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 2zc5_1_D DATA FIRST_RESID 267 DATA SEQUENCE NYPAYMDNYL KEVINQVEEE TGYNLLTTGM DVYTNVDQEA QKHLWDIYNT DATA SEQUENCE DEYVAYPDDE LQVASTIVDV SNGKVIAQLG ARHQSSNVSF GINQAVETNR DATA SEQUENCE DWGSTMKPIT DYAPALEYGV YDSTATIVHD EPYNYPGTNT PVYNWDRGYF DATA SEQUENCE GNITLQYALQ QSRNVPAVET LNKVGLNRAK TFLNGLGIDY PSIHYSNAIS DATA SEQUENCE SNTTESDKKY GASSEKMAAA YAAFANGGTY YKPMYIHKVV FSDGSEKEFS DATA SEQUENCE NVGTRAMKET TAYMMTDMMK TVLSYGTGQN AYLAWLPQAG KTGTSNYTDE DATA SEQUENCE EIENHIKTSQ FVAPDELFAG YTRKYSMAVW TGYSNRLTPL VGNGLTVAAK DATA SEQUENCE VYRSMMTYLS EGSNPEDWNI PEGLYRNGEF VFKN 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 267 N HA 0.000 nan 4.740 nan 0.000 0.220 267 N C 0.000 175.556 175.510 0.076 0.000 1.280 267 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 267 N CB 0.000 38.471 38.487 -0.028 0.000 1.341 268 Y N 1.322 121.567 120.300 -0.092 0.000 2.552 268 Y HA 0.759 5.309 4.550 -0.000 0.000 0.337 268 Y C -2.907 172.890 175.900 -0.173 0.000 1.094 268 Y CA -1.600 56.428 58.100 -0.120 0.000 1.028 268 Y CB 0.161 38.567 38.460 -0.090 0.000 1.321 268 Y HN -0.040 nan 8.280 nan 0.000 0.456 269 P HA 0.334 nan 4.420 nan 0.000 0.274 269 P C 0.361 177.480 177.300 -0.301 0.000 1.246 269 P CA 0.055 62.991 63.100 -0.274 0.000 0.795 269 P CB 1.478 32.983 31.700 -0.325 0.000 1.006 270 A N 1.485 124.148 122.820 -0.263 0.000 1.898 270 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 270 A C 1.958 179.500 177.584 -0.070 0.000 1.181 270 A CA 1.483 53.427 52.037 -0.155 0.000 0.620 270 A CB -1.723 17.211 19.000 -0.111 0.000 0.819 270 A HN 0.754 nan 8.150 nan 0.000 0.442 271 Y N -2.978 117.158 120.300 -0.273 0.000 2.680 271 Y HA 0.166 4.716 4.550 -0.000 0.000 0.303 271 Y C 1.512 177.430 175.900 0.030 0.000 1.166 271 Y CA 0.635 58.632 58.100 -0.172 0.000 1.344 271 Y CB -0.212 37.980 38.460 -0.447 0.000 1.002 271 Y HN 0.136 nan 8.280 nan 0.000 0.537 272 M N 0.075 119.514 119.600 -0.268 0.000 2.308 272 M HA 0.010 4.490 4.480 -0.000 0.000 0.269 272 M C 1.356 177.704 176.300 0.079 0.000 1.040 272 M CA 0.269 55.484 55.300 -0.143 0.000 1.024 272 M CB -0.333 32.081 32.600 -0.310 0.000 1.465 272 M HN 0.441 nan 8.290 nan 0.000 0.517 273 D N 1.646 122.138 120.400 0.153 0.000 2.116 273 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 273 D C 1.149 177.566 176.300 0.195 0.000 0.998 273 D CA 1.624 55.744 54.000 0.200 0.000 0.836 273 D CB 0.095 41.008 40.800 0.189 0.000 0.951 273 D HN 0.483 nan 8.370 nan 0.000 0.449 274 N N -1.048 117.752 118.700 0.167 0.000 2.039 274 N HA -0.201 4.539 4.740 -0.000 0.000 0.193 274 N C 1.943 177.499 175.510 0.076 0.000 1.044 274 N CA 1.213 54.339 53.050 0.126 0.000 0.847 274 N CB -0.422 38.151 38.487 0.142 0.000 1.030 274 N HN 0.233 nan 8.380 nan 0.000 0.422 275 Y N 1.584 121.894 120.300 0.016 0.000 2.097 275 Y HA -0.167 4.383 4.550 -0.000 0.000 0.282 275 Y C 2.081 177.907 175.900 -0.123 0.000 1.152 275 Y CA 1.346 59.434 58.100 -0.021 0.000 1.136 275 Y CB -0.231 38.261 38.460 0.053 0.000 0.975 275 Y HN 0.038 nan 8.280 nan 0.000 0.498 276 L N 0.329 121.646 121.223 0.157 0.000 2.127 276 L HA -0.282 4.058 4.340 -0.000 0.000 0.211 276 L C 2.620 179.356 176.870 -0.224 0.000 1.089 276 L CA 1.610 56.449 54.840 -0.002 0.000 0.757 276 L CB -0.530 41.538 42.059 0.016 0.000 0.899 276 L HN 0.222 nan 8.230 nan 0.000 0.434 277 K N -0.059 120.245 120.400 -0.159 0.000 2.057 277 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 277 K C 1.942 178.322 176.600 -0.366 0.000 1.049 277 K CA 1.296 57.421 56.287 -0.270 0.000 0.931 277 K CB 0.131 32.592 32.500 -0.064 0.000 0.714 277 K HN 0.250 nan 8.250 nan 0.000 0.440 278 E N 0.515 120.427 120.200 -0.479 0.000 2.106 278 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 278 E C 2.174 178.377 176.600 -0.662 0.000 0.984 278 E CA 0.679 56.632 56.400 -0.746 0.000 0.806 278 E CB -0.376 28.436 29.700 -1.480 0.000 0.750 278 E HN 0.108 nan 8.360 nan 0.000 0.458 279 V N 1.965 121.567 119.914 -0.520 0.000 2.255 279 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 279 V C 2.463 178.397 176.094 -0.267 0.000 1.051 279 V CA 1.748 63.880 62.300 -0.280 0.000 1.018 279 V CB -0.565 31.185 31.823 -0.122 0.000 0.641 279 V HN 0.196 nan 8.190 nan 0.000 0.445 280 I N 0.385 120.762 120.570 -0.322 0.000 2.208 280 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 280 I C 2.410 178.382 176.117 -0.241 0.000 1.097 280 I CA 1.587 62.702 61.300 -0.308 0.000 1.363 280 I CB -0.613 37.122 38.000 -0.442 0.000 1.051 280 I HN 0.376 nan 8.210 nan 0.000 0.413 281 N N 0.557 119.103 118.700 -0.256 0.000 2.084 281 N HA -0.236 4.504 4.740 -0.000 0.000 0.190 281 N C 1.868 177.277 175.510 -0.168 0.000 1.030 281 N CA 1.323 54.253 53.050 -0.199 0.000 0.849 281 N CB -0.384 37.977 38.487 -0.210 0.000 1.012 281 N HN 0.455 nan 8.380 nan 0.000 0.423 282 Q N 0.605 120.289 119.800 -0.193 0.000 2.119 282 Q HA -0.046 4.294 4.340 -0.000 0.000 0.201 282 Q C 1.902 177.783 176.000 -0.198 0.000 0.972 282 Q CA 0.936 56.635 55.803 -0.173 0.000 0.847 282 Q CB 0.181 28.831 28.738 -0.146 0.000 0.903 282 Q HN 0.078 nan 8.270 nan 0.000 0.433 283 V N 0.890 120.696 119.914 -0.180 0.000 2.295 283 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 283 V C 2.224 178.295 176.094 -0.039 0.000 1.049 283 V CA 2.182 64.409 62.300 -0.121 0.000 1.024 283 V CB -0.659 31.099 31.823 -0.109 0.000 0.648 283 V HN 0.474 nan 8.190 nan 0.000 0.447 284 E N 0.793 120.958 120.200 -0.059 0.000 2.058 284 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 284 E C 2.073 178.659 176.600 -0.023 0.000 0.997 284 E CA 2.017 58.399 56.400 -0.031 0.000 0.801 284 E CB -0.306 29.355 29.700 -0.064 0.000 0.746 284 E HN 0.666 nan 8.360 nan 0.000 0.450 285 E N -0.587 119.582 120.200 -0.052 0.000 2.204 285 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 285 E C 1.774 178.369 176.600 -0.008 0.000 0.989 285 E CA 1.061 57.436 56.400 -0.041 0.000 0.824 285 E CB 0.122 29.786 29.700 -0.061 0.000 0.756 285 E HN 0.337 nan 8.360 nan 0.000 0.477 286 E N -0.677 119.524 120.200 0.002 0.000 2.175 286 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 286 E C 2.232 178.952 176.600 0.201 0.000 0.934 286 E CA 1.389 57.845 56.400 0.093 0.000 0.870 286 E CB 0.014 29.736 29.700 0.037 0.000 0.838 286 E HN 0.273 nan 8.360 nan 0.000 0.474 287 T N -2.626 112.066 114.554 0.231 0.000 3.044 287 T HA 0.242 4.592 4.350 -0.000 0.000 0.255 287 T C 1.644 176.492 174.700 0.246 0.000 1.073 287 T CA 1.187 63.498 62.100 0.351 0.000 1.125 287 T CB 0.482 69.648 68.868 0.497 0.000 0.908 287 T HN 0.276 nan 8.240 nan 0.000 0.480 288 G N 0.371 109.234 108.800 0.105 0.000 2.217 288 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 288 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 288 G C -0.151 174.664 174.900 -0.140 0.000 0.990 288 G CA 0.035 45.098 45.100 -0.060 0.000 0.627 288 G HN 0.631 nan 8.290 nan 0.000 0.522 289 Y N 1.069 121.410 120.300 0.069 0.000 2.313 289 Y HA 0.537 5.087 4.550 -0.000 0.000 0.332 289 Y C 0.591 176.485 175.900 -0.009 0.000 1.071 289 Y CA -0.687 57.442 58.100 0.049 0.000 1.169 289 Y CB 1.057 39.577 38.460 0.101 0.000 1.192 289 Y HN 0.237 nan 8.280 nan 0.000 0.487 290 N N 3.147 121.913 118.700 0.109 0.000 2.430 290 N HA 0.080 4.820 4.740 -0.000 0.000 0.265 290 N C 0.454 175.975 175.510 0.017 0.000 1.100 290 N CA -0.491 52.572 53.050 0.020 0.000 0.961 290 N CB 0.773 39.253 38.487 -0.013 0.000 1.075 290 N HN 0.644 nan 8.380 nan 0.000 0.478 291 L N 2.492 123.686 121.223 -0.048 0.000 2.549 291 L HA 0.116 4.456 4.340 -0.000 0.000 0.229 291 L C 0.949 177.774 176.870 -0.075 0.000 1.158 291 L CA 1.247 56.041 54.840 -0.077 0.000 0.842 291 L CB -0.493 41.487 42.059 -0.131 0.000 0.952 291 L HN 0.603 nan 8.230 nan 0.000 0.452 292 L N -0.138 121.044 121.223 -0.067 0.000 2.249 292 L HA 0.046 4.386 4.340 -0.000 0.000 0.207 292 L C 2.087 178.954 176.870 -0.006 0.000 1.090 292 L CA 1.173 55.987 54.840 -0.044 0.000 0.802 292 L CB -0.354 41.674 42.059 -0.052 0.000 0.947 292 L HN 0.593 nan 8.230 nan 0.000 0.453 293 T N -5.170 109.389 114.554 0.009 0.000 3.129 293 T HA 0.165 4.515 4.350 -0.000 0.000 0.267 293 T C 0.344 175.073 174.700 0.048 0.000 1.018 293 T CA -0.208 61.909 62.100 0.028 0.000 0.903 293 T CB 0.156 69.043 68.868 0.032 0.000 1.067 293 T HN -0.045 nan 8.240 nan 0.000 0.549 294 T N 1.519 116.098 114.554 0.042 0.000 2.949 294 T HA 0.610 4.960 4.350 -0.000 0.000 0.300 294 T C 0.332 175.020 174.700 -0.020 0.000 0.988 294 T CA -0.805 61.322 62.100 0.044 0.000 0.993 294 T CB 1.326 70.269 68.868 0.125 0.000 0.984 294 T HN 0.371 nan 8.240 nan 0.000 0.442 295 G N 4.202 112.988 108.800 -0.023 0.000 2.299 295 G HA2 0.524 4.484 3.960 -0.000 0.000 0.256 295 G HA3 0.524 4.484 3.960 -0.000 0.000 0.256 295 G C -0.120 174.731 174.900 -0.083 0.000 1.259 295 G CA -0.178 44.895 45.100 -0.045 0.000 0.943 295 G HN 0.825 nan 8.290 nan 0.000 0.479 296 M N 0.861 120.389 119.600 -0.119 0.000 2.643 296 M HA 0.413 4.893 4.480 -0.000 0.000 0.276 296 M C -2.080 174.118 176.300 -0.170 0.000 1.200 296 M CA -1.107 54.087 55.300 -0.176 0.000 0.863 296 M CB 2.050 34.450 32.600 -0.334 0.000 1.711 296 M HN 0.153 nan 8.290 nan 0.000 0.492 297 D N 2.221 122.525 120.400 -0.161 0.000 2.232 297 D HA 0.562 5.202 4.640 -0.000 0.000 0.242 297 D C -0.876 175.272 176.300 -0.254 0.000 1.093 297 D CA -0.174 53.701 54.000 -0.208 0.000 0.845 297 D CB 2.485 43.206 40.800 -0.131 0.000 1.124 297 D HN 0.438 nan 8.370 nan 0.000 0.467 298 V N 3.220 122.915 119.914 -0.365 0.000 2.409 298 V HA 0.229 4.349 4.120 -0.000 0.000 0.291 298 V C -0.873 174.992 176.094 -0.382 0.000 1.020 298 V CA -0.832 61.313 62.300 -0.259 0.000 0.848 298 V CB 0.799 32.515 31.823 -0.180 0.000 0.990 298 V HN 0.367 nan 8.190 nan 0.000 0.430 299 Y N 3.119 123.329 120.300 -0.149 0.000 2.417 299 Y HA 0.489 5.039 4.550 -0.000 0.000 0.336 299 Y C 1.137 176.924 175.900 -0.188 0.000 0.961 299 Y CA -0.582 57.402 58.100 -0.192 0.000 1.215 299 Y CB 1.421 39.690 38.460 -0.319 0.000 1.120 299 Y HN 0.774 nan 8.280 nan 0.000 0.499 300 T N -1.997 112.629 114.554 0.119 0.000 2.849 300 T HA 0.238 4.588 4.350 -0.000 0.000 0.276 300 T C 0.745 175.655 174.700 0.351 0.000 0.971 300 T CA -0.740 61.497 62.100 0.227 0.000 0.949 300 T CB 0.953 69.943 68.868 0.204 0.000 1.093 300 T HN 0.457 nan 8.240 nan 0.000 0.545 301 N N -0.548 118.362 118.700 0.350 0.000 2.254 301 N HA 0.124 4.864 4.740 -0.000 0.000 0.190 301 N C 0.260 175.860 175.510 0.151 0.000 1.107 301 N CA -0.112 53.095 53.050 0.262 0.000 0.869 301 N CB 0.080 38.708 38.487 0.235 0.000 0.983 301 N HN 0.488 nan 8.380 nan 0.000 0.487 302 V N 2.023 121.940 119.914 0.005 0.000 2.599 302 V HA -0.052 4.068 4.120 -0.000 0.000 0.300 302 V C -0.195 175.838 176.094 -0.101 0.000 1.034 302 V CA -0.140 61.992 62.300 -0.280 0.000 1.115 302 V CB 0.608 31.849 31.823 -0.970 0.000 0.934 302 V HN 0.089 nan 8.190 nan 0.000 0.485 303 D N 4.903 125.273 120.400 -0.051 0.000 2.365 303 D HA 0.135 4.775 4.640 -0.000 0.000 0.237 303 D C 0.792 177.090 176.300 -0.003 0.000 1.190 303 D CA 0.251 54.247 54.000 -0.006 0.000 0.867 303 D CB 1.453 42.262 40.800 0.015 0.000 1.050 303 D HN 0.750 nan 8.370 nan 0.000 0.491 304 Q N 3.174 122.983 119.800 0.015 0.000 2.061 304 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 304 Q C 0.948 176.972 176.000 0.040 0.000 0.984 304 Q CA 1.241 57.082 55.803 0.064 0.000 0.846 304 Q CB 0.275 29.061 28.738 0.080 0.000 0.902 304 Q HN 0.512 nan 8.270 nan 0.000 0.421 305 E N 0.177 120.402 120.200 0.042 0.000 2.110 305 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 305 E C 1.860 178.498 176.600 0.062 0.000 0.988 305 E CA 1.043 57.478 56.400 0.058 0.000 0.804 305 E CB -0.236 29.541 29.700 0.128 0.000 0.745 305 E HN 0.494 nan 8.360 nan 0.000 0.458 306 A N 1.469 124.356 122.820 0.111 0.000 1.877 306 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 306 A C 2.172 179.733 177.584 -0.038 0.000 1.186 306 A CA 1.210 53.294 52.037 0.078 0.000 0.620 306 A CB -0.364 18.694 19.000 0.098 0.000 0.822 306 A HN 0.100 nan 8.150 nan 0.000 0.443 307 Q N 0.052 119.855 119.800 0.005 0.000 2.045 307 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 307 Q C 2.062 178.041 176.000 -0.036 0.000 0.991 307 Q CA 2.016 57.849 55.803 0.049 0.000 0.851 307 Q CB -0.370 28.485 28.738 0.194 0.000 0.911 307 Q HN 0.728 nan 8.270 nan 0.000 0.418 308 K N -0.723 119.539 120.400 -0.230 0.000 2.097 308 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 308 K C 2.052 178.553 176.600 -0.165 0.000 1.049 308 K CA 1.255 57.308 56.287 -0.390 0.000 0.933 308 K CB -0.267 31.926 32.500 -0.513 0.000 0.717 308 K HN 0.265 nan 8.250 nan 0.000 0.442 309 H N 0.525 119.395 119.070 -0.334 0.000 2.389 309 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 309 H C 1.847 176.951 175.328 -0.374 0.000 1.081 309 H CA 1.014 56.767 56.048 -0.492 0.000 1.345 309 H CB 0.080 29.158 29.762 -1.139 0.000 1.393 309 H HN 0.007 nan 8.280 nan 0.000 0.520 310 L N -0.883 120.215 121.223 -0.209 0.000 2.056 310 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 310 L C 2.008 178.769 176.870 -0.182 0.000 1.078 310 L CA 1.580 56.310 54.840 -0.184 0.000 0.749 310 L CB -0.644 41.321 42.059 -0.157 0.000 0.901 310 L HN 0.440 nan 8.230 nan 0.000 0.433 311 W N 0.410 121.544 121.300 -0.278 0.000 2.374 311 W HA -0.204 4.456 4.660 0.000 0.000 0.288 311 W C 2.106 178.562 176.519 -0.106 0.000 1.218 311 W CA 1.628 58.859 57.345 -0.189 0.000 1.245 311 W CB 0.012 29.391 29.460 -0.134 0.000 1.126 311 W HN 0.209 nan 8.180 nan 0.000 0.545 312 D N 0.043 120.497 120.400 0.089 0.000 2.084 312 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 312 D C 2.167 178.486 176.300 0.032 0.000 0.985 312 D CA 1.977 56.010 54.000 