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 2zc6_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 0.000 175.585 175.510 0.125 0.000 1.280 267 N CA 0.000 53.070 53.050 0.033 0.000 0.885 267 N CB 0.000 38.535 38.487 0.079 0.000 1.341 268 Y N 1.011 121.260 120.300 -0.086 0.000 2.592 268 Y HA 0.729 5.279 4.550 -0.000 0.000 0.334 268 Y C -2.964 172.836 175.900 -0.167 0.000 1.136 268 Y CA -1.565 56.467 58.100 -0.113 0.000 1.042 268 Y CB 0.125 38.534 38.460 -0.085 0.000 1.325 268 Y HN -0.103 nan 8.280 nan 0.000 0.457 269 P HA 0.361 nan 4.420 nan 0.000 0.274 269 P C 0.305 177.367 177.300 -0.396 0.000 1.231 269 P CA 0.013 62.907 63.100 -0.343 0.000 0.790 269 P CB 1.681 33.129 31.700 -0.420 0.000 0.951 270 A N 1.896 124.517 122.820 -0.332 0.000 1.930 270 A HA -0.196 4.124 4.320 0.000 0.000 0.217 270 A C 1.968 179.505 177.584 -0.078 0.000 1.175 270 A CA 1.458 53.376 52.037 -0.198 0.000 0.627 270 A CB -1.614 17.317 19.000 -0.114 0.000 0.815 270 A HN 0.754 nan 8.150 nan 0.000 0.443 271 Y N -3.208 116.954 120.300 -0.230 0.000 2.571 271 Y HA 0.123 4.673 4.550 0.000 0.000 0.294 271 Y C 1.667 177.600 175.900 0.055 0.000 1.141 271 Y CA 0.803 58.825 58.100 -0.129 0.000 1.308 271 Y CB -0.263 37.936 38.460 -0.434 0.000 1.002 271 Y HN 0.123 nan 8.280 nan 0.000 0.551 272 M N 0.789 120.198 119.600 -0.319 0.000 2.428 272 M HA -0.026 4.454 4.480 0.000 0.000 0.239 272 M C 1.421 177.803 176.300 0.136 0.000 1.121 272 M CA 0.326 55.559 55.300 -0.112 0.000 1.019 272 M CB -0.651 31.797 32.600 -0.252 0.000 1.485 272 M HN 0.499 nan 8.290 nan 0.000 0.484 273 D N 1.287 121.806 120.400 0.197 0.000 2.104 273 D HA -0.199 4.441 4.640 0.000 0.000 0.194 273 D C 1.160 177.617 176.300 0.261 0.000 0.994 273 D CA 1.506 55.670 54.000 0.273 0.000 0.830 273 D CB 0.129 41.061 40.800 0.220 0.000 0.959 273 D HN 0.474 nan 8.370 nan 0.000 0.452 274 N N -1.151 117.676 118.700 0.213 0.000 2.106 274 N HA -0.169 4.571 4.740 0.000 0.000 0.188 274 N C 1.869 177.442 175.510 0.105 0.000 1.029 274 N CA 0.854 54.002 53.050 0.163 0.000 0.848 274 N CB -0.333 38.257 38.487 0.172 0.000 1.007 274 N HN 0.210 nan 8.380 nan 0.000 0.423 275 Y N 1.727 122.061 120.300 0.057 0.000 2.128 275 Y HA -0.154 4.396 4.550 -0.000 0.000 0.284 275 Y C 1.980 177.832 175.900 -0.079 0.000 1.154 275 Y CA 1.401 59.513 58.100 0.021 0.000 1.149 275 Y CB -0.218 38.294 38.460 0.087 0.000 0.976 275 Y HN 0.032 nan 8.280 nan 0.000 0.505 276 L N 0.260 121.581 121.223 0.162 0.000 2.131 276 L HA -0.260 4.080 4.340 0.000 0.000 0.210 276 L C 2.563 179.277 176.870 -0.260 0.000 1.092 276 L CA 1.643 56.486 54.840 0.004 0.000 0.759 276 L CB -0.550 41.555 42.059 0.077 0.000 0.903 276 L HN 0.227 nan 8.230 nan 0.000 0.435 277 K N 0.038 120.324 120.400 -0.191 0.000 2.097 277 K HA -0.180 4.140 4.320 0.000 0.000 0.205 277 K C 1.916 178.277 176.600 -0.397 0.000 1.050 277 K CA 1.144 57.238 56.287 -0.322 0.000 0.938 277 K CB 0.179 32.635 32.500 -0.074 0.000 0.718 277 K HN 0.225 nan 8.250 nan 0.000 0.442 278 E N 0.547 120.435 120.200 -0.519 0.000 2.106 278 E HA -0.115 4.235 4.350 0.000 0.000 0.192 278 E C 2.151 178.337 176.600 -0.689 0.000 0.984 278 E CA 0.697 56.609 56.400 -0.813 0.000 0.806 278 E CB -0.295 28.401 29.700 -1.673 0.000 0.750 278 E HN 0.113 nan 8.360 nan 0.000 0.458 279 V N 1.875 121.469 119.914 -0.533 0.000 2.252 279 V HA -0.280 3.840 4.120 0.000 0.000 0.249 279 V C 2.447 178.385 176.094 -0.259 0.000 1.056 279 V CA 1.731 63.864 62.300 -0.277 0.000 1.022 279 V CB -0.554 31.194 31.823 -0.126 0.000 0.641 279 V HN 0.186 nan 8.190 nan 0.000 0.445 280 I N 0.551 120.928 120.570 -0.321 0.000 2.118 280 I HA -0.274 3.896 4.170 0.000 0.000 0.241 280 I C 2.354 178.333 176.117 -0.229 0.000 1.070 280 I CA 1.838 62.959 61.300 -0.297 0.000 1.327 280 I CB -0.632 37.111 38.000 -0.427 0.000 1.034 280 I HN 0.364 nan 8.210 nan 0.000 0.405 281 N N 0.379 118.927 118.700 -0.253 0.000 2.166 281 N HA -0.229 4.511 4.740 0.000 0.000 0.186 281 N C 1.808 177.223 175.510 -0.160 0.000 1.019 281 N CA 1.140 54.075 53.050 -0.191 0.000 0.856 281 N CB -0.373 37.994 38.487 -0.200 0.000 0.993 281 N HN 0.476 nan 8.380 nan 0.000 0.426 282 Q N 0.419 120.108 119.800 -0.186 0.000 2.123 282 Q HA 0.006 4.346 4.340 0.000 0.000 0.199 282 Q C 1.746 177.635 176.000 -0.185 0.000 0.966 282 Q CA 0.702 56.405 55.803 -0.166 0.000 0.845 282 Q CB 0.234 28.891 28.738 -0.136 0.000 0.907 282 Q HN 0.080 nan 8.270 nan 0.000 0.439 283 V N 1.098 120.918 119.914 -0.157 0.000 2.343 283 V HA -0.260 3.860 4.120 0.000 0.000 0.247 283 V C 2.233 178.313 176.094 -0.022 0.000 1.051 283 V CA 2.100 64.343 62.300 -0.096 0.000 1.036 283 V CB -0.656 31.126 31.823 -0.069 0.000 0.654 283 V HN 0.445 nan 8.190 nan 0.000 0.451 284 E N 1.104 121.282 120.200 -0.037 0.000 2.038 284 E HA -0.257 4.093 4.350 0.000 0.000 0.195 284 E C 2.062 178.667 176.600 0.009 0.000 1.000 284 E CA 2.028 58.430 56.400 0.003 0.000 0.803 284 E CB -0.364 29.314 29.700 -0.037 0.000 0.750 284 E HN 0.667 nan 8.360 nan 0.000 0.448 285 E N -0.586 119.593 120.200 -0.036 0.000 2.268 285 E HA -0.125 4.225 4.350 0.000 0.000 0.195 285 E C 1.646 178.240 176.600 -0.009 0.000 0.995 285 E CA 0.928 57.311 56.400 -0.029 0.000 0.836 285 E CB 0.109 29.775 29.700 -0.057 0.000 0.763 285 E HN 0.273 nan 8.360 nan 0.000 0.491 286 E N -0.769 119.417 120.200 -0.023 0.000 2.307 286 E HA -0.017 4.333 4.350 0.000 0.000 0.195 286 E C 1.890 178.603 176.600 0.188 0.000 0.975 286 E CA 1.190 57.612 56.400 0.037 0.000 0.878 286 E CB 0.633 30.191 29.700 -0.236 0.000 0.845 286 E HN 0.313 nan 8.360 nan 0.000 0.488 287 T N -4.124 110.535 114.554 0.175 0.000 2.955 287 T HA 0.317 4.667 4.350 0.000 0.000 0.251 287 T C 1.572 176.446 174.700 0.290 0.000 1.002 287 T CA 0.776 63.010 62.100 0.224 0.000 0.970 287 T CB 0.782 