126.867 121.223 -0.418 0.000 2.356 419 L HA 0.392 4.732 4.340 0.000 0.000 0.264 419 L C -1.076 175.722 176.870 -0.120 0.000 1.029 419 L CA -0.522 54.196 54.840 -0.203 0.000 0.897 419 L CB 0.181 42.137 42.059 -0.171 0.000 1.256 419 L HN 0.255 nan 8.230 nan 0.000 0.444 420 L N 4.474 125.683 121.223 -0.024 0.000 2.652 420 L HA 0.000 4.341 4.340 0.000 0.000 0.284 420 L C 1.490 178.371 176.870 0.018 0.000 1.204 420 L CA 0.629 55.484 54.840 0.025 0.000 1.105 420 L CB -1.326 40.795 42.059 0.103 0.000 1.393 420 L HN 0.700 nan 8.230 nan 0.000 0.452 421 D N 2.934 123.331 120.400 -0.006 0.000 2.157 421 D HA -0.161 4.479 4.640 0.000 0.000 0.197 421 D C 0.242 176.555 176.300 0.023 0.000 0.995 421 D CA 1.424 55.431 54.000 0.012 0.000 0.860 421 D CB 0.512 41.316 40.800 0.006 0.000 1.016 421 D HN 0.578 nan 8.370 nan 0.000 0.452 422 E N 0.319 120.531 120.200 0.021 0.000 2.070 422 E HA 0.277 4.627 4.350 0.000 0.000 0.261 422 E C -0.487 176.131 176.600 0.030 0.000 0.926 422 E CA -0.235 56.180 56.400 0.025 0.000 0.760 422 E CB 1.173 30.886 29.700 0.021 0.000 1.133 422 E HN 0.340 nan 8.360 nan 0.000 0.420 423 I N 1.242 121.833 120.570 0.035 0.000 2.257 423 I HA 0.319 4.490 4.170 0.000 0.000 0.290 423 I C -0.421 175.715 176.117 0.032 0.000 1.137 423 I CA -0.301 61.021 61.300 0.038 0.000 1.255 423 I CB -0.154 37.873 38.000 0.046 0.000 1.485 423 I HN 0.386 nan 8.210 nan 0.000 0.534 424 D N 2.618 123.036 120.400 0.030 0.000 3.060 424 D HA -0.121 4.520 4.640 0.000 0.000 0.590 424 D C 0.257 176.573 176.300 0.026 0.000 0.629 424 D CA -0.241 53.776 54.000 0.027 0.000 1.082 424 D CB -0.440 40.377 40.800 0.028 0.000 1.508 424 D HN 0.444 nan 8.370 nan 0.000 0.290 425 K N 0.814 121.230 120.400 0.026 0.000 3.129 425 K HA 0.417 4.737 4.320 0.000 0.000 0.241 425 K C -0.029 176.586 176.600 0.025 0.000 1.239 425 K CA -0.055 56.246 56.287 0.024 0.000 1.239 425 K CB 0.350 32.863 32.500 0.022 0.000 1.347 425 K HN 0.137 nan 8.250 nan 0.000 0.435 426 M N 1.089 120.704 119.600 0.026 0.000 2.043 426 M HA 0.107 4.587 4.480 0.000 0.000 0.322 426 M C -0.175 176.140 176.300 0.025 0.000 0.962 426 M CA -0.139 55.177 55.300 0.028 0.000 0.927 426 M CB 1.621 34.239 32.600 0.031 0.000 1.466 426 M HN 0.295 nan 8.290 nan 0.000 0.412 438 M N 0.006 119.623 119.600 0.029 0.000 2.514 438 M HA 0.255 4.735 4.480 0.000 0.000 0.258 438 M C 1.352 177.667 176.300 0.025 0.000 1.119 438 M CA 0.545 55.868 55.300 0.038 0.000 1.111 438 M CB -0.293 32.349 32.600 0.070 0.000 1.390 438 M HN 0.122 nan 8.290 nan 0.000 0.475 439 L N 1.556 122.788 121.223 0.014 0.000 2.411 439 L HA -0.408 3.933 4.340 0.000 0.000 0.234 439 L C 2.370 179.233 176.870 -0.011 0.000 1.140 439 L CA 3.018 57.857 54.840 -0.002 0.000 0.850 439 L CB -2.415 39.638 42.059 -0.009 0.000 0.970 439 L HN 0.686 nan 8.230 nan 0.000 0.441 440 E N -0.621 119.563 120.200 -0.027 0.000 2.301 440 E HA -0.322 4.028 4.350 0.000 0.000 0.224 440 E C 2.089 178.688 176.600 -0.002 0.000 1.092 440 E CA 2.621 58.988 56.400 -0.055 0.000 0.913 440 E CB -0.230 29.391 29.700 -0.132 0.000 0.776 440 E HN 0.361 nan 8.360 nan 0.000 0.465 441 V N -0.257 119.708 119.914 0.085 0.000 2.809 441 V HA -0.129 3.992 4.120 0.000 0.000 0.256 441 V C 1.695 177.745 176.094 -0.073 0.000 1.080 441 V CA 1.678 64.128 62.300 0.250 0.000 1.102 441 V CB -0.024 31.992 31.823 0.321 0.000 0.705 441 V HN 0.319 nan 8.190 nan 0.000 0.475 442 L N -1.242 119.906 121.223 -0.125 0.000 2.685 442 L HA 0.368 4.708 4.340 0.000 0.000 0.235 442 L C 0.951 177.732 176.870 -0.147 0.000 1.070 442 L CA 0.092 54.783 54.840 -0.248 0.000 0.888 442 L CB -0.177 41.759 42.059 -0.205 0.000 1.203 442 L HN 0.071 nan 8.230 nan 0.000 0.499 443 D N 2.529 122.882 120.400 -0.079 0.000 2.554 443 D HA -0.048 4.592 4.640 0.000 0.000 0.251 443 D C -1.555 174.713 176.300 -0.053 0.000 1.213 443 D CA -0.891 53.077 54.000 -0.054 0.000 0.900 443 D CB 1.392 42.170 40.800 -0.036 0.000 1.135 443 D HN -0.047 nan 8.370 nan 0.000 0.522 444 P HA -0.193 nan 4.420 nan 0.000 0.218 444 P C 0.937 178.220 177.300 -0.028 0.000 1.154 444 P CA 1.393 64.467 63.100 -0.043 0.000 0.872 444 P CB 0.255 31.937 31.700 -0.030 0.000 0.790 445 E N -0.991 119.196 120.200 -0.022 0.000 2.072 445 E HA -0.210 4.140 4.350 0.000 0.000 0.191 445 E C 2.184 178.777 176.600 -0.011 0.000 0.985 445 E CA 0.938 57.329 56.400 -0.015 0.000 0.801 445 E CB -0.217 29.474 29.700 -0.014 0.000 0.750 445 E HN 0.368 nan 8.360 nan 0.000 0.452 446 Q N 0.638 120.429 119.800 -0.014 0.000 2.324 446 Q HA -0.103 4.237 4.340 0.000 0.000 0.207 446 Q C 1.803 177.815 176.000 0.020 0.000 0.928 446 Q CA 0.788 56.587 55.803 -0.007 0.000 0.890 446 Q CB 0.155 28.878 28.738 -0.025 0.000 1.001 446 Q HN 0.168 nan 8.270 nan 0.000 0.517 447 N N 0.902 119.610 118.700 0.013 0.000 2.182 447 N HA -0.281 4.459 4.740 0.000 0.000 0.192 447 N C 1.571 177.134 175.510 0.088 0.000 1.007 447 N CA 2.141 55.220 53.050 0.048 0.000 0.873 447 N CB -1.046 37.395 38.487 -0.076 0.000 0.998 447 N HN 0.331 nan 8.380 nan 0.000 0.436 448 S N -0.553 115.176 115.700 0.049 0.000 2.378 448 S HA -0.158 4.312 4.470 0.000 0.000 0.221 448 S C 1.215 175.880 174.600 0.107 0.000 1.037 448 S CA 1.101 59.335 58.200 0.057 0.000 1.069 448 S CB -1.048 62.169 63.200 0.029 0.000 1.006 448 S HN 0.415 nan 8.310 nan 0.000 0.423 449 S N 1.045 116.801 115.700 0.094 0.000 2.422 449 S HA 0.486 4.956 4.470 0.000 0.000 0.283 449 S C -0.983 173.711 174.600 0.157 0.000 1.163 449 S CA -0.834 57.434 58.200 0.113 0.000 1.054 449 S CB -0.733 62.500 63.200 0.055 0.000 0.967 449 S HN 0.365 nan 8.310 nan 0.000 0.499 450 F N 4.863 124.862 119.950 0.082 0.000 2.482 450 F HA 0.608 5.136 4.527 0.001 0.000 0.331 450 F C 0.283 176.122 175.800 0.064 0.000 1.115 450 F CA -0.385 57.652 58.000 0.063 0.000 0.955 450 F CB 1.692 40.740 39.000 0.081 0.000 1.136 450 F HN 0.624 nan 8.300 nan 0.000 0.452 451 S N 3.071 118.480 115.700 -0.484 0.000 2.739 451 S HA 0.764 5.235 4.470 0.000 0.000 0.306 451 S C -1.451 172.925 174.600 -0.373 0.000 1.115 451 S CA -0.606 57.418 58.200 -0.293 0.000 0.985 451 S CB 2.073 65.081 63.200 -0.320 0.000 1.133 451 S HN 0.715 nan 8.310 nan 0.000 0.541 452 D N -0.713 119.550 120.400 -0.228 0.000 2.633 452 D HA 0.186 4.826 4.640 0.000 0.000 0.198 452 D C -0.790 175.375 176.300 -0.225 0.000 1.273 452 D CA -0.386 53.476 54.000 -0.231 0.000 0.830 452 D CB 0.606 41.436 40.800 0.050 0.000 1.771 452 D HN 0.648 nan 8.370 nan 0.000 0.547 453 H N 2.912 121.854 119.070 -0.214 0.000 2.935 453 H HA 0.015 4.571 4.556 0.000 0.000 0.376 453 H C 0.378 175.547 175.328 -0.265 0.000 1.307 453 H CA 1.110 56.922 56.048 -0.393 0.000 1.442 453 H CB 0.169 29.400 29.762 -0.885 0.000 1.427 453 H HN 0.726 nan 8.280 nan 0.000 0.615 454 Y N -1.310 119.137 120.300 0.245 0.000 4.079 454 Y HA -0.209 4.341 4.550 0.000 0.000 0.223 454 Y C 1.149 177.065 175.900 0.028 0.000 1.155 454 Y CA 0.231 58.430 58.100 0.165 0.000 1.805 454 Y CB -1.035 37.474 38.460 0.083 0.000 1.571 454 Y HN 0.454 nan 8.280 nan 0.000 0.654 455 I N -0.857 119.843 120.570 0.218 0.000 3.578 455 I HA -0.075 4.095 4.170 0.000 0.000 0.394 455 I C 0.365 176.625 176.117 0.238 0.000 0.857 455 I CA 0.163 61.466 61.300 0.005 0.000 1.092 455 I CB -0.362 37.613 38.000 -0.042 0.000 3.302 455 I HN 0.199 nan 8.210 nan 0.000 0.927 456 E N 3.034 123.366 120.200 0.220 0.000 3.580 456 E HA -0.140 4.210 4.350 0.000 0.000 0.260 456 E C 0.189 176.897 176.600 0.180 0.000 0.828 456 E CA 1.285 57.769 56.400 0.140 0.000 0.984 456 E CB -0.104 29.668 29.700 0.120 0.000 0.826 456 E HN 0.321 nan 8.360 nan 0.000 0.555 457 E N 2.111 122.412 120.200 0.168 0.000 2.597 457 E HA 0.033 4.383 4.350 0.000 0.000 0.310 457 E C -0.806 175.936 176.600 0.237 0.000 0.970 457 E CA -0.274 56.245 56.400 0.198 0.000 0.819 457 E CB 1.293 31.143 29.700 0.250 0.000 1.267 457 E HN 0.293 nan 8.360 nan 0.000 0.411 458 T N 2.635 117.302 114.554 0.187 0.000 2.854 458 T HA 0.200 4.550 4.350 0.000 0.000 0.336 458 T C -0.688 174.222 174.700 0.352 0.000 1.095 458 T CA 0.639 62.865 62.100 0.210 0.000 1.118 458 T CB 0.074 69.021 68.868 0.132 0.000 1.025 458 T HN 0.356 nan 8.240 nan 0.000 0.549 459 F N 2.056 122.124 119.950 0.197 0.000 2.628 459 F HA 0.368 4.895 4.527 0.000 0.000 0.309 459 F C -1.097 174.782 175.800 0.132 0.000 1.108 459 F CA -1.133 56.977 58.000 0.184 0.000 0.971 459 F CB 1.875 40.970 39.000 0.158 0.000 1.279 459 F HN 0.525 nan 8.300 nan 0.000 0.441 460 D N 4.929 125.260 120.400 -0.115 0.000 2.280 460 D HA 0.374 5.015 4.640 0.000 0.000 0.243 460 D C -0.186 176.184 176.300 0.118 0.000 1.129 460 D CA 0.114 54.116 54.000 0.003 0.000 0.848 460 D CB 1.055 41.797 40.800 -0.098 0.000 1.107 460 D HN 0.592 nan 8.370 nan 0.000 0.471 461 L N 2.983 124.277 121.223 0.118 0.000 3.110 461 L HA 0.153 4.494 4.340 0.000 0.000 0.266 461 L C 1.695 178.582 176.870 0.030 0.000 1.257 461 L CA -0.265 54.614 54.840 0.065 0.000 1.038 461 L CB 0.137 42.178 42.059 -0.030 0.000 1.395 461 L HN 0.283 nan 8.230 nan 0.000 0.566 462 S N 0.849 116.564 115.700 0.025 0.000 2.427 462 S HA -0.206 4.264 4.470 0.000 0.000 0.231 462 S C 0.867 175.481 174.600 0.023 0.000 1.045 462 S CA 1.677 59.885 58.200 0.013 0.000 1.154 462 S CB -0.188 63.017 63.200 0.008 0.000 1.093 462 S HN 0.336 nan 8.310 nan 0.000 0.422 463 K N 1.880 122.298 120.400 0.030 0.000 2.142 463 K HA 0.384 4.704 4.320 0.000 0.000 0.250 463 K C -1.405 175.233 176.600 0.063 0.000 1.148 463 K CA 0.036 56.348 56.287 0.042 0.000 1.040 463 K CB 0.496 33.015 32.500 0.030 0.000 1.569 463 K HN 0.054 nan 8.250 nan 0.000 0.361 464 V N 3.053 123.033 119.914 0.110 0.000 2.538 464 V HA 0.099 4.219 4.120 0.000 0.000 0.265 464 V C -0.676 175.598 176.094 0.300 0.000 0.977 464 V CA -0.925 61.471 62.300 0.160 0.000 0.852 464 V CB 1.164 33.123 31.823 0.226 0.000 1.058 464 V HN 0.499 nan 8.190 nan 0.000 0.462 465 L N 4.890 126.231 121.223 0.196 0.000 2.698 465 L HA 0.301 4.641 4.340 0.000 0.000 0.272 465 L C -0.669 176.340 176.870 0.232 0.000 1.154 465 L CA 0.984 55.969 54.840 0.243 0.000 0.964 465 L CB -0.334 41.842 42.059 0.195 0.000 1.272 465 L HN 0.384 nan 8.230 nan 0.000 0.483 466 F N 5.893 125.877 119.950 0.056 0.000 2.399 466 F HA 0.547 5.074 4.527 0.000 0.000 0.334 466 F C 0.687 176.505 175.800 0.030 0.000 1.097 466 F CA -0.480 57.544 58.000 0.039 0.000 1.076 466 F CB 1.160 40.161 39.000 0.003 0.000 1.162 466 F HN 0.261 nan 8.300 nan 0.000 0.495 467 I N 1.943 122.594 120.570 0.135 0.000 2.802 467 I HA 0.656 4.826 4.170 0.000 0.000 0.298 467 I C -0.990 175.166 176.117 0.064 0.000 1.176 467 I CA -1.092 60.251 61.300 0.072 0.000 1.025 467 I CB 2.178 40.208 38.000 0.049 0.000 1.243 467 I HN 0.601 nan 8.210 nan 0.000 0.424 468 A N 3.216 126.064 122.820 0.047 0.000 2.355 468 A HA 0.841 5.161 4.320 0.000 0.000 0.317 468 A C -0.445 177.156 177.584 0.029 0.000 1.094 468 A CA -0.469 51.595 52.037 0.045 0.000 0.764 468 A CB 1.502 20.533 19.000 0.052 0.000 1.230 468 A HN 0.645 nan 8.150 nan 0.000 0.448 469 T N 0.903 115.476 114.554 0.032 0.000 2.927 469 T HA 0.811 5.161 4.350 0.000 0.000 0.281 469 T C 0.019 174.733 174.700 0.023 0.000 0.998 469 T CA 0.461 62.577 62.100 0.027 0.000 1.019 469 T CB 1.488 70.376 68.868 0.033 0.000 1.061 469 T HN 1.913 nan 8.240 nan 0.000 0.518 470 A N 1.314 124.145 122.820 0.019 0.000 2.586 470 A HA 0.582 4.902 4.320 0.000 0.000 0.296 470 A C -0.472 177.123 177.584 0.017 0.000 1.040 470 A CA -0.871 51.178 52.037 0.020 0.000 0.701 470 A CB 0.646 19.658 19.000 0.021 0.000 1.277 470 A HN 0.766 nan 8.150 nan 0.000 0.413 471 N N 0.694 119.408 118.700 0.023 0.000 3.261 471 N HA 0.168 4.909 4.740 0.000 0.000 0.217 471 N C 0.231 175.772 175.510 0.052 0.000 1.152 471 N CA -0.126 52.937 53.050 0.022 0.000 1.153 471 N CB -0.017 38.477 38.487 0.012 0.000 1.474 471 N HN 0.563 nan 8.380 nan 0.000 0.577 472 N N 1.748 120.483 118.700 0.059 0.000 2.466 472 N HA 0.102 4.842 4.740 0.000 0.000 0.263 472 N C 0.226 175.772 175.510 0.060 0.000 1.178 472 N CA 0.061 53.163 53.050 0.087 