0.055 0.000 0.826 312 D CB -0.686 40.111 40.800 -0.005 0.000 0.978 312 D HN 0.169 nan 8.370 nan 0.000 0.456 313 I N 0.070 120.556 120.570 -0.140 0.000 2.208 313 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 313 I C 2.123 178.393 176.117 0.256 0.000 1.097 313 I CA 1.033 62.351 61.300 0.029 0.000 1.363 313 I CB -0.278 37.665 38.000 -0.095 0.000 1.051 313 I HN 0.032 nan 8.210 nan 0.000 0.413 314 Y N 1.119 121.354 120.300 -0.109 0.000 2.145 314 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 314 Y C 2.367 178.021 175.900 -0.409 0.000 1.145 314 Y CA 1.348 59.318 58.100 -0.217 0.000 1.148 314 Y CB -0.434 37.848 38.460 -0.297 0.000 0.981 314 Y HN 0.270 nan 8.280 nan 0.000 0.507 315 N N -1.363 117.124 118.700 -0.356 0.000 2.273 315 N HA 0.025 4.765 4.740 -0.000 0.000 0.192 315 N C 0.465 175.813 175.510 -0.269 0.000 1.132 315 N CA 0.754 53.437 53.050 -0.612 0.000 0.887 315 N CB 0.268 37.958 38.487 -1.327 0.000 1.048 315 N HN 0.284 nan 8.380 nan 0.000 0.490 316 T N -2.467 112.046 114.554 -0.069 0.000 2.934 316 T HA 0.383 4.733 4.350 -0.000 0.000 0.283 316 T C 0.823 175.602 174.700 0.132 0.000 1.005 316 T CA -0.057 62.072 62.100 0.049 0.000 1.041 316 T CB 1.450 70.364 68.868 0.076 0.000 1.042 316 T HN 0.109 nan 8.240 nan 0.000 0.505 317 D N -0.253 120.203 120.400 0.093 0.000 2.378 317 D HA 0.014 4.654 4.640 -0.000 0.000 0.227 317 D C 1.496 177.802 176.300 0.011 0.000 1.012 317 D CA 0.668 54.722 54.000 0.089 0.000 0.905 317 D CB -0.505 40.325 40.800 0.050 0.000 0.895 317 D HN 0.819 nan 8.370 nan 0.000 0.532 318 E N -1.634 118.531 120.200 -0.058 0.000 2.112 318 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 318 E C 0.953 177.305 176.600 -0.413 0.000 0.979 318 E CA 0.809 57.028 56.400 -0.301 0.000 0.814 318 E CB 0.106 29.491 29.700 -0.525 0.000 0.762 318 E HN 0.801 nan 8.360 nan 0.000 0.460 319 Y N -0.865 119.436 120.300 0.001 0.000 2.472 319 Y HA 0.155 4.705 4.550 -0.000 0.000 0.288 319 Y C 0.762 176.614 175.900 -0.080 0.000 1.154 319 Y CA -0.106 57.979 58.100 -0.024 0.000 1.238 319 Y CB 0.691 39.132 38.460 -0.030 0.000 1.287 319 Y HN -0.241 nan 8.280 nan 0.000 0.524 320 V N 0.524 120.436 119.914 -0.003 0.000 2.581 320 V HA 0.635 4.755 4.120 -0.000 0.000 0.303 320 V C -0.272 175.562 176.094 -0.434 0.000 1.041 320 V CA -1.468 60.632 62.300 -0.333 0.000 0.907 320 V CB 1.427 32.838 31.823 -0.686 0.000 0.994 320 V HN 0.179 nan 8.190 nan 0.000 0.442 321 A N 4.346 126.955 122.820 -0.351 0.000 2.671 321 A HA 0.526 4.846 4.320 -0.000 0.000 0.306 321 A C -0.618 176.792 177.584 -0.289 0.000 1.473 321 A CA -0.065 51.837 52.037 -0.226 0.000 1.155 321 A CB -0.713 18.211 19.000 -0.127 0.000 1.123 321 A HN 0.701 nan 8.150 nan 0.000 0.545 322 Y N 3.196 123.467 120.300 -0.048 0.000 2.319 322 Y HA 0.283 4.833 4.550 0.000 0.000 0.328 322 Y C -0.617 175.251 175.900 -0.053 0.000 1.133 322 Y CA -1.487 56.572 58.100 -0.068 0.000 1.265 322 Y CB 0.686 39.096 38.460 -0.083 0.000 1.218 322 Y HN 0.601 nan 8.280 nan 0.000 0.508 323 P HA -0.078 nan 4.420 nan 0.000 0.226 323 P C -0.852 176.489 177.300 0.069 0.000 1.153 323 P CA 1.279 64.421 63.100 0.070 0.000 0.777 323 P CB 0.315 32.062 31.700 0.079 0.000 0.794 324 D N -2.920 117.521 120.400 0.067 0.000 2.879 324 D HA 0.096 4.736 4.640 -0.000 0.000 0.346 324 D C -0.463 175.779 176.300 -0.098 0.000 1.390 324 D CA -0.625 53.379 54.000 0.008 0.000 0.838 324 D CB -0.460 40.373 40.800 0.055 0.000 1.416 324 D HN -0.377 nan 8.370 nan 0.000 0.493 325 D N -0.812 119.483 120.400 -0.175 0.000 2.349 325 D HA 0.029 4.669 4.640 -0.000 0.000 0.214 325 D C 0.750 176.944 176.300 -0.176 0.000 1.063 325 D CA 0.303 54.079 54.000 -0.373 0.000 0.847 325 D CB 0.386 40.873 40.800 -0.521 0.000 0.933 325 D HN 0.350 nan 8.370 nan 0.000 0.513 326 E N 0.560 120.750 120.200 -0.018 0.000 2.250 326 E HA 0.009 4.359 4.350 -0.000 0.000 0.192 326 E C 1.323 177.955 176.600 0.052 0.000 0.986 326 E CA -0.191 56.279 56.400 0.117 0.000 0.849 326 E CB 0.291 30.152 29.700 0.268 0.000 0.797 326 E HN 0.265 nan 8.360 nan 0.000 0.482 327 L N 2.727 123.856 121.223 -0.158 0.000 2.499 327 L HA -0.037 4.303 4.340 -0.000 0.000 0.273 327 L C -0.019 176.628 176.870 -0.372 0.000 1.195 327 L CA 0.243 54.738 54.840 -0.574 0.000 0.882 327 L CB 0.426 42.207 42.059 -0.463 0.000 1.133 327 L HN -0.122 nan 8.230 nan 0.000 0.483 328 Q N 4.012 123.577 119.800 -0.390 0.000 2.274 328 Q HA 0.528 4.868 4.340 -0.000 0.000 0.260 328 Q C -1.042 174.793 176.000 -0.275 0.000 0.974 328 Q CA -0.576 55.124 55.803 -0.171 0.000 0.876 328 Q CB 2.362 31.177 28.738 0.129 0.000 1.297 328 Q HN 0.484 nan 8.270 nan 0.000 0.446 329 V N 0.562 120.376 119.914 -0.167 0.000 2.680 329 V HA 0.878 4.998 4.120 -0.000 0.000 0.309 329 V C -0.678 175.580 176.094 0.273 0.000 1.052 329 V CA -0.917 61.281 62.300 -0.171 0.000 0.908 329 V CB 1.846 33.241 31.823 -0.712 0.000 1.001 329 V HN 0.828 nan 8.190 nan 0.000 0.431 330 A N 3.087 126.240 122.820 0.555 0.000 2.393 330 A HA 0.983 5.303 4.320 -0.000 0.000 0.306 330 A C -0.327 177.581 177.584 0.540 0.000 1.050 330 A CA -0.218 52.157 52.037 0.563 0.000 0.724 330 A CB 1.899 21.166 19.000 0.446 0.000 1.248 330 A HN 1.314 nan 8.150 nan 0.000 0.424 331 S N 0.417 116.422 115.700 0.508 0.000 2.596 331 S HA 0.892 5.362 4.470 -0.000 0.000 0.270 331 S C -0.774 174.029 174.600 0.339 0.000 1.155 331 S CA -0.577 57.890 58.200 0.445 0.000 0.827 331 S CB 1.834 65.312 63.200 0.463 0.000 1.130 331 S HN 0.911 nan 8.310 nan 0.000 0.467 332 T N 1.374 116.110 114.554 0.304 0.000 2.952 332 T HA 0.611 4.961 4.350 -0.000 0.000 0.305 332 T C -1.306 173.534 174.700 0.232 0.000 1.064 332 T CA -0.337 61.907 62.100 0.240 0.000 1.008 332 T CB 0.936 69.918 68.868 0.191 0.000 1.078 332 T HN 0.592 nan 8.240 nan 0.000 0.459 333 I N 2.750 123.443 120.570 0.206 0.000 2.389 333 I HA 0.520 4.690 4.170 -0.000 0.000 0.288 333 I C -0.568 175.657 176.117 0.180 0.000 0.999 333 I CA -0.649 60.771 61.300 0.201 0.000 1.129 333 I CB 1.847 39.935 38.000 0.146 0.000 1.288 333 I HN 0.311 nan 8.210 nan 0.000 0.444 334 V N 5.006 125.045 119.914 0.209 0.000 2.448 334 V HA 0.301 4.421 4.120 -0.000 0.000 0.295 334 V C -0.206 176.036 176.094 0.245 0.000 1.025 334 V CA -0.824 61.574 62.300 0.163 0.000 0.859 334 V CB 1.895 33.778 31.823 0.099 0.000 0.988 334 V HN 0.677 nan 8.190 nan 0.000 0.431 335 D N 3.507 124.037 120.400 0.216 0.000 2.417 335 D HA 0.046 4.686 4.640 -0.000 0.000 0.250 335 D C 0.839 177.153 176.300 0.023 0.000 1.166 335 D CA 0.135 54.236 54.000 0.168 0.000 0.881 335 D CB 1.988 42.856 40.800 0.113 0.000 1.164 335 D HN 0.276 nan 8.370 nan 0.000 0.467 336 V N 3.465 123.380 119.914 0.001 0.000 3.217 336 V HA -0.138 3.982 4.120 -0.000 0.000 0.264 336 V C 2.215 178.318 176.094 0.015 0.000 1.135 336 V CA 1.539 63.863 62.300 0.040 0.000 1.142 336 V CB -0.414 31.457 31.823 0.082 0.000 0.754 336 V HN 0.680 nan 8.190 nan 0.000 0.484 337 S N 0.424 116.061 115.700 -0.106 0.000 2.548 337 S HA 0.005 4.475 4.470 -0.000 0.000 0.215 337 S C 1.139 175.414 174.600 -0.542 0.000 0.976 337 S CA 0.656 58.764 58.200 -0.152 0.000 0.908 337 S CB -0.301 62.819 63.200 -0.134 0.000 0.781 337 S HN 0.876 nan 8.310 nan 0.000 0.519 338 N N -1.360 116.889 118.700 -0.753 0.000 1.893 338 N HA 0.186 4.926 4.740 -0.000 0.000 0.232 338 N C 1.047 176.079 175.510 -0.795 0.000 1.392 338 N CA 0.110 52.515 53.050 -1.074 0.000 0.801 338 N CB 0.005 38.197 38.487 -0.492 0.000 1.084 338 N HN 0.498 nan 8.380 nan 0.000 0.479 339 G N 1.802 110.361 108.800 -0.401 0.000 2.143 339 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.248 339 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.248 339 G C -0.405 174.392 174.900 -0.173 0.000 0.991 339 G CA 0.123 45.113 45.100 -0.184 0.000 0.689 339 G HN 0.342 nan 8.290 nan 0.000 0.522 340 K N 0.664 120.976 120.400 -0.147 0.000 2.383 340 K HA 0.393 4.713 4.320 -0.000 0.000 0.286 340 K C 0.746 177.319 176.600 -0.046 0.000 1.051 340 K CA -0.432 55.799 56.287 -0.093 0.000 0.974 340 K CB 1.510 33.984 32.500 -0.045 0.000 0.968 340 K HN 0.087 nan 8.250 nan 0.000 0.475 341 V N 5.963 125.800 119.914 -0.129 0.000 2.479 341 V HA -0.016 4.104 4.120 -0.000 0.000 0.281 341 V C 1.335 177.557 176.094 0.214 0.000 1.031 341 V CA 0.202 62.477 62.300 -0.042 0.000 1.038 341 V CB 0.073 31.678 31.823 -0.363 0.000 0.981 341 V HN 0.740 nan 8.190 nan 0.000 0.478 342 I N 2.187 122.881 120.570 0.207 0.000 3.939 342 I HA 0.717 4.887 4.170 -0.000 0.000 0.313 342 I C 0.777 176.983 176.117 0.147 0.000 1.274 342 I CA 0.360 61.758 61.300 0.162 0.000 1.301 342 I CB 0.447 38.499 38.000 0.087 0.000 1.105 342 I HN 0.531 nan 8.210 nan 0.000 0.427 343 A N 0.854 123.805 122.820 0.220 0.000 2.549 343 A HA 0.783 5.103 4.320 -0.000 0.000 0.297 343 A C -1.160 176.605 177.584 0.303 0.000 1.061 343 A CA -0.369 51.795 52.037 0.211 0.000 0.690 343 A CB 1.652 20.712 19.000 0.100 0.000 1.287 343 A HN 0.327 nan 8.150 nan 0.000 0.402 344 Q N 0.645 120.647 119.800 0.336 0.000 2.327 344 Q HA 0.612 4.952 4.340 -0.000 0.000 0.265 344 Q C -2.573 173.545 176.000 0.196 0.000 0.993 344 Q CA -0.561 55.413 55.803 0.285 0.000 0.885 344 Q CB 2.026 30.962 28.738 0.330 0.000 1.379 344 Q HN 0.738 nan 8.270 nan 0.000 0.408 345 L N 2.277 123.573 121.223 0.121 0.000 2.505 345 L HA 0.645 4.985 4.340 -0.000 0.000 0.266 345 L C 0.242 177.259 176.870 0.246 0.000 0.954 345 L CA 0.244 55.117 54.840 0.056 0.000 0.852 345 L CB 2.221 44.052 42.059 -0.381 0.000 1.282 345 L HN 0.769 nan 8.230 nan 0.000 0.403 346 G N 2.188 111.138 108.800 0.251 0.000 3.159 346 G HA2 0.616 4.576 3.960 -0.000 0.000 0.232 346 G HA3 0.616 4.576 3.960 -0.000 0.000 0.232 346 G C 0.081 175.158 174.900 0.294 0.000 1.116 346 G CA 0.679 45.938 45.100 0.266 0.000 0.767 346 G HN 0.833 nan 8.290 nan 0.000 0.547 347 A N 0.205 123.227 122.820 0.337 0.000 2.610 347 A HA 0.879 5.199 4.320 -0.000 0.000 0.291 347 A C -0.965 176.790 177.584 0.284 0.000 1.086 347 A CA -0.971 51.228 52.037 0.271 0.000 0.677 347 A CB 1.346 20.456 19.000 0.183 0.000 1.278 347 A HN 0.583 nan 8.150 nan 0.000 0.414 348 R N -0.076 120.510 120.500 0.145 0.000 2.707 348 R HA 0.677 5.017 4.340 -0.000 0.000 0.272 348 R C -0.632 175.687 176.300 0.033 0.000 1.011 348 R CA -0.590 55.527 56.100 0.028 0.000 0.893 348 R CB 0.771 31.024 30.300 -0.080 0.000 1.233 348 R HN 0.845 nan 8.270 nan 0.000 0.464 349 H N 0.106 119.099 119.070 -0.127 0.000 2.655 349 H HA -0.167 4.389 4.556 -0.000 0.000 0.313 349 H C -0.425 174.900 175.328 -0.006 0.000 1.141 349 H CA 1.323 57.323 56.048 -0.080 0.000 1.138 349 H CB -0.638 29.059 29.762 -0.107 0.000 1.446 349 H HN 0.704 nan 8.280 nan 0.000 0.415 350 Q N 0.442 120.293 119.800 0.085 0.000 2.268 350 Q HA 0.170 4.510 4.340 -0.000 0.000 0.289 350 Q C 0.210 176.264 176.000 0.089 0.000 0.893 350 Q CA -0.047 55.813 55.803 0.095 0.000 1.057 350 Q CB 0.556 29.357 28.738 0.105 0.000 1.173 350 Q HN 0.273 nan 8.270 nan 0.000 0.449 351 S N 0.727 116.479 115.700 0.087 0.000 2.962 351 S HA 0.193 4.663 4.470 -0.000 0.000 0.320 351 S C -0.571 174.062 174.600 0.055 0.000 1.186 351 S CA 0.050 58.297 58.200 0.078 0.000 1.180 351 S CB -0.673 62.577 63.200 0.084 0.000 1.491 351 S HN 0.463 nan 8.310 nan 0.000 0.556 352 S N 3.897 119.623 115.700 0.044 0.000 2.548 352 S HA 0.443 4.913 4.470 -0.000 0.000 0.286 352 S C -0.497 174.108 174.600 0.009 0.000 1.098 352 S CA -1.107 57.111 58.200 0.030 0.000 0.930 352 S CB 1.057 64.279 63.200 0.037 0.000 1.070 352 S HN 0.490 nan 8.310 nan 0.000 0.480 353 N N 1.538 120.238 118.700 0.001 0.000 3.027 353 N HA 0.173 4.913 4.740 -0.000 0.000 0.309 353 N C -0.985 174.517 175.510 -0.013 0.000 1.222 353 N CA 0.225 53.265 53.050 -0.017 0.000 1.187 353 N CB 0.501 38.979 38.487 -0.015 0.000 1.458 353 N HN 0.568 nan 8.380 nan 0.000 0.535 354 V N 1.006 120.912 119.914 -0.014 0.000 2.509 354 V HA 0.225 4.345 4.120 -0.000 0.000 0.289 354 V C -0.416 175.662 176.094 -0.027 0.000 1.026 354 V CA -0.719 61.578 62.300 -0.005 0.000 0.872 354 V CB 1.356 33.191 31.823 0.020 0.000 1.017 354 V HN 0.379 nan 8.190 nan 0.000 0.436 355 S N 5.747 121.411 115.700 -0.059 0.000 2.523 355 S HA 0.651 5.121 4.470 -0.000 0.000 0.275 355 S C -0.003 174.530 174.600 -0.113 0.000 1.281 355 S CA -0.282 57.807 58.200 -0.185 0.000 1.050 355 S CB 0.093 63.153 63.200 -0.235 0.000 0.937 355 S HN 1.200 nan 8.310 nan 0.000 0.492 356 F N 0.114 120.119 119.950 0.091 0.000 3.040 356 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 356 F C 1.351 177.156 175.800 0.007 0.000 0.948 356 F CA 0.089 58.094 58.000 0.007 0.000 1.022 356 F CB -2.041 36.929 39.000 -0.049 0.000 1.023 356 F HN 0.956 nan 8.300 nan 0.000 0.742 357 G N 0.331 109.215 108.800 0.139 0.000 2.467 357 G HA2 0.381 4.341 3.960 -0.000 0.000 0.243 357 G HA3 0.381 4.341 3.960 -0.000 0.000 0.243 357 G C 0.271 175.218 174.900 0.078 0.000 1.521 357 G CA -0.558 44.598 45.100 0.093 0.000 1.055 357 G HN 0.172 nan 8.290 nan 0.000 0.553 358 I N 1.245 121.850 120.570 0.058 0.000 2.416 358 I HA 0.128 4.298 4.170 -0.000 0.000 0.288 358 I C -0.164 175.978 176.117 0.043 0.000 1.051 358 I CA -0.866 60.457 61.300 0.039 0.000 1.375 358 I CB 0.596 38.613 38.000 0.029 0.000 1.407 358 I HN 0.269 nan 8.210 nan 0.000 0.516 359 N N 5.151 123.867 118.700 0.026 0.000 2.527 359 N HA 0.100 4.840 4.740 -0.000 0.000 0.236 359 N C 0.719 176.237 175.510 0.013 0.000 0.999 359 N CA -0.208 52.861 53.050 0.031 0.000 0.935 359 N CB 0.903 39.397 38.487 0.011 0.000 1.132 359 N HN 0.378 nan 8.380 nan 0.000 0.511 360 Q N 3.457 123.264 119.800 0.011 0.000 2.170 360 Q HA 0.018 4.358 4.340 -0.000 0.000 0.203 360 Q C 1.566 177.549 176.000 -0.029 0.000 0.976 360 Q CA 1.843 57.607 55.803 -0.065 0.000 0.858 360 Q CB -0.220 28.429 28.738 -0.148 0.000 0.907 360 Q HN 0.732 nan 8.270 nan 0.000 0.433 361 A N -0.484 122.375 122.820 0.065 0.000 2.032 361 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 361 A C 1.960 179.600 177.584 0.093 0.000 1.165 361 A CA 1.957 54.072 52.037 0.130 0.000 0.645 361 A CB -0.679 18.424 19.000 0.172 0.000 0.807 361 A HN 0.441 nan 8.150 nan 0.000 0.453 362 V N -4.103 115.836 119.914 0.041 0.000 3.431 362 V HA 0.185 4.305 4.120 -0.000 0.000 0.253 362 V C 0.415 176.506 176.094 -0.006 0.000 1.184 362 V CA -0.148 62.163 62.300 0.019 0.000 1.104 362 V CB -0.367 31.454 31.823 -0.003 0.000 0.799 362 V HN 0.256 nan 8.190 nan 0.000 0.462 363 E N 2.490 122.681 120.200 -0.016 0.000 2.390 363 E HA 0.233 4.583 4.350 -0.000 0.000 0.261 363 E C 0.927 177.523 176.600 -0.007 0.000 1.076 363 E CA 0.936 57.322 56.400 -0.024 0.000 0.905 363 E CB 1.495 31.168 29.700 -0.045 0.000 0.984 363 E HN 0.643 nan 8.360 nan 0.000 0.427 364 T N -1.703 112.859 114.554 0.014 0.000 3.132 364 T HA -0.002 4.348 4.350 -0.000 0.000 0.274 364 T C 0.635 175.387 174.700 0.087 0.000 1.011 364 T CA -0.481 61.656 62.100 0.061 0.000 0.899 364 T CB -0.175 68.723 68.868 0.050 0.000 1.089 364 T HN 0.276 nan 8.240 nan 0.000 0.543 365 N N 1.521 120.243 118.700 0.037 0.000 2.571 365 N HA -0.013 4.727 4.740 -0.000 0.000 0.189 365 N C 0.192 175.729 175.510 0.045 0.000 1.154 365 N CA -0.007 53.068 53.050 0.042 0.000 0.907 365 N CB -0.149 38.348 38.487 0.017 0.000 0.977 365 N HN 0.238 nan 8.380 nan 0.000 0.449 366 R N 0.574 121.099 120.500 0.043 0.000 2.562 366 R HA 0.223 4.563 4.340 -0.000 0.000 0.298 366 R C -1.074 175.333 176.300 0.178 0.000 0.961 366 R CA -0.806 55.330 56.100 0.060 0.000 0.881 366 R CB 1.071 31.312 30.300 -0.099 0.000 1.159 366 R HN 0.087 nan 8.270 nan 0.000 0.450 367 D N 0.821 121.313 120.400 0.154 0.000 2.417 367 D HA -0.026 4.614 4.640 -0.000 0.000 0.250 367 D C 0.068 176.471 176.300 0.171 0.000 1.166 367 D CA 0.070 54.185 54.000 0.192 0.000 0.881 367 D CB 0.483 41.351 40.800 0.114 0.000 1.164 367 D HN 0.408 nan 8.370 nan 0.000 0.467 368 W N 3.764 125.156 121.300 0.153 0.000 3.353 368 W HA 0.275 4.935 4.660 -0.000 0.000 0.304 368 W C 1.752 178.352 176.519 0.134 0.000 1.273 368 W CA 0.443 57.885 57.345 0.160 0.000 1.773 368 W CB -0.249 29.306 29.460 0.159 0.000 1.095 368 W HN 0.785 nan 8.180 nan 0.000 0.676 369 G N 0.724 109.668 108.800 0.240 0.000 2.634 369 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.309 369 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.309 369 G C 1.299 176.314 174.900 0.191 0.000 1.265 369 G CA 0.931 46.130 45.100 0.165 0.000 0.998 369 G HN 0.113 nan 8.290 nan 0.000 0.551 370 S N 0.854 116.644 115.700 0.150 0.000 2.481 370 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 370 S C 2.465 177.176 174.600 0.186 0.000 0.996 370 S CA 2.124 60.413 58.200 0.149 0.000 0.942 370 S CB -0.409 62.856 63.200 0.108 0.000 0.768 370 S HN 1.499 nan 8.310 nan 0.000 0.520 371 T N -0.024 114.670 114.554 0.234 0.000 3.098 371 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 371 T C 1.568 176.505 174.700 0.395 0.000 1.145 371 T CA 0.577 62.865 62.100 0.313 0.000 1.092 371 T CB -0.334 68.743 68.868 0.348 0.000 0.908 371 T HN 0.165 nan 8.240 nan 0.000 0.526 372 M N 1.161 120.950 119.600 0.315 0.000 2.288 372 M HA 0.200 4.680 4.480 -0.000 0.000 0.266 372 M C 2.126 178.540 176.300 0.190 0.000 1.072 372 M CA 0.925 56.387 55.300 0.269 0.000 1.132 372 M CB -0.905 31.850 32.600 0.258 0.000 1.386 372 M HN 0.329 nan 8.290 nan 0.000 0.432 373 K N 0.390 120.874 120.400 0.140 0.000 2.052 373 K HA -0.208 4.112 4.320 -0.000 0.000 0.215 373 K C -0.492 176.109 176.600 0.002 0.000 1.053 373 K CA 1.828 58.115 56.287 -0.000 0.000 0.934 373 K CB -1.719 30.808 32.500 0.044 0.000 0.717 373 K HN 0.229 nan 8.250 nan 0.000 0.450 374 P HA -0.188 nan 4.420 nan 0.000 0.215 374 P C 1.513 178.954 177.300 0.235 0.000 1.157 374 P CA 1.446 64.630 63.100 0.141 0.000 0.874 374 P CB -0.179 31.517 31.700 -0.007 0.000 0.790 375 I N -5.374 115.345 120.570 0.247 0.000 3.226 375 I HA 0.023 4.193 4.170 -0.000 0.000 0.277 375 I C 1.197 177.491 176.117 0.295 0.000 1.243 375 I CA 1.224 62.706 61.300 0.303 0.000 1.459 375 I CB -0.897 37.179 38.000 0.127 0.000 1.093 375 I HN -0.171 nan 8.210 nan 0.000 0.453 376 T N 0.278 114.937 114.554 0.174 0.000 3.042 376 T HA 0.105 4.455 4.350 -0.000 0.000 0.245 376 T C 1.162 175.875 174.700 0.023 0.000 1.029 376 T CA 0.773 62.955 62.100 0.137 0.000 1.120 376 T CB 0.112 69.064 68.868 0.140 0.000 0.917 376 T HN 0.384 nan 8.240 nan 0.000 0.467 377 D N -0.146 120.194 120.400 -0.100 0.000 3.105 377 D HA 0.142 4.782 4.640 -0.000 0.000 0.291 377 D C 1.806 177.985 176.300 -0.201 0.000 1.218 377 D CA 0.509 54.366 54.000 -0.239 0.000 1.029 377 D CB -0.328 40.169 40.800 -0.505 0.000 1.207 377 D HN 0.358 nan 8.370 nan 0.000 0.437 378 Y N 1.921 122.219 120.300 -0.004 0.000 2.243 378 Y HA 0.051 4.601 4.550 0.000 0.000 0.293 378 Y C 2.663 178.509 175.900 -0.089 0.000 1.124 378 Y CA 0.677 58.761 58.100 -0.027 0.000 1.159 378 Y CB -0.131 38.327 38.460 -0.003 0.000 1.008 378 Y HN -0.057 nan 8.280 nan 0.000 0.527 379 A N 0.755 123.616 122.820 0.067 0.000 1.877 379 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 379 A C -0.341 176.964 177.584 -0.465 0.000 1.186 379 A CA 1.520 53.529 52.037 -0.046 0.000 0.620 379 A CB -1.794 17.374 19.000 0.279 0.000 0.822 379 A HN 0.255 nan 8.150 nan 0.000 0.443 380 P HA -0.115 nan 4.420 nan 0.000 0.216 380 P C 1.737 178.934 177.300 -0.172 0.000 1.150 380 P CA 1.865 64.567 63.100 -0.664 0.000 0.837 380 P CB -0.127 31.354 31.700 -0.365 0.000 0.786 381 A N -0.213 122.509 122.820 -0.163 0.000 1.851 381 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 381 A C 2.239 179.731 177.584 -0.152 0.000 1.195 381 A CA 1.794 53.718 52.037 -0.189 0.000 0.622 381 A CB -1.724 17.099 19.000 -0.294 0.000 0.831 381 A HN 0.100 nan 8.150 nan 0.000 0.444 382 L N -1.048 120.109 121.223 -0.109 0.000 2.012 382 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 382 L C 2.673 179.469 176.870 -0.124 0.000 1.073 382 L CA 1.841 56.639 54.840 -0.070 0.000 0.748 382 L CB -0.639 41.400 42.059 -0.033 0.000 0.891 382 L HN 0.527 nan 8.230 nan 0.000 0.431 383 E N 0.434 120.486 120.200 -0.247 0.000 2.114 383 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 383 E C 0.893 177.220 176.600 -0.456 0.000 1.008 383 E CA 1.706 57.857 56.400 -0.415 0.000 0.810 383 E CB -0.182 29.082 29.700 -0.728 0.000 0.739 383 E HN 0.579 nan 8.360 nan 0.000 0.456 384 Y N -0.972 119.260 120.300 -0.114 0.000 2.811 384 Y HA 0.377 4.927 4.550 -0.000 0.000 0.330 384 Y C 1.275 177.132 175.900 -0.071 0.000 1.081 384 Y CA -0.094 57.957 58.100 -0.080 0.000 1.408 384 Y CB 0.587 38.989 38.460 -0.096 0.000 1.235 384 Y HN 0.196 nan 8.280 nan 0.000 0.529 385 G N -0.543 108.273 108.800 0.027 0.000 2.186 385 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.266 385 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.266 385 G C 1.089 175.998 174.900 0.016 0.000 0.982 385 G CA 0.835 45.952 45.100 0.028 0.000 0.670 385 G HN 0.374 nan 8.290 nan 0.000 0.533 386 V N -1.093 118.792 119.914 -0.049 0.000 2.343 386 V HA 0.019 4.139 4.120 -0.000 0.000 0.247 386 V C 1.194 177.241 176.094 -0.079 0.000 1.051 386 V CA 1.831 64.038 62.300 -0.155 0.000 1.036 386 V CB -0.450 31.154 31.823 -0.365 0.000 0.654 386 V HN 0.421 nan 8.190 nan 0.000 0.451 387 Y N -0.845 119.452 120.300 -0.006 0.000 2.446 387 Y HA 0.470 5.020 4.550 0.000 0.000 0.345 387 Y C 0.646 176.517 175.900 -0.048 0.000 0.984 387 Y CA -2.232 55.845 58.100 -0.038 0.000 1.058 387 Y CB 1.073 39.493 38.460 -0.068 0.000 1.220 387 Y HN -0.086 nan 8.280 nan 0.000 0.455 388 D N 0.347 120.814 120.400 0.112 0.000 2.346 388 D HA 0.069 4.709 4.640 -0.000 0.000 0.206 388 D C -0.011 176.257 176.300 -0.053 0.000 1.001 388 D CA 0.807 54.835 54.000 0.047 0.000 0.871 388 D CB 0.516 41.366 40.800 0.082 0.000 0.943 388 D HN 0.471 nan 8.370 nan 0.000 0.518 389 S N -2.793 112.801 115.700 -0.176 0.000 2.611 389 S HA 0.175 4.645 4.470 -0.000 0.000 0.268 389 S C 0.853 175.223 174.600 -0.385 0.000 1.156 389 S CA -0.111 57.838 58.200 -0.418 0.000 0.817 389 S CB 1.036 63.627 63.200 -1.014 0.000 1.122 389 S HN -0.061 nan 8.310 nan 0.000 0.466 390 T N -1.742 112.574 114.554 -0.397 0.000 3.007 390 T HA 0.101 4.451 4.350 -0.000 0.000 0.270 390 T C 1.576 176.047 174.700 -0.382 0.000 1.107 390 T CA 1.214 63.154 62.100 -0.267 0.000 1.118 390 T CB -0.641 68.167 68.868 -0.101 0.000 0.889 390 T HN 1.160 nan 8.240 nan 0.000 0.506 391 A N 0.961 123.384 122.820 -0.661 0.000 2.218 391 A HA 0.311 4.631 4.320 -0.000 0.000 0.209 391 A C 1.296 178.538 177.584 -0.571 0.000 1.168 391 A CA 0.033 51.536 52.037 -0.889 0.000 0.804 391 A CB -0.637 17.796 19.000 -0.945 0.000 0.834 391 A HN 0.498 nan 8.150 nan 0.000 0.482 392 T N 2.506 116.785 114.554 -0.458 0.000 2.849 392 T HA 0.101 4.451 4.350 -0.000 0.000 0.289 392 T C 0.298 174.745 174.700 -0.421 0.000 1.010 392 T CA 0.463 62.334 62.100 -0.381 0.000 1.161 392 T CB 0.025 68.655 68.868 -0.397 0.000 0.989 392 T HN 0.160 nan 8.240 nan 0.000 0.523 393 I N 4.616 124.993 120.570 -0.321 0.000 2.452 393 I HA 0.196 4.366 4.170 -0.000 0.000 0.287 393 I C 0.583 176.470 176.117 -0.384 0.000 1.079 393 I CA 0.217 61.355 61.300 -0.269 0.000 1.387 393 I CB 0.475 38.397 38.000 -0.130 0.000 1.404 393 I HN 0.353 nan 8.210 nan 0.000 0.522 394 V N 7.820 127.481 119.914 -0.421 0.000 3.166 394 V HA 0.480 4.600 4.120 -0.000 0.000 0.317 394 V C -0.813 175.052 176.094 -0.382 0.000 1.136 394 V CA -0.645 61.268 62.300 -0.644 0.000 1.035 394 V CB 2.406 33.908 31.823 -0.535 0.000 1.110 394 V HN 0.817 nan 8.190 nan 0.000 0.450 395 H N 1.415 120.458 119.070 -0.046 0.000 2.638 395 H HA 0.449 5.005 4.556 -0.000 0.000 0.317 395 H C -1.352 173.991 175.328 0.024 0.000 1.006 395 H CA -0.482 55.560 56.048 -0.009 0.000 1.222 395 H CB 1.099 30.853 29.762 -0.013 0.000 1.419 395 H HN 0.537 nan 8.280 nan 0.000 0.489 396 D N 3.438 123.953 120.400 0.192 0.000 2.557 396 D HA 0.066 4.706 4.640 -0.000 0.000 0.236 396 D C -0.394 176.065 176.300 0.267 0.000 1.154 396 D CA -0.460 53.678 54.000 0.230 0.000 0.985 396 D CB 0.275 41.246 40.800 0.284 0.000 1.010 396 D HN 0.756 nan 8.370 nan 0.000 0.516 397 E N 0.578 120.889 120.200 0.184 0.000 2.433 397 E HA 0.585 4.935 4.350 -0.000 0.000 0.273 397 E C -2.841 173.608 176.600 -0.251 0.000 0.950 397 E CA -2.600 53.770 56.400 -0.051 0.000 0.796 397 E CB 1.313 30.986 29.700 -0.045 0.000 1.330 397 E HN -0.099 nan 8.360 nan 0.000 0.455 398 P HA 0.018 nan 4.420 nan 0.000 0.262 398 P C -1.607 175.640 177.300 -0.088 0.000 1.182 398 P CA 0.582 63.339 63.100 -0.572 0.000 0.761 398 P CB -0.172 31.189 31.700 -0.564 0.000 0.795 399 Y N 2.614 122.825 120.300 -0.148 0.000 2.581 399 Y HA 0.427 4.977 4.550 -0.000 0.000 0.337 399 Y C -1.230 174.565 175.900 -0.175 0.000 1.108 399 Y CA -0.924 57.099 58.100 -0.128 0.000 1.033 399 Y CB 1.800 40.210 38.460 -0.084 0.000 1.318 399 Y HN 0.247 nan 8.280 nan 0.000 0.459 400 N N 2.369 120.737 118.700 -0.553 0.000 2.319 400 N HA 0.232 4.972 4.740 -0.000 0.000 0.305 400 N C -1.697 173.565 175.510 -0.412 0.000 1.103 400 N CA -0.700 52.123 53.050 -0.378 0.000 0.815 400 N CB 1.371 39.695 38.487 -0.272 0.000 1.288 400 N HN 0.627 nan 8.380 nan 0.000 0.493 401 Y N 1.212 121.426 120.300 -0.143 0.000 2.846 401 Y HA -0.037 4.513 4.550 0.000 0.000 0.352 401 Y C -1.466 174.266 175.900 -0.281 0.000 1.298 401 Y CA -0.557 57.458 58.100 -0.141 0.000 1.634 401 Y CB -0.379 38.063 38.460 -0.030 0.000 1.214 401 Y HN 0.278 nan 8.280 nan 0.000 0.529 402 P HA -0.190 nan 4.420 nan 0.000 0.255 402 P C 0.911 178.114 177.300 -0.161 0.000 1.132 402 P CA 2.151 65.031 63.100 -0.367 0.000 0.766 402 P CB 0.060 31.394 31.700 -0.611 0.000 0.715 403 G N 1.562 110.271 108.800 -0.151 0.000 2.267 403 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 403 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 403 G C 0.596 175.464 174.900 -0.054 0.000 0.998 403 G CA 0.525 45.580 45.100 -0.075 0.000 0.620 403 G HN 0.764 nan 8.290 nan 0.000 0.529 404 T N -0.874 113.652 114.554 -0.046 0.000 2.880 404 T HA 0.536 4.886 4.350 -0.000 0.000 0.279 404 T C 1.237 175.915 174.700 -0.037 0.000 0.990 404 T CA 0.459 62.549 62.100 -0.016 0.000 0.938 404 T CB 1.190 70.075 68.868 0.029 0.000 1.206 404 T HN 0.120 nan 8.240 nan 0.000 0.573 405 N N -0.319 118.373 118.700 -0.014 0.000 2.299 405 N HA 0.164 4.904 4.740 -0.000 0.000 0.187 405 N C -0.147 175.359 175.510 -0.007 0.000 1.099 405 N CA 0.152 53.191 53.050 -0.020 0.000 0.867 405 N CB 0.244 38.726 38.487 -0.007 0.000 0.974 405 N HN 0.450 nan 8.380 nan 0.000 0.477 406 T N 2.716 117.287 114.554 0.028 0.000 2.814 406 T HA 0.280 4.630 4.350 -0.000 0.000 0.297 406 T C -2.604 172.103 174.700 0.012 0.000 0.956 406 T CA -1.025 61.114 62.100 0.066 0.000 1.123 406 T CB 1.495 70.450 68.868 0.145 0.000 0.902 406 T HN 0.089 nan 8.240 nan 0.000 0.528 407 P HA 0.283 nan 4.420 nan 0.000 0.278 407 P C -0.786 176.244 177.300 -0.451 0.000 1.238 407 P CA -0.589 62.295 63.100 -0.359 0.000 0.794 407 P CB 0.547 31.860 31.700 -0.645 0.000 0.955 408 V N 4.283 123.949 119.914 -0.414 0.000 2.368 408 V HA 0.186 4.306 4.120 -0.000 0.000 0.266 408 V C -0.237 175.709 176.094 -0.246 0.000 1.045 408 V CA -0.154 61.917 62.300 -0.382 0.000 0.899 408 V CB -0.918 30.674 31.823 -0.386 0.000 1.006 408 V HN 0.423 nan 8.190 nan 0.000 0.470 409 Y N 3.400 123.720 120.300 0.034 0.000 2.334 409 Y HA 0.402 4.952 4.550 -0.000 0.000 0.328 409 Y C 0.980 176.847 175.900 -0.054 0.000 1.130 409 Y CA -0.692 57.395 58.100 -0.022 0.000 1.163 409 Y CB 1.060 39.517 38.460 -0.005 0.000 1.207 409 Y HN 0.533 nan 8.280 nan 0.000 0.471 410 N N 2.292 120.976 118.700 -0.025 0.000 2.347 410 N HA -0.058 