0.000 0.983 472 N CB -0.065 38.468 38.487 0.077 0.000 1.331 472 N HN 0.306 nan 8.380 nan 0.000 0.500 473 L N 1.853 123.112 121.223 0.061 0.000 2.556 473 L HA -0.200 4.140 4.340 0.000 0.000 0.230 473 L C 1.935 178.818 176.870 0.022 0.000 1.163 473 L CA 0.689 55.550 54.840 0.035 0.000 0.819 473 L CB -0.383 41.693 42.059 0.028 0.000 0.939 473 L HN 0.591 nan 8.230 nan 0.000 0.452 474 A N -0.119 122.715 122.820 0.023 0.000 1.823 474 A HA -0.281 4.039 4.320 0.000 0.000 0.214 474 A C 2.342 179.936 177.584 0.016 0.000 1.227 474 A CA 2.194 54.239 52.037 0.013 0.000 0.616 474 A CB -1.331 17.676 19.000 0.013 0.000 0.874 474 A HN 0.373 nan 8.150 nan 0.000 0.455 475 T N -0.493 114.073 114.554 0.021 0.000 2.814 475 T HA -0.214 4.136 4.350 0.000 0.000 0.264 475 T C 0.791 175.503 174.700 0.019 0.000 1.050 475 T CA 1.344 63.456 62.100 0.020 0.000 1.147 475 T CB -1.062 67.820 68.868 0.023 0.000 0.833 475 T HN 0.301 nan 8.240 nan 0.000 0.498 476 I N 2.584 123.166 120.570 0.020 0.000 2.845 476 I HA 0.053 4.223 4.170 0.000 0.000 0.296 476 I C -2.045 174.081 176.117 0.015 0.000 1.216 476 I CA -1.423 59.889 61.300 0.019 0.000 1.438 476 I CB 0.542 38.553 38.000 0.019 0.000 1.342 476 I HN 0.211 nan 8.210 nan 0.000 0.577 477 P HA 0.068 nan 4.420 nan 0.000 0.276 477 P C 0.848 178.153 177.300 0.009 0.000 1.253 477 P CA -0.086 63.021 63.100 0.012 0.000 0.766 477 P CB 1.036 32.745 31.700 0.014 0.000 0.845 478 G N 6.175 114.978 108.800 0.005 0.000 2.679 478 G HA2 -0.266 3.694 3.960 0.000 0.000 0.222 478 G HA3 -0.266 3.694 3.960 0.000 0.000 0.222 478 G C -0.955 173.947 174.900 0.002 0.000 1.164 478 G CA 0.999 46.100 45.100 0.002 0.000 0.769 478 G HN 0.406 nan 8.290 nan 0.000 0.610 479 P HA -0.124 nan 4.420 nan 0.000 0.217 479 P C 2.085 179.387 177.300 0.003 0.000 1.162 479 P CA 1.046 64.147 63.100 0.002 0.000 0.901 479 P CB -0.099 31.603 31.700 0.003 0.000 0.793 480 L N -1.118 120.109 121.223 0.007 0.000 2.023 480 L HA -0.075 4.265 4.340 0.000 0.000 0.205 480 L C 2.557 179.432 176.870 0.008 0.000 1.073 480 L CA 1.703 56.549 54.840 0.009 0.000 0.745 480 L CB -1.677 40.392 42.059 0.017 0.000 0.900 480 L HN 0.004 nan 8.230 nan 0.000 0.435 481 R N 0.145 120.651 120.500 0.008 0.000 2.226 481 R HA -0.204 4.136 4.340 0.000 0.000 0.246 481 R C 1.392 177.695 176.300 0.004 0.000 1.161 481 R CA 1.623 57.727 56.100 0.007 0.000 0.997 481 R CB 0.020 30.323 30.300 0.005 0.000 0.870 481 R HN 0.461 nan 8.270 nan 0.000 0.465 482 D N -0.523 119.879 120.400 0.003 0.000 2.277 482 D HA -0.029 4.611 4.640 0.000 0.000 0.209 482 D C 1.623 177.924 176.300 0.002 0.000 0.970 482 D CA 0.364 54.365 54.000 0.002 0.000 0.874 482 D CB -0.047 40.753 40.800 -0.000 0.000 0.982 482 D HN 0.153 nan 8.370 nan 0.000 0.504 483 R N 0.612 121.112 120.500 0.000 0.000 2.285 483 R HA 0.051 4.391 4.340 0.000 0.000 0.213 483 R C 1.144 177.445 176.300 0.002 0.000 1.068 483 R CA 0.303 56.401 56.100 -0.003 0.000 1.004 483 R CB -0.198 30.095 30.300 -0.011 0.000 0.873 483 R HN 0.375 nan 8.270 nan 0.000 0.467 484 M N -0.973 118.631 119.600 0.007 0.000 2.465 484 M HA 0.404 4.884 4.480 0.000 0.000 0.316 484 M C -0.653 175.653 176.300 0.010 0.000 1.121 484 M CA -0.682 54.625 55.300 0.012 0.000 0.934 484 M CB 2.735 35.343 32.600 0.014 0.000 1.692 484 M HN -0.257 nan 8.290 nan 0.000 0.444 485 E N 3.017 123.223 120.200 0.011 0.000 2.227 485 E HA 0.491 4.841 4.350 0.000 0.000 0.282 485 E C -1.565 175.024 176.600 -0.018 0.000 1.015 485 E CA -0.565 55.839 56.400 0.006 0.000 0.823 485 E CB 1.225 30.942 29.700 0.028 0.000 1.081 485 E HN 0.786 nan 8.360 nan 0.000 0.396 486 I N 5.588 126.150 120.570 -0.014 0.000 2.412 486 I HA 0.343 4.513 4.170 0.000 0.000 0.296 486 I C -0.222 175.879 176.117 -0.026 0.000 0.987 486 I CA -0.820 60.468 61.300 -0.020 0.000 1.180 486 I CB 1.343 39.337 38.000 -0.010 0.000 1.340 486 I HN 0.477 nan 8.210 nan 0.000 0.455 487 I N 5.075 125.623 120.570 -0.036 0.000 2.498 487 I HA 0.314 4.484 4.170 0.000 0.000 0.290 487 I C -1.000 175.097 176.117 -0.034 0.000 1.032 487 I CA -0.785 60.492 61.300 -0.038 0.000 1.073 487 I CB 1.890 39.857 38.000 -0.056 0.000 1.251 487 I HN 0.489 nan 8.210 nan 0.000 0.426 488 N N 6.737 125.418 118.700 -0.031 0.000 2.437 488 N HA 0.468 5.208 4.740 0.000 0.000 0.259 488 N C -0.695 174.783 175.510 -0.053 0.000 0.983 488 N CA -0.562 52.468 53.050 -0.033 0.000 0.937 488 N CB 1.275 39.749 38.487 -0.021 0.000 1.122 488 N HN 0.380 nan 8.380 nan 0.000 0.499 489 I N 0.396 120.926 120.570 -0.068 0.000 2.440 489 I HA 0.348 4.519 4.170 0.000 0.000 0.294 489 I C 0.935 176.965 176.117 -0.146 0.000 0.995 489 I CA -0.599 60.638 61.300 -0.105 0.000 1.306 489 I CB 1.206 39.148 38.000 -0.097 0.000 1.407 489 I HN 0.545 nan 8.210 nan 0.000 0.501 490 A N 3.743 126.433 122.820 -0.217 0.000 2.169 490 A HA 0.545 4.865 4.320 0.000 0.000 0.210 490 A C 1.103 178.525 177.584 -0.271 0.000 1.168 490 A CA 0.549 52.465 52.037 -0.202 0.000 0.813 490 A CB -0.258 18.657 19.000 -0.141 0.000 0.861 490 A HN 1.291 nan 8.150 nan 0.000 0.481 491 G N -1.865 106.649 108.800 -0.477 0.000 2.610 491 G HA2 0.018 3.978 3.960 0.000 0.000 0.304 491 G HA3 0.018 3.978 3.960 0.000 0.000 0.304 491 G C -0.806 173.726 174.900 -0.613 0.000 1.309 491 G CA -0.303 44.537 45.100 -0.433 0.000 0.906 491 G HN 0.711 nan 8.290 nan 0.000 0.521 492 Y N -0.476 119.825 120.300 0.001 0.000 2.482 492 Y HA 0.562 5.113 4.550 0.000 0.000 0.334 492 Y C 0.827 176.742 175.900 0.025 0.000 1.091 492 Y CA -0.176 57.929 58.100 0.009 0.000 1.027 492 Y CB 1.847 40.304 38.460 -0.004 0.000 1.306 492 Y HN 0.841 nan 8.280 nan 0.000 0.446 493 T N 0.234 114.910 114.554 0.203 0.000 2.898 493 T HA 0.093 4.444 4.350 0.000 0.000 0.301 493 T C 1.142 175.925 174.700 0.139 0.000 1.049 493 T CA -0.592 61.608 62.100 0.166 0.000 1.095 493 T CB 1.064 70.004 68.868 0.119 0.000 0.976 493 T HN 0.744 nan 8.240 nan 0.000 0.539 494 E N 0.269 120.560 120.200 0.152 0.000 2.065 494 E HA -0.193 4.157 4.350 0.000 0.000 0.201 494 E C 2.081 178.699 176.600 0.030 0.000 1.016 494 E CA 1.111 57.546 56.400 0.059 0.000 0.818 494 E CB -0.144 29.576 29.700 0.034 0.000 0.749 494 E HN 0.497 nan 8.360 nan 0.000 0.453 495 I N 1.499 122.104 120.570 0.058 0.000 2.113 495 I HA -0.328 3.842 4.170 0.000 0.000 0.242 495 I C 2.244 178.349 176.117 -0.020 0.000 1.057 495 I CA 1.635 62.948 61.300 0.023 0.000 1.314 495 I CB -1.140 36.886 38.000 0.044 0.000 1.022 495 I HN 0.209 nan 8.210 nan 0.000 0.408 496 E N 0.306 120.512 120.200 0.011 0.000 2.017 496 E HA -0.246 4.105 4.350 0.000 0.000 0.193 496 E C 2.204 178.682 176.600 -0.203 0.000 0.997 496 E CA 1.428 57.804 56.400 -0.040 0.000 0.804 496 E CB -0.068 29.715 29.700 0.138 0.000 0.757 496 E HN 0.403 nan 8.360 nan 0.000 0.448 497 K N 0.503 120.810 120.400 -0.154 0.000 2.032 497 K HA -0.252 4.069 4.320 0.000 0.000 0.218 497 K C 2.230 178.701 176.600 -0.215 0.000 1.054 497 K CA 1.641 57.794 56.287 -0.223 0.000 0.941 497 K CB -0.456 31.980 32.500 -0.106 0.000 0.720 497 K HN 0.045 nan 8.250 nan 0.000 0.449 498 L N 1.767 122.901 121.223 -0.148 0.000 2.010 498 L HA -0.283 4.057 4.340 0.000 0.000 0.219 498 L C 2.010 178.776 176.870 -0.173 0.000 1.077 498 L CA 1.969 56.731 54.840 -0.131 0.000 0.773 498 L CB -0.394 41.611 42.059 -0.089 0.000 0.892 498 L HN 0.203 nan 8.230 nan 0.000 0.436 499 E N -0.037 120.015 120.200 -0.247 0.000 2.072 499 E HA -0.179 4.171 4.350 0.000 0.000 0.191 499 E C 2.343 178.711 176.600 -0.386 0.000 0.985 499 E CA 1.732 57.931 56.400 -0.335 0.000 0.801 499 E CB -0.295 29.083 29.700 -0.537 0.000 0.750 499 E HN 0.674 nan 8.360 nan 0.000 0.452 500 I N 0.911 121.195 120.570 -0.476 0.000 2.118 500 I HA -0.287 3.884 4.170 0.000 0.000 0.241 500 I C 2.528 178.533 176.117 -0.186 0.000 1.070 500 I CA 1.018 62.082 61.300 -0.393 0.000 1.327 500 I CB -0.913 36.814 38.000 -0.454 0.000 1.034 500 I HN -0.062 nan 8.210 nan 0.000 0.405 501 V N 1.177 120.990 119.914 -0.168 0.000 2.250 501 V HA -0.345 3.775 4.120 0.000 0.000 0.250 501 V C 2.553 178.609 176.094 -0.063 0.000 1.060 501 V CA 2.233 64.470 62.300 -0.104 0.000 1.030 501 V CB -0.787 30.972 31.823 -0.107 0.000 0.643 501 V HN 0.414 nan 8.190 nan 0.000 0.445 502 K N -0.501 119.859 120.400 -0.066 0.000 2.025 502 K HA -0.128 4.192 4.320 0.000 0.000 0.207 502 K C 1.750 178.351 176.600 0.002 0.000 1.049 502 K CA 1.628 57.891 56.287 -0.039 0.000 0.933 502 K CB -0.186 32.286 32.500 -0.047 0.000 0.714 502 K HN 0.453 nan 8.250 nan 0.000 0.438 503 D N -1.217 119.228 120.400 0.076 0.000 2.354 503 D HA 0.016 4.657 4.640 0.000 0.000 0.209 503 D C 0.985 177.301 176.300 0.026 0.000 1.015 503 D CA 0.851 54.911 54.000 0.100 0.000 0.867 503 D CB 0.435 41.360 40.800 0.210 0.000 0.933 503 D HN 0.283 nan 8.370 nan 0.000 0.520 504 H N -1.015 118.027 119.070 -0.047 0.000 2.010 504 H HA 0.297 4.853 4.556 0.000 0.000 0.175 504 H C 1.973 177.262 175.328 -0.065 0.000 0.966 504 H CA -0.284 55.733 56.048 -0.052 0.000 1.080 504 H CB 0.021 29.750 29.762 -0.055 0.000 1.072 504 H HN -0.186 nan 8.280 nan 0.000 0.373 505 L N 0.455 121.721 121.223 0.071 0.000 1.963 505 L HA -0.206 4.134 4.340 0.000 0.000 0.220 505 L C 2.259 179.121 176.870 -0.013 0.000 1.076 505 L CA 1.406 56.246 54.840 -0.001 0.000 0.772 505 L CB -0.400 41.632 42.059 -0.044 0.000 0.892 505 L HN 0.205 nan 8.230 nan 0.000 0.435 506 L N 0.357 121.562 121.223 -0.030 0.000 1.943 506 L HA -0.134 4.207 4.340 0.000 0.000 0.215 506 L C -0.231 176.619 176.870 -0.033 0.000 1.074 506 L CA 2.344 57.156 54.840 -0.046 0.000 0.759 506 L CB -2.304 39.717 42.059 -0.064 0.000 0.888 506 L HN 0.031 nan 8.230 nan 0.000 0.433 507 P HA -0.247 nan 4.420 nan 0.000 0.216 507 P C 1.628 178.917 177.300 -0.019 0.000 1.154 507 P CA 1.984 65.065 63.100 -0.032 0.000 0.865 507 P CB -0.131 31.542 31.700 -0.046 0.000 0.789 508 K N -0.518 119.874 120.400 -0.014 0.000 2.074 508 K HA -0.242 4.079 4.320 0.000 0.000 0.209 508 K C 2.133 178.748 176.600 0.024 0.000 1.048 508 K CA 1.476 57.760 56.287 -0.005 0.000 0.926 508 K CB -0.245 32.251 32.500 -0.006 0.000 0.713 508 K HN 0.035 nan 8.250 nan 0.000 0.444 509 Q N 0.364 120.187 119.800 0.039 0.000 2.137 509 Q HA -0.059 4.281 4.340 0.000 0.000 0.198 509 Q C 2.209 178.301 176.000 0.152 0.000 0.960 509 Q CA 0.815 56.689 55.803 0.118 0.000 0.847 509 Q CB -0.052 28.719 28.738 0.055 0.000 0.915 509 Q HN 0.397 nan 8.270 nan 0.000 0.448 510 I N 1.188 121.780 120.570 0.037 0.000 2.091 510 I HA -0.293 3.877 4.170 0.000 0.000 0.239 510 I C 2.312 178.466 176.117 0.061 0.000 1.061 510 I CA 1.352 62.666 61.300 0.023 0.000 1.317 510 I CB -0.897 37.095 38.000 -0.014 0.000 1.031 510 I HN 0.223 nan 8.210 nan 0.000 0.401 511 K N 1.018 121.438 120.400 0.033 0.000 2.280 511 K HA -0.213 4.107 4.320 0.000 0.000 0.202 511 K C 1.892 178.505 176.600 0.022 0.000 1.047 511 K CA 1.401 57.699 56.287 0.017 0.000 0.942 511 K CB 0.025 32.523 32.500 -0.004 0.000 0.739 511 K HN 0.392 nan 8.250 nan 0.000 0.457 512 E N -0.908 119.318 120.200 0.045 0.000 2.190 512 E HA -0.082 4.269 4.350 0.000 0.000 0.191 512 E C 0.358 176.910 176.600 -0.079 0.000 0.978 512 E CA 0.354 56.746 56.400 -0.013 0.000 0.839 512 E CB 0.175 29.859 29.700 -0.026 0.000 0.787 512 E HN 0.344 nan 8.360 nan 0.000 0.473 513 H N -0.363 118.697 119.070 -0.017 0.000 2.708 513 H HA 0.264 4.821 4.556 0.000 0.000 0.309 513 H C 0.094 175.415 175.328 -0.011 0.000 1.084 513 H CA 0.392 56.433 56.048 -0.012 0.000 1.165 513 H CB 0.177 29.932 29.762 -0.010 0.000 1.388 513 H HN 0.185 nan 8.280 nan 0.000 0.553 514 G N 1.998 110.834 108.800 0.059 0.000 2.246 514 G HA2 -0.168 3.793 3.960 0.000 0.000 0.227 514 G HA3 -0.168 3.793 3.960 0.000 0.000 0.227 514 G C -0.034 174.891 174.900 0.041 0.000 0.404 514 G CA 1.202 46.324 45.100 0.035 0.000 1.034 514 G HN 0.596 nan 8.290 nan 0.000 0.425 515 L N -2.018 119.225 121.223 0.033 0.000 2.892 515 L HA 0.782 5.122 4.340 0.000 0.000 0.269 515 L C -0.590 176.283 176.870 0.005 0.000 1.058 515 L CA -1.744 53.106 54.840 0.018 0.000 0.923 515 L CB 1.234 43.305 