4.682 4.740 -0.000 0.000 0.253 410 N C 1.005 176.511 175.510 -0.006 0.000 1.274 410 N CA -0.346 52.676 53.050 -0.048 0.000 0.941 410 N CB 0.341 38.673 38.487 -0.259 0.000 1.200 410 N HN 0.919 nan 8.380 nan 0.000 0.514 411 W N 0.635 121.941 121.300 0.010 0.000 2.468 411 W HA -0.059 4.601 4.660 0.000 0.000 0.262 411 W C -0.452 176.094 176.519 0.045 0.000 1.241 411 W CA 0.782 58.168 57.345 0.068 0.000 1.232 411 W CB -0.420 29.113 29.460 0.121 0.000 1.124 411 W HN 0.445 nan 8.180 nan 0.000 0.597 412 D N -0.576 119.230 120.400 -0.990 0.000 2.538 412 D HA 0.061 4.701 4.640 -0.000 0.000 0.231 412 D C 0.821 176.763 176.300 -0.598 0.000 1.229 412 D CA -0.564 52.800 54.000 -1.060 0.000 0.828 412 D CB -0.368 39.379 40.800 -1.756 0.000 1.035 412 D HN -0.237 nan 8.370 nan 0.000 0.495 413 R N -0.280 119.966 120.500 -0.423 0.000 3.591 413 R HA -0.117 4.223 4.340 -0.000 0.000 0.268 413 R C 0.526 176.571 176.300 -0.425 0.000 1.102 413 R CA 1.053 56.951 56.100 -0.338 0.000 0.732 413 R CB -2.196 27.942 30.300 -0.271 0.000 1.117 413 R HN 0.521 nan 8.270 nan 0.000 0.472 414 G N -1.438 106.984 108.800 -0.631 0.000 3.013 414 G HA2 0.718 4.678 3.960 -0.000 0.000 0.278 414 G HA3 0.718 4.678 3.960 -0.000 0.000 0.278 414 G C -1.407 172.935 174.900 -0.930 0.000 1.353 414 G CA -0.633 44.086 45.100 -0.635 0.000 1.043 414 G HN 0.107 nan 8.290 nan 0.000 0.523 415 Y N -0.899 119.253 120.300 -0.247 0.000 2.330 415 Y HA 0.333 4.883 4.550 -0.000 0.000 0.324 415 Y C 0.010 175.847 175.900 -0.105 0.000 1.093 415 Y CA -0.720 57.294 58.100 -0.143 0.000 1.103 415 Y CB 1.922 40.359 38.460 -0.039 0.000 1.183 415 Y HN 0.389 nan 8.280 nan 0.000 0.433 416 F N 1.343 121.394 119.950 0.170 0.000 2.325 416 F HA 0.209 4.736 4.527 -0.000 0.000 0.299 416 F C 1.697 177.567 175.800 0.116 0.000 1.090 416 F CA 1.392 59.475 58.000 0.139 0.000 1.392 416 F CB -0.331 38.773 39.000 0.174 0.000 1.053 416 F HN 0.794 nan 8.300 nan 0.000 0.521 417 G N -0.098 108.880 108.800 0.297 0.000 2.466 417 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 417 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 417 G C -0.545 174.451 174.900 0.161 0.000 1.237 417 G CA -0.670 44.540 45.100 0.183 0.000 0.954 417 G HN 0.103 nan 8.290 nan 0.000 0.580 418 N N 1.585 120.347 118.700 0.103 0.000 2.416 418 N HA 0.509 5.249 4.740 -0.000 0.000 0.265 418 N C 0.366 175.893 175.510 0.028 0.000 1.195 418 N CA 0.920 54.016 53.050 0.077 0.000 0.943 418 N CB -0.173 38.341 38.487 0.046 0.000 1.115 418 N HN 0.847 nan 8.380 nan 0.000 0.481 419 I N -2.316 118.261 120.570 0.012 0.000 2.994 419 I HA 0.531 4.701 4.170 -0.000 0.000 0.306 419 I C 0.335 176.395 176.117 -0.095 0.000 1.195 419 I CA -1.222 60.058 61.300 -0.034 0.000 1.001 419 I CB 1.836 39.883 38.000 0.077 0.000 1.244 419 I HN 0.191 nan 8.210 nan 0.000 0.437 420 T N 0.672 115.146 114.554 -0.133 0.000 2.856 420 T HA 0.152 4.502 4.350 -0.000 0.000 0.306 420 T C 0.837 175.430 174.700 -0.177 0.000 1.062 420 T CA -0.513 61.456 62.100 -0.218 0.000 1.083 420 T CB 1.315 70.011 68.868 -0.287 0.000 0.984 420 T HN 0.693 nan 8.240 nan 0.000 0.542 421 L N 0.755 121.805 121.223 -0.287 0.000 2.046 421 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 421 L C 2.881 179.589 176.870 -0.270 0.000 1.077 421 L CA 1.849 56.494 54.840 -0.325 0.000 0.747 421 L CB -1.045 40.786 42.059 -0.380 0.000 0.896 421 L HN 0.949 nan 8.230 nan 0.000 0.432 422 Q N -1.757 117.953 119.800 -0.151 0.000 2.030 422 Q HA -0.313 4.027 4.340 -0.000 0.000 0.204 422 Q C 2.310 178.303 176.000 -0.011 0.000 0.986 422 Q CA 2.349 58.117 55.803 -0.058 0.000 0.843 422 Q CB -0.528 28.283 28.738 0.121 0.000 0.904 422 Q HN 0.613 nan 8.270 nan 0.000 0.420 423 Y N 0.317 120.575 120.300 -0.070 0.000 2.128 423 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 423 Y C 2.163 178.022 175.900 -0.069 0.000 1.154 423 Y CA 1.651 59.710 58.100 -0.068 0.000 1.149 423 Y CB -0.641 37.765 38.460 -0.091 0.000 0.976 423 Y HN 0.291 nan 8.280 nan 0.000 0.505 424 A N -0.368 122.450 122.820 -0.004 0.000 1.948 424 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 424 A C 2.158 179.710 177.584 -0.054 0.000 1.177 424 A CA 2.047 54.074 52.037 -0.018 0.000 0.636 424 A CB -1.127 17.852 19.000 -0.035 0.000 0.815 424 A HN 0.521 nan 8.150 nan 0.000 0.449 425 L N -0.688 120.436 121.223 -0.164 0.000 2.162 425 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 425 L C 2.433 179.249 176.870 -0.090 0.000 1.086 425 L CA 2.281 57.053 54.840 -0.114 0.000 0.778 425 L CB -0.721 41.185 42.059 -0.256 0.000 0.928 425 L HN 0.593 nan 8.230 nan 0.000 0.446 426 Q N -1.050 118.663 119.800 -0.145 0.000 2.050 426 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 426 Q C 1.602 177.483 176.000 -0.197 0.000 0.980 426 Q CA 1.599 57.306 55.803 -0.161 0.000 0.840 426 Q CB 0.042 28.681 28.738 -0.164 0.000 0.898 426 Q HN 0.529 nan 8.270 nan 0.000 0.424 427 Q N -0.310 119.314 119.800 -0.293 0.000 2.360 427 Q HA 0.073 4.413 4.340 -0.000 0.000 0.202 427 Q C 0.118 176.125 176.000 0.011 0.000 0.915 427 Q CA 0.185 55.865 55.803 -0.205 0.000 0.943 427 Q CB 0.974 29.470 28.738 -0.404 0.000 1.064 427 Q HN 0.302 nan 8.270 nan 0.000 0.511 428 S N 1.724 117.434 115.700 0.018 0.000 3.608 428 S HA -0.126 4.344 4.470 -0.000 0.000 0.382 428 S C -0.446 174.269 174.600 0.191 0.000 0.945 428 S CA 0.055 58.313 58.200 0.096 0.000 1.256 428 S CB -0.492 62.733 63.200 0.041 0.000 0.913 428 S HN 0.239 nan 8.310 nan 0.000 0.518 429 R N 2.154 122.781 120.500 0.211 0.000 2.308 429 R HA 0.332 4.672 4.340 -0.000 0.000 0.305 429 R C 1.321 177.732 176.300 0.186 0.000 1.053 429 R CA -0.671 55.568 56.100 0.232 0.000 0.957 429 R CB 0.184 30.635 30.300 0.251 0.000 1.022 429 R HN 0.383 nan 8.270 nan 0.000 0.461 430 N N 1.279 120.072 118.700 0.156 0.000 2.216 430 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 430 N C 1.609 177.149 175.510 0.050 0.000 1.017 430 N CA 0.822 53.940 53.050 0.113 0.000 0.861 430 N CB 0.009 38.565 38.487 0.114 0.000 0.986 430 N HN 0.199 nan 8.380 nan 0.000 0.428 431 V N 2.272 122.209 119.914 0.037 0.000 2.255 431 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 431 V C -0.692 175.325 176.094 -0.129 0.000 1.051 431 V CA 1.852 64.121 62.300 -0.053 0.000 1.018 431 V CB -1.517 30.330 31.823 0.041 0.000 0.641 431 V HN 0.220 nan 8.190 nan 0.000 0.445 432 P HA -0.145 nan 4.420 nan 0.000 0.218 432 P C 1.629 178.984 177.300 0.092 0.000 1.148 432 P CA 1.938 65.053 63.100 0.026 0.000 0.822 432 P CB -0.146 31.621 31.700 0.111 0.000 0.784 433 A N -0.521 122.354 122.820 0.091 0.000 1.858 433 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 433 A C 2.338 179.879 177.584 -0.073 0.000 1.190 433 A CA 2.009 54.003 52.037 -0.072 0.000 0.617 433 A CB -1.701 17.259 19.000 -0.067 0.000 0.827 433 A HN 0.013 nan 8.150 nan 0.000 0.443 434 V N 0.109 119.993 119.914 -0.050 0.000 2.233 434 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 434 V C 2.562 178.629 176.094 -0.046 0.000 1.050 434 V CA 2.442 64.738 62.300 -0.008 0.000 1.010 434 V CB -0.890 30.895 31.823 -0.064 0.000 0.637 434 V HN 0.771 nan 8.190 nan 0.000 0.444 435 E N -0.160 119.872 120.200 -0.280 0.000 2.114 435 E HA -0.278 4.072 4.350 -0.000 0.000 0.199 435 E C 2.211 178.803 176.600 -0.012 0.000 1.008 435 E CA 2.114 58.355 56.400 -0.265 0.000 0.810 435 E CB -0.178 29.205 29.700 -0.527 0.000 0.739 435 E HN 0.653 nan 8.360 nan 0.000 0.456 436 T N 1.416 115.981 114.554 0.018 0.000 2.746 436 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 436 T C 1.781 176.474 174.700 -0.012 0.000 1.039 436 T CA 1.241 63.363 62.100 0.037 0.000 1.142 436 T CB -0.315 68.625 68.868 0.120 0.000 0.866 436 T HN 0.162 nan 8.240 nan 0.000 0.444 437 L N 1.904 123.141 121.223 0.023 0.000 2.042 437 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 437 L C 2.051 179.029 176.870 0.180 0.000 1.076 437 L CA 1.832 56.722 54.840 0.082 0.000 0.749 437 L CB -0.894 41.255 42.059 0.150 0.000 0.893 437 L HN 0.298 nan 8.230 nan 0.000 0.432 438 N N -0.846 118.016 118.700 0.269 0.000 2.120 438 N HA -0.237 4.503 4.740 -0.000 0.000 0.188 438 N C 1.852 177.452 175.510 0.150 0.000 1.024 438 N CA 1.204 54.442 53.050 0.313 0.000 0.852 438 N CB -0.017 38.574 38.487 0.173 0.000 1.003 438 N HN 0.425 nan 8.380 nan 0.000 0.424 439 K N 0.235 120.681 120.400 0.077 0.000 2.097 439 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 439 K C 2.038 178.614 176.600 -0.040 0.000 1.049 439 K CA 0.810 57.107 56.287 0.016 0.000 0.933 439 K CB 0.037 32.525 32.500 -0.019 0.000 0.717 439 K HN 0.051 nan 8.250 nan 0.000 0.442 440 V N 0.287 120.163 119.914 -0.063 0.000 2.307 440 V HA -0.085 4.035 4.120 -0.000 0.000 0.245 440 V C 0.887 176.917 176.094 -0.107 0.000 1.045 440 V CA 1.472 63.709 62.300 -0.104 0.000 1.024 440 V CB -0.558 31.204 31.823 -0.102 0.000 0.651 440 V HN 0.655 nan 8.190 nan 0.000 0.449 441 G N -1.318 107.455 108.800 -0.044 0.000 3.233 441 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 441 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 441 G C -0.102 174.745 174.900 -0.089 0.000 1.153 441 G CA -0.209 44.859 45.100 -0.054 0.000 0.853 441 G HN 0.158 nan 8.290 nan 0.000 0.582 442 L N 1.384 122.530 121.223 -0.128 0.000 2.127 442 L HA -0.179 4.160 4.340 -0.000 0.000 0.211 442 L C 2.753 179.544 176.870 -0.131 0.000 1.089 442 L CA 2.152 56.876 54.840 -0.192 0.000 0.757 442 L CB -0.380 41.473 42.059 -0.344 0.000 0.899 442 L HN 0.745 nan 8.230 nan 0.000 0.434 443 N N -0.124 118.507 118.700 -0.116 0.000 2.022 443 N HA -0.188 4.552 4.740 -0.000 0.000 0.194 443 N C 1.894 177.349 175.510 -0.092 0.000 1.057 443 N CA 1.328 54.321 53.050 -0.096 0.000 0.849 443 N CB -0.155 38.276 38.487 -0.094 0.000 1.044 443 N HN 0.170 nan 8.380 nan 0.000 0.424 444 R N 0.507 120.919 120.500 -0.148 0.000 2.105 444 R HA -0.069 4.271 4.340 -0.000 0.000 0.239 444 R C 2.266 178.523 176.300 -0.071 0.000 1.135 444 R CA 1.307 57.279 56.100 -0.215 0.000 0.967 444 R CB -0.307 29.693 30.300 -0.500 0.000 0.861 444 R HN 0.265 nan 8.270 nan 0.000 0.442 445 A N 1.065 123.862 122.820 -0.038 0.000 1.898 445 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 445 A C 2.015 179.675 177.584 0.126 0.000 1.181 445 A CA 1.434 53.511 52.037 0.066 0.000 0.620 445 A CB -0.384 18.631 19.000 0.027 0.000 0.819 445 A HN 0.233 nan 8.150 nan 0.000 0.442 446 K N -0.771 119.668 120.400 0.065 0.000 2.032 446 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 446 K C 2.035 178.667 176.600 0.054 0.000 1.048 446 K CA 1.990 58.318 56.287 0.069 0.000 0.927 446 K CB -0.371 32.148 32.500 0.031 0.000 0.712 446 K HN 0.472 nan 8.250 nan 0.000 0.441 447 T N 0.584 115.170 114.554 0.054 0.000 2.720 447 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 447 T C 1.430 176.187 174.700 0.094 0.000 1.037 447 T CA 1.551 63.685 62.100 0.056 0.000 1.144 447 T CB -0.379 68.525 68.868 0.061 0.000 0.864 447 T HN 0.298 nan 8.240 nan 0.000 0.444 448 F N 1.204 121.169 119.950 0.024 0.000 2.146 448 F HA 0.023 4.550 4.527 0.000 0.000 0.298 448 F C 1.948 177.710 175.800 -0.063 0.000 1.096 448 F CA 0.977 58.993 58.000 0.026 0.000 1.275 448 F CB -0.238 38.828 39.000 0.109 0.000 1.008 448 F HN 0.032 nan 8.300 nan 0.000 0.480 449 L N 0.167 121.416 121.223 0.042 0.000 2.083 449 L HA -0.268 4.072 4.340 -0.000 0.000 0.209 449 L C 2.003 178.725 176.870 -0.248 0.000 1.083 449 L CA 1.785 56.562 54.840 -0.106 0.000 0.752 449 L CB -0.872 41.178 42.059 -0.015 0.000 0.899 449 L HN 0.229 nan 8.230 nan 0.000 0.433 450 N N -0.334 118.253 118.700 -0.188 0.000 2.120 450 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 450 N C 1.875 177.178 175.510 -0.345 0.000 1.024 450 N CA 1.000 53.914 53.050 -0.226 0.000 0.852 450 N CB -0.325 38.084 38.487 -0.130 0.000 1.003 450 N HN 0.380 nan 8.380 nan 0.000 0.424 451 G N 0.965 109.554 108.800 -0.352 0.000 2.470 451 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.220 451 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.220 451 G C 1.268 175.784 174.900 -0.641 0.000 1.121 451 G CA 0.428 45.277 45.100 -0.420 0.000 0.766 451 G HN 0.196 nan 8.290 nan 0.000 0.553 452 L N 0.164 120.956 121.223 -0.719 0.000 2.628 452 L HA 0.307 4.647 4.340 -0.000 0.000 0.229 452 L C 1.721 177.955 176.870 -1.060 0.000 1.137 452 L CA 0.279 54.632 54.840 -0.812 0.000 0.909 452 L CB 0.144 41.862 42.059 -0.567 0.000 1.137 452 L HN 0.284 nan 8.230 nan 0.000 0.470 453 G N 1.380 109.582 108.800 -0.997 0.000 2.225 453 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.264 453 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.264 453 G C -0.254 174.415 174.900 -0.385 0.000 1.060 453 G CA -0.007 44.662 45.100 -0.718 0.000 0.833 453 G HN 0.287 nan 8.290 nan 0.000 0.498 454 I N -0.209 120.151 120.570 -0.349 0.000 2.582 454 I HA 0.631 4.801 4.170 -0.000 0.000 0.292 454 I C -0.745 175.202 176.117 -0.283 0.000 1.066 454 I CA -0.780 60.339 61.300 -0.301 0.000 1.053 454 I CB 2.442 40.266 38.000 -0.293 0.000 1.241 454 I HN 0.102 nan 8.210 nan 0.000 0.421 455 D N 3.629 123.855 120.400 -0.289 0.000 2.859 455 D HA 0.455 5.095 4.640 -0.000 0.000 0.223 455 D C -1.618 174.613 176.300 -0.116 0.000 1.218 455 D CA -0.257 53.647 54.000 -0.160 0.000 0.850 455 D CB 1.528 42.318 40.800 -0.016 0.000 1.656 455 D HN 0.207 nan 8.370 nan 0.000 0.484 456 Y N 2.084 122.479 120.300 0.159 0.000 2.496 456 Y HA 0.375 4.925 4.550 -0.000 0.000 0.331 456 Y C -1.211 174.672 175.900 -0.028 0.000 1.140 456 Y CA -1.649 56.518 58.100 0.112 0.000 1.166 456 Y CB 1.345 39.823 38.460 0.029 0.000 1.249 456 Y HN 0.259 nan 8.280 nan 0.000 0.479 457 P HA -0.066 nan 4.420 nan 0.000 0.216 457 P C 0.086 177.321 177.300 -0.108 0.000 1.153 457 P CA 1.044 63.949 63.100 -0.326 0.000 0.844 457 P CB 0.563 31.915 31.700 -0.581 0.000 0.787 458 