42.059 0.020 0.000 1.518 515 L HN -0.020 nan 8.230 nan 0.000 0.402 516 K N 1.162 121.560 120.400 -0.003 0.000 2.185 516 K HA 0.186 4.506 4.320 0.000 0.000 0.271 516 K C 0.348 176.938 176.600 -0.017 0.000 1.013 516 K CA -0.536 55.746 56.287 -0.010 0.000 0.943 516 K CB 1.883 34.378 32.500 -0.009 0.000 0.998 516 K HN 0.610 nan 8.250 nan 0.000 0.468 517 K N 1.547 121.934 120.400 -0.021 0.000 2.113 517 K HA -0.137 4.184 4.320 0.000 0.000 0.208 517 K C 1.300 177.883 176.600 -0.028 0.000 1.047 517 K CA 1.899 58.169 56.287 -0.028 0.000 0.928 517 K CB -0.410 32.073 32.500 -0.028 0.000 0.716 517 K HN 0.578 nan 8.250 nan 0.000 0.446 518 S N -0.909 114.778 115.700 -0.022 0.000 2.660 518 S HA 0.027 4.497 4.470 0.000 0.000 0.228 518 S C 1.287 175.876 174.600 -0.019 0.000 0.966 518 S CA 0.643 58.831 58.200 -0.019 0.000 0.940 518 S CB -0.413 62.778 63.200 -0.015 0.000 0.773 518 S HN 0.412 nan 8.310 nan 0.000 0.535 519 N N 0.123 118.810 118.700 -0.021 0.000 2.322 519 N HA 0.347 5.087 4.740 0.000 0.000 0.181 519 N C -0.614 174.880 175.510 -0.027 0.000 1.088 519 N CA 0.073 53.112 53.050 -0.018 0.000 0.885 519 N CB 0.538 39.017 38.487 -0.013 0.000 1.013 519 N HN 0.359 nan 8.380 nan 0.000 0.472 520 L N 0.510 121.707 121.223 -0.044 0.000 2.787 520 L HA 0.321 4.661 4.340 0.000 0.000 0.260 520 L C -2.182 174.637 176.870 -0.084 0.000 0.921 520 L CA -0.349 54.448 54.840 -0.071 0.000 0.984 520 L CB 1.549 43.554 42.059 -0.091 0.000 1.519 520 L HN -0.161 nan 8.230 nan 0.000 0.452 521 Q N 3.765 123.508 119.800 -0.095 0.000 2.359 521 Q HA 0.824 5.164 4.340 0.000 0.000 0.274 521 Q C -1.811 174.115 176.000 -0.124 0.000 1.074 521 Q CA -0.902 54.844 55.803 -0.095 0.000 0.810 521 Q CB 2.296 30.994 28.738 -0.066 0.000 1.342 521 Q HN 0.779 nan 8.270 nan 0.000 0.427 522 L N 0.682 121.828 121.223 -0.129 0.000 2.341 522 L HA 0.692 5.032 4.340 0.000 0.000 0.278 522 L C -0.189 176.620 176.870 -0.100 0.000 1.005 522 L CA -1.247 53.507 54.840 -0.142 0.000 0.818 522 L CB 1.419 43.368 42.059 -0.184 0.000 1.259 522 L HN 0.350 nan 8.230 nan 0.000 0.418 523 R N 1.237 121.686 120.500 -0.086 0.000 2.643 523 R HA 0.059 4.399 4.340 0.000 0.000 0.270 523 R C 0.180 176.445 176.300 -0.059 0.000 1.061 523 R CA -0.419 55.644 56.100 -0.061 0.000 1.107 523 R CB 0.890 31.162 30.300 -0.048 0.000 0.999 523 R HN 0.713 nan 8.270 nan 0.000 0.460 524 D N 1.536 121.908 120.400 -0.047 0.000 2.106 524 D HA -0.227 4.413 4.640 0.000 0.000 0.191 524 D C 1.698 177.974 176.300 -0.041 0.000 0.997 524 D CA 1.607 55.581 54.000 -0.044 0.000 0.834 524 D CB 0.006 40.787 40.800 -0.033 0.000 0.956 524 D HN 0.474 nan 8.370 nan 0.000 0.448 525 Q N 0.519 120.301 119.800 -0.030 0.000 2.152 525 Q HA -0.124 4.216 4.340 0.000 0.000 0.206 525 Q C 1.829 177.814 176.000 -0.025 0.000 0.985 525 Q CA 1.996 57.787 55.803 -0.020 0.000 0.863 525 Q CB -0.497 28.235 28.738 -0.010 0.000 0.904 525 Q HN 0.255 nan 8.270 nan 0.000 0.422 526 A N 0.357 123.151 122.820 -0.044 0.000 1.858 526 A HA -0.144 4.176 4.320 0.000 0.000 0.216 526 A C 2.114 179.652 177.584 -0.075 0.000 1.190 526 A CA 1.459 53.459 52.037 -0.063 0.000 0.617 526 A CB -0.796 18.150 19.000 -0.091 0.000 0.827 526 A HN 0.481 nan 8.150 nan 0.000 0.443 527 I N -0.159 120.360 120.570 -0.084 0.000 2.113 527 I HA -0.305 3.865 4.170 0.000 0.000 0.242 527 I C 2.490 178.571 176.117 -0.060 0.000 1.064 527 I CA 1.340 62.589 61.300 -0.085 0.000 1.320 527 I CB -0.637 37.313 38.000 -0.084 0.000 1.028 527 I HN 0.275 nan 8.210 nan 0.000 0.406 528 L N 0.559 121.754 121.223 -0.047 0.000 1.997 528 L HA -0.296 4.044 4.340 0.000 0.000 0.216 528 L C 2.321 179.188 176.870 -0.006 0.000 1.074 528 L CA 2.288 57.102 54.840 -0.043 0.000 0.763 528 L CB -1.374 40.663 42.059 -0.037 0.000 0.890 528 L HN 0.301 nan 8.230 nan 0.000 0.434 529 D N -0.216 120.214 120.400 0.050 0.000 2.106 529 D HA -0.201 4.439 4.640 0.000 0.000 0.191 529 D C 2.266 178.707 176.300 0.235 0.000 0.997 529 D CA 1.040 55.159 54.000 0.198 0.000 0.834 529 D CB -0.199 40.667 40.800 0.109 0.000 0.956 529 D HN 0.288 nan 8.370 nan 0.000 0.448 530 I N 0.624 121.205 120.570 0.017 0.000 2.143 530 I HA -0.319 3.852 4.170 0.000 0.000 0.245 530 I C 2.322 178.521 176.117 0.137 0.000 1.068 530 I CA 0.994 62.245 61.300 -0.081 0.000 1.326 530 I CB -0.306 37.596 38.000 -0.164 0.000 1.028 530 I HN 0.067 nan 8.210 nan 0.000 0.412 531 I N 0.226 120.833 120.570 0.063 0.000 2.072 531 I HA -0.299 3.871 4.170 0.000 0.000 0.235 531 I C 2.764 178.896 176.117 0.025 0.000 1.058 531 I CA 1.524 62.845 61.300 0.035 0.000 1.320 531 I CB -0.512 37.461 38.000 -0.046 0.000 1.047 531 I HN 0.112 nan 8.210 nan 0.000 0.397 532 R N -0.191 120.231 120.500 -0.129 0.000 2.117 532 R HA -0.210 4.130 4.340 0.000 0.000 0.243 532 R C 1.856 177.996 176.300 -0.268 0.000 1.143 532 R CA 1.912 57.732 56.100 -0.467 0.000 0.968 532 R CB -0.312 29.346 30.300 -1.069 0.000 0.863 532 R HN 0.437 nan 8.270 nan 0.000 0.444 533 Y N -3.421 116.995 120.300 0.194 0.000 2.442 533 Y HA 0.141 4.691 4.550 0.000 0.000 0.250 533 Y C 0.433 176.410 175.900 0.128 0.000 1.113 533 Y CA 0.008 58.232 58.100 0.207 0.000 1.273 533 Y CB 0.733 39.275 38.460 0.138 0.000 1.138 533 Y HN 0.008 nan 8.280 nan 0.000 0.522 534 Y N -0.881 119.619 120.300 0.334 0.000 2.563 534 Y HA 0.269 4.819 4.550 0.000 0.000 0.250 534 Y C 0.390 176.581 175.900 0.484 0.000 1.126 534 Y CA -0.666 57.589 58.100 0.259 0.000 1.231 534 Y CB 0.672 39.204 38.460 0.121 0.000 1.288 534 Y HN -0.139 nan 8.280 nan 0.000 0.537 535 T N -1.648 113.262 114.554 0.595 0.000 3.011 535 T HA 0.486 4.836 4.350 0.000 0.000 0.303 535 T C -0.826 173.777 174.700 -0.162 0.000 0.997 535 T CA -0.826 61.453 62.100 0.298 0.000 1.007 535 T CB 1.821 70.780 68.868 0.152 0.000 1.017 535 T HN 0.191 nan 8.240 nan 0.000 0.443 536 R N 2.934 123.011 120.500 -0.705 0.000 2.860 536 R HA 0.319 4.659 4.340 0.000 0.000 0.282 536 R C 0.193 176.303 176.300 -0.317 0.000 1.408 536 R CA -0.405 55.352 56.100 -0.571 0.000 1.636 536 R CB 0.287 30.112 30.300 -0.791 0.000 1.187 536 R HN 0.886 nan 8.270 nan 0.000 0.611 537 E N 0.171 120.279 120.200 -0.155 0.000 2.316 537 E HA 0.512 4.863 4.350 0.000 0.000 0.258 537 E C -0.495 176.079 176.600 -0.044 0.000 0.952 537 E CA -0.840 55.513 56.400 -0.078 0.000 0.818 537 E CB 1.695 31.382 29.700 -0.021 0.000 1.260 537 E HN 0.163 nan 8.360 nan 0.000 0.416 538 A N 1.090 123.894 122.820 -0.026 0.000 2.063 538 A HA 0.310 4.631 4.320 0.000 0.000 0.211 538 A C 1.143 178.767 177.584 0.067 0.000 1.177 538 A CA 0.797 52.830 52.037 -0.006 0.000 0.759 538 A CB -0.360 18.608 19.000 -0.055 0.000 0.857 538 A HN 0.617 nan 8.150 nan 0.000 0.468 539 G N -0.770 108.071 108.800 0.070 0.000 2.546 539 G HA2 0.373 4.333 3.960 0.000 0.000 0.239 539 G HA3 0.373 4.333 3.960 0.000 0.000 0.239 539 G C 0.489 175.474 174.900 0.142 0.000 1.476 539 G CA 0.783 45.970 45.100 0.146 0.000 1.064 539 G HN 0.900 nan 8.290 nan 0.000 0.561 540 V N -2.780 117.192 119.914 0.096 0.000 3.111 540 V HA 0.450 4.570 4.120 0.000 0.000 0.343 540 V C 1.605 177.712 176.094 0.021 0.000 1.417 540 V CA 0.010 62.327 62.300 0.027 0.000 1.142 540 V CB 0.037 31.827 31.823 -0.054 0.000 1.114 540 V HN 0.613 nan 8.190 nan 0.000 0.520 541 R N 0.814 121.336 120.500 0.038 0.000 2.057 541 R HA -0.055 4.285 4.340 0.000 0.000 0.229 541 R C 2.453 178.778 176.300 0.041 0.000 1.136 541 R CA 1.809 57.930 56.100 0.035 0.000 0.952 541 R CB -0.420 29.903 30.300 0.038 0.000 0.848 541 R HN 0.508 nan 8.270 nan 0.000 0.430 542 S N 0.431 116.164 115.700 0.055 0.000 2.387 542 S HA -0.129 4.341 4.470 0.000 0.000 0.230 542 S C 1.826 176.468 174.600 0.069 0.000 1.035 542 S CA 1.130 59.378 58.200 0.080 0.000 1.014 542 S CB -0.247 63.022 63.200 0.114 0.000 0.836 542 S HN 0.385 nan 8.310 nan 0.000 0.466 543 L N 0.758 122.008 121.223 0.044 0.000 2.046 543 L HA -0.084 4.256 4.340 0.000 0.000 0.208 543 L C 2.638 179.507 176.870 -0.001 0.000 1.077 543 L CA 1.745 56.595 54.840 0.017 0.000 0.747 543 L CB -0.416 41.636 42.059 -0.012 0.000 0.896 543 L HN 0.461 nan 8.230 nan 0.000 0.432 544 E N -0.305 119.897 120.200 0.003 0.000 2.072 544 E HA -0.238 4.112 4.350 0.000 0.000 0.191 544 E C 2.285 178.893 176.600 0.013 0.000 0.985 544 E CA 0.836 57.236 56.400 0.000 0.000 0.801 544 E CB 0.129 29.832 29.700 0.006 0.000 0.750 544 E HN 0.383 nan 8.360 nan 0.000 0.452 545 R N -0.010 120.507 120.500 0.029 0.000 2.081 545 R HA -0.111 4.230 4.340 0.000 0.000 0.235 545 R C 2.475 178.791 176.300 0.028 0.000 1.131 545 R CA 1.260 57.384 56.100 0.040 0.000 0.960 545 R CB -0.008 30.323 30.300 0.052 0.000 0.856 545 R HN 0.193 nan 8.270 nan 0.000 0.436 546 Q N 0.363 120.176 119.800 0.021 0.000 2.230 546 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 546 Q C 2.226 178.192 176.000 -0.056 0.000 0.963 546 Q CA 0.920 56.720 55.803 -0.004 0.000 0.866 546 Q CB 0.017 28.753 28.738 -0.005 0.000 0.931 546 Q HN 0.400 nan 8.270 nan 0.000 0.452 547 L N 0.078 121.265 121.223 -0.060 0.000 1.961 547 L HA -0.214 4.126 4.340 0.000 0.000 0.210 547 L C 2.500 179.300 176.870 -0.116 0.000 1.072 547 L CA 1.303 56.085 54.840 -0.097 0.000 0.749 547 L CB -0.746 41.266 42.059 -0.078 0.000 0.889 547 L HN 0.142 nan 8.230 nan 0.000 0.432 548 A N -0.029 122.750 122.820 -0.069 0.000 1.884 548 A HA -0.342 3.978 4.320 0.000 0.000 0.219 548 A C 2.504 180.009 177.584 -0.132 0.000 1.197 548 A CA 2.386 54.359 52.037 -0.105 0.000 0.637 548 A CB -1.103 17.971 19.000 0.124 0.000 0.827 548 A HN 0.506 nan 8.150 nan 0.000 0.450 549 A N -0.063 122.739 122.820 -0.031 0.000 1.935 549 A HA -0.308 4.012 4.320 0.000 0.000 0.224 549 A C 2.131 179.703 177.584 -0.019 0.000 1.324 549 A CA 2.350 54.386 52.037 -0.003 0.000 0.686 549 A CB -0.964 18.045 19.000 0.015 0.000 0.837 549 A HN 0.653 nan 8.150 nan 0.000 0.481 550 I N -1.503 119.023 120.570 -0.072 0.000 2.193 550 I HA -0.244 3.926 4.170 0.000 0.000 0.240 550 I C 2.566 178.587 176.117 -0.160 0.000 1.084 550 I CA 1.051 62.299 61.300 -0.087 0.000 1.365 550 I CB -1.026 36.821 38.000 -0.256 0.000 1.064 550 I HN 0.418 nan 8.210 nan 0.000 0.410 551 C N 0.899 120.019 119.300 -0.299 0.000 2.382 551 C HA -0.263 4.198 4.460 0.000 0.000 0.274 551 C C 3.049 177.828 174.990 -0.352 0.000 1.180 551 C CA 1.528 60.288 59.018 -0.431 0.000 1.799 551 C CB -1.295 25.938 27.740 -0.845 0.000 2.094 551 C HN 0.421 nan 8.230 nan 0.000 0.468 552 R N 0.449 120.769 120.500 -0.301 0.000 2.078 552 R HA -0.094 4.247 4.340 0.000 0.000 0.224 552 R C 2.516 178.834 176.300 0.029 0.000 1.149 552 R CA 1.279 57.357 56.100 -0.035 0.000 0.916 552 R CB -0.355 29.972 30.300 0.045 0.000 0.821 552 R HN 0.282 nan 8.270 nan 0.000 0.434 553 K N 0.387 120.824 120.400 0.061 0.000 2.127 553 K HA -0.256 4.064 4.320 0.000 0.000 0.212 553 K C 1.844 178.519 176.600 0.126 0.000 1.050 553 K CA 1.892 58.242 56.287 0.106 0.000 0.929 553 K CB -0.481 32.155 32.500 0.227 0.000 0.715 553 K HN 0.306 nan 8.250 nan 0.000 0.457 554 A N 0.744 123.642 122.820 0.130 0.000 1.849 554 A HA -0.193 4.127 4.320 0.000 0.000 0.217 554 A C 2.410 180.029 177.584 0.057 0.000 1.202 554 A CA 2.929 55.025 52.037 0.098 0.000 0.629 554 A CB -1.050 17.948 19.000 -0.003 0.000 0.834 554 A HN 0.424 nan 8.150 nan 0.000 0.447 555 A N -0.601 122.240 122.820 0.035 0.000 1.892 555 A HA -0.250 4.071 4.320 0.000 0.000 0.218 555 A C 2.175 179.781 177.584 0.036 0.000 1.188 555 A CA 2.273 54.333 52.037 0.039 0.000 0.631 555 A CB -0.564 18.470 19.000 0.057 0.000 0.822 555 A HN 0.462 nan 8.150 nan 0.000 0.447 556 K N -0.057 120.365 120.400 0.036 0.000 2.160 556 K HA -0.177 4.144 4.320 0.000 0.000 0.206 556 K C 2.103 178.714 176.600 0.017 0.000 1.047 556 K CA 1.446 57.747 56.287 0.023 0.000 0.930 556 K CB -0.448 32.062 32.500 0.016 0.000 0.720 556 K HN 0.431 nan 8.250 nan 0.000 0.450 557 A N 1.903 124.737 122.820 0.024 0.000 1.835 557 A HA -0.150 4.170 4.320 0.000 0.000 0.215 557 A C 1.985 179.580 177.584 0.018 0.000 1.199 557 A CA 1.542 53.591 52.037 0.020 0.000 0.615 557 A CB -0.578 18.444 