S N -0.599 115.059 115.700 -0.070 0.000 2.647 458 S HA 0.500 4.970 4.470 -0.000 0.000 0.300 458 S C -0.718 173.756 174.600 -0.211 0.000 1.129 458 S CA -0.738 57.382 58.200 -0.135 0.000 1.029 458 S CB 0.381 63.532 63.200 -0.083 0.000 1.007 458 S HN -0.055 nan 8.310 nan 0.000 0.484 459 I N 5.987 126.381 120.570 -0.294 0.000 2.365 459 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 459 I C -0.456 175.314 176.117 -0.578 0.000 1.004 459 I CA -0.153 60.952 61.300 -0.324 0.000 1.311 459 I CB 0.270 38.187 38.000 -0.140 0.000 1.401 459 I HN 0.677 nan 8.210 nan 0.000 0.491 460 H N 5.727 124.641 119.070 -0.261 0.000 2.771 460 H HA 0.164 4.720 4.556 -0.000 0.000 0.367 460 H C -0.285 174.932 175.328 -0.186 0.000 1.172 460 H CA -0.476 55.434 56.048 -0.231 0.000 1.186 460 H CB 1.208 30.868 29.762 -0.170 0.000 1.790 460 H HN 0.602 nan 8.280 nan 0.000 0.556 461 Y N 0.802 121.163 120.300 0.101 0.000 2.403 461 Y HA -0.248 4.302 4.550 0.000 0.000 0.291 461 Y C 2.670 178.683 175.900 0.188 0.000 1.143 461 Y CA 1.298 59.491 58.100 0.154 0.000 1.257 461 Y CB 0.216 38.840 38.460 0.273 0.000 0.984 461 Y HN 0.535 nan 8.280 nan 0.000 0.550 462 S N -0.600 115.193 115.700 0.155 0.000 2.423 462 S HA -0.196 4.274 4.470 -0.000 0.000 0.231 462 S C 1.286 175.947 174.600 0.102 0.000 1.014 462 S CA 1.266 59.521 58.200 0.093 0.000 0.965 462 S CB -0.663 62.478 63.200 -0.099 0.000 0.785 462 S HN 0.528 nan 8.310 nan 0.000 0.495 463 N N 1.783 120.491 118.700 0.015 0.000 2.571 463 N HA 0.247 4.987 4.740 -0.000 0.000 0.189 463 N C 1.516 177.070 175.510 0.075 0.000 1.154 463 N CA 0.516 53.533 53.050 -0.054 0.000 0.907 463 N CB -0.204 38.080 38.487 -0.339 0.000 0.977 463 N HN 0.613 nan 8.380 nan 0.000 0.449 464 A N 0.733 123.631 122.820 0.130 0.000 2.014 464 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 464 A C 1.676 179.327 177.584 0.111 0.000 1.163 464 A CA 0.775 52.883 52.037 0.117 0.000 0.652 464 A CB -0.331 18.758 19.000 0.148 0.000 0.808 464 A HN 0.475 nan 8.150 nan 0.000 0.449 465 I N -5.279 115.381 120.570 0.151 0.000 4.102 465 I HA 0.458 4.628 4.170 -0.000 0.000 0.325 465 I C 0.067 176.281 176.117 0.163 0.000 1.471 465 I CA -0.214 61.178 61.300 0.154 0.000 1.133 465 I CB 0.591 38.691 38.000 0.166 0.000 1.184 465 I HN 0.023 nan 8.210 nan 0.000 0.451 466 S N 0.384 116.181 115.700 0.162 0.000 2.537 466 S HA 0.448 4.918 4.470 -0.000 0.000 0.270 466 S C 0.434 175.159 174.600 0.208 0.000 1.142 466 S CA 0.076 58.375 58.200 0.165 0.000 0.870 466 S CB 1.914 65.180 63.200 0.110 0.000 1.112 466 S HN 0.343 nan 8.310 nan 0.000 0.466 467 S N 2.353 118.223 115.700 0.283 0.000 2.554 467 S HA 0.178 4.648 4.470 -0.000 0.000 0.226 467 S C 0.286 175.097 174.600 0.352 0.000 0.980 467 S CA -0.174 58.275 58.200 0.416 0.000 0.939 467 S CB -0.397 63.061 63.200 0.430 0.000 0.832 467 S HN 0.611 nan 8.310 nan 0.000 0.486 468 N N 3.277 122.092 118.700 0.192 0.000 2.418 468 N HA 0.043 4.783 4.740 -0.000 0.000 0.277 468 N C -0.381 175.181 175.510 0.087 0.000 1.317 468 N CA 0.642 53.768 53.050 0.126 0.000 0.922 468 N CB 0.352 38.879 38.487 0.067 0.000 1.194 468 N HN 0.390 nan 8.380 nan 0.000 0.485 469 T N 1.216 115.867 114.554 0.163 0.000 2.902 469 T HA 0.265 4.615 4.350 -0.000 0.000 0.283 469 T C 1.141 175.890 174.700 0.081 0.000 1.009 469 T CA -0.512 61.694 62.100 0.178 0.000 1.051 469 T CB 0.526 69.608 68.868 0.356 0.000 0.999 469 T HN 0.550 nan 8.240 nan 0.000 0.474 470 T N 1.190 115.767 114.554 0.039 0.000 3.317 470 T HA 0.315 4.665 4.350 -0.000 0.000 0.250 470 T C 0.740 175.429 174.700 -0.018 0.000 1.106 470 T CA 0.004 62.102 62.100 -0.003 0.000 0.986 470 T CB -0.014 68.849 68.868 -0.008 0.000 1.010 470 T HN 0.619 nan 8.240 nan 0.000 0.560 471 E N 0.632 120.832 120.200 0.001 0.000 3.590 471 E HA 0.068 4.418 4.350 -0.000 0.000 0.223 471 E C 1.396 178.049 176.600 0.088 0.000 1.195 471 E CA 1.281 57.683 56.400 0.004 0.000 1.670 471 E CB 0.354 29.983 29.700 -0.119 0.000 1.578 471 E HN 0.513 nan 8.360 nan 0.000 0.763 472 S N 0.637 116.432 115.700 0.158 0.000 2.829 472 S HA -0.270 4.200 4.470 -0.000 0.000 0.267 472 S C 1.029 175.723 174.600 0.158 0.000 1.293 472 S CA 1.763 60.062 58.200 0.166 0.000 1.375 472 S CB -1.805 61.461 63.200 0.110 0.000 1.700 472 S HN 0.214 nan 8.310 nan 0.000 0.668 473 D N 2.341 122.854 120.400 0.188 0.000 2.123 473 D HA -0.062 4.578 4.640 -0.000 0.000 0.196 473 D C 1.714 178.061 176.300 0.079 0.000 0.992 473 D CA 2.059 56.137 54.000 0.131 0.000 0.833 473 D CB 0.034 40.916 40.800 0.137 0.000 0.954 473 D HN 0.924 nan 8.370 nan 0.000 0.455 474 K N -0.525 119.911 120.400 0.060 0.000 4.110 474 K HA 0.114 4.434 4.320 -0.000 0.000 0.278 474 K C 1.641 178.121 176.600 -0.199 0.000 1.347 474 K CA -0.482 55.747 56.287 -0.098 0.000 1.625 474 K CB -0.321 32.090 32.500 -0.148 0.000 2.825 474 K HN -0.195 nan 8.250 nan 0.000 0.700 475 K N 1.405 121.543 120.400 -0.438 0.000 2.366 475 K HA 0.013 4.333 4.320 -0.000 0.000 0.198 475 K C 0.050 176.437 176.600 -0.355 0.000 1.044 475 K CA 0.363 56.412 56.287 -0.396 0.000 0.973 475 K CB -0.479 31.770 32.500 -0.419 0.000 0.767 475 K HN 0.346 nan 8.250 nan 0.000 0.475 476 Y N 1.541 121.808 120.300 -0.055 0.000 2.526 476 Y HA 0.295 4.845 4.550 -0.000 0.000 0.330 476 Y C 1.529 177.392 175.900 -0.061 0.000 1.156 476 Y CA 0.955 59.017 58.100 -0.063 0.000 1.419 476 Y CB 0.615 39.088 38.460 0.022 0.000 1.250 476 Y HN 0.430 nan 8.280 nan 0.000 0.540 477 G N 0.897 109.679 108.800 -0.030 0.000 2.500 477 G HA2 0.213 4.173 3.960 -0.000 0.000 0.209 477 G HA3 0.213 4.173 3.960 -0.000 0.000 0.209 477 G C -1.414 173.427 174.900 -0.099 0.000 1.283 477 G CA -0.642 44.461 45.100 0.005 0.000 0.960 477 G HN 1.108 nan 8.290 nan 0.000 0.528 478 A N -0.537 122.272 122.820 -0.018 0.000 2.355 478 A HA 1.017 5.337 4.320 -0.000 0.000 0.317 478 A C 0.254 177.699 177.584 -0.232 0.000 1.094 478 A CA 0.843 52.746 52.037 -0.223 0.000 0.764 478 A CB 1.536 20.339 19.000 -0.329 0.000 1.230 478 A HN 2.416 nan 8.150 nan 0.000 0.448 479 S N 0.252 115.753 115.700 -0.332 0.000 2.709 479 S HA 0.582 5.052 4.470 -0.000 0.000 0.302 479 S C 1.066 175.485 174.600 -0.301 0.000 1.127 479 S CA 0.168 58.291 58.200 -0.129 0.000 0.905 479 S CB 1.228 64.406 63.200 -0.037 0.000 1.151 479 S HN 1.657 nan 8.310 nan 0.000 0.510 480 S N -0.344 115.416 115.700 0.101 0.000 2.423 480 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 480 S C 1.471 176.092 174.600 0.036 0.000 1.014 480 S CA 1.243 59.533 58.200 0.151 0.000 0.965 480 S CB -0.752 62.718 63.200 0.451 0.000 0.785 480 S HN 0.795 nan 8.310 nan 0.000 0.495 481 E N 1.498 121.720 120.200 0.037 0.000 2.017 481 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 481 E C 2.041 178.633 176.600 -0.014 0.000 0.997 481 E CA 1.155 57.578 56.400 0.039 0.000 0.804 481 E CB -0.158 29.584 29.700 0.070 0.000 0.757 481 E HN 0.604 nan 8.360 nan 0.000 0.448 482 K N -0.306 120.051 120.400 -0.071 0.000 2.057 482 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 482 K C 2.255 178.802 176.600 -0.088 0.000 1.049 482 K CA 1.270 57.511 56.287 -0.075 0.000 0.931 482 K CB -0.084 32.334 32.500 -0.137 0.000 0.714 482 K HN 0.220 nan 8.250 nan 0.000 0.440 483 M N 0.378 119.839 119.600 -0.232 0.000 2.132 483 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 483 M C 2.421 178.738 176.300 0.030 0.000 1.065 483 M CA 1.291 56.464 55.300 -0.212 0.000 1.122 483 M CB -0.971 31.194 32.600 -0.726 0.000 1.365 483 M HN 0.147 nan 8.290 nan 0.000 0.411 484 A N 0.151 122.986 122.820 0.026 0.000 1.902 484 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 484 A C 2.344 180.026 177.584 0.163 0.000 1.181 484 A CA 2.090 54.212 52.037 0.143 0.000 0.623 484 A CB -0.870 18.220 19.000 0.151 0.000 0.818 484 A HN 0.483 nan 8.150 nan 0.000 0.443 485 A N -0.718 122.165 122.820 0.105 0.000 2.066 485 A HA 0.324 4.644 4.320 -0.000 0.000 0.218 485 A C 2.309 179.987 177.584 0.156 0.000 1.157 485 A CA 1.654 53.749 52.037 0.097 0.000 0.670 485 A CB -0.601 18.445 19.000 0.077 0.000 0.804 485 A HN 0.895 nan 8.150 nan 0.000 0.453 486 A N -1.521 121.379 122.820 0.135 0.000 1.878 486 A HA 0.101 4.421 4.320 -0.000 0.000 0.213 486 A C 1.924 179.436 177.584 -0.120 0.000 1.192 486 A CA 0.998 53.036 52.037 0.003 0.000 0.619 486 A CB -0.674 18.301 19.000 -0.042 0.000 0.837 486 A HN 0.471 nan 8.150 nan 0.000 0.446 487 Y N 0.384 120.675 120.300 -0.017 0.000 2.497 487 Y HA -0.030 4.520 4.550 -0.000 0.000 0.292 487 Y C 2.713 178.579 175.900 -0.057 0.000 1.137 487 Y CA 0.389 58.576 58.100 0.145 0.000 1.285 487 Y CB -0.405 38.299 38.460 0.406 0.000 0.991 487 Y HN 0.353 nan 8.280 nan 0.000 0.556 488 A N 0.064 122.936 122.820 0.087 0.000 1.902 488 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 488 A C 2.497 180.022 177.584 -0.098 0.000 1.181 488 A CA 1.676 53.728 52.037 0.026 0.000 0.623 488 A CB -1.151 17.895 19.000 0.076 0.000 0.818 488 A HN 0.386 nan 8.150 nan 0.000 0.443 489 A N -0.901 121.797 122.820 -0.203 0.000 1.940 489 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 489 A C 2.006 179.412 177.584 -0.296 0.000 1.176 489 A CA 1.522 53.390 52.037 -0.282 0.000 0.631 489 A CB -0.859 17.902 19.000 -0.398 0.000 0.814 489 A HN 0.551 nan 8.150 nan 0.000 0.446 490 F N -0.059 119.729 119.950 -0.270 0.000 2.134 490 F HA -0.147 4.380 4.527 0.000 0.000 0.299 490 F C 2.806 178.358 175.800 -0.414 0.000 1.097 490 F CA 0.798 58.575 58.000 -0.371 0.000 1.264 490 F CB -0.189 38.509 39.000 -0.503 0.000 1.001 490 F HN 0.290 nan 8.300 nan 0.000 0.479 491 A N 0.801 123.406 122.820 -0.357 0.000 1.929 491 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 491 A C 1.648 179.467 177.584 0.392 0.000 1.176 491 A CA 1.662 53.707 52.037 0.015 0.000 0.628 491 A CB -0.729 18.277 19.000 0.010 0.000 0.816 491 A HN 0.493 nan 8.150 nan 0.000 0.444 492 N N -1.513 117.300 118.700 0.188 0.000 2.268 492 N HA 0.286 5.026 4.740 -0.000 0.000 0.204 492 N C 0.877 176.490 175.510 0.172 0.000 1.124 492 N CA 1.012 54.176 53.050 0.189 0.000 0.838 492 N CB 0.108 38.682 38.487 0.145 0.000 0.994 492 N HN 0.703 nan 8.380 nan 0.000 0.489 493 G N -1.472 107.441 108.800 0.188 0.000 2.195 493 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.224 493 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.224 493 G C 0.620 175.563 174.900 0.072 0.000 0.990 493 G CA -0.092 45.099 45.100 0.152 0.000 0.639 493 G HN 1.355 nan 8.290 nan 0.000 0.514 494 G N -1.556 107.251 108.800 0.012 0.000 2.165 494 G HA2 0.303 4.263 3.960 -0.000 0.000 0.144 494 G HA3 0.303 4.263 3.960 -0.000 0.000 0.144 494 G C -0.159 174.671 174.900 -0.116 0.000 1.049 494 G CA 0.486 45.557 45.100 -0.049 0.000 0.741 494 G HN 1.353 nan 8.290 nan 0.000 0.493 495 T N 0.552 115.018 114.554 -0.146 0.000 2.823 495 T HA 0.547 4.897 4.350 -0.000 0.000 0.279 495 T C -0.863 173.655 174.700 -0.304 0.000 0.998 495 T CA -0.437 61.505 62.100 -0.263 0.000 0.994 495 T CB 2.137 70.782 68.868 -0.372 0.000 0.960 495 T HN 0.398 nan 8.240 nan 0.000 0.448 496 Y N 2.784 122.824 120.300 -0.434 0.000 2.320 496 Y HA 0.527 5.077 4.550 -0.000 0.000 0.334 496 Y C -1.430 174.211 175.900 -0.433 0.000 1.055 496 Y CA -1.242 56.640 58.100 -0.363 0.000 1.143 496 Y CB 0.560 38.842 38.460 -0.296 0.000 1.193 496 Y HN 0.623 nan 8.280 nan 0.000 0.477 497 Y N 5.296 125.058 120.300 -0.896 0.000 2.364 497 Y HA 0.289 4.839 4.550 -0.000 0.000 0.340 497 Y C 0.002 175.229 175.900 -1.122 0.000 0.975 497 Y CA -1.236 56.414 58.100 -0.750 0.000 1.089 497 Y CB 1.417 39.648 38.460 -0.382 0.000 1.192 497 Y HN 0.508 nan 8.280 nan 0.000 0.454 498 K N 5.435 125.523 120.400 -0.521 0.000 2.472 498 K HA 0.093 4.413 4.320 -0.000 0.000 0.280 498 K C -2.601 173.881 176.600 -0.198 0.000 1.028 498 K CA -1.269 54.864 56.287 -0.256 0.000 1.045 498 K CB 0.355 32.833 32.500 -0.036 0.000 0.902 498 K HN 0.266 nan 8.250 nan 0.000 0.478 499 P HA -0.030 nan 4.420 nan 0.000 0.262 499 P C -0.848 176.277 177.300 -0.291 0.000 1.199 499 P CA 0.420 63.380 63.100 -0.234 0.000 0.763 499 P CB 0.493 32.076 31.700 -0.194 0.000 0.790 500 M N 3.724 123.124 119.600 -0.334 0.000 2.227 500 M HA 0.251 4.731 4.480 -0.000 0.000 0.335 500 M C 0.166 176.260 176.300 -0.343 0.000 1.053 500 M CA -0.405 54.748 55.300 -0.245 0.000 0.973 500 M CB 1.352 33.891 32.600 -0.102 0.000 1.623 500 M HN 0.402 nan 8.290 nan 0.000 0.434 501 Y N 2.401 122.661 120.300 -0.067 0.000 2.524 501 Y HA 0.310 4.860 4.550 -0.000 0.000 0.270 501 Y C 0.925 176.880 175.900 0.091 0.000 1.094 501 Y CA -0.143 57.937 58.100 -0.033 0.000 1.276 501 Y CB 0.481 38.786 38.460 -0.258 0.000 1.130 501 Y HN 0.579 nan 8.280 nan 0.000 0.536 502 I N -2.443 118.213 120.570 0.143 0.000 2.846 502 I HA 0.400 4.570 4.170 -0.000 0.000 0.307 502 I C 0.588 176.826 176.117 0.202 0.000 1.053 502 I CA -0.763 60.605 61.300 0.114 0.000 1.050 502 I CB 2.024 39.991 38.000 -0.054 0.000 1.239 502 I HN 0.075 nan 8.210 nan 0.000 0.439 503 H N 1.965 121.174 119.070 0.232 0.000 3.622 503 H HA 0.475 5.031 4.556 0.000 0.000 0.259 503 H C -0.680 174.868 175.328 0.368 0.000 1.145 503 H CA -0.472 55.755 56.048 0.297 0.000 1.178 503 H CB 0.808 30.664 29.762 0.156 0.000 1.542 503 H HN 0.662 nan 8.280 nan 0.000 0.586 504 K N 1.587 121.995 120.400 0.014 0.000 2.557 504 K HA 0.418 4.738 4.320 -0.000 0.000 0.257 504 K C -1.740 174.950 176.600 0.150 0.000 0.933 504 K CA -0.648 55.651 56.287 0.021 0.000 0.820 504 K CB 3.198 35.576 32.500 -0.204 0.000 1.330 504 K HN 0.086 nan 8.250 nan 0.000 0.432 505 V N 0.894 120.878 119.914 0.115 0.000 2.577 505 V HA 0.681 4.801 4.120 -0.000 0.000 0.303 505 V C -0.510 175.521 176.094 -0.106 0.000 1.042 505 V CA -0.962 61.333 62.300 -0.009 0.000 0.872 505 V CB 1.234 32.988 31.823 -0.115 0.000 0.998 505 V HN 0.455 nan 8.190 nan 0.000 0.423 506 V N 2.071 121.947 