19.000 0.036 0.000 0.838 557 A HN 0.289 nan 8.150 nan 0.000 0.444 558 I N 0.314 120.897 120.570 0.022 0.000 2.479 558 I HA -0.219 3.951 4.170 0.000 0.000 0.258 558 I C 2.234 178.359 176.117 0.012 0.000 1.165 558 I CA 1.339 62.649 61.300 0.016 0.000 1.422 558 I CB -1.719 36.291 38.000 0.017 0.000 1.087 558 I HN 0.157 nan 8.210 nan 0.000 0.441 559 V N 0.567 120.488 119.914 0.013 0.000 2.436 559 V HA 0.049 4.169 4.120 0.000 0.000 0.240 559 V C 2.469 178.567 176.094 0.006 0.000 1.040 559 V CA 1.271 63.577 62.300 0.010 0.000 1.052 559 V CB -0.878 30.951 31.823 0.011 0.000 0.707 559 V HN 0.415 nan 8.190 nan 0.000 0.469 560 A N 0.582 123.405 122.820 0.005 0.000 2.010 560 A HA -0.148 4.172 4.320 0.000 0.000 0.204 560 A C 1.965 179.549 177.584 0.001 0.000 1.364 560 A CA 1.438 53.476 52.037 0.001 0.000 0.622 560 A CB -0.984 18.015 19.000 -0.002 0.000 0.983 560 A HN 0.473 nan 8.150 nan 0.000 0.491 561 E N -1.072 119.128 120.200 -0.000 0.000 2.236 561 E HA -0.249 4.102 4.350 0.000 0.000 0.205 561 E C 0.740 177.341 176.600 0.002 0.000 1.028 561 E CA 1.634 58.034 56.400 -0.000 0.000 0.827 561 E CB -0.233 29.467 29.700 -0.000 0.000 0.735 561 E HN 0.681 nan 8.360 nan 0.000 0.470 562 E N -1.747 118.456 120.200 0.005 0.000 4.067 562 E HA -0.300 4.050 4.350 0.000 0.000 0.346 562 E C -0.371 176.232 176.600 0.005 0.000 0.613 562 E CA 0.875 57.277 56.400 0.005 0.000 1.252 562 E CB -1.232 28.470 29.700 0.002 0.000 1.731 562 E HN 0.443 nan 8.360 nan 0.000 0.406 563 R N 1.820 122.324 120.500 0.006 0.000 2.560 563 R HA -0.092 4.248 4.340 0.000 0.000 0.296 563 R C 0.648 176.952 176.300 0.007 0.000 0.873 563 R CA 0.980 57.084 56.100 0.007 0.000 1.140 563 R CB 0.093 30.400 30.300 0.010 0.000 0.875 563 R HN 0.107 nan 8.270 nan 0.000 0.419 564 K N 1.951 122.353 120.400 0.003 0.000 2.555 564 K HA -0.062 4.258 4.320 0.000 0.000 0.193 564 K C 0.330 176.930 176.600 -0.000 0.000 1.032 564 K CA 0.495 56.783 56.287 0.001 0.000 1.004 564 K CB 0.215 32.715 32.500 -0.001 0.000 0.804 564 K HN 0.557 nan 8.250 nan 0.000 0.496 565 R N 0.632 121.133 120.500 0.002 0.000 2.698 565 R HA 0.365 4.705 4.340 0.000 0.000 0.275 565 R C -1.721 174.585 176.300 0.009 0.000 1.001 565 R CA -0.527 55.573 56.100 -0.001 0.000 0.896 565 R CB 1.269 31.566 30.300 -0.005 0.000 1.218 565 R HN 0.013 nan 8.270 nan 0.000 0.462 566 I N 2.572 123.144 120.570 0.003 0.000 2.500 566 I HA 0.194 4.364 4.170 0.000 0.000 0.286 566 I C -0.788 175.316 176.117 -0.020 0.000 1.063 566 I CA -0.539 60.774 61.300 0.023 0.000 1.062 566 I CB 2.675 40.702 38.000 0.044 0.000 1.223 566 I HN 0.534 nan 8.210 nan 0.000 0.435 567 T N 5.738 120.289 114.554 -0.005 0.000 2.893 567 T HA 0.207 4.557 4.350 0.000 0.000 0.324 567 T C -0.349 174.318 174.700 -0.056 0.000 1.082 567 T CA -0.257 61.816 62.100 -0.044 0.000 0.983 567 T CB 1.239 70.092 68.868 -0.025 0.000 1.005 567 T HN 0.343 nan 8.240 nan 0.000 0.475 568 V N 4.375 124.183 119.914 -0.176 0.000 2.530 568 V HA 0.678 4.798 4.120 0.000 0.000 0.282 568 V C 0.145 176.162 176.094 -0.128 0.000 1.048 568 V CA 0.478 62.637 62.300 -0.236 0.000 0.997 568 V CB 1.263 32.721 31.823 -0.608 0.000 0.987 568 V HN 0.810 nan 8.190 nan 0.000 0.477 569 T N 3.269 117.793 114.554 -0.049 0.000 2.888 569 T HA 0.377 4.727 4.350 0.000 0.000 0.288 569 T C 0.941 175.625 174.700 -0.026 0.000 1.063 569 T CA 0.104 62.183 62.100 -0.035 0.000 1.010 569 T CB 1.726 70.589 68.868 -0.010 0.000 1.214 569 T HN 0.894 nan 8.240 nan 0.000 0.533 570 E N 0.675 120.860 120.200 -0.024 0.000 2.401 570 E HA -0.090 4.261 4.350 0.000 0.000 0.199 570 E C 1.022 177.615 176.600 -0.011 0.000 1.023 570 E CA 0.772 57.159 56.400 -0.021 0.000 0.859 570 E CB 0.123 29.812 29.700 -0.018 0.000 0.780 570 E HN 0.229 nan 8.360 nan 0.000 0.523 571 K N 0.813 121.214 120.400 0.002 0.000 2.287 571 K HA 0.118 4.439 4.320 0.000 0.000 0.199 571 K C 1.452 178.073 176.600 0.034 0.000 1.061 571 K CA 0.553 56.845 56.287 0.010 0.000 0.976 571 K CB -0.299 32.205 32.500 0.007 0.000 0.898 571 K HN 0.127 nan 8.250 nan 0.000 0.492 572 N N 1.562 120.300 118.700 0.062 0.000 2.223 572 N HA -0.148 4.592 4.740 0.000 0.000 0.185 572 N C 1.577 177.200 175.510 0.189 0.000 1.016 572 N CA 0.400 53.536 53.050 0.142 0.000 0.863 572 N CB -0.119 38.514 38.487 0.242 0.000 0.983 572 N HN -0.084 nan 8.380 nan 0.000 0.429 573 L N 1.742 123.030 121.223 0.108 0.000 2.064 573 L HA -0.308 4.033 4.340 0.000 0.000 0.216 573 L C 1.888 178.836 176.870 0.130 0.000 1.077 573 L CA 1.793 56.681 54.840 0.079 0.000 0.766 573 L CB -0.609 41.425 42.059 -0.041 0.000 0.890 573 L HN 0.291 nan 8.230 nan 0.000 0.435 574 Q N -1.221 118.641 119.800 0.104 0.000 2.226 574 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 574 Q C 0.805 176.831 176.000 0.043 0.000 0.975 574 Q CA 1.341 57.200 55.803 0.094 0.000 0.866 574 Q CB -0.265 28.507 28.738 0.057 0.000 0.915 574 Q HN 0.530 nan 8.270 nan 0.000 0.440 575 D N -0.880 119.521 120.400 0.002 0.000 2.344 575 D HA 0.050 4.690 4.640 0.000 0.000 0.242 575 D C 0.138 176.155 176.300 -0.472 0.000 1.159 575 D CA 0.505 54.383 54.000 -0.204 0.000 0.859 575 D CB 0.079 40.717 40.800 -0.269 0.000 0.925 575 D HN 0.220 nan 8.370 nan 0.000 0.510 576 F N -0.837 119.091 119.950 -0.036 0.000 2.244 576 F HA 0.203 4.730 4.527 0.000 0.000 0.272 576 F C 1.657 177.431 175.800 -0.043 0.000 0.882 576 F CA -0.274 57.696 58.000 -0.051 0.000 1.101 576 F CB 0.333 39.285 39.000 -0.080 0.000 1.097 576 F HN -0.149 nan 8.300 nan 0.000 0.762 577 I N -1.498 119.160 120.570 0.147 0.000 4.025 577 I HA 0.729 4.900 4.170 0.000 0.000 0.336 577 I C 0.722 176.951 176.117 0.186 0.000 1.390 577 I CA 0.338 61.694 61.300 0.093 0.000 1.099 577 I CB 0.058 38.014 38.000 -0.072 0.000 1.049 577 I HN 0.251 nan 8.210 nan 0.000 0.394 578 G N 2.573 111.466 108.800 0.155 0.000 2.548 578 G HA2 -0.177 3.783 3.960 0.000 0.000 0.208 578 G HA3 -0.177 3.783 3.960 0.000 0.000 0.208 578 G C -0.712 174.291 174.900 0.172 0.000 1.308 578 G CA -0.276 44.903 45.100 0.131 0.000 0.924 578 G HN 0.532 nan 8.290 nan 0.000 0.540 579 K N 0.596 121.037 120.400 0.069 0.000 2.127 579 K HA 0.790 5.110 4.320 0.000 0.000 0.240 579 K C 0.758 177.262 176.600 -0.159 0.000 1.024 579 K CA -0.897 55.392 56.287 0.003 0.000 0.918 579 K CB 0.394 32.870 32.500 -0.041 0.000 1.108 579 K HN 0.588 nan 8.250 nan 0.000 0.485 580 R N 0.478 120.833 120.500 -0.242 0.000 2.756 580 R HA 0.044 4.384 4.340 0.000 0.000 0.264 580 R C 0.662 176.661 176.300 -0.501 0.000 1.026 580 R CA 0.333 56.132 56.100 -0.502 0.000 1.121 580 R CB -0.128 30.038 30.300 -0.224 0.000 0.999 580 R HN 0.777 nan 8.270 nan 0.000 0.449 581 I N 0.194 120.366 120.570 -0.662 0.000 3.971 581 I HA 0.113 4.283 4.170 0.000 0.000 0.303 581 I C -0.164 175.518 176.117 -0.725 0.000 1.233 581 I CA 0.327 61.206 61.300 -0.703 0.000 1.346 581 I CB 0.449 37.905 38.000 -0.906 0.000 1.273 581 I HN 0.256 nan 8.210 nan 0.000 0.448 582 F N 0.520 120.428 119.950 -0.070 0.000 2.561 582 F HA 0.491 5.018 4.527 0.000 0.000 0.321 582 F C 0.439 176.262 175.800 0.038 0.000 1.065 582 F CA -0.943 57.049 58.000 -0.014 0.000 0.934 582 F CB 0.739 39.730 39.000 -0.014 0.000 1.215 582 F HN -0.330 nan 8.300 nan 0.000 0.471 583 R N 1.219 121.847 120.500 0.213 0.000 2.449 583 R HA 0.191 4.531 4.340 0.000 0.000 0.296 583 R C -1.539 174.825 176.300 0.105 0.000 1.047 583 R CA -0.034 56.156 56.100 0.150 0.000 1.018 583 R CB 0.359 30.706 30.300 0.080 0.000 0.962 583 R HN 0.663 nan 8.270 nan 0.000 0.428 584 Y N 1.765 122.020 120.300 -0.074 0.000 2.442 584 Y HA 0.416 4.967 4.550 0.000 0.000 0.344 584 Y C 0.208 176.041 175.900 -0.112 0.000 0.976 584 Y CA 0.390 58.343 58.100 -0.246 0.000 1.040 584 Y CB 1.835 39.875 38.460 -0.700 0.000 1.228 584 Y HN 0.904 nan 8.280 nan 0.000 0.451 585 G N 4.102 112.370 108.800 -0.887 0.000 2.846 585 G HA2 -0.239 3.721 3.960 0.000 0.000 0.660 585 G HA3 -0.239 3.721 3.960 0.000 0.000 0.660 585 G C -0.561 174.220 174.900 -0.199 0.000 1.464 585 G CA -0.463 44.340 45.100 -0.494 0.000 0.891 585 G HN 0.688 nan 8.290 nan 0.000 0.552 586 Q N 0.286 120.008 119.800 -0.129 0.000 2.259 586 Q HA 0.566 4.906 4.340 0.000 0.000 0.228 586 Q C 1.943 177.932 176.000 -0.018 0.000 0.909 586 Q CA 1.264 57.026 55.803 -0.068 0.000 0.948 586 Q CB -0.072 28.629 28.738 -0.061 0.000 1.041 586 Q HN 1.002 nan 8.270 nan 0.000 0.445 587 A N 0.466 123.294 122.820 0.013 0.000 1.843 587 A HA -0.048 4.272 4.320 0.000 0.000 0.213 587 A C 0.970 178.575 177.584 0.035 0.000 1.239 587 A CA 0.579 52.641 52.037 0.042 0.000 0.606 587 A CB -0.011 19.043 19.000 0.091 0.000 0.903 587 A HN 0.350 nan 8.150 nan 0.000 0.455 588 E N 0.891 121.118 120.200 0.045 0.000 2.303 588 E HA 0.235 4.585 4.350 0.000 0.000 0.211 588 E C -0.860 175.752 176.600 0.020 0.000 1.223 588 E CA 0.223 56.644 56.400 0.034 0.000 1.344 588 E CB -0.134 29.593 29.700 0.045 0.000 1.299 588 E HN 0.539 nan 8.360 nan 0.000 0.441 589 T N -1.819 112.741 114.554 0.010 0.000 2.923 589 T HA 0.530 4.881 4.350 0.000 0.000 0.311 589 T C -0.518 174.179 174.700 -0.004 0.000 1.183 589 T CA -1.170 60.931 62.100 0.001 0.000 1.020 589 T CB 1.923 70.787 68.868 -0.006 0.000 1.165 589 T HN -0.191 nan 8.240 nan 0.000 0.482 590 E N 0.968 121.166 120.200 -0.004 0.000 2.227 590 E HA 0.526 4.876 4.350 0.000 0.000 0.268 590 E C -0.940 175.655 176.600 -0.008 0.000 0.907 590 E CA -0.761 55.636 56.400 -0.006 0.000 0.786 590 E CB 0.984 30.682 29.700 -0.003 0.000 1.191 590 E HN 0.663 nan 8.360 nan 0.000 0.411 591 D N 1.397 121.792 120.400 -0.009 0.000 2.443 591 D HA 0.108 4.748 4.640 0.000 0.000 0.234 591 D C -0.048 176.247 176.300 -0.007 0.000 1.172 591 D CA 0.710 54.704 54.000 -0.010 0.000 0.878 591 D CB 0.521 41.315 40.800 -0.010 0.000 1.204 591 D HN 0.161 nan 8.370 nan 0.000 0.453 592 Q N -0.078 119.718 119.800 -0.006 0.000 2.873 592 Q HA 0.698 5.039 4.340 0.000 0.000 0.297 592 Q C -1.495 174.502 176.000 -0.004 0.000 1.064 592 Q CA -0.928 54.872 55.803 -0.004 0.000 0.816 592 Q CB 2.048 30.785 28.738 -0.001 0.000 1.481 592 Q HN 0.324 nan 8.270 nan 0.000 0.488 593 V N 0.296 120.209 119.914 -0.003 0.000 2.628 593 V HA 0.611 4.731 4.120 0.000 0.000 0.306 593 V C 0.509 176.602 176.094 -0.002 0.000 1.045 593 V CA -0.320 61.977 62.300 -0.005 0.000 0.905 593 V CB 1.207 33.024 31.823 -0.009 0.000 0.997 593 V HN 0.959 nan 8.190 nan 0.000 0.436 594 G N 2.966 111.764 108.800 -0.003 0.000 2.379 594 G HA2 -0.164 3.796 3.960 0.000 0.000 0.297 594 G HA3 -0.164 3.796 3.960 0.000 0.000 0.297 594 G C -0.132 174.775 174.900 0.013 0.000 1.004 594 G CA 0.692 45.794 45.100 0.003 0.000 0.921 594 G HN 1.037 nan 8.290 nan 0.000 0.511 595 V N -0.320 119.600 119.914 0.009 0.000 2.555 595 V HA 0.425 4.545 4.120 0.000 0.000 0.283 595 V C 0.119 176.215 176.094 0.004 0.000 1.020 595 V CA -0.742 61.565 62.300 0.012 0.000 0.883 595 V CB 1.854 33.685 31.823 0.013 0.000 1.030 595 V HN 0.336 nan 8.190 nan 0.000 0.448 596 V N 2.736 122.651 119.914 0.002 0.000 2.732 596 V HA 0.597 4.717 4.120 0.000 0.000 0.310 596 V C 0.396 176.483 176.094 -0.011 0.000 1.053 596 V CA -0.560 61.737 62.300 -0.004 0.000 0.957 596 V CB 2.225 34.046 31.823 -0.002 0.000 1.018 596 V HN 0.797 nan 8.190 nan 0.000 0.452 597 T N 2.412 116.956 114.554 -0.016 0.000 2.929 597 T HA 0.505 4.855 4.350 0.000 0.000 0.331 597 T C 0.352 175.038 174.700 -0.022 0.000 1.120 597 T CA -0.275 61.811 62.100 -0.024 0.000 0.973 597 T CB 0.720 69.570 68.868 -0.031 0.000 1.036 597 T HN 1.000 nan 8.240 nan 0.000 0.502 598 G N 3.250 112.037 108.800 -0.021 0.000 2.356 598 G HA2 0.535 4.495 3.960 0.000 0.000 0.298 598 G HA3 0.535 4.495 3.960 0.000 0.000 0.298 598 G C -0.377 174.516 174.900 -0.012 0.000 1.145 598 G CA -0.725 44.366 45.100 -0.014 0.000 0.850 598 G HN 0.520 nan 8.290 nan 0.000 0.487 599 L N 1.526 122.748 121.223 -0.001 0.000 2.319 599 L HA 0.587 4.927 4.340 0.000 0.000 0.280 599 L C 0.689 177.572 176.870 0.023 0.000 1.099 599 L CA -0.651 54.193 54.840 0.007 0.000 0.828 599 L CB 0.181 42.251 42.059 0.019 0.000 1.150 599 