119.914 -0.063 0.000 2.398 506 V HA 0.754 4.874 4.120 -0.000 0.000 0.286 506 V C -0.321 175.702 176.094 -0.118 0.000 1.026 506 V CA -0.369 61.925 62.300 -0.010 0.000 0.868 506 V CB 0.882 32.767 31.823 0.104 0.000 0.982 506 V HN 0.674 nan 8.190 nan 0.000 0.443 507 F N 3.293 123.214 119.950 -0.049 0.000 2.390 507 F HA 0.412 4.939 4.527 -0.000 0.000 0.307 507 F C 2.166 177.922 175.800 -0.074 0.000 1.227 507 F CA 0.510 58.448 58.000 -0.103 0.000 1.179 507 F CB 1.079 39.988 39.000 -0.151 0.000 1.280 507 F HN 0.755 nan 8.300 nan 0.000 0.548 508 S N -0.407 115.365 115.700 0.120 0.000 2.382 508 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 508 S C 1.129 175.761 174.600 0.053 0.000 1.027 508 S CA 1.343 59.575 58.200 0.053 0.000 0.991 508 S CB -0.689 62.529 63.200 0.028 0.000 0.823 508 S HN 0.758 nan 8.310 nan 0.000 0.469 509 D N 0.323 120.759 120.400 0.060 0.000 2.319 509 D HA 0.216 4.856 4.640 -0.000 0.000 0.230 509 D C 1.401 177.715 176.300 0.023 0.000 1.094 509 D CA 0.646 54.659 54.000 0.021 0.000 0.856 509 D CB -0.339 40.451 40.800 -0.018 0.000 0.915 509 D HN 0.652 nan 8.370 nan 0.000 0.517 510 G N 0.314 109.147 108.800 0.056 0.000 2.217 510 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.246 510 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.246 510 G C 0.445 175.382 174.900 0.062 0.000 0.990 510 G CA 0.187 45.316 45.100 0.049 0.000 0.627 510 G HN 0.416 nan 8.290 nan 0.000 0.522 511 S N 1.087 116.828 115.700 0.068 0.000 2.572 511 S HA 0.509 4.979 4.470 -0.000 0.000 0.279 511 S C 0.227 174.993 174.600 0.276 0.000 1.341 511 S CA 0.715 58.952 58.200 0.063 0.000 1.043 511 S CB 1.084 64.173 63.200 -0.186 0.000 0.887 511 S HN 0.885 nan 8.310 nan 0.000 0.516 512 E N 0.793 121.109 120.200 0.194 0.000 2.383 512 E HA 0.605 4.955 4.350 -0.000 0.000 0.275 512 E C -1.455 175.213 176.600 0.113 0.000 0.918 512 E CA -1.183 55.333 56.400 0.193 0.000 0.764 512 E CB 1.384 31.122 29.700 0.062 0.000 1.252 512 E HN 0.156 nan 8.360 nan 0.000 0.449 513 K N 1.888 122.314 120.400 0.043 0.000 2.507 513 K HA 0.290 4.610 4.320 -0.000 0.000 0.252 513 K C -1.313 175.014 176.600 -0.455 0.000 0.943 513 K CA -0.433 55.742 56.287 -0.186 0.000 0.808 513 K CB 1.990 34.393 32.500 -0.162 0.000 1.142 513 K HN 0.702 nan 8.250 nan 0.000 0.426 514 E N 2.438 122.393 120.200 -0.407 0.000 2.248 514 E HA 0.335 4.685 4.350 -0.000 0.000 0.272 514 E C -0.816 175.476 176.600 -0.513 0.000 1.008 514 E CA -0.623 55.575 56.400 -0.335 0.000 0.856 514 E CB 1.064 30.697 29.700 -0.112 0.000 1.120 514 E HN 0.273 nan 8.360 nan 0.000 0.397 515 F N 1.571 121.563 119.950 0.070 0.000 2.366 515 F HA 0.174 4.701 4.527 -0.000 0.000 0.366 515 F C 0.454 176.291 175.800 0.061 0.000 1.096 515 F CA -0.829 57.211 58.000 0.066 0.000 1.060 515 F CB 1.131 40.172 39.000 0.068 0.000 1.282 515 F HN 0.273 nan 8.300 nan 0.000 0.450 516 S N 1.531 117.330 115.700 0.165 0.000 2.614 516 S HA 0.504 4.974 4.470 -0.000 0.000 0.265 516 S C -0.401 174.267 174.600 0.114 0.000 1.303 516 S CA -0.856 57.408 58.200 0.107 0.000 1.000 516 S CB 0.952 64.190 63.200 0.063 0.000 0.935 516 S HN 0.590 nan 8.310 nan 0.000 0.551 517 N N -0.619 118.126 118.700 0.076 0.000 2.648 517 N HA 0.343 5.083 4.740 -0.000 0.000 0.261 517 N C -0.678 174.917 175.510 0.142 0.000 1.138 517 N CA -0.903 52.197 53.050 0.083 0.000 0.804 517 N CB 0.476 38.974 38.487 0.018 0.000 1.237 517 N HN 0.602 nan 8.380 nan 0.000 0.532 518 V N -0.518 119.474 119.914 0.130 0.000 2.614 518 V HA 0.811 4.931 4.120 -0.000 0.000 0.291 518 V C 1.064 177.228 176.094 0.116 0.000 1.049 518 V CA -0.623 61.754 62.300 0.128 0.000 1.038 518 V CB 0.400 32.262 31.823 0.065 0.000 0.980 518 V HN 0.558 nan 8.190 nan 0.000 0.481 519 G N 3.269 112.094 108.800 0.041 0.000 2.537 519 G HA2 0.583 4.543 3.960 -0.000 0.000 0.273 519 G HA3 0.583 4.543 3.960 -0.000 0.000 0.273 519 G C -0.271 174.503 174.900 -0.209 0.000 1.189 519 G CA -0.380 44.492 45.100 -0.379 0.000 0.881 519 G HN 0.952 nan 8.290 nan 0.000 0.535 520 T N -0.221 114.198 114.554 -0.225 0.000 2.861 520 T HA 0.393 4.743 4.350 -0.000 0.000 0.287 520 T C 0.021 174.634 174.700 -0.144 0.000 1.003 520 T CA -0.709 61.322 62.100 -0.117 0.000 0.977 520 T CB 1.915 70.757 68.868 -0.043 0.000 0.996 520 T HN 0.571 nan 8.240 nan 0.000 0.448 521 R N 1.889 122.321 120.500 -0.113 0.000 2.343 521 R HA 0.458 4.798 4.340 -0.000 0.000 0.326 521 R C 0.950 177.174 176.300 -0.127 0.000 1.055 521 R CA -0.078 55.956 56.100 -0.110 0.000 0.961 521 R CB -0.078 30.180 30.300 -0.069 0.000 0.978 521 R HN 0.828 nan 8.270 nan 0.000 0.443 522 A N 5.975 128.687 122.820 -0.181 0.000 2.147 522 A HA 0.174 4.494 4.320 -0.000 0.000 0.211 522 A C 0.566 178.000 177.584 -0.250 0.000 1.160 522 A CA 0.591 52.444 52.037 -0.307 0.000 0.781 522 A CB 0.026 18.766 19.000 -0.433 0.000 0.842 522 A HN 0.797 nan 8.150 nan 0.000 0.475 523 M N -2.653 116.895 119.600 -0.086 0.000 2.694 523 M HA 0.411 4.891 4.480 -0.000 0.000 0.276 523 M C -1.764 174.551 176.300 0.025 0.000 1.167 523 M CA -0.858 54.481 55.300 0.066 0.000 0.849 523 M CB 0.952 33.684 32.600 0.220 0.000 1.705 523 M HN -0.158 nan 8.290 nan 0.000 0.504 524 K N 1.169 121.585 120.400 0.026 0.000 2.397 524 K HA 0.003 4.323 4.320 -0.000 0.000 0.265 524 K C 0.672 177.304 176.600 0.053 0.000 0.982 524 K CA 0.186 56.487 56.287 0.024 0.000 0.931 524 K CB 0.730 33.238 32.500 0.013 0.000 0.943 524 K HN 0.772 nan 8.250 nan 0.000 0.501 525 E N 1.048 121.282 120.200 0.056 0.000 2.106 525 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 525 E C 1.651 178.324 176.600 0.121 0.000 0.984 525 E CA 1.837 58.289 56.400 0.087 0.000 0.806 525 E CB 0.124 29.868 29.700 0.073 0.000 0.750 525 E HN 0.782 nan 8.360 nan 0.000 0.458 526 T N -1.640 112.972 114.554 0.097 0.000 2.746 526 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 526 T C 1.986 176.761 174.700 0.126 0.000 1.039 526 T CA 1.822 63.994 62.100 0.120 0.000 1.142 526 T CB -0.830 68.086 68.868 0.081 0.000 0.866 526 T HN 0.027 nan 8.240 nan 0.000 0.444 527 T N 2.424 117.029 114.554 0.084 0.000 2.674 527 T HA 0.073 4.423 4.350 -0.000 0.000 0.265 527 T C 2.540 177.309 174.700 0.115 0.000 1.039 527 T CA 1.363 63.506 62.100 0.072 0.000 1.150 527 T CB -0.987 67.913 68.868 0.055 0.000 0.864 527 T HN 0.597 nan 8.240 nan 0.000 0.427 528 A N 0.805 123.717 122.820 0.154 0.000 1.892 528 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 528 A C 2.145 179.782 177.584 0.089 0.000 1.188 528 A CA 1.944 54.097 52.037 0.192 0.000 0.631 528 A CB -1.201 17.892 19.000 0.155 0.000 0.822 528 A HN 0.586 nan 8.150 nan 0.000 0.447 529 Y N -0.099 120.191 120.300 -0.016 0.000 2.145 529 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 529 Y C 2.413 178.254 175.900 -0.098 0.000 1.145 529 Y CA 2.143 60.199 58.100 -0.073 0.000 1.148 529 Y CB -0.368 38.097 38.460 0.007 0.000 0.981 529 Y HN 0.285 nan 8.280 nan 0.000 0.507 530 M N -1.083 118.457 119.600 -0.100 0.000 2.080 530 M HA -0.293 4.187 4.480 -0.000 0.000 0.260 530 M C 2.085 178.227 176.300 -0.262 0.000 1.068 530 M CA 1.640 56.825 55.300 -0.192 0.000 1.109 530 M CB -0.303 32.260 32.600 -0.062 0.000 1.342 530 M HN 0.333 nan 8.290 nan 0.000 0.405 531 M N -0.466 119.001 119.600 -0.221 0.000 2.065 531 M HA -0.160 4.320 4.480 -0.000 0.000 0.259 531 M C 2.217 178.268 176.300 -0.414 0.000 1.069 531 M CA 1.939 57.036 55.300 -0.338 0.000 1.110 531 M CB -1.821 30.501 32.600 -0.464 0.000 1.328 531 M HN 0.259 nan 8.290 nan 0.000 0.405 532 T N 0.196 114.503 114.554 -0.412 0.000 2.684 532 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 532 T C 1.513 175.930 174.700 -0.472 0.000 1.036 532 T CA 1.980 63.812 62.100 -0.445 0.000 1.148 532 T CB -0.473 67.966 68.868 -0.715 0.000 0.863 532 T HN 0.373 nan 8.240 nan 0.000 0.436 533 D N 0.419 120.484 120.400 -0.558 0.000 2.123 533 D HA -0.073 4.567 4.640 -0.000 0.000 0.196 533 D C 2.142 178.269 176.300 -0.289 0.000 0.992 533 D CA 1.206 54.923 54.000 -0.471 0.000 0.833 533 D CB -0.127 40.316 40.800 -0.596 0.000 0.954 533 D HN 0.338 nan 8.370 nan 0.000 0.455 534 M N -0.813 118.624 119.600 -0.270 0.000 2.098 534 M HA -0.083 4.397 4.480 -0.000 0.000 0.262 534 M C 2.355 178.542 176.300 -0.188 0.000 1.072 534 M CA 1.075 56.258 55.300 -0.196 0.000 1.133 534 M CB -0.276 32.202 32.600 -0.203 0.000 1.344 534 M HN 0.108 nan 8.290 nan 0.000 0.414 535 M N -0.266 119.195 119.600 -0.231 0.000 2.346 535 M HA -0.209 4.271 4.480 -0.000 0.000 0.263 535 M C 2.026 178.209 176.300 -0.195 0.000 1.064 535 M CA 1.354 56.526 55.300 -0.213 0.000 1.083 535 M CB -0.432 32.017 32.600 -0.252 0.000 1.399 535 M HN 0.190 nan 8.290 nan 0.000 0.435 536 K N 0.187 120.466 120.400 -0.201 0.000 2.063 536 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 536 K C 1.953 178.483 176.600 -0.116 0.000 1.048 536 K CA 2.000 58.201 56.287 -0.143 0.000 0.928 536 K CB -0.147 32.276 32.500 -0.129 0.000 0.713 536 K HN 0.467 nan 8.250 nan 0.000 0.442 537 T N -2.027 112.454 114.554 -0.122 0.000 3.035 537 T HA -0.030 4.320 4.350 -0.000 0.000 0.268 537 T C 1.821 176.463 174.700 -0.098 0.000 1.109 537 T CA 0.816 62.846 62.100 -0.117 0.000 1.119 537 T CB -0.175 68.677 68.868 -0.027 0.000 0.900 537 T HN -0.052 nan 8.240 nan 0.000 0.503 538 V N 1.223 121.083 119.914 -0.090 0.000 2.392 538 V HA -0.073 4.047 4.120 -0.000 0.000 0.249 538 V C 2.501 178.573 176.094 -0.037 0.000 1.059 538 V CA 1.300 63.557 62.300 -0.071 0.000 1.051 538 V CB -0.693 31.075 31.823 -0.092 0.000 0.658 538 V HN 0.388 nan 8.190 nan 0.000 0.455 539 L N 0.453 121.667 121.223 -0.016 0.000 2.395 539 L HA -0.007 4.333 4.340 -0.000 0.000 0.218 539 L C 2.356 179.225 176.870 -0.002 0.000 1.130 539 L CA 1.834 56.717 54.840 0.072 0.000 0.826 539 L CB -0.519 41.630 42.059 0.150 0.000 0.941 539 L HN 0.563 nan 8.230 nan 0.000 0.451 540 S N -2.509 113.072 115.700 -0.200 0.000 2.591 540 S HA 0.057 4.527 4.470 -0.000 0.000 0.235 540 S C 1.536 175.845 174.600 -0.487 0.000 1.074 540 S CA 0.054 57.932 58.200 -0.537 0.000 0.925 540 S CB -0.361 62.364 63.200 -0.791 0.000 0.818 540 S HN 0.365 nan 8.310 nan 0.000 0.535 541 Y N 1.548 121.798 120.300 -0.084 0.000 2.557 541 Y HA 0.553 5.103 4.550 0.000 0.000 0.247 541 Y C 1.536 177.396 175.900 -0.065 0.000 1.164 541 Y CA -0.641 57.420 58.100 -0.065 0.000 1.218 541 Y CB 0.931 39.375 38.460 -0.027 0.000 1.210 541 Y HN 0.500 nan 8.280 nan 0.000 0.529 542 G N 0.102 108.915 108.800 0.022 0.000 3.392 542 G HA2 0.123 4.083 3.960 -0.000 0.000 0.185 542 G HA3 0.123 4.083 3.960 -0.000 0.000 0.185 542 G C 1.045 175.918 174.900 -0.045 0.000 1.206 542 G CA 0.432 45.511 45.100 -0.035 0.000 0.776 542 G HN 0.061 nan 8.290 nan 0.000 0.697 543 T N -2.043 112.475 114.554 -0.059 0.000 2.978 543 T HA 0.190 4.540 4.350 -0.000 0.000 0.262 543 T C 1.730 176.426 174.700 -0.008 0.000 1.063 543 T CA 1.337 63.397 62.100 -0.066 0.000 1.140 543 T CB -0.044 68.766 68.868 -0.097 0.000 0.886 543 T HN 0.745 nan 8.240 nan 0.000 0.470 544 G N 0.971 109.804 108.800 0.054 0.000 3.943 544 G HA2 0.292 4.252 3.960 -0.000 0.000 0.275 544 G HA3 0.292 4.252 3.960 -0.000 0.000 0.275 544 G C 0.642 175.621 174.900 0.133 0.000 1.234 544 G CA -0.499 44.720 45.100 0.198 0.000 1.522 544 G HN 0.489 nan 8.290 nan 0.000 0.636 545 Q N -0.253 119.574 119.800 0.045 0.000 2.403 545 Q HA 0.074 4.414 4.340 -0.000 0.000 0.203 545 Q C 1.701 177.723 176.000 0.037 0.000 0.932 545 Q CA -0.036 55.783 55.803 0.027 0.000 0.945 545 Q CB 0.216 28.933 28.738 -0.034 0.000 1.045 545 Q HN 0.418 nan 8.270 nan 0.000 0.511 546 N N -0.132 118.568 118.700 -0.001 0.000 2.446 546 N HA 0.007 4.747 4.740 -0.000 0.000 0.179 546 N C 0.753 176.228 175.510 -0.057 0.000 1.054 546 N CA 0.486 53.517 53.050 -0.031 0.000 0.905 546 N CB 0.496 38.942 38.487 -0.068 0.000 0.973 546 N HN 0.109 nan 8.380 nan 0.000 0.448 547 A N -0.179 122.590 122.820 -0.085 0.000 2.423 547 A HA 0.057 4.377 4.320 -0.000 0.000 0.246 547 A C 0.066 177.657 177.584 0.013 0.000 1.278 547 A CA -0.449 51.515 52.037 -0.121 0.000 0.903 547 A CB -0.310 18.385 19.000 -0.509 0.000 0.997 547 A HN 0.277 nan 8.150 nan 0.000 0.510 548 Y N 0.764 121.024 120.300 -0.067 0.000 2.465 548 Y HA 0.485 5.035 4.550 0.000 0.000 0.331 548 Y C -0.539 175.285 175.900 -0.127 0.000 1.102 548 Y CA -0.196 57.856 58.100 -0.081 0.000 1.358 548 Y CB 0.236 38.651 38.460 -0.076 0.000 1.213 548 Y HN 0.142 nan 8.280 nan 0.000 0.525 549 L N 7.638 128.308 121.223 -0.921 0.000 2.372 549 L HA 0.426 4.766 4.340 -0.000 0.000 0.274 549 L C 0.944 177.065 176.870 -1.248 0.000 0.988 549 L CA -0.568 53.680 54.840 -0.986 0.000 0.833 549 L CB 1.727 43.210 42.059 -0.960 0.000 1.236 549 L HN 0.879 nan 8.230 nan 0.000 0.410 550 A N 4.964 127.226 122.820 -0.930 0.000 1.917 550 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 550 A C 1.604 179.051 177.584 -0.228 0.000 1.182 550 A CA 1.633 53.410 52.037 -0.434 0.000 0.633 550 A CB -0.353 18.675 19.000 0.047 0.000 0.819 550 A HN 0.943 nan 8.150 nan 0.000 0.448 551 W N -2.236 118.986 121.300 -0.130 0.000 3.290 551 W HA 0.522 5.182 4.660 -0.000 0.000 0.287 551 W C -0.207 176.275 176.519 -0.061 0.000 1.288 551 W CA -0.513 56.794 57.345 -0.065 0.000 1.725 551 W CB -0.516 28.917 29.460 -0.045 0.000 1.103 551 W HN 0.215 nan 8.180 nan 0.000 0.670 552 L N 3.712 124.596 121.223 -0.565 0.000 2.316 552 L HA 0.548 4.888 4.340 -0.000 0.000 0.280 552 L C -2.753 173.978 176.870 -0.232 0.000 1.006 552 L CA -2.360 52.203 54.840 -0.461 0.000 0.836 552 L CB 1.280 42.756 42.059 -0.972 0.000 1.221 552 L HN -0.354 nan 8.230 nan 0.000 0.418 553 P HA 0.280 nan 4.420 nan 0.000 0.270 553 P C -1.647 175.768 177.300 0.193 0.000 1.242 553 P CA 0.006 63.159 63.100 0.088 0.000 0.768 553 P CB 0.465 32.230 31.700 0.109 0.000 0.820 554 Q N 2.182 122.112 119.800 0.217 0.000 2.545 554 Q HA 0.810 5.150 4.340 -0.000 0.000 0.273 554 Q C -2.062 173.942 176.000 0.007 0.000 0.975 554 Q CA -1.256 54.675 55.803 0.213 0.000 0.876 554 Q CB 1.449 30.272 28.738 0.142 0.000 1.472 554 Q HN 0.313 nan 8.270 nan 0.000 0.389 555 A N 0.629 123.274 122.820 -0.291 0.000 2.413 555 A HA 1.052 5.372 4.320 -0.000 0.000 0.307 555 A C -0.426 176.810 177.584 -0.581 0.000 1.087 555 A CA -0.133 51.632 52.037 -0.454 0.000 0.750 555 A CB 1.982 20.650 19.000 -0.554 0.000 1.296 555 A HN 1.153 nan 8.150 nan 0.000 0.423 556 G N -0.107 108.469 108.800 -0.372 0.000 2.606 556 G HA2 0.580 4.540 3.960 -0.000 0.000 0.300 556 G HA3 0.580 4.540 3.960 -0.000 0.000 0.300 556 G C -1.696 172.946 174.900 -0.429 0.000 1.360 556 G CA -0.590 44.223 45.100 -0.478 0.000 0.783 556 G HN 0.806 nan 8.290 nan 0.000 0.484 557 K N -0.129 119.901 120.400 -0.617 0.000 2.464 557 K HA 0.716 5.036 4.320 -0.000 0.000 0.253 557 K C -0.072 176.203 176.600 -0.541 0.000 0.933 557 K CA -0.428 55.635 56.287 -0.373 0.000 0.801 557 K CB 1.735 34.218 32.500 -0.028 0.000 1.271 557 K HN 0.787 nan 8.250 nan 0.000 0.430 558 T N -0.150 114.254 114.554 -0.250 0.000 2.928 558 T HA 0.783 5.133 4.350 -0.000 0.000 0.284 558 T C 0.309 174.983 174.700 -0.043 0.000 1.008 558 T CA -0.821 61.215 62.100 -0.107 0.000 1.057 558 T CB 1.592 70.457 68.868 -0.005 0.000 1.018 558 T HN 0.578 nan 8.240 nan 0.000 0.493 559 G N -0.133 108.656 108.800 -0.018 0.000 2.563 559 G HA2 0.607 4.567 3.960 -0.000 0.000 0.302 559 G HA3 0.607 4.567 3.960 -0.000 0.000 0.302 559 G C -1.063 173.816 174.900 -0.035 0.000 1.301 559 G CA -0.928 44.172 45.100 0.000 0.000 0.965 559 G HN 0.777 nan 8.290 nan 0.000 0.480 560 T N 0.828 115.369 114.554 -0.022 0.000 3.337 560 T HA 0.366 4.716 4.350 -0.000 0.000 0.321 560 T C 0.365 175.037 174.700 -0.046 0.000 0.852 560 T CA -0.436 61.639 62.100 -0.042 0.000 1.242 560 T CB 0.359 69.234 68.868 0.013 0.000 0.979 560 T HN 0.999 nan 8.240 nan 0.000 0.508 561 S N 2.978 118.628 115.700 -0.083 0.000 2.596 561 S HA 0.514 4.984 4.470 -0.000 0.000 0.260 561 S C 0.390 174.888 174.600 -0.170 0.000 1.336 561 S CA -0.401 57.749 58.200 -0.083 0.000 0.993 561 S CB 0.513 63.666 63.200 -0.078 0.000 0.923 561 S HN 0.765 nan 8.310 nan 0.000 0.567 562 N N -1.303 117.304 118.700 -0.154 0.000 2.966 562 N HA 0.516 5.255 4.740 -0.000 0.000 0.314 562 N C -1.786 173.573 175.510 -0.250 0.000 1.397 562 N CA -1.006 51.922 53.050 -0.202 0.000 0.776 562 N CB 0.180 38.650 38.487 -0.028 0.000 1.576 562 N HN 0.675 nan 8.380 nan 0.000 0.592 563 Y N -0.946 119.357 120.300 0.006 0.000 2.453 563 Y HA 0.418 4.968 4.550 -0.000 0.000 0.326 563 Y C 0.954 176.872 175.900 0.029 0.000 1.186 563 Y CA -0.826 57.283 58.100 0.015 0.000 1.200 563 Y CB 1.551 40.014 38.460 0.006 0.000 1.247 563 Y HN 0.626 nan 8.280 nan 0.000 0.482 564 T N -2.383 112.300 114.554 0.215 0.000 2.813 564 T HA 0.033 4.383 4.350 -0.000 0.000 0.297 564 T C 0.603 175.377 174.700 0.123 0.000 1.036 564 T CA -0.647 61.533 62.100 0.134 0.000 1.044 564 T CB 0.707 69.633 68.868 0.096 0.000 0.993 564 T HN 0.559 nan 8.240 nan 0.000 0.535 565 D N 0.095 120.550 120.400 0.090 0.000 2.133 565 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 565 D C 1.891 178.227 176.300 0.060 0.000 0.997 565 D CA 1.109 55.151 54.000 0.069 0.000 0.840 565 D CB -0.231 40.605 40.800 0.059 0.000 0.947 565 D HN 0.746 nan 8.370 nan 0.000 0.452 566 E N 1.021 121.261 120.200 0.068 0.000 2.070 566 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 566 E C 1.789 178.458 176.600 0.116 0.000 1.004 566 E CA 1.117 57.566 56.400 0.082 0.000 0.805 566 E CB 0.055 29.808 29.700 0.089 0.000 0.744 566 E HN 0.434 nan 8.360 nan 0.000 0.451 567 E N 0.019 120.281 120.200 0.104 0.000 2.072 567 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 567 E C 2.331 178.897 176.600 -0.057 0.000 0.985 567 E CA 1.090 57.522 56.400 0.053 0.000 0.801 567 E CB -0.106 29.608 29.700 0.025 0.000 0.750 567 E HN 0.340 nan 8.360 nan 0.000 0.452 568 I N 0.969 121.527 120.570 -0.020 0.000 2.315 568 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 568 I C 2.111 178.202 176.117 -0.044 0.000 1.117 568 I CA 1.181 62.455 61.300 -0.044 0.000 1.404 568 I CB -0.150 37.861 38.000 0.019 0.000 1.071 568 I HN 0.082 nan 8.210 nan 0.000 0.419 569 E N 0.747 120.935 120.200 -0.020 0.000 2.060 569 E HA -0.116 4.234 4.350 -0.000 0.000 0.189 569 E C 1.627 178.186 176.600 -0.069 0.000 0.974 569 E CA 1.158 57.538 56.400 -0.033 0.000 0.808 569 E CB 0.047 29.737 29.700 -0.016 0.000 0.768 569 E HN 0.449 nan 8.360 nan 0.000 0.453 570 N N -0.955 117.696 118.700 -0.080 0.000 2.388 570 N HA 0.034 4.774 4.740 -0.000 0.000 0.176 570 N C 1.037 176.296 175.510 -0.418 0.000 1.062 570 N CA 0.628 53.538 53.050 -0.234 0.000 0.895 570 N CB 0.445 38.771 38.487 -0.268 0.000 1.018 570 N HN 0.155 nan 8.380 nan 0.000 0.456 571 H N -1.380 117.622 119.070 -0.113 0.000 3.255 571 H HA 0.334 4.890 4.556 -0.000 0.000 0.256 571 H C -0.398 174.810 175.328 -0.200 0.000 1.049 571 H CA -0.040 55.923 56.048 -0.141 0.000 1.202 571 H CB 1.496 31.174 29.762 -0.139 0.000 1.497 571 H HN 0.032 nan 8.280 nan 0.000 0.503 572 I N 2.977 123.458 120.570 -0.148 0.000 2.382 572 I HA 0.103 4.273 4.170 -0.000 0.000 0.285 572 I C -0.231 175.814 176.117 -0.119 0.000 1.007 572 I CA -0.501 60.680 61.300 -0.198 0.000 1.142 572 I CB 1.308 39.081 38.000 -0.379 0.000 1.289 572 I HN -0.193 nan 8.210 nan 0.000 0.453 573 K N 4.920 125.265 120.400 -0.091 0.000 2.457 573 K HA 0.476 4.796 4.320 -0.000 0.000 0.226 573 K C -0.258 176.315 176.600 -0.045 0.000 1.114 573 K CA -0.249 56.000 56.287 -0.064 0.000 1.089 573 K CB 1.064 33.528 32.500 -0.060 0.000 1.739 573 K HN 0.523 nan 8.250 nan 0.000 0.473 574 T N -0.666 113.867 114.554 -0.036 0.000 2.853 574 T HA 0.212 4.562 4.350 -0.000 0.000 0.311 574 T C 0.198 174.899 174.700 0.002 0.000 1.307 574 T CA -0.426 61.666 62.100 -0.013 0.000 1.019 574 T CB 1.295 70.159 68.868 -0.006 0.000 1.264 574 T HN 0.300 nan 8.240 nan 0.000 0.497 575 S N 1.423 117.133 115.700 0.018 0.000 2.559 575 S HA 0.293 4.763 4.470 -0.000 0.000 0.226 575 S C 0.585 175.225 174.600 0.066 0.000 1.000 575 S CA -0.497 57.724 58.200 0.034 0.000 0.948 575 S CB 0.014 63.230 63.200 0.026 0.000 0.870 575 S HN 0.694 nan 8.310 nan 0.000 0.497 576 Q N 0.717 120.558 119.800 0.068 0.000 2.492 576 Q HA 0.262 4.602 4.340 -0.000 0.000 0.238 576 Q C -0.918 175.178 176.000 0.160 0.000 1.045 576 Q CA -0.246 55.623 55.803 0.111 0.000 0.934 576 Q CB 0.458 29.249 28.738 0.088 0.000 1.276 576 Q HN 0.487 nan 8.270 nan 0.000 0.521 577 F N 2.341 122.330 119.950 0.064 0.000 2.471 577 F HA 0.242 4.769 4.527 0.000 0.000 0.365 577 F C -0.242 175.602 175.800 0.074 0.000 1.095 577 F CA -0.383 57.665 58.000 0.081 0.000 1.174 577 F CB 0.219 39.268 39.000 0.082 0.000 1.105 577 F HN 0.210 nan 8.300 nan 0.000 0.535 578 V N 2.813 122.509 119.914 -0.364 0.000 3.126 578 V HA 1.030 5.150 4.120 -0.000 0.000 0.314 578 V C -0.870 175.031 176.094 -0.323 0.000 1.138 578 V CA -0.712 61.473 62.300 -0.192 0.000 1.034 578 V CB 1.220 33.060 31.823 0.029 0.000 1.075 578 V HN 1.161 nan 8.190 nan 0.000 0.442 579 A N 1.915 124.646 122.820 -0.148 0.000 2.555 579 A HA 0.848 5.168 4.320 -0.000 0.000 0.297 579 A C -2.657 174.785 177.584 -0.237 0.000 1.060 579 A CA -0.760 51.111 52.037 -0.275 0.000 0.710 579 A CB 1.621 20.460 19.000 -0.269 0.000 1.282 579 A HN 0.605 nan 8.150 nan 0.000 0.399 580 P HA 0.058 nan 4.420 nan 0.000 0.222 580 P C -0.311 176.910 177.300 -0.132 0.000 1.153 580 P CA 1.238 64.181 63.100 -0.261 0.000 0.798 580 P CB 0.178 31.610 31.700 -0.447 0.000 0.796 581 D N -0.410 119.872 120.400 -0.197 0.000 2.879 581 D HA 0.324 4.964 4.640 -0.000 0.000 0.236 581 D C -0.857 175.279 176.300 -0.274 0.000 1.171 581 D CA -0.156 53.701 54.000 -0.240 0.000 0.868 581 D CB 2.577 43.326 40.800 -0.085 0.000 1.598 581 D HN -0.129 nan 8.370 nan 0.000 0.497 582 E N 1.419 121.393 120.200 -0.377 0.000 2.222 582 E HA 0.651 5.001 4.350 -0.000 0.000 0.267 582 E C -1.614 174.796 176.600 -0.316 0.000 0.884 582 E CA -0.504 55.733 56.400 -0.271 0.000 0.764 582 E CB 1.415 30.985 29.700 -0.216 0.000 1.169 582 E HN 0.333 nan 8.360 nan 0.000 0.413 583 L N 3.402 124.511 121.223 -0.191 0.000 2.393 583 L HA 0.688 5.028 4.340 -0.000 0.000 0.260 583 L C -1.195 175.698 176.870 0.039 0.000 1.002 583 L CA -0.971 53.766 54.840 -0.171 0.000 0.818 583 L CB 1.838 43.733 42.059 -0.272 0.000 1.369 583 L HN 0.583 nan 8.230 nan 0.000 0.412 584 F N 1.392 121.299 119.950 -0.071 0.000 2.689 584 F HA 0.741 5.268 4.527 -0.000 0.000 0.332 584 F C -0.957 174.787 175.800 -0.094 0.000 1.209 584 F CA -0.438 57.498 58.000 -0.107 0.000 1.028 584 F CB 1.475 40.374 39.000 -0.168 0.000 1.291 584 F HN 0.474 nan 8.300 nan 0.000 0.500 585 A N 4.306 126.826 122.820 -0.500 0.000 2.291 585 A HA 0.866 5.186 4.320 -0.000 0.000 0.311 585 A C -0.369 176.749 177.584 -0.777 0.000 1.224 585 A CA 0.016 51.721 52.037 -0.553 0.000 0.821 585 A CB 0.619 19.057 19.000 -0.937 0.000 1.172 585 A HN 1.089 nan 8.150 nan 0.000 0.494 586 G N 0.570 109.161 108.800 -0.348 0.000 2.798 586 G HA2 0.779 4.739 3.960 -0.000 0.000 0.286 586 G HA3 0.779 4.739 3.960 -0.000 0.000 0.286 586 G C -1.202 173.914 174.900 0.360 0.000 1.389 586 G CA -0.525 44.470 45.100 -0.175 0.000 0.894 586 G HN 1.454 nan 8.290 nan 0.000 0.488 587 Y N -2.272 118.280 120.300 0.421 0.000 2.656 587 Y HA 0.781 5.331 4.550 -0.000 0.000 0.334 587 Y C 0.147 176.341 175.900 0.490 0.000 1.179 587 Y CA -0.728 57.655 58.100 0.472 0.000 1.050 587 Y CB 0.819 39.543 38.460 0.441 0.000 1.308 587 Y HN 0.888 nan 8.280 nan 0.000 0.456 588 T N -1.729 113.210 114.554 0.641 0.000 2.780 588 T HA 0.399 4.749 4.350 -0.000 0.000 0.263 588 T C 0.613 175.618 174.700 0.508 0.000 0.993 588 T CA -0.419 61.984 62.100 0.505 0.000 1.010 588 T CB 1.227 70.246 68.868 0.251 0.000 1.642 588 T HN 0.776 nan 8.240 nan 0.000 0.587 589 R N 0.139 120.644 120.500 0.009 0.000 2.275 589 R HA 0.232 4.572 4.340 -0.000 0.000 0.199 589 R C 1.465 177.716 176.300 -0.082 0.000 0.989 589 R CA 0.850 56.831 56.100 -0.199 0.000 1.016 589 R CB -0.019 29.931 30.300 -0.584 0.000 0.918 589 R HN 0.355 nan 8.270 nan 0.000 0.473 590 K N -1.690 118.653 120.400 -0.096 0.000 2.403 590 K HA 0.165 4.485 4.320 -0.000 0.000 0.199 590 K C -0.454 175.874 176.600 -0.454 0.000 1.199 590 K CA 0.627 56.700 56.287 -0.357 0.000 0.924 590 K CB 0.610 32.763 32.500 -0.579 0.000 1.137 590 K HN 0.020 nan 8.250 nan 0.000 0.510 591 Y N 0.152 120.554 120.300 0.170 0.000 2.425 591 Y HA 0.358 4.908 4.550 -0.000 0.000 0.344 591 Y C -0.132 175.946 175.900 0.296 0.000 0.969 591 Y CA -0.998 57.215 58.100 0.188 0.000 1.052 591 Y CB 2.341 40.889 38.460 0.146 0.000 1.215 591 Y HN -0.241 nan 8.280 nan 0.000 0.451 592 S N 5.126 121.101 115.700 0.460 0.000 2.449 592 S HA 0.657 5.127 4.470 -0.000 0.000 0.310 592 S C -0.908 173.943 174.600 0.418 0.000 1.096 592 S CA -0.577 57.903 58.200 0.467 0.000 1.095 592 S CB 0.461 63.884 63.200 0.371 0.000 1.007 592 S HN 0.746 nan 8.310 nan 0.000 0.474 593 M N 4.937 124.834 119.600 0.495 0.000 2.395 593 M HA 0.724 5.204 4.480 -0.000 0.000 0.307 593 M C -1.503 175.046 176.300 0.415 0.000 1.091 593 M CA -0.598 54.985 55.300 0.471 0.000 0.919 593 M CB 1.865 34.798 32.600 0.556 0.000 1.662 593 M HN 0.743 nan 8.290 nan 0.000 0.440 594 A N 4.686 127.721 122.820 0.359 0.000 2.375 594 A HA 0.670 4.990 4.320 -0.000 0.000 0.291 594 A C -1.459 176.439 177.584 0.523 0.000 1.160 594 A CA -0.572 51.680 52.037 0.358 0.000 0.747 594 A CB 1.038 20.156 19.000 0.197 0.000 1.170 594 A HN 0.585 nan 8.150 nan 0.000 0.458 595 V N 2.177 122.394 119.914 0.505 0.000 2.427 595 V HA 0.498 4.618 4.120 -0.000 0.000 0.286 595 V C -0.411 175.852 176.094 0.281 0.000 1.034 595 V CA -0.422 62.123 62.300 0.408 0.000 0.893 595 V CB 1.274 33.275 31.823 0.295 0.000 0.982 595 V HN 0.925 nan 8.190 nan 0.000 0.452 596 W N 5.145 126.464 121.300 0.030 0.000 2.606 596 W HA 0.722 5.382 4.660 0.000 0.000 0.332 596 W C -0.015 176.412 176.519 -0.154 0.000 1.052 596 W CA -0.248 56.949 57.345 -0.246 0.000 1.223 596 W CB 1.852 31.168 29.460 -0.241 0.000 1.383 596 W HN 0.713 nan 8.180 nan 0.000 0.524 597 T N 2.554 116.386 114.554 -1.203 0.000 2.901 597 T HA 0.942 5.292 4.350 -0.000 0.000 0.293 597 T C -0.177 173.430 174.700 -1.821 0.000 1.084 597 T CA -0.277 61.030 62.100 -1.322 0.000 1.008 597 T CB 1.523 69.998 68.868 -0.655 0.000 1.170 597 T HN 1.482 nan 8.240 nan 0.000 0.509 598 G N -0.117 107.877 108.800 -1.344 0.000 2.361 598 G HA2 0.373 4.333 3.960 -0.000 0.000 0.305 598 G HA3 0.373 4.333 3.960 -0.000 0.000 0.305 598 G C -2.133 172.441 174.900 -0.542 0.000 1.367 598 G CA -1.127 43.490 45.100 -0.805 0.000 0.951 598 G HN 0.761 nan 8.290 nan 0.000 0.615 599 Y N 0.362 120.632 120.300 -0.050 0.000 2.376 599 Y HA 0.541 5.091 4.550 -0.000 0.000 0.325 599 Y C 1.974 177.977 175.900 0.171 0.000 1.199 599 Y CA 0.384 58.515 58.100 0.052 0.000 1.206 599 Y CB 2.048 40.527 38.460 0.031 0.000 1.229 599 Y HN 0.505 nan 8.280 nan 0.000 0.480 600 S N 0.703 116.592 115.700 0.315 0.000 2.365 600 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 600 S C 0.665 175.386 174.600 0.201 0.000 1.039 600 S CA 1.410 59.757 58.200 0.245 0.000 1.033 600 S CB -0.405 62.901 63.200 0.177 0.000 0.887 600 S HN 0.651 nan 8.310 nan 0.000 0.447 601 N N 1.425 120.232 118.700 0.179 0.000 2.406 601 N HA 0.090 4.830 4.740 -0.000 0.000 0.251 601 N C 0.865 176.473 175.510 0.163 0.000 1.069 601 N CA -0.493 52.636 53.050 0.132 0.000 0.947 601 N CB 0.582 39.118 38.487 0.082 0.000 1.111 601 N HN 0.293 nan 8.380 nan 0.000 0.497 602 R N 3.305 123.906 120.500 0.168 0.000 2.200 602 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 602 R C 0.992 177.442 176.300 