L HN 0.617 nan 8.230 nan 0.000 0.442 600 A N 3.657 126.490 122.820 0.021 0.000 2.384 600 A HA 0.550 4.870 4.320 0.000 0.000 0.312 600 A C -1.356 176.273 177.584 0.076 0.000 1.113 600 A CA -0.521 51.546 52.037 0.049 0.000 0.779 600 A CB 1.094 20.109 19.000 0.025 0.000 1.307 600 A HN 0.551 nan 8.150 nan 0.000 0.436 601 Y N 2.003 122.295 120.300 -0.014 0.000 2.751 601 Y HA 0.403 4.954 4.550 0.000 0.000 0.333 601 Y C 0.323 176.215 175.900 -0.014 0.000 1.122 601 Y CA -0.034 58.059 58.100 -0.013 0.000 1.367 601 Y CB 0.121 38.574 38.460 -0.012 0.000 1.242 601 Y HN 0.620 nan 8.280 nan 0.000 0.505 602 T N 2.524 117.017 114.554 -0.102 0.000 2.913 602 T HA -0.006 4.344 4.350 0.000 0.000 0.297 602 T C 1.593 176.215 174.700 -0.129 0.000 1.029 602 T CA 0.446 62.507 62.100 -0.064 0.000 1.104 602 T CB 1.184 70.005 68.868 -0.079 0.000 0.964 602 T HN 0.755 nan 8.240 nan 0.000 0.532 603 T N -0.656 113.895 114.554 -0.005 0.000 2.882 603 T HA -0.160 4.190 4.350 0.000 0.000 0.268 603 T C 1.229 175.888 174.700 -0.069 0.000 1.104 603 T CA 1.597 63.700 62.100 0.005 0.000 1.118 603 T CB -0.562 68.325 68.868 0.030 0.000 0.831 603 T HN 0.593 nan 8.240 nan 0.000 0.529 604 V N -2.805 117.045 119.914 -0.108 0.000 2.988 604 V HA 0.788 4.908 4.120 0.000 0.000 0.356 604 V C 0.637 176.638 176.094 -0.155 0.000 1.380 604 V CA -0.059 62.178 62.300 -0.105 0.000 1.184 604 V CB -0.527 31.259 31.823 -0.060 0.000 1.204 604 V HN 0.952 nan 8.190 nan 0.000 0.530 605 G N -0.282 108.359 108.800 -0.266 0.000 2.331 605 G HA2 0.334 4.294 3.960 0.000 0.000 0.479 605 G HA3 0.334 4.294 3.960 0.000 0.000 0.479 605 G C 0.071 174.791 174.900 -0.301 0.000 1.262 605 G CA -0.202 44.723 45.100 -0.291 0.000 1.029 605 G HN 1.399 nan 8.290 nan 0.000 0.487 606 G N -0.289 108.389 108.800 -0.203 0.000 2.442 606 G HA2 0.509 4.470 3.960 0.000 0.000 0.249 606 G HA3 0.509 4.470 3.960 0.000 0.000 0.249 606 G C -0.578 174.262 174.900 -0.099 0.000 1.263 606 G CA 1.087 46.111 45.100 -0.127 0.000 0.846 606 G HN 0.735 nan 8.290 nan 0.000 0.555 607 D N -0.931 119.425 120.400 -0.073 0.000 2.592 607 D HA 0.604 5.245 4.640 0.000 0.000 0.263 607 D C -0.309 175.962 176.300 -0.047 0.000 1.132 607 D CA -0.444 53.517 54.000 -0.065 0.000 0.996 607 D CB 1.847 42.609 40.800 -0.063 0.000 1.442 607 D HN 0.308 nan 8.370 nan 0.000 0.486 608 T N 0.379 114.903 114.554 -0.050 0.000 3.401 608 T HA 0.466 4.816 4.350 0.000 0.000 0.341 608 T C 0.057 174.733 174.700 -0.040 0.000 1.674 608 T CA -0.609 61.464 62.100 -0.045 0.000 1.600 608 T CB -0.514 68.321 68.868 -0.055 0.000 0.974 608 T HN 0.162 nan 8.240 nan 0.000 0.672 609 L N 1.541 122.741 121.223 -0.038 0.000 2.326 609 L HA 0.531 4.871 4.340 0.000 0.000 0.278 609 L C 0.308 177.148 176.870 -0.050 0.000 1.092 609 L CA -0.681 54.130 54.840 -0.047 0.000 0.810 609 L CB 0.888 42.914 42.059 -0.056 0.000 1.153 609 L HN 0.398 nan 8.230 nan 0.000 0.439 610 S N 3.930 119.599 115.700 -0.053 0.000 2.442 610 S HA 0.562 5.032 4.470 0.000 0.000 0.297 610 S C -0.083 174.481 174.600 -0.059 0.000 1.131 610 S CA -0.566 57.610 58.200 -0.040 0.000 1.092 610 S CB 1.083 64.273 63.200 -0.015 0.000 0.998 610 S HN 0.342 nan 8.310 nan 0.000 0.478 611 I N 3.014 123.560 120.570 -0.041 0.000 2.440 611 I HA 0.331 4.501 4.170 0.000 0.000 0.294 611 I C 0.387 176.516 176.117 0.020 0.000 0.995 611 I CA -0.268 61.013 61.300 -0.032 0.000 1.306 611 I CB 0.988 38.978 38.000 -0.017 0.000 1.407 611 I HN 0.580 nan 8.210 nan 0.000 0.501 612 E N 4.736 124.977 120.200 0.067 0.000 2.312 612 E HA 0.704 5.054 4.350 0.000 0.000 0.267 612 E C -1.500 175.159 176.600 0.098 0.000 0.894 612 E CA -0.855 55.596 56.400 0.086 0.000 0.773 612 E CB 3.097 32.866 29.700 0.115 0.000 1.241 612 E HN 0.233 nan 8.360 nan 0.000 0.432 613 V N 0.767 120.725 119.914 0.074 0.000 2.760 613 V HA 0.524 4.644 4.120 0.000 0.000 0.309 613 V C -0.653 175.479 176.094 0.062 0.000 1.077 613 V CA -0.784 61.565 62.300 0.081 0.000 0.910 613 V CB 1.872 33.736 31.823 0.069 0.000 1.008 613 V HN 0.614 nan 8.190 nan 0.000 0.424 614 S N 3.589 119.346 115.700 0.096 0.000 2.542 614 S HA 0.818 5.288 4.470 0.000 0.000 0.293 614 S C -1.177 173.464 174.600 0.068 0.000 1.089 614 S CA -0.568 57.672 58.200 0.068 0.000 0.961 614 S CB 1.330 64.567 63.200 0.062 0.000 1.062 614 S HN 0.632 nan 8.310 nan 0.000 0.483 615 L N 3.437 124.642 121.223 -0.030 0.000 2.294 615 L HA 0.564 4.904 4.340 0.000 0.000 0.283 615 L C -0.168 176.639 176.870 -0.104 0.000 1.015 615 L CA -0.425 54.322 54.840 -0.155 0.000 0.831 615 L CB 1.635 43.455 42.059 -0.398 0.000 1.217 615 L HN 0.599 nan 8.230 nan 0.000 0.420 616 S N 4.724 120.425 115.700 0.003 0.000 2.521 616 S HA 0.648 5.119 4.470 0.000 0.000 0.295 616 S C -2.585 172.092 174.600 0.128 0.000 1.098 616 S CA -1.514 56.729 58.200 0.072 0.000 0.999 616 S CB 1.916 65.211 63.200 0.158 0.000 1.034 616 S HN 0.192 nan 8.310 nan 0.000 0.483 617 P HA 0.367 nan 4.420 nan 0.000 0.267 617 P C 0.609 178.015 177.300 0.176 0.000 1.195 617 P CA 0.797 64.043 63.100 0.244 0.000 0.773 617 P CB 0.332 32.133 31.700 0.168 0.000 0.837 618 G N 0.525 109.422 108.800 0.161 0.000 2.480 618 G HA2 0.054 4.015 3.960 0.000 0.000 0.109 618 G HA3 0.054 4.015 3.960 0.000 0.000 0.109 618 G C -1.332 173.620 174.900 0.086 0.000 1.172 618 G CA -0.473 44.690 45.100 0.104 0.000 1.091 618 G HN 0.571 nan 8.290 nan 0.000 0.464 619 K N -0.211 120.233 120.400 0.074 0.000 2.295 619 K HA 0.559 4.879 4.320 0.000 0.000 0.239 619 K C 1.443 178.094 176.600 0.085 0.000 0.991 619 K CA -0.115 56.208 56.287 0.060 0.000 0.845 619 K CB 1.726 34.247 32.500 0.036 0.000 1.197 619 K HN 0.658 nan 8.250 nan 0.000 0.441 620 G N 1.142 110.001 108.800 0.098 0.000 2.516 620 G HA2 -0.224 3.737 3.960 0.000 0.000 0.221 620 G HA3 -0.224 3.737 3.960 0.000 0.000 0.221 620 G C 0.552 175.484 174.900 0.053 0.000 1.107 620 G CA 0.783 45.981 45.100 0.164 0.000 0.747 620 G HN 0.451 nan 8.290 nan 0.000 0.567 621 K N 0.418 120.812 120.400 -0.009 0.000 2.518 621 K HA 0.212 4.532 4.320 0.000 0.000 0.276 621 K C 0.052 176.567 176.600 -0.142 0.000 0.974 621 K CA 0.069 56.303 56.287 -0.088 0.000 0.986 621 K CB 0.163 32.630 32.500 -0.054 0.000 0.901 621 K HN 0.271 nan 8.250 nan 0.000 0.497 622 L N 3.658 124.749 121.223 -0.220 0.000 2.404 622 L HA 0.592 4.933 4.340 0.000 0.000 0.272 622 L C -1.003 175.767 176.870 -0.167 0.000 0.980 622 L CA -0.903 53.801 54.840 -0.227 0.000 0.836 622 L CB 1.409 43.276 42.059 -0.320 0.000 1.238 622 L HN 0.673 nan 8.230 nan 0.000 0.408 623 I N 5.255 125.728 120.570 -0.161 0.000 2.377 623 I HA 0.510 4.681 4.170 0.000 0.000 0.293 623 I C -1.081 175.053 176.117 0.029 0.000 0.987 623 I CA -0.911 60.360 61.300 -0.049 0.000 1.185 623 I CB 1.616 39.621 38.000 0.010 0.000 1.341 623 I HN 0.724 nan 8.210 nan 0.000 0.455 624 L N 5.488 126.739 121.223 0.047 0.000 2.330 624 L HA 0.776 5.116 4.340 0.000 0.000 0.271 624 L C 0.257 177.186 176.870 0.097 0.000 1.013 624 L CA -0.432 54.460 54.840 0.086 0.000 0.816 624 L CB 1.052 43.148 42.059 0.061 0.000 1.287 624 L HN 0.624 nan 8.230 nan 0.000 0.435 625 T N -2.074 112.558 114.554 0.129 0.000 2.844 625 T HA 0.910 5.260 4.350 0.000 0.000 0.274 625 T C 0.533 175.349 174.700 0.194 0.000 0.991 625 T CA -0.047 62.123 62.100 0.116 0.000 0.983 625 T CB 1.070 69.958 68.868 0.033 0.000 1.310 625 T HN 1.907 nan 8.240 nan 0.000 0.596 626 G N 1.260 110.173 108.800 0.188 0.000 2.512 626 G HA2 -0.192 3.769 3.960 0.000 0.000 0.254 626 G HA3 -0.192 3.769 3.960 0.000 0.000 0.254 626 G C -0.338 174.626 174.900 0.106 0.000 1.199 626 G CA 0.101 45.330 45.100 0.215 0.000 0.941 626 G HN 1.388 nan 8.290 nan 0.000 0.569 627 K N 1.396 121.841 120.400 0.075 0.000 2.491 627 K HA 0.353 4.673 4.320 0.000 0.000 0.279 627 K C 1.664 178.290 176.600 0.043 0.000 1.026 627 K CA 0.301 56.616 56.287 0.046 0.000 1.070 627 K CB 0.475 32.992 32.500 0.029 0.000 0.887 627 K HN 0.539 nan 8.250 nan 0.000 0.481 628 L N 2.784 124.029 121.223 0.035 0.000 2.089 628 L HA -0.187 4.153 4.340 0.000 0.000 0.213 628 L C 1.226 178.111 176.870 0.024 0.000 1.079 628 L CA 1.232 56.090 54.840 0.029 0.000 0.758 628 L CB -1.556 40.517 42.059 0.022 0.000 0.891 628 L HN 1.172 nan 8.230 nan 0.000 0.433 629 G N 0.902 109.715 108.800 0.021 0.000 2.344 629 G HA2 -0.298 3.662 3.960 0.000 0.000 0.204 629 G HA3 -0.298 3.662 3.960 0.000 0.000 0.204 629 G C 0.191 175.098 174.900 0.012 0.000 0.347 629 G CA 0.707 45.817 45.100 0.017 0.000 1.000 629 G HN 0.385 nan 8.290 nan 0.000 0.408 630 D N 0.812 121.217 120.400 0.009 0.000 2.305 630 D HA 0.046 4.686 4.640 0.000 0.000 0.206 630 D C 2.511 178.813 176.300 0.004 0.000 0.974 630 D CA 0.827 54.830 54.000 0.005 0.000 0.871 630 D CB 0.295 41.098 40.800 0.004 0.000 0.947 630 D HN 0.311 nan 8.370 nan 0.000 0.516 631 V N 0.645 120.562 119.914 0.006 0.000 2.427 631 V HA -0.189 3.931 4.120 0.000 0.000 0.248 631 V C 2.380 178.478 176.094 0.007 0.000 1.051 631 V CA 1.016 63.318 62.300 0.005 0.000 1.048 631 V CB -0.320 31.506 31.823 0.004 0.000 0.666 631 V HN 0.297 nan 8.190 nan 0.000 0.456 632 M N -0.444 119.161 119.600 0.009 0.000 2.098 632 M HA -0.105 4.376 4.480 0.000 0.000 0.262 632 M C 2.332 178.639 176.300 0.012 0.000 1.072 632 M CA 1.616 56.923 55.300 0.012 0.000 1.133 632 M CB -1.192 31.417 32.600 0.015 0.000 1.344 632 M HN 0.247 nan 8.290 nan 0.000 0.414 633 R N 0.527 121.031 120.500 0.006 0.000 2.113 633 R HA -0.245 4.095 4.340 0.000 0.000 0.244 633 R C 2.076 178.377 176.300 0.001 0.000 1.142 633 R CA 2.327 58.424 56.100 -0.005 0.000 0.953 633 R CB -0.308 29.984 30.300 -0.014 0.000 0.860 633 R HN 0.460 nan 8.270 nan 0.000 0.438 634 E N -0.344 119.860 120.200 0.006 0.000 2.048 634 E HA -0.253 4.097 4.350 0.000 0.000 0.202 634 E C 1.918 178.535 176.600 0.027 0.000 1.021 634 E CA 2.085 58.493 56.400 0.014 0.000 0.825 634 E CB -0.231 29.476 29.700 0.011 0.000 0.756 634 E HN 0.254 nan 8.360 nan 0.000 0.454 635 S N -0.563 115.153 115.700 0.026 0.000 2.343 635 S HA -0.188 4.282 4.470 0.000 0.000 0.219 635 S C 1.896 176.530 174.600 0.056 0.000 1.033 635 S CA 1.189 59.410 58.200 0.035 0.000 1.014 635 S CB -0.534 62.679 63.200 0.022 0.000 0.915 635 S HN 0.515 nan 8.310 nan 0.000 0.435 636 A N 1.038 123.887 122.820 0.049 0.000 1.863 636 A HA -0.246 4.074 4.320 0.000 0.000 0.218 636 A C 1.815 179.468 177.584 0.114 0.000 1.233 636 A CA 1.953 54.032 52.037 0.070 0.000 0.655 636 A CB -1.025 17.997 19.000 0.035 0.000 0.839 636 A HN 0.645 nan 8.150 nan 0.000 0.454 637 Q N -0.518 119.316 119.800 0.057 0.000 2.294 637 Q HA 0.262 4.602 4.340 0.000 0.000 0.207 637 Q C 0.792 176.895 176.000 0.173 0.000 0.887 637 Q CA 0.364 56.213 55.803 0.076 0.000 0.987 637 Q CB -0.332 28.379 28.738 -0.045 0.000 1.101 637 Q HN 0.638 nan 8.270 nan 0.000 0.447 638 A N -1.173 121.762 122.820 0.192 0.000 1.780 638 A HA 0.336 4.656 4.320 0.000 0.000 0.208 638 A C 1.786 179.492 177.584 0.202 0.000 1.761 638 A CA 0.554 52.693 52.037 0.171 0.000 1.183 638 A CB -0.561 18.502 19.000 0.105 0.000 1.162 638 A HN 0.417 nan 8.150 nan 0.000 0.472 639 A N -0.565 122.361 122.820 0.176 0.000 1.972 639 A HA 0.009 4.329 4.320 0.000 0.000 0.219 639 A C 1.927 179.669 177.584 0.264 0.000 1.169 639 A CA 1.704 53.842 52.037 0.169 0.000 0.635 639 A CB -0.745 18.322 19.000 0.111 0.000 0.810 639 A HN 0.749 nan 8.150 nan 0.000 0.446 640 F N 1.392 121.424 119.950 0.137 0.000 2.051 640 F HA -0.147 4.380 4.527 0.000 0.000 0.296 640 F C 2.388 178.279 175.800 0.153 0.000 1.122 640 F CA 2.119 60.214 58.000 0.159 0.000 1.201 640 F CB -0.386 38.682 39.000 0.113 0.000 0.978 640 F HN 0.167 nan 8.300 nan 0.000 0.472 641 S N -0.697 115.203 115.700 0.333 0.000 2.584 641 S HA -0.174 4.297 4.470 0.000 0.000 0.240 641 S C 1.321 175.971 174.600 0.083 0.000 0.975 641 S CA 0.857 59.152 58.200 0.159 0.000 0.949 641 S CB -0.821 62.488 63.200 0.181 0.000 0.761 641 S HN 0.636 nan 8.310 nan 0.000 0.536 642 Y N 1.925 122.236 120.300 0.018 0.000 2.186 642 Y HA -0.030 4.520 4.550 0.000 0.000 0.286 642 Y C 2.152 178.047 175.900 -0.009 0.000 1.109 642 Y CA 0.940 59.049 58.100 0.014 0.000 1.099 642 Y CB -0.675 37.807 38.460 0.037 0.000 1.030 642 Y HN 0.010 nan 8.280 nan 0.000 0.495 643 V N 2.016 122.005 119.914 0.125 0.000 2.439 643 V HA -0.372 3.748 4.120 0.000 0.000 0.253 643 V C 2.550 178.620 176.094 -0.040 0.000 1.074 643 V CA 2.023 64.346 62.300 0.038 0.000 1.076 643 V CB -0.822 31.073 31.823 0.121 0.000 0.664 643 V HN 0.387 nan 8.190 nan 0.000 0.461 644 R N 0.862 121.266 120.500 -0.161 0.000 2.134 644 R HA -0.184 4.157 4.340 0.000 0.000 0.248 644 R C 2.445 178.645 176.300 -0.166 0.000 1.143 644 R CA 2.187 58.139 56.100 -0.248 0.000 0.957 644 R CB -0.891 29.217 30.300 -0.320 0.000 0.867 644 R HN 0.793 nan 8.270 nan 0.000 0.441 645 S N 0.720 116.296 115.700 -0.206 0.000 2.272 645 S HA -0.028 4.443 4.470 0.000 0.000 0.161 645 S C 0.331 174.809 174.600 -0.204 0.000 1.293 645 S CA -0.107 57.971 58.200 -0.204 0.000 2.027 645 S CB -0.404 62.649 63.200 -0.245 0.000 0.565 645 S HN -0.005 nan 8.310 nan 0.000 0.364 646 K N 2.578 122.787 120.400 -0.318 0.000 2.075 646 K HA 0.090 4.410 4.320 0.000 0.000 0.246 646 K C 0.570 177.096 176.600 -0.122 0.000 1.293 646 K CA 0.573 56.722 56.287 -0.230 0.000 1.342 646 K CB -1.036 31.276 32.500 -0.313 0.000 0.820 646 K HN 0.495 nan 8.250 nan 0.000 0.436 647 T N 0.988 115.513 114.554 -0.048 0.000 3.587 647 T HA -0.076 4.275 4.350 0.000 0.000 0.221 647 T C 1.480 176.192 174.700 0.020 0.000 0.921 647 T CA 0.319 62.429 62.100 0.017 0.000 1.426 647 T CB -0.099 68.808 68.868 0.065 0.000 1.340 647 T HN 0.697 nan 8.240 nan 0.000 0.423 648 E N 1.893 122.104 120.200 0.018 0.000 2.187 648 E HA -0.262 4.088 4.350 0.000 0.000 0.199 648 E C 1.834 178.439 176.600 0.008 0.000 1.004 648 E CA 1.606 58.014 56.400 0.014 0.000 0.813 648 E CB -0.344 29.361 29.700 0.009 0.000 0.736 648 E HN 0.582 nan 8.360 nan 0.000 0.468 649 E N -0.055 120.147 120.200 0.002 0.000 2.396 649 E HA -0.158 4.192 4.350 0.000 0.000 0.200 649 E C 1.381 177.990 176.600 0.015 0.000 1.023 649 E CA 0.608 57.010 56.400 0.003 0.000 0.857 649 E CB 0.142 29.839 29.700 -0.006 0.000 0.775 649 E HN 0.323 nan 8.360 nan 0.000 0.525 650 L N -1.186 120.048 121.223 0.018 0.000 2.878 650 L HA 0.338 4.678 4.340 0.000 0.000 0.253 650 L C 0.351 177.230 176.870 0.015 0.000 1.135 650 L CA 1.096 55.952 54.840 0.028 0.000 0.943 650 L CB 1.202 43.288 42.059 0.044 0.000 1.307 650 L HN 0.060 nan 8.230 nan 0.000 0.545 651 G N 1.843 110.649 108.800 0.011 0.000 2.799 651 G HA2 -0.083 3.877 3.960 0.000 0.000 0.271 651 G HA3 -0.083 3.877 3.960 0.000 0.000 0.271 651 G C -0.665 174.234 174.900 -0.002 0.000 1.067 651 G CA 0.272 45.376 45.100 0.006 0.000 1.251 651 G HN 0.598 nan 8.290 nan 0.000 0.560 652 I N -0.505 120.068 120.570 0.006 0.000 2.744 652 I HA 0.379 4.549 4.170 0.000 0.000 0.285 652 I C -0.043 176.101 176.117 0.045 0.000 1.530 652 I CA -1.221 60.077 61.300 -0.004 0.000 1.064 652 I CB 1.194 39.150 38.000 -0.073 0.000 1.429 652 I HN 0.575 nan 8.210 nan 0.000 0.425 653 E N 8.001 128.232 120.200 0.053 0.000 2.406 653 E HA 0.091 4.441 4.350 0.000 0.000 0.247 653 E C -2.001 174.677 176.600 0.130 0.000 1.160 653 E CA -1.148 55.290 56.400 0.063 0.000 0.950 653 E CB -0.090 29.626 29.700 0.027 0.000 0.993 653 E HN 0.432 nan 8.360 nan 0.000 0.472 654 P HA -0.188 nan 4.420 nan 0.000 0.222 654 P C 0.395 177.688 177.300 -0.011 0.000 1.142 654 P CA 1.186 64.348 63.100 0.104 0.000 0.788 654 P CB 0.115 31.838 31.700 0.039 0.000 0.767 655 D N -1.596 118.773 120.400 -0.051 0.000 2.663 655 D HA -0.011 4.630 4.640 0.000 0.000 0.243 655 D C 0.921 177.100 176.300 -0.201 0.000 1.218 655 D CA -0.207 53.692 54.000 -0.169 0.000 0.846 655 D CB -0.881 39.839 40.800 -0.133 0.000 1.014 655 D HN 0.170 nan 8.370 nan 0.000 0.476 656 F N -0.503 119.297 119.950 -0.250 0.000 2.298 656 F HA 0.102 4.629 4.527 0.000 0.000 0.282 656 F C 2.035 177.783 175.800 -0.088 0.000 1.045 656 F CA 0.423 58.298 58.000 -0.207 0.000 1.280 656 F CB -0.770 38.228 39.000 -0.003 0.000 1.114 656 F HN 0.056 nan 8.300 nan 0.000 0.546 657 H N -0.423 117.854 119.070 -1.322 0.000 2.557 657 H HA 0.002 4.558 4.556 0.000 0.000 0.287 657 H C 1.555 176.749 175.328 -0.222 0.000 1.043 657 H CA 1.622 57.218 56.048 -0.753 0.000 1.226 657 H CB -0.767 28.477 29.762 -0.862 0.000 1.361 657 H HN 0.649 nan 8.280 nan 0.000 0.592 658 E N 0.020 119.901 120.200 -0.532 0.000 2.251 658 E HA 0.052 4.403 4.350 0.000 0.000 0.194 658 E C 0.432 176.948 176.600 -0.140 0.000 0.964 658 E CA 0.128 56.340 56.400 -0.313 0.000 0.868 658 E CB 0.501 29.957 29.700 -0.406 0.000 0.828 658 E HN 0.173 nan 8.360 nan 0.000 0.481 659 K N 0.036 120.348 120.400 -0.147 0.000 3.165 659 K HA 0.246 4.567 4.320 0.000 0.000 0.206 659 K C -1.367 175.220 176.600 -0.021 0.000 1.123 659 K CA -0.073 56.157 56.287 -0.095 0.000 0.978 659 K CB 0.763 33.167 32.500 -0.161 0.000 0.749 659 K HN 0.116 nan 8.250 nan 0.000 0.454 660 Y N -0.892 119.473 120.300 0.109 0.000 2.655 660 Y HA 0.318 4.868 4.550 0.000 0.000 0.336 660 Y C -0.814 175.168 175.900 0.137 0.000 1.154 660 Y CA -1.219 56.972 58.100 0.152 0.000 1.055 660 Y CB 2.611 41.226 38.460 0.259 0.000 1.295 660 Y HN -0.090 nan 8.280 nan 0.000 0.465 661 D N 2.359 122.917 120.400 0.264 0.000 2.686 661 D HA 0.291 4.932 4.640 0.000 0.000 0.249 661 D C -1.100 175.185 176.300 -0.024 0.000 1.260 661 D CA -0.280 53.773 54.000 0.089 0.000 0.910 661 D CB 1.642 42.458 40.800 0.026 0.000 1.323 661 D HN 0.533 nan 8.370 nan 0.000 0.561 662 I N 0.645 121.201 120.570 -0.022 0.000 2.331 662 I HA 0.466 4.637 4.170 0.000 0.000 0.292 662 I C -0.753 175.257 176.117 -0.178 0.000 0.998 662 I CA -0.374 60.919 61.300 -0.012 0.000 1.267 662 I CB 1.237 39.351 38.000 0.189 0.000 1.386 662 I HN 0.161 nan 8.210 nan 0.000 0.476 663 H N 7.456 126.556 119.070 0.050 0.000 2.476 663 H HA 0.596 5.152 4.556 0.000 0.000 0.328 663 H C -0.562 174.797 175.328 0.053 0.000 1.073 663 H CA -0.445 55.625 56.048 0.038 0.000 1.229 663 H CB 2.306 32.079 29.762 0.017 0.000 1.432 663 H HN 0.594 nan 8.280 nan 0.000 0.477 664 I N 2.509 123.181 120.570 0.170 0.000 2.569 664 I HA 0.121 4.291 4.170 0.000 0.000 0.296 664 I C -0.362 175.870 176.117 0.191 0.000 1.028 664 I CA -0.721 60.667 61.300 0.148 0.000 1.082 664 I CB 2.130 40.192 38.000 0.103 0.000 1.264 664 I HN 0.492 nan 8.210 nan 0.000 0.429 665 H N 5.172 124.273 119.070 0.051 0.000 2.727 665 H HA 0.561 5.117 4.556 0.000 0.000 0.330 665 H C -1.591 173.754 175.328 0.028 0.000 0.986 665 H CA -0.760 55.310 56.048 0.036 0.000 1.251 665 H CB 1.403 31.181 29.762 0.027 0.000 1.493 665 H HN 0.225 nan 8.280 nan 0.000 0.515 666 V N 7.040 126.889 119.914 -0.109 0.000 2.284 666 V HA 0.336 4.457 4.120 0.000 0.000 0.274 666 V C -2.298 173.641 176.094 -0.258 0.000 1.023 666 V CA -1.889 60.302 62.300 -0.181 0.000 0.808 666 V CB 0.557 32.351 31.823 -0.048 0.000 1.035 666 V HN 0.706 nan 8.190 nan 0.000 0.445 667 P HA 0.081 nan 4.420 nan 0.000 0.265 667 P C 0.243 177.485 177.300 -0.096 0.000 1.187 667 P CA 0.219 63.159 63.100 -0.267 0.000 0.766 667 P CB 0.544 32.110 31.700 -0.223 0.000 0.820 668 E N 1.099 121.280 120.200 -0.032 0.000 2.398 668 E HA 0.327 4.677 4.350 0.000 0.000 0.263 668 E C 1.033 177.629 176.600 -0.006 0.000 1.046 668 E CA 0.345 56.742 56.400 -0.004 0.000 0.908 668 E CB 0.231 29.942 29.700 0.018 0.000 0.963 668 E HN 0.718 nan 8.360 nan 0.000 0.431 669 G N 1.132 109.935 108.800 0.004 0.000 3.967 669 G HA2 -0.082 3.878 3.960 0.000 0.000 0.210 669 G HA3 -0.082 3.878 3.960 0.000 0.000 0.210 669 G C 0.166 175.081 174.900 0.024 0.000 1.127 669 G CA -0.201 44.904 45.100 0.008 0.000 0.887 669 G HN 0.753 nan 8.290 nan 0.000 0.367 670 A N 0.945 123.780 122.820 0.025 0.000 2.540 670 A HA 0.543 4.863 4.320 0.000 0.000 0.239 670 A C 0.613 178.234 177.584 0.061 0.000 1.061 670 A CA 0.578 52.646 52.037 0.052 0.000 0.758 670 A CB 0.676 19.697 19.000 0.034 0.000 0.991 670 A HN 1.200 nan 8.150 nan 0.000 0.502 671 V N 5.411 125.385 119.914 0.100 0.000 2.607 671 V HA 0.207 4.327 4.120 0.000 0.000 0.289 671 V C -1.000 175.110 176.094 0.027 0.000 1.053 671 V CA -1.252 61.093 62.300 0.075 0.000 0.996 671 V CB 1.220 33.116 31.823 0.122 0.000 0.995 671 V HN 0.947 nan 8.190 nan 0.000 0.476 672 P HA -0.350 nan 4.420 nan 0.000 0.216 672 P C 1.583 178.873 177.300 -0.018 0.000 1.062 672 P CA 2.267 65.367 63.100 -0.001 0.000 0.995 672 P CB -0.152 31.547 31.700 -0.002 0.000 0.762 673 K N -0.018 120.358 120.400 -0.039 0.000 2.189 673 K HA -0.243 4.077 4.320 0.000 0.000 0.207 673 K C 1.369 177.933 176.600 -0.061 0.000 1.046 673 K CA 2.428 58.678 56.287 -0.062 0.000 0.928 673 K CB -0.615 31.823 32.500 -0.105 0.000 0.720 673 K HN 0.061 nan 8.250 nan 0.000 0.458 674 D N -0.789 119.582 120.400 -0.049 0.000 2.369 674 D HA 0.129 4.769 4.640 0.000 0.000 0.211 674 D C 1.497 177.793 176.300 -0.007 0.000 1.077 674 D CA 0.519 54.500 54.000 -0.032 0.000 0.842 674 D CB 0.316 41.109 40.800 -0.011 0.000 0.947 674 D HN 0.362 nan 8.370 nan 0.000 0.509 675 G N 1.508 110.304 108.800 -0.006 0.000 2.491 675 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 675 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 675 G C -0.643 174.256 174.900 -0.002 0.000 1.180 675 G CA 0.561 45.661 45.100 0.000 0.000 0.774 675 G HN 0.327 nan 8.290 nan 0.000 0.562 676 P HA 0.148 nan 4.420 nan 0.000 0.239 676 P C 1.320 178.615 177.300 -0.008 0.000 1.184 676 P CA 1.038 64.135 63.100 -0.006 0.000 0.760 676 P CB 0.047 31.741 31.700 -0.010 0.000 0.884 677 A N -0.289 122.527 122.820 -0.008 0.000 2.238 677 A HA 0.319 4.639 4.320 0.000 0.000 0.208 677 A C 1.826 179.408 177.584 -0.003 0.000 1.177 677 A CA 0.892 52.925 52.037 -0.007 0.000 0.804 677 A CB -0.789 18.210 19.000 -0.001 0.000 0.823 677 A HN 0.197 nan 8.150 nan 0.000 0.482 678 A N -1.121 121.698 122.820 -0.002 0.000 2.390 678 A HA 0.475 4.795 4.320 0.000 0.000 0.232 678 A C 1.890 179.474 177.584 -0.001 0.000 1.233 678 A CA 0.828 52.864 52.037 -0.002 0.000 0.907 678 A CB -0.570 18.429 19.000 -0.002 0.000 0.967 678 A HN 0.524 nan 8.150 nan 0.000 0.512 679 G N 1.994 110.791 108.800 -0.004 0.000 2.587 679 G HA2 -0.317 3.643 3.960 0.000 0.000 0.217 679 G HA3 -0.317 3.643 3.960 0.000 0.000 0.217 679 G C 1.549 176.439 174.900 -0.016 0.000 1.240 679 G CA 1.562 46.658 45.100 -0.005 0.000 0.794 679 G HN 0.941 nan 8.290 nan 0.000 0.580 680 I N -0.696 119.855 120.570 -0.032 0.000 2.399 680 I HA -0.149 4.021 4.170 0.000 0.000 0.254 680 I C 2.398 178.501 176.117 -0.023 0.000 1.146 680 I CA 2.062 63.337 61.300 -0.043 0.000 1.412 680 I CB -0.892 37.082 38.000 -0.043 0.000 1.076 680 I HN 0.110 nan 8.210 nan 0.000 0.432 681 T N 3.037 117.584 114.554 -0.011 0.000 2.590 681 T HA -0.135 4.215 4.350 0.000 0.000 0.257 681 T C 1.940 176.643 174.700 0.006 0.000 1.080 681 T CA 2.231 64.329 62.100 -0.004 0.000 1.180 681 T CB -0.532 68.332 68.868 -0.005 0.000 0.865 681 T HN 0.501 nan 8.240 nan 0.000 0.403 682 M N 1.919 121.527 119.600 0.014 0.000 2.108 682 M HA -0.103 4.377 4.480 0.000 0.000 0.257 682 M C 2.629 178.955 176.300 0.044 0.000 1.071 682 M CA 1.944 57.265 55.300 0.035 0.000 1.093 682 M CB -1.114 31.514 32.600 0.047 0.000 1.345 682 M HN 0.256 nan 8.290 nan 0.000 0.403 683 A N 1.219 124.056 122.820 0.029 0.000 1.837 683 A HA -0.196 4.124 4.320 0.000 0.000 0.216 683 A C 2.312 179.906 177.584 0.017 0.000 1.210 683 A CA 2.856 54.907 52.037 0.023 0.000 0.632 683 A CB -1.604 17.372 19.000 -0.040 0.000 0.843 683 A HN 0.566 nan 8.150 nan 0.000 0.448 684 T N 0.365 114.918 114.554 -0.002 0.000 2.668 684 T HA -0.289 4.061 4.350 0.000 0.000 0.265 684 T C 2.066 176.772 174.700 0.010 0.000 1.041 684 T CA 2.637 64.739 62.100 0.003 0.000 1.160 684 T CB -0.763 68.105 68.868 0.000 0.000 0.857 684 T HN 0.741 nan 8.240 nan 0.000 0.455 685 A N 1.456 124.285 122.820 0.016 0.000 1.835 685 A HA 0.024 4.345 4.320 0.000 0.000 0.215 685 A C 2.302 179.898 177.584 0.020 0.000 1.199 685 A CA 1.394 53.443 52.037 0.019 0.000 0.615 685 A CB -1.077 17.939 19.000 0.027 0.000 0.838 685 A HN 0.462 nan 8.150 nan 0.000 0.444 686 L N 0.023 121.270 121.223 0.040 0.000 2.103 686 L HA -0.225 4.116 4.340 0.000 0.000 0.215 686 L C 2.413 179.278 176.870 -0.009 0.000 1.080 686 L CA 2.272 57.138 54.840 0.044 0.000 0.764 686 L CB -0.484 41.637 42.059 0.103 0.000 0.890 686 L HN 0.292 nan 8.230 nan 0.000 0.435 687 V N -1.068 118.844 119.914 -0.003 0.000 2.256 687 V HA -0.222 3.898 4.120 0.000 0.000 0.240 687 V C 2.676 178.751 176.094 -0.031 0.000 1.036 687 V CA 1.684 63.970 62.300 -0.024 0.000 1.008 687 V CB -0.251 31.579 31.823 0.011 0.000 0.648 687 V HN 0.561 nan 8.190 nan 0.000 0.453 688 S N 0.018 115.710 115.700 -0.013 0.000 2.441 688 S HA -0.252 4.218 4.470 0.000 0.000 0.242 688 S C 1.888 176.474 174.600 -0.024 0.000 1.018 688 S CA 1.926 60.117 58.200 -0.014 0.000 0.988 688 S CB -0.270 62.927 63.200 -0.005 0.000 0.778 688 S HN 0.613 nan 8.310 nan 0.000 0.498 689 A N 0.545 123.347 122.820 -0.031 0.000 1.903 689 A HA 0.324 4.645 4.320 0.000 0.000 0.213 689 A C 2.178 179.717 177.584 -0.075 0.000 1.185 689 A CA 0.699 52.711 52.037 -0.043 0.000 0.628 689 A CB -0.520 18.462 19.000 -0.030 0.000 0.830 689 A HN 0.539 nan 8.150 nan 0.000 0.446 690 L N -0.065 121.096 121.223 -0.104 0.000 2.179 690 L HA -0.066 4.274 4.340 0.000 0.000 0.208 690 L C 2.425 179.242 176.870 -0.088 0.000 1.096 690 L CA 1.688 56.439 54.840 -0.149 0.000 0.779 690 L CB -0.126 41.749 42.059 -0.306 0.000 0.922 690 L HN 0.609 nan 8.230 nan 0.000 0.443 691 T N -3.964 110.551 114.554 -0.066 0.000 3.186 691 T HA 0.209 4.559 4.350 0.000 0.000 0.257 691 T C 1.378 176.066 174.700 -0.020 0.000 1.029 691 T CA 0.304 62.382 62.100 -0.036 0.000 0.916 691 T CB 0.371 69.221 68.868 -0.030 0.000 1.041 691 T HN 0.417 nan 8.240 nan 0.000 0.562 692 G N 1.839 110.625 108.800 -0.023 0.000 2.200 692 G HA2 -0.352 3.608 3.960 0.000 0.000 0.268 692 G HA3 -0.352 3.608 3.960 0.000 0.000 0.268 692 G C 0.780 175.673 174.900 -0.012 0.000 0.986 692 G CA 0.843 45.934 45.100 -0.015 0.000 0.677 692 G HN 0.624 nan 8.290 nan 0.000 0.532 693 R N 0.165 120.657 120.500 -0.013 0.000 1.451 693 R HA 0.572 4.912 4.340 0.000 0.000 0.066 693 R C 0.626 176.920 176.300 -0.009 0.000 0.461 693 R CA 0.736 56.830 56.100 -0.009 0.000 2.066 693 R CB -0.029 30.266 30.300 -0.008 0.000 0.491 693 R HN 1.129 nan 8.270 nan 0.000 0.765 694 A N -0.187 122.629 122.820 -0.007 0.000 2.549 694 A HA 0.268 4.589 4.320 0.000 0.000 0.306 694 A C -1.028 176.552 177.584 -0.006 0.000 1.053 694 A CA -0.717 51.316 52.037 -0.007 0.000 0.892 694 A CB 0.735 19.730 19.000 -0.007 0.000 1.329 694 A HN 0.234 nan 8.150 nan 0.000 0.388 695 V N 1.910 121.822 119.914 -0.004 0.000 2.637 695 V HA 0.320 4.440 4.120 0.000 0.000 0.296 695 V C 1.306 177.396 176.094 -0.007 0.000 1.046 695 V CA 0.546 62.844 62.300 -0.003 0.000 1.066 695 V CB 1.725 33.546 31.823 -0.003 0.000 0.968 695 V HN 1.089 nan 8.190 nan 0.000 0.483 696 S N 5.158 120.854 115.700 -0.006 0.000 2.430 696 S HA 0.114 4.585 4.470 0.000 0.000 0.282 696 S C 1.570 176.160 174.600 -0.017 0.000 1.186 696 S CA -0.493 57.701 58.200 -0.010 0.000 1.060 696 S CB 0.043 63.239 63.200 -0.007 0.000 0.966 696 S HN 0.795 nan 8.310 nan 0.000 0.501 697 R N 3.833 124.321 120.500 -0.021 0.000 2.226 697 R HA -0.169 4.171 4.340 0.000 0.000 0.246 697 R C 1.082 177.356 176.300 -0.043 0.000 1.161 697 R CA 1.967 58.049 56.100 -0.029 0.000 0.997 697 R CB -0.401 29.881 30.300 -0.029 0.000 0.870 697 R HN 0.674 nan 8.270 nan 0.000 0.465 698 E N 0.979 121.154 120.200 -0.041 0.000 2.216 698 E HA 0.015 4.366 4.350 0.000 0.000 0.192 698 E C 0.021 176.589 176.600 -0.054 0.000 0.988 698 E CA 0.566 56.934 56.400 -0.054 0.000 0.834 698 E CB 0.348 30.023 29.700 -0.042 0.000 0.772 698 E HN 0.129 nan 8.360 nan 0.000 0.479 699 V N 1.088 120.981 119.914 -0.036 0.000 2.465 699 V HA 0.395 4.515 4.120 0.000 0.000 0.279 699 V C 0.456 176.529 176.094 -0.035 0.000 1.045 699 V CA -0.581 61.701 62.300 -0.031 0.000 0.938 699 V CB 1.401 33.221 31.823 -0.006 0.000 0.986 699 V HN 0.079 nan 8.190 nan 0.000 0.467 700 G N 5.094 113.868 108.800 -0.043 0.000 2.416 700 G HA2 0.740 4.700 3.960 0.000 0.000 0.324 700 G HA3 0.740 4.700 3.960 0.000 0.000 0.324 700 G C -0.709 174.178 174.900 -0.021 0.000 1.194 700 G CA -0.766 44.313 45.100 -0.034 0.000 0.922 700 G HN 0.806 nan 8.290 nan 0.000 0.467 701 M N 0.571 120.164 119.600 -0.011 0.000 2.644 701 M HA 0.887 5.367 4.480 0.000 0.000 0.304 701 M C -0.992 175.310 176.300 0.004 0.000 1.215 701 M CA -0.774 54.525 55.300 -0.001 0.000 0.871 701 M CB 2.715 35.313 32.600 -0.003 0.000 1.740 701 M HN 0.400 nan 8.290 nan 0.000 0.464 702 T N 0.307 114.867 114.554 0.010 0.000 3.097 702 T HA 0.796 5.147 4.350 0.000 0.000 0.332 702 T C -1.144 173.557 174.700 0.001 0.000 1.269 702 T CA 0.160 62.266 62.100 0.010 0.000 1.076 702 T CB 1.689 70.572 68.868 0.025 0.000 1.209 702 T HN 1.391 nan 8.240 nan 0.000 0.474 703 G N 2.644 111.439 108.800 -0.008 0.000 2.378 703 G HA2 0.389 4.350 3.960 0.000 0.000 0.302 703 G HA3 0.389 4.350 3.960 0.000 0.000 0.302 703 G C -1.626 173.258 174.900 -0.027 0.000 1.669 703 G CA -0.772 44.315 45.100 -0.021 0.000 0.920 703 G HN 0.783 nan 8.290 nan 0.000 0.697 704 E N 0.224 120.405 120.200 -0.031 0.000 2.301 704 E HA 0.559 4.909 4.350 0.000 0.000 0.275 704 E C -0.545 176.032 176.600 -0.038 0.000 1.030 704 E CA -0.665 55.718 56.400 -0.029 0.000 0.852 704 E CB 1.094 30.778 29.700 -0.028 0.000 1.060 704 E HN 0.297 nan 8.360 nan 0.000 0.401 705 I N 2.546 123.099 120.570 -0.028 0.000 2.607 705 I HA 0.267 4.437 4.170 0.000 0.000 0.305 705 I C -0.000 176.111 176.117 -0.009 0.000 0.995 705 I CA -0.122 61.158 61.300 -0.034 0.000 1.148 705 I CB 1.885 39.866 38.000 -0.031 0.000 1.323 705 I HN 0.632 nan 8.210 nan 0.000 0.461 706 T N 3.789 118.342 114.554 -0.002 0.000 2.916 706 T HA 0.450 4.800 4.350 0.000 0.000 0.292 706 T C 1.278 176.029 174.700 0.085 0.000 1.055 706 T CA -0.675 61.445 62.100 0.033 0.000 1.009 706 T CB 0.829 69.711 68.868 0.023 0.000 1.118 706 T HN 0.451 nan 8.240 nan 0.000 0.497 707 L N 0.803 122.083 121.223 0.096 0.000 2.030 707 L HA -0.202 4.138 4.340 0.000 0.000 0.222 707 L C 3.041 180.031 176.870 0.200 0.000 1.082 707 L CA 1.606 56.526 54.840 0.133 0.000 0.785 707 L CB -0.397 41.715 42.059 0.087 0.000 0.895 707 L HN 0.691 nan 8.230 nan 0.000 0.439 708 R N -0.373 120.228 120.500 0.168 0.000 2.193 708 R HA -0.075 4.265 4.340 0.000 0.000 0.229 708 R C 1.481 178.014 176.300 0.389 0.000 1.110 708 R CA 1.094 57.319 56.100 0.208 0.000 0.988 708 R CB -0.465 29.925 30.300 0.149 0.000 0.871 708 R HN 0.641 nan 8.270 nan 0.000 0.458 709 G N 0.676 109.663 108.800 0.313 0.000 2.175 709 G HA2 -0.235 3.726 3.960 0.000 0.000 0.182 709 G HA3 -0.235 3.726 3.960 0.000 0.000 0.182 709 G C -0.069 174.838 174.900 0.011 0.000 1.003 709 G CA -0.265 44.896 45.100 0.102 0.000 0.666 709 G HN 0.240 nan 8.290 nan 0.000 0.506 710 R N -0.279 120.235 120.500 0.023 0.000 2.679 710 R HA 0.438 4.778 4.340 0.000 0.000 0.268 710 R C 0.151 176.361 176.300 -0.149 0.000 1.044 710 R CA 0.224 56.242 56.100 -0.136 0.000 1.105 710 R CB 0.979 31.227 30.300 -0.086 0.000 0.989 710 R HN 0.075 nan 8.270 nan 0.000 0.447 711 V N 5.742 125.532 119.914 -0.208 0.000 2.293 711 V HA 0.228 4.348 4.120 0.000 0.000 0.275 711 V C 0.113 176.140 176.094 -0.112 0.000 1.021 711 V CA -0.454 61.764 62.300 -0.136 0.000 0.815 711 V CB 0.717 32.466 31.823 -0.123 0.000 1.025 711 V HN 0.553 nan 8.190 nan 0.000 0.448 712 L N 6.026 127.201 121.223 -0.079 0.000 2.454 712 L HA 0.471 4.811 4.340 0.000 0.000 0.256 712 L C -2.118 174.721 176.870 -0.052 0.000 1.136 712 L CA -1.879 52.924 54.840 -0.062 0.000 0.804 712 L CB 0.968 43.000 42.059 -0.046 0.000 1.181 712 L HN 0.347 nan 8.230 nan 0.000 0.469 713 P HA 0.137 nan 4.420 nan 0.000 0.269 713 P C -0.793 176.484 177.300 -0.038 0.000 1.209 713 P CA 0.002 63.077 63.100 -0.042 0.000 0.776 713 P CB 0.678 32.354 31.700 -0.041 0.000 0.876 714 I N 1.131 121.680 120.570 -0.034 0.000 3.023 714 I HA 0.593 4.763 4.170 0.000 0.000 0.312 714 I C 0.546 176.641 176.117 -0.038 0.000 1.056 714 I CA -0.787 60.495 61.300 -0.030 0.000 1.033 714 I CB 1.602 39.594 38.000 -0.014 0.000 1.233 714 I HN 0.349 nan 8.210 nan 0.000 0.462 715 G N 1.306 110.078 108.800 -0.047 0.000 2.367 715 G HA2 0.492 4.452 3.960 0.000 0.000 0.314 715 G HA3 0.492 4.452 3.960 0.000 0.000 0.314 715 G C 0.265 175.136 174.900 -0.049 0.000 1.130 715 G CA -0.191 44.860 45.100 -0.082 0.000 0.864 715 G HN 1.227 nan 8.290 nan 0.000 0.486 716 G N 0.820 109.592 108.800 -0.046 0.000 2.386 716 G HA2 -0.246 3.714 3.960 0.000 0.000 0.295 716 G HA3 -0.246 3.714 3.960 0.000 0.000 0.295 716 G C 1.012 175.975 174.900 0.104 0.000 0.979 716 G CA 0.415 45.550 45.100 0.059 0.000 1.193 716 G HN 0.773 nan 8.290 nan 0.000 0.508 717 L N -0.667 120.585 121.223 0.049 0.000 2.127 717 L HA -0.107 4.233 4.340 0.000 0.000 0.211 717 L C 2.860 179.775 176.870 0.075 0.000 1.089 717 L CA 2.497 57.372 54.840 0.058 0.000 0.757 717 L CB -0.259 41.806 42.059 0.011 0.000 0.899 717 L HN 0.658 nan 8.230 nan 0.000 0.434 718 K N 0.340 120.773 120.400 0.054 0.000 1.977 718 K HA -0.278 4.043 4.320 0.000 0.000 0.218 718 K C 1.766 178.403 176.600 0.062 0.000 1.051 718 K CA 2.310 58.625 56.287 0.048 0.000 0.953 718 K CB -0.074 32.443 32.500 0.028 0.000 0.727 718 K HN 0.208 nan 8.250 nan 0.000 0.445 719 E N 0.663 120.902 120.200 0.066 0.000 2.160 719 E HA -0.166 4.185 4.350 0.000 0.000 0.195 719 E C 1.945 178.556 176.600 0.018 0.000 0.991 719 E CA 1.444 57.853 56.400 0.014 0.000 0.810 719 E CB 0.013 29.684 29.700 -0.048 0.000 0.742 719 E HN 0.299 nan 8.360 nan 0.000 0.466 720 K N -0.042 120.401 120.400 0.071 0.000 2.026 720 K HA -0.053 4.268 4.320 0.000 0.000 0.208 720 K C 2.099 178.740 176.600 0.069 0.000 1.048 720 K CA 1.300 57.627 56.287 0.067 0.000 0.929 720 K CB -0.155 32.403 32.500 0.096 0.000 0.713 720 K HN 0.153 nan 8.250 nan 0.000 0.439 721 A N 0.712 123.600 122.820 0.114 0.000 2.016 721 A HA -0.082 4.238 4.320 0.000 0.000 0.217 721 A C 1.956 179.603 177.584 0.105 0.000 1.162 721 A CA 0.732 52.849 52.037 0.134 0.000 0.662 721 A CB -0.351 18.830 19.000 0.301 0.000 0.812 721 A HN 0.207 nan 8.150 nan 0.000 0.450 722 L N 0.121 121.396 121.223 0.087 0.000 2.012 722 L HA -0.083 4.257 4.340 0.000 0.000 0.210 722 L C 2.307 179.225 176.870 0.081 0.000 1.073 722 L CA 2.316 57.202 54.840 0.077 0.000 0.748 722 L CB -0.867 41.212 42.059 0.035 0.000 0.891 722 L HN 0.314 nan 8.230 nan 0.000 0.431 723 G N -2.271 106.547 108.800 0.031 0.000 2.813 723 G HA2 0.084 4.044 3.960 0.000 0.000 0.209 723 G HA3 0.084 4.044 3.960 0.000 0.000 0.209 723 G C 1.429 176.330 174.900 0.001 0.000 1.150 723 G CA 0.523 45.623 45.100 0.000 0.000 0.785 723 G HN 0.576 nan 8.290 nan 0.000 0.535 724 A N -0.242 122.595 122.820 0.028 0.000 1.975 724 A HA 0.062 4.383 4.320 0.000 0.000 0.215 724 A C 1.949 179.545 177.584 0.020 0.000 1.170 724 A CA 1.336 53.375 52.037 0.003 0.000 0.656 724 A CB -0.583 18.415 19.000 -0.003 0.000 0.821 724 A HN 0.492 nan 8.150 nan 0.000 0.449 725 H N -0.630 118.420 119.070 -0.033 0.000 2.403 725 H HA 0.043 4.599 4.556 0.000 0.000 0.298 725 H C 2.304 177.657 175.328 0.043 0.000 1.059 725 H CA 1.211 57.253 56.048 -0.010 0.000 1.363 725 H CB 0.057 29.824 29.762 0.009 0.000 1.410 725 H HN 0.411 nan 8.280 nan 0.000 0.528 726 R N 0.269 120.771 120.500 0.004 0.000 2.096 726 R HA -0.054 4.286 4.340 0.000 0.000 0.235 726 R C 2.115 178.434 176.300 0.032 0.000 1.127 726 R CA 1.297 57.381 56.100 -0.026 0.000 0.968 726 R CB -0.089 30.201 30.300 -0.016 0.000 0.861 726 R HN 0.288 nan 8.270 nan 0.000 0.440 727 A N -0.420 122.376 122.820 -0.040 0.000 2.278 727 A HA 0.255 4.575 4.320 0.000 0.000 0.212 727 A C 0.802 178.154 177.584 -0.387 0.000 1.213 727 A CA 0.473 52.448 52.037 -0.104 0.000 0.840 727 A CB -0.116 18.810 19.000 -0.124 0.000 0.866 727 A HN 0.425 nan 8.150 nan 0.000 0.489 728 G N -0.339 108.262 108.800 -0.332 0.000 2.370 728 G HA2 -0.146 3.814 3.960 0.000 0.000 0.295 728 G HA3 -0.146 3.814 3.960 0.000 0.000 0.295 728 G C -0.342 174.312 174.900 -0.410 0.000 1.045 728 G CA 0.259 45.025 45.100 -0.556 0.000 1.199 728 G HN 0.325 nan 8.290 nan 0.000 0.513 729 L N -0.421 120.674 121.223 -0.213 0.000 2.387 729 L HA 0.725 5.065 4.340 0.000 0.000 0.266 729 L C 1.713 178.520 176.870 -0.104 0.000 1.059 729 L CA 0.351 55.099 54.840 -0.154 0.000 0.801 729 L CB 1.197 43.185 42.059 -0.118 0.000 1.223 729 L HN 0.261 nan 8.230 nan 0.000 0.456 730 T N -1.560 112.938 114.554 -0.093 0.000 2.990 730 T HA 0.085 4.435 4.350 0.000 0.000 0.237 730 T C 0.298 174.936 174.700 -0.103 0.000 1.009 730 T CA 0.617 62.672 62.100 -0.074 0.000 1.195 730 T CB 0.152 68.989 68.868 -0.051 0.000 0.885 730 T HN 0.659 nan 8.240 nan 0.000 0.424 731 T N 2.505 117.004 114.554 -0.091 0.000 2.859 731 T HA 0.645 4.995 4.350 0.000 0.000 0.281 731 T C -0.600 174.029 174.700 -0.119 0.000 1.005 731 T CA -0.536 61.504 62.100 -0.100 0.000 1.025 731 T CB 1.780 70.632 68.868 -0.027 0.000 0.977 731 T HN 0.182 nan 8.240 nan 0.000 0.458 732 I N 3.535 124.008 120.570 -0.162 0.000 2.714 732 I HA 0.336 4.506 4.170 0.000 0.000 0.276 732 I C -0.788 175.309 176.117 -0.033 0.000 1.196 732 I CA -0.811 60.416 61.300 -0.122 0.000 1.068 732 I CB 0.043 37.923 38.000 -0.199 0.000 1.291 732 I HN 0.705 nan 8.210 nan 0.000 0.530 733 I N 5.900 126.458 120.570 -0.020 0.000 2.742 733 I HA 0.129 4.299 4.170 0.000 0.000 0.287 733 I C 0.695 176.825 176.117 0.022 0.000 1.186 733 I CA 0.535 61.831 61.300 -0.007 0.000 1.417 733 I CB 0.378 38.371 38.000 -0.012 0.000 1.377 733 I HN 0.630 nan 8.210 nan 0.000 0.556 734 A N 8.373 131.215 122.820 0.036 0.000 2.564 734 A HA 0.807 5.127 4.320 0.000 0.000 0.288 734 A C -2.765 174.821 177.584 0.002 0.000 1.164 734 A CA -1.672 50.385 52.037 0.034 0.000 0.712 734 A CB 1.301 20.348 19.000 0.078 0.000 1.303 734 A HN 0.381 nan 8.150 nan 0.000 0.418 735 P HA 0.110 nan 4.420 nan 0.000 0.265 735 P C 0.347 177.626 177.300 -0.036 0.000 1.193 735 P CA 0.168 63.248 63.100 -0.034 0.000 0.765 735 P CB 0.720 32.397 31.700 -0.038 0.000 0.823 736 K N 3.048 123.422 120.400 -0.043 0.000 2.063 736 K HA -0.171 4.149 4.320 0.000 0.000 0.208 736 K C 0.549 177.124 176.600 -0.043 0.000 1.048 736 K CA 1.883 58.147 56.287 -0.038 0.000 0.928 736 K CB -0.847 31.633 32.500 -0.034 0.000 0.713 736 K HN 0.328 nan 8.250 nan 0.000 0.442 737 D N -0.176 120.196 120.400 -0.047 0.000 2.348 737 D HA -0.029 4.611 4.640 0.000 0.000 0.248 737 D C 0.196 176.467 176.300 -0.048 0.000 1.142 737 D CA 0.520 54.493 54.000 -0.045 0.000 0.904 737 D CB -0.305 40.468 40.800 -0.045 0.000 0.901 737 D HN 0.369 nan 8.370 nan 0.000 0.523 738 N N -0.445 118.223 118.700 -0.053 0.000 2.184 738 N HA -0.003 4.737 4.740 0.000 0.000 0.206 738 N C 1.448 176.905 175.510 -0.089 0.000 1.151 738 N CA -0.147 52.866 53.050 -0.062 0.000 0.878 738 N CB 0.742 39.197 38.487 -0.052 0.000 1.014 738 N HN 0.091 nan 8.380 nan 0.000 0.512 739 E N 1.286 121.434 120.200 -0.086 0.000 2.085 739 E HA -0.257 4.093 4.350 0.000 0.000 0.194 739 E C 1.456 177.987 176.600 -0.116 0.000 0.994 739 E CA 1.173 57.506 56.400 -0.111 0.000 0.801 739 E CB 0.145 29.797 29.700 -0.079 0.000 0.743 739 E HN -0.010 nan 8.360 nan 0.000 0.453 740 K N 0.637 120.987 120.400 -0.084 0.000 2.574 740 K HA -0.109 4.212 4.320 0.000 0.000 0.193 740 K C 0.607 177.157 176.600 -0.083 0.000 1.035 740 K CA 1.010 57.252 56.287 -0.074 0.000 0.982 740 K CB -0.004 32.463 32.500 -0.054 0.000 0.795 740 K HN 0.143 nan 8.250 nan 0.000 0.491 741 D N -0.909 119.429 120.400 -0.105 0.000 2.355 741 D HA 0.142 4.782 4.640 0.000 0.000 0.206 741 D C 1.284 177.494 176.300 -0.150 0.000 1.010 741 D CA 0.314 54.251 54.000 -0.104 0.000 0.875 741 D CB 0.239 40.987 40.800 -0.088 0.000 0.966 741 D HN 0.201 nan 8.370 nan 0.000 0.512 742 I N 0.502 120.935 120.570 -0.228 0.000 2.614 742 I HA -0.166 4.004 4.170 0.000 0.000 0.258 742 I C 2.135 178.126 176.117 -0.210 0.000 1.189 742 I CA 0.589 61.683 61.300 -0.343 0.000 1.462 742 I CB 0.008 37.684 38.000 -0.540 0.000 1.092 742 I HN -0.076 nan 8.210 nan 0.000 0.442 743 E N 1.646 121.761 120.200 -0.141 0.000 2.065 743 E HA -0.324 4.026 4.350 0.000 0.000 0.201 743 E C 1.599 178.156 176.600 -0.071 0.000 1.016 743 E CA 1.954 58.300 56.400 -0.090 0.000 0.818 743 E CB -0.143 29.516 29.700 -0.068 0.000 0.749 743 E HN 0.307 nan 8.360 nan 0.000 0.453 744 D N -0.852 119.508 120.400 -0.066 0.000 2.363 744 D HA 0.031 4.671 4.640 0.000 0.000 0.226 744 D C -0.187 176.091 176.300 -0.037 0.000 1.020 744 D CA -0.003 53.970 54.000 -0.044 0.000 0.892 744 D CB -0.031 40.748 40.800 -0.036 0.000 0.900 744 D HN 0.202 nan 8.370 nan 0.000 0.531 745 I N 2.191 122.730 120.570 -0.051 0.000 2.505 745 I HA 0.072 4.242 4.170 0.000 0.000 0.287 745 I C -1.842 174.271 176.117 -0.007 0.000 1.104 745 I CA -1.654 59.633 61.300 -0.022 0.000 1.387 745 I CB 0.596 38.583 38.000 -0.022 0.000 1.404 745 I HN -0.150 nan 8.210 nan 0.000 0.528 746 P HA -0.088 nan 4.420 nan 0.000 0.263 746 P C 0.319 177.618 177.300 -0.001 0.000 1.168 746 P CA 0.165 63.265 63.100 0.001 0.000 0.759 746 P CB 0.478 32.182 31.700 0.007 0.000 0.782 747 E N 1.633 121.835 120.200 0.002 0.000 2.082 747 E HA -0.286 4.064 4.350 0.000 0.000 0.215 747 E C 1.780 178.372 176.600 -0.013 0.000 1.048 747 E CA 2.531 58.932 56.400 0.002 0.000 0.869 747 E CB -1.601 28.104 29.700 0.009 0.000 0.773 747 E HN 0.425 nan 8.360 nan 0.000 0.466 748 S N 0.370 116.058 115.700 -0.019 0.000 2.380 748 S HA -0.226 4.244 4.470 0.000 0.000 0.229 748 S C 2.158 176.660 174.600 -0.163 0.000 1.043 748 S CA 1.453 59.626 58.200 -0.044 0.000 1.038 748 S CB -0.756 62.440 63.200 -0.008 0.000 0.872 748 S HN 0.249 nan 8.310 nan 0.000 0.456 749 V N 1.997 121.779 119.914 -0.221 0.000 2.500 749 V HA 0.087 4.207 4.120 0.000 0.000 0.243 749 V C 2.354 178.339 176.094 -0.182 0.000 1.039 749 V CA 1.371 63.406 62.300 -0.443 0.000 1.053 749 V CB -0.504 31.136 31.823 -0.306 0.000 0.695 749 V HN 0.441 nan 8.190 nan 0.000 0.463 750 R N -0.010 120.494 120.500 0.007 0.000 2.249 750 R HA -0.222 4.118 4.340 0.000 0.000 0.230 750 R C 2.131 178.487 176.300 0.093 0.000 1.121 750 R CA 2.100 58.308 56.100 0.180 0.000 0.997 750 R CB -0.222 30.163 30.300 0.143 0.000 0.867 750 R HN 0.772 nan 8.270 nan 0.000 0.465 751 E N -1.258 118.940 120.200 -0.003 0.000 2.318 751 E HA -0.022 4.329 4.350 0.000 0.000 0.193 751 E C 1.153 177.749 176.600 -0.007 0.000 0.998 751 E CA 0.719 57.120 56.400 0.003 0.000 0.859 751 E CB 0.209 29.908 29.700 -0.002 0.000 0.812 751 E HN 0.486 nan 8.360 nan 0.000 0.492 752 G N 0.482 109.252 108.800 -0.049 0.000 3.233 752 G HA2 0.237 4.198 3.960 0.000 0.000 0.234 752 G HA3 0.237 4.198 3.960 0.000 0.000 0.234 752 G C 0.081 174.969 174.900 -0.019 0.000 1.137 752 G CA -0.262 44.844 45.100 0.011 0.000 0.763 752 G HN 0.008 nan 8.290 nan 0.000 0.549 753 L N 1.246 122.406 121.223 -0.106 0.000 2.386 753 L HA 0.423 4.763 4.340 0.000 0.000 0.271 753 L C -0.358 176.357 176.870 -0.259 0.000 0.993 753 L CA -0.871 53.810 54.840 -0.265 0.000 0.819 753 L CB 2.554 44.270 42.059 -0.572 0.000 1.294 753 L HN 0.031 nan 8.230 nan 0.000 0.414 754 T N -1.098 113.316 114.554 -0.234 0.000 2.832 754 T HA 0.443 4.794 4.350 0.000 0.000 0.313 754 T C -0.376 174.223 174.700 -0.168 0.000 1.035 754 T CA -0.388 61.643 62.100 -0.115 0.000 0.950 754 T CB -0.283 68.564 68.868 -0.035 0.000 0.984 754 T HN 0.127 nan 8.240 nan 0.000 0.486 755 F N 3.975 123.910 119.950 -0.024 0.000 2.490 755 F HA 0.270 4.798 4.527 0.000 0.000 0.357 755 F C 0.641 176.398 175.800 -0.071 0.000 1.166 755 F CA -1.260 56.715 58.000 -0.041 0.000 1.116 755 F CB 0.116 39.095 39.000 -0.035 0.000 1.171 755 F HN 0.403 nan 8.300 nan 0.000 0.576 756 I N 5.685 126.264 120.570 0.014 0.000 2.363 756 I HA 0.109 4.280 4.170 0.000 0.000 0.292 756 I C 0.102 176.182 176.117 -0.062 0.000 1.075 756 I CA -0.367 60.858 61.300 -0.125 0.000 1.333 756 I CB -0.035 37.762 38.000 -0.337 0.000 1.415 756 I HN 0.381 nan 8.210 nan 0.000 0.502 757 L N 5.861 127.057 121.223 -0.046 0.000 2.325 757 L HA 0.802 5.142 4.340 0.000 0.000 0.279 757 L C 0.252 177.097 176.870 -0.041 0.000 1.054 757 L CA -0.541 54.285 54.840 -0.025 0.000 0.804 757 L CB 1.636 43.686 42.059 -0.014 0.000 1.200 757 L HN 0.679 nan 8.230 nan 0.000 0.436 758 A N 1.151 123.952 122.820 -0.031 0.000 2.556 758 A HA 0.692 5.013 4.320 0.000 0.000 0.294 758 A C -0.039 177.523 177.584 -0.036 0.000 1.091 758 A CA -0.264 51.761 52.037 -0.020 0.000 0.704 758 A CB 1.882 20.871 19.000 -0.018 0.000 1.300 758 A HN 0.705 nan 8.150 nan 0.000 0.406 759 S N -0.482 115.201 115.700 -0.029 0.000 2.619 759 S HA 0.308 4.778 4.470 0.000 0.000 0.238 759 S C 0.413 174.768 174.600 -0.408 0.000 1.068 759 S CA 0.057 58.153 58.200 -0.173 0.000 0.926 759 S CB -0.060 63.059 63.200 -0.135 0.000 0.864 759 S HN 0.777 nan 8.310 nan 0.000 0.493 760 H N 0.152 119.213 119.070 -0.017 0.000 2.797 760 H HA 0.442 4.998 4.556 0.000 0.000 0.372 760 H C 0.652 175.940 175.328 -0.068 0.000 1.168 760 H CA -0.825 55.205 56.048 -0.031 0.000 1.163 760 H CB 1.690 31.461 29.762 0.016 0.000 1.778 760 H HN -0.070 nan 8.280 nan 0.000 0.551 761 L N 0.548 121.739 121.223 -0.055 0.000 1.997 761 L HA -0.290 4.050 4.340 0.000 0.000 0.216 761 L C 2.000 178.860 176.870 -0.016 0.000 1.074 761 L CA 1.975 56.723 54.840 -0.153 0.000 0.763 761 L CB -0.500 41.252 42.059 -0.512 0.000 0.890 761 L HN 0.731 nan 8.230 nan 0.000 0.434 762 D N -0.438 119.998 120.400 0.060 0.000 2.170 762 D HA -0.287 4.353 4.640 0.000 0.000 0.193 762 D C 1.770 178.119 176.300 0.082 0.000 1.004 762 D CA 1.573 55.625 54.000 0.088 0.000 0.860 762 D CB -0.473 40.389 40.800 0.104 0.000 0.931 762 D HN 0.525 nan 8.370 nan 0.000 0.448 763 E N 0.486 120.741 120.200 0.093 0.000 2.038 763 E HA -0.141 4.210 4.350 0.000 0.000 0.195 763 E C 2.571 179.231 176.600 0.101 0.000 1.000 763 E CA 1.048 57.510 56.400 0.103 0.000 0.803 763 E CB 0.050 29.805 29.700 0.093 0.000 0.750 763 E HN 0.183 nan 8.360 nan 0.000 0.448 764 V N 1.715 121.661 119.914 0.053 0.000 2.233 764 V HA -0.296 3.825 4.120 0.000 0.000 0.247 764 V C 2.559 178.692 176.094 0.065 0.000 1.050 764 V CA 1.670 63.995 62.300 0.041 0.000 1.010 764 V CB -0.669 31.152 31.823 -0.002 0.000 0.637 764 V HN 0.275 nan 8.190 nan 0.000 0.444 765 L N -0.176 121.073 121.223 0.044 0.000 2.043 765 L HA -0.264 4.076 4.340 0.000 0.000 0.212 765 L C 2.679 179.579 176.870 0.050 0.000 1.075 765 L CA 2.172 57.037 54.840 0.041 0.000 0.752 765 L CB -0.564 41.518 42.059 0.039 0.000 0.891 765 L HN 0.472 nan 8.230 nan 0.000 0.432 766 E N -0.718 119.522 120.200 0.068 0.000 2.110 766 E HA -0.248 4.103 4.350 0.000 0.000 0.193 766 E C 1.920 178.523 176.600 0.005 0.000 0.988 766 E CA 1.303 57.727 56.400 0.039 0.000 0.804 766 E CB 0.085 29.816 29.700 0.053 0.000 0.745 766 E HN 0.553 nan 8.360 nan 0.000 0.458 767 H N -1.563 117.511 119.070 0.006 0.000 2.525 767 H HA 0.224 4.780 4.556 0.000 0.000 0.275 767 H C 1.361 176.687 175.328 -0.004 0.000 0.984 767 H CA 1.030 57.079 56.048 0.002 0.000 1.264 767 H CB 0.571 30.335 29.762 0.005 0.000 1.432 767 H HN 0.213 nan 8.280 nan 0.000 0.549 768 A N -0.229 122.652 122.820 0.102 0.000 2.169 768 A HA 0.247 4.567 4.320 0.000 0.000 0.210 768 A C 0.557 178.154 177.584 0.022 0.000 1.168 768 A CA -0.001 52.068 52.037 0.053 0.000 0.813 768 A CB 0.341 19.366 19.000 0.040 0.000 0.861 768 A HN 0.157 nan 8.150 nan 0.000 0.481 769 L N -0.850 120.382 121.223 0.015 0.000 2.332 769 L HA 0.675 5.015 4.340 0.000 0.000 0.269 769 L C -0.053 176.810 176.870 -0.013 0.000 1.016 769 L CA -0.673 54.167 54.840 0.001 0.000 0.809 769 L CB 1.796 43.857 42.059 0.003 0.000 1.280 769 L HN 0.096 nan 8.230 nan 0.000 0.447 770 V N 0.000 119.906 119.914 -0.014 0.000 2.409 770 V HA 0.000 4.120 4.120 0.000 0.000 0.244 770 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 770 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 770 V HN 0.000 nan 8.190 nan 0.000 0.556