0.251 0.000 1.127 602 R CA 1.072 57.301 56.100 0.215 0.000 0.989 602 R CB -0.475 29.938 30.300 0.189 0.000 0.869 602 R HN 0.494 nan 8.270 nan 0.000 0.459 603 L N 1.424 122.728 121.223 0.135 0.000 2.549 603 L HA 0.015 4.355 4.340 -0.000 0.000 0.229 603 L C 0.239 177.122 176.870 0.022 0.000 1.158 603 L CA 0.454 55.326 54.840 0.052 0.000 0.842 603 L CB -0.343 41.704 42.059 -0.019 0.000 0.952 603 L HN 0.122 nan 8.230 nan 0.000 0.452 604 T N 1.910 116.487 114.554 0.038 0.000 2.727 604 T HA 0.306 4.656 4.350 -0.000 0.000 0.298 604 T C -2.331 172.381 174.700 0.021 0.000 0.942 604 T CA -1.207 60.833 62.100 -0.101 0.000 0.997 604 T CB 1.111 69.789 68.868 -0.317 0.000 0.917 604 T HN -0.088 nan 8.240 nan 0.000 0.487 605 P HA 0.388 nan 4.420 nan 0.000 0.282 605 P C -0.457 176.957 177.300 0.191 0.000 1.249 605 P CA -0.785 62.426 63.100 0.186 0.000 0.806 605 P CB 0.672 32.464 31.700 0.153 0.000 0.984 606 L N 2.214 123.568 121.223 0.219 0.000 2.397 606 L HA 0.423 4.763 4.340 -0.000 0.000 0.271 606 L C 0.354 177.290 176.870 0.110 0.000 1.148 606 L CA -0.150 54.804 54.840 0.189 0.000 0.825 606 L CB 0.533 42.607 42.059 0.026 0.000 1.117 606 L HN 0.207 nan 8.230 nan 0.000 0.456 607 V N -0.195 119.787 119.914 0.114 0.000 2.971 607 V HA 0.839 4.959 4.120 -0.000 0.000 0.309 607 V C 0.608 176.755 176.094 0.088 0.000 1.130 607 V CA -0.173 62.185 62.300 0.098 0.000 0.964 607 V CB 0.809 32.679 31.823 0.078 0.000 1.029 607 V HN 0.922 nan 8.190 nan 0.000 0.427 608 G N 2.990 111.852 108.800 0.103 0.000 2.805 608 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.360 608 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.360 608 G C 0.930 175.851 174.900 0.035 0.000 1.164 608 G CA 1.505 46.647 45.100 0.070 0.000 0.954 608 G HN 0.902 nan 8.290 nan 0.000 0.597 609 N N 1.881 120.591 118.700 0.017 0.000 2.270 609 N HA -0.020 4.720 4.740 -0.000 0.000 0.181 609 N C 2.328 177.821 175.510 -0.030 0.000 1.016 609 N CA 1.702 54.744 53.050 -0.013 0.000 0.870 609 N CB -0.904 37.572 38.487 -0.017 0.000 0.979 609 N HN 0.667 nan 8.380 nan 0.000 0.431 610 G N 0.870 109.667 108.800 -0.006 0.000 2.479 610 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.220 610 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.220 610 G C 1.555 176.412 174.900 -0.071 0.000 1.115 610 G CA 0.300 45.381 45.100 -0.033 0.000 0.757 610 G HN 0.262 nan 8.290 nan 0.000 0.560 611 L N 1.027 122.231 121.223 -0.033 0.000 2.291 611 L HA 0.017 4.357 4.340 -0.000 0.000 0.214 611 L C 2.913 179.745 176.870 -0.063 0.000 1.120 611 L CA 1.431 56.251 54.840 -0.035 0.000 0.799 611 L CB -0.244 41.842 42.059 0.044 0.000 0.925 611 L HN 0.328 nan 8.230 nan 0.000 0.446 612 T N -4.979 109.532 114.554 -0.073 0.000 3.081 612 T HA 0.059 4.409 4.350 -0.000 0.000 0.250 612 T C 1.734 176.361 174.700 -0.123 0.000 1.100 612 T CA 0.071 62.118 62.100 -0.088 0.000 1.038 612 T CB -0.104 68.716 68.868 -0.081 0.000 0.962 612 T HN 0.003 nan 8.240 nan 0.000 0.516 613 V N 2.297 122.124 119.914 -0.144 0.000 2.255 613 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 613 V C 3.222 179.227 176.094 -0.148 0.000 1.051 613 V CA 1.936 64.128 62.300 -0.180 0.000 1.018 613 V CB -1.523 30.200 31.823 -0.166 0.000 0.641 613 V HN 0.662 nan 8.190 nan 0.000 0.445 614 A N 0.130 122.868 122.820 -0.136 0.000 1.884 614 A HA -0.284 4.035 4.320 -0.000 0.000 0.219 614 A C 2.437 179.974 177.584 -0.080 0.000 1.197 614 A CA 2.931 54.918 52.037 -0.084 0.000 0.637 614 A CB -1.058 17.899 19.000 -0.073 0.000 0.827 614 A HN 0.647 nan 8.150 nan 0.000 0.450 615 A N -0.765 121.959 122.820 -0.159 0.000 1.877 615 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 615 A C 2.142 179.579 177.584 -0.245 0.000 1.186 615 A CA 1.871 53.675 52.037 -0.387 0.000 0.620 615 A CB -0.454 18.360 19.000 -0.310 0.000 0.822 615 A HN 0.567 nan 8.150 nan 0.000 0.443 616 K N -0.426 119.880 120.400 -0.156 0.000 2.026 616 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 616 K C 1.926 178.481 176.600 -0.075 0.000 1.048 616 K CA 1.395 57.613 56.287 -0.115 0.000 0.929 616 K CB -0.479 31.939 32.500 -0.137 0.000 0.713 616 K HN 0.284 nan 8.250 nan 0.000 0.439 617 V N 0.991 120.868 119.914 -0.063 0.000 2.231 617 V HA -0.329 3.791 4.120 -0.000 0.000 0.250 617 V C 2.118 178.238 176.094 0.044 0.000 1.058 617 V CA 2.156 64.462 62.300 0.011 0.000 1.022 617 V CB -0.653 31.192 31.823 0.036 0.000 0.640 617 V HN 0.306 nan 8.190 nan 0.000 0.445 618 Y N 1.362 121.615 120.300 -0.078 0.000 2.081 618 Y HA -0.313 4.237 4.550 -0.000 0.000 0.280 618 Y C 2.876 178.724 175.900 -0.087 0.000 1.163 618 Y CA 2.639 60.695 58.100 -0.073 0.000 1.135 618 Y CB -0.429 37.900 38.460 -0.219 0.000 0.970 618 Y HN 0.099 nan 8.280 nan 0.000 0.498 619 R N 0.406 120.829 120.500 -0.128 0.000 2.083 619 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 619 R C 2.406 178.630 176.300 -0.127 0.000 1.137 619 R CA 2.317 58.319 56.100 -0.163 0.000 0.951 619 R CB -0.958 29.292 30.300 -0.083 0.000 0.851 619 R HN 0.542 nan 8.270 nan 0.000 0.434 620 S N -0.271 115.400 115.700 -0.049 0.000 2.453 620 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 620 S C 1.893 176.507 174.600 0.023 0.000 1.005 620 S CA 0.935 59.154 58.200 0.032 0.000 0.949 620 S CB -0.092 63.158 63.200 0.084 0.000 0.774 620 S HN 0.406 nan 8.310 nan 0.000 0.510 621 M N 0.928 120.502 119.600 -0.044 0.000 2.193 621 M HA 0.361 4.841 4.480 -0.000 0.000 0.265 621 M C 2.038 178.326 176.300 -0.019 0.000 1.071 621 M CA 1.404 56.701 55.300 -0.005 0.000 1.140 621 M CB -0.671 31.922 32.600 -0.012 0.000 1.369 621 M HN 0.341 nan 8.290 nan 0.000 0.423 622 M N -0.056 119.418 119.600 -0.209 0.000 2.149 622 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 622 M C 1.793 178.089 176.300 -0.007 0.000 1.064 622 M CA 1.991 57.167 55.300 -0.206 0.000 1.102 622 M CB -0.775 31.523 32.600 -0.502 0.000 1.369 622 M HN 0.397 nan 8.290 nan 0.000 0.408 623 T N -1.189 113.395 114.554 0.050 0.000 2.759 623 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 623 T C 1.565 176.385 174.700 0.199 0.000 1.042 623 T CA 1.731 63.972 62.100 0.235 0.000 1.140 623 T CB -0.689 68.329 68.868 0.249 0.000 0.864 623 T HN 0.525 nan 8.240 nan 0.000 0.455 624 Y N 1.397 121.687 120.300 -0.016 0.000 2.314 624 Y HA 0.121 4.671 4.550 -0.000 0.000 0.293 624 Y C 1.812 177.641 175.900 -0.118 0.000 1.129 624 Y CA 0.864 58.869 58.100 -0.158 0.000 1.201 624 Y CB -0.320 37.906 38.460 -0.390 0.000 0.999 624 Y HN 0.125 nan 8.280 nan 0.000 0.541 625 L N -1.164 120.033 121.223 -0.042 0.000 2.418 625 L HA -0.026 4.314 4.340 -0.000 0.000 0.218 625 L C 1.838 178.729 176.870 0.035 0.000 1.125 625 L CA 0.874 55.650 54.840 -0.106 0.000 0.835 625 L CB -0.151 41.846 42.059 -0.103 0.000 0.953 625 L HN 0.105 nan 8.230 nan 0.000 0.454 626 S N -2.141 113.621 115.700 0.104 0.000 2.575 626 S HA 0.093 4.563 4.470 -0.000 0.000 0.230 626 S C 0.577 175.277 174.600 0.167 0.000 1.062 626 S CA -0.326 58.004 58.200 0.217 0.000 0.913 626 S CB 0.542 63.944 63.200 0.337 0.000 0.837 626 S HN 0.247 nan 8.310 nan 0.000 0.487 627 E N 1.149 121.386 120.200 0.063 0.000 2.351 627 E HA 0.360 4.710 4.350 -0.000 0.000 0.266 627 E C 0.820 177.321 176.600 -0.164 0.000 1.031 627 E CA 0.571 56.857 56.400 -0.190 0.000 0.911 627 E CB 0.622 30.182 29.700 -0.234 0.000 0.986 627 E HN 0.470 nan 8.360 nan 0.000 0.446 628 G N 3.064 111.764 108.800 -0.166 0.000 3.151 628 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.197 628 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.197 628 G C 0.163 175.012 174.900 -0.085 0.000 1.682 628 G CA -0.078 44.947 45.100 -0.124 0.000 1.205 628 G HN 0.640 nan 8.290 nan 0.000 0.510 629 S N 1.797 117.467 115.700 -0.051 0.000 2.580 629 S HA 0.559 5.029 4.470 -0.000 0.000 0.274 629 S C -0.055 174.541 174.600 -0.007 0.000 1.329 629 S CA -0.338 57.848 58.200 -0.023 0.000 1.036 629 S CB 1.190 64.391 63.200 0.001 0.000 0.919 629 S HN 0.471 nan 8.310 nan 0.000 0.515 630 N N 3.302 121.996 118.700 -0.011 0.000 2.442 630 N HA 0.322 5.062 4.740 -0.000 0.000 0.265 630 N C -2.639 172.884 175.510 0.022 0.000 1.138 630 N CA -1.096 51.957 53.050 0.005 0.000 0.956 630 N CB 0.376 38.858 38.487 -0.009 0.000 1.067 630 N HN 0.541 nan 8.380 nan 0.000 0.474 631 P HA 0.272 nan 4.420 nan 0.000 0.291 631 P C -0.320 176.976 177.300 -0.007 0.000 1.340 631 P CA -0.214 62.917 63.100 0.052 0.000 0.799 631 P CB 0.856 32.647 31.700 0.152 0.000 0.917 632 E N 1.563 121.716 120.200 -0.078 0.000 2.349 632 E HA 0.189 4.539 4.350 -0.000 0.000 0.265 632 E C -0.231 176.248 176.600 -0.201 0.000 1.064 632 E CA -0.491 55.840 56.400 -0.115 0.000 0.886 632 E CB 0.976 30.594 29.700 -0.137 0.000 1.036 632 E HN 0.451 nan 8.360 nan 0.000 0.413 633 D N 0.455 120.778 120.400 -0.129 0.000 2.437 633 D HA 0.180 4.820 4.640 -0.000 0.000 0.259 633 D C -0.714 175.515 176.300 -0.119 0.000 1.118 633 D CA -0.479 53.475 54.000 -0.076 0.000 1.017 633 D CB 0.715 41.581 40.800 0.110 0.000 1.120 633 D HN 0.326 nan 8.370 nan 0.000 0.541 634 W N 1.410 122.812 121.300 0.169 0.000 2.261 634 W HA 0.205 4.865 4.660 -0.000 0.000 0.323 634 W C 0.278 176.895 176.519 0.164 0.000 1.243 634 W CA -0.543 56.927 57.345 0.208 0.000 1.210 634 W CB 0.503 30.180 29.460 0.361 0.000 1.149 634 W HN 0.146 nan 8.180 nan 0.000 0.562 635 N N 3.389 122.231 118.700 0.236 0.000 2.426 635 N HA 0.181 4.921 4.740 -0.000 0.000 0.275 635 N C -0.319 175.067 175.510 -0.207 0.000 1.019 635 N CA -0.453 52.627 53.050 0.050 0.000 0.941 635 N CB 1.982 40.482 38.487 0.021 0.000 1.123 635 N HN 0.385 nan 8.380 nan 0.000 0.486 636 I N 4.360 124.694 120.570 -0.392 0.000 2.664 636 I HA 0.037 4.207 4.170 -0.000 0.000 0.284 636 I C -1.618 174.280 176.117 -0.366 0.000 1.154 636 I CA -0.933 59.896 61.300 -0.784 0.000 1.402 636 I CB 0.448 38.219 38.000 -0.381 0.000 1.395 636 I HN 0.365 nan 8.210 nan 0.000 0.545 637 P HA 0.201 nan 4.420 nan 0.000 0.277 637 P C -0.519 176.752 177.300 -0.049 0.000 1.276 637 P CA -0.216 62.813 63.100 -0.119 0.000 0.788 637 P CB 0.219 31.881 31.700 -0.064 0.000 1.114 638 E N -1.119 119.077 120.200 -0.008 0.000 2.384 638 E HA 0.393 4.743 4.350 -0.000 0.000 0.266 638 E C 1.152 177.776 176.600 0.039 0.000 1.012 638 E CA 0.052 56.464 56.400 0.019 0.000 0.901 638 E CB -1.041 28.671 29.700 0.020 0.000 0.967 638 E HN 0.902 nan 8.360 nan 0.000 0.435 639 G N 0.651 109.490 108.800 0.065 0.000 2.141 639 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.231 639 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.231 639 G C 0.136 175.115 174.900 0.132 0.000 0.984 639 G CA 0.196 45.351 45.100 0.091 0.000 0.660 639 G HN 0.855 nan 8.290 nan 0.000 0.525 640 L N -0.259 121.049 121.223 0.142 0.000 2.422 640 L HA 0.726 5.066 4.340 -0.000 0.000 0.264 640 L C -0.236 176.781 176.870 0.246 0.000 0.984 640 L CA -1.572 53.373 54.840 0.175 0.000 0.819 640 L CB 2.158 44.292 42.059 0.126 0.000 1.330 640 L HN 0.336 nan 8.230 nan 0.000 0.410 641 Y N 0.272 120.669 120.300 0.162 0.000 2.545 641 Y HA 0.797 5.347 4.550 -0.000 0.000 0.348 641 Y C -0.568 175.468 175.900 0.227 0.000 1.002 641 Y CA -1.328 56.863 58.100 0.151 0.000 1.039 641 Y CB 1.447 39.967 38.460 0.101 0.000 1.271 641 Y HN 0.476 nan 8.280 nan 0.000 0.467 642 R N 1.824 122.484 120.500 0.268 0.000 2.560 642 R HA 0.422 4.762 4.340 -0.000 0.000 0.270 642 R C -1.019 175.431 176.300 0.250 0.000 1.074 642 R CA -0.231 55.997 56.100 0.214 0.000 1.140 642 R CB 0.463 30.876 30.300 0.188 0.000 1.073 642 R HN 0.857 nan 8.270 nan 0.000 0.527 643 N N 1.548 120.393 118.700 0.242 0.000 2.824 643 N HA 0.195 4.935 4.740 -0.000 0.000 0.224 643 N C -0.299 175.338 175.510 0.212 0.000 1.418 643 N CA 0.794 53.985 53.050 0.234 0.000 0.743 643 N CB 0.579 39.189 38.487 0.205 0.000 1.395 643 N HN 0.807 nan 8.380 nan 0.000 0.548 644 G N 2.326 111.190 108.800 0.108 0.000 2.557 644 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.292 644 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.292 644 G C 0.456 175.294 174.900 -0.104 0.000 1.162 644 G CA 0.377 45.487 45.100 0.017 0.000 0.964 644 G HN 0.466 nan 8.290 nan 0.000 0.541 645 E N 0.429 120.405 120.200 -0.374 0.000 2.502 645 E HA 0.296 4.646 4.350 -0.000 0.000 0.194 645 E C -0.001 176.103 176.600 -0.827 0.000 1.062 645 E CA 0.281 56.268 56.400 -0.688 0.000 0.867 645 E CB 0.073 29.171 29.700 -1.004 0.000 0.888 645 E HN 0.333 nan 8.360 nan 0.000 0.510 646 F N -0.402 119.582 119.950 0.057 0.000 2.577 646 F HA 0.380 4.907 4.527 -0.000 0.000 0.318 646 F C 0.025 175.834 175.800 0.014 0.000 1.065 646 F CA -1.377 56.610 58.000 -0.020 0.000 0.929 646 F CB 1.222 40.177 39.000 -0.076 0.000 1.237 646 F HN -0.389 nan 8.300 nan 0.000 0.468 647 V N 1.768 121.710 119.914 0.047 0.000 2.732 647 V HA 0.515 4.635 4.120 -0.000 0.000 0.310 647 V C -0.825 175.103 176.094 -0.276 0.000 1.053 647 V CA -0.809 61.497 62.300 0.009 0.000 0.957 647 V CB 1.847 33.700 31.823 0.050 0.000 1.018 647 V HN 0.541 nan 8.190 nan 0.000 0.452 648 F N 0.797 120.541 119.950 -0.343 0.000 2.613 648 F HA 0.546 5.073 4.527 -0.000 0.000 0.314 648 F C 0.245 175.913 175.800 -0.219 0.000 1.075 648 F CA -1.034 56.731 58.000 -0.392 0.000 0.945 648 F CB 1.862 40.392 39.000 -0.784 0.000 1.310 648 F HN 0.231 nan 8.300 nan 0.000 0.467 649 K N 1.115 121.598 120.400 0.139 0.000 2.185 649 K HA 0.306 4.626 4.320 -0.000 0.000 0.271 649 K C -0.411 176.363 176.600 0.291 0.000 1.013 649 K CA -0.449 55.942 56.287 0.174 0.000 0.943 649 K CB 0.865 33.440 32.500 0.124 0.000 0.998 649 K HN 0.656 nan 8.250 nan 0.000 0.468 650 N N 0.000 118.850 118.700 0.251 0.000 1.763 650 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 650 N CA 0.000 53.187 53.050 0.228 0.000 0.885 650 N CB 0.000 38.589 38.487 0.170 0.000 1.341 650 N HN 0.000 nan 8.380 nan 0.000 0.667