69.782 68.868 0.220 0.000 1.091 287 T HN 0.160 nan 8.240 nan 0.000 0.495 288 G N 0.816 109.760 108.800 0.240 0.000 2.184 288 G HA2 -0.240 3.720 3.960 0.000 0.000 0.264 288 G HA3 -0.240 3.720 3.960 0.000 0.000 0.264 288 G C -0.226 174.849 174.900 0.293 0.000 0.975 288 G CA 0.390 45.627 45.100 0.229 0.000 0.642 288 G HN 0.603 nan 8.290 nan 0.000 0.536 289 Y N 0.127 120.468 120.300 0.069 0.000 2.419 289 Y HA 0.645 5.195 4.550 0.000 0.000 0.328 289 Y C 0.441 176.358 175.900 0.029 0.000 1.162 289 Y CA -1.952 56.189 58.100 0.068 0.000 1.174 289 Y CB 1.434 39.984 38.460 0.150 0.000 1.228 289 Y HN 0.166 nan 8.280 nan 0.000 0.473 290 N N 1.697 120.475 118.700 0.131 0.000 2.446 290 N HA 0.253 4.993 4.740 0.000 0.000 0.265 290 N C 0.220 175.754 175.510 0.040 0.000 0.975 290 N CA -0.588 52.487 53.050 0.042 0.000 0.928 290 N CB 0.793 39.273 38.487 -0.011 0.000 1.160 290 N HN 0.545 nan 8.380 nan 0.000 0.495 291 L N 2.580 123.805 121.223 0.002 0.000 2.549 291 L HA 0.119 4.459 4.340 0.000 0.000 0.230 291 L C 0.827 177.684 176.870 -0.021 0.000 1.162 291 L CA 1.376 56.211 54.840 -0.007 0.000 0.834 291 L CB -0.530 41.493 42.059 -0.058 0.000 0.947 291 L HN 0.575 nan 8.230 nan 0.000 0.452 292 L N -0.190 121.012 121.223 -0.035 0.000 2.307 292 L HA 0.035 4.375 4.340 0.000 0.000 0.211 292 L C 2.369 179.242 176.870 0.005 0.000 1.099 292 L CA 1.173 56.002 54.840 -0.017 0.000 0.816 292 L CB -0.542 41.502 42.059 -0.025 0.000 0.952 292 L HN 0.584 nan 8.230 nan 0.000 0.455 293 T N -6.082 108.476 114.554 0.007 0.000 2.990 293 T HA 0.106 4.456 4.350 0.000 0.000 0.249 293 T C 0.779 175.493 174.700 0.024 0.000 1.039 293 T CA -0.030 62.075 62.100 0.008 0.000 1.036 293 T CB 0.137 69.000 68.868 -0.009 0.000 0.994 293 T HN -0.035 nan 8.240 nan 0.000 0.489 294 T N 2.099 116.687 114.554 0.056 0.000 2.779 294 T HA 0.638 4.988 4.350 0.000 0.000 0.280 294 T C 0.368 175.136 174.700 0.113 0.000 0.987 294 T CA -0.630 61.538 62.100 0.113 0.000 0.966 294 T CB 1.416 70.426 68.868 0.236 0.000 0.933 294 T HN 0.411 nan 8.240 nan 0.000 0.442 295 G N 3.793 112.654 108.800 0.101 0.000 2.361 295 G HA2 0.554 4.514 3.960 0.000 0.000 0.260 295 G HA3 0.554 4.514 3.960 0.000 0.000 0.260 295 G C -0.246 174.711 174.900 0.094 0.000 1.261 295 G CA -0.413 44.732 45.100 0.075 0.000 0.897 295 G HN 0.794 nan 8.290 nan 0.000 0.499 296 M N 0.802 120.425 119.600 0.038 0.000 2.773 296 M HA 0.475 4.955 4.480 0.000 0.000 0.270 296 M C -1.998 174.261 176.300 -0.068 0.000 1.238 296 M CA -1.098 54.197 55.300 -0.009 0.000 0.832 296 M CB 2.146 34.716 32.600 -0.051 0.000 1.672 296 M HN 0.147 nan 8.290 nan 0.000 0.480 297 D N 2.030 122.372 120.400 -0.097 0.000 2.280 297 D HA 0.552 5.192 4.640 0.000 0.000 0.236 297 D C -1.041 175.142 176.300 -0.195 0.000 1.082 297 D CA -0.189 53.717 54.000 -0.156 0.000 0.834 297 D CB 2.677 43.430 40.800 -0.077 0.000 1.100 297 D HN 0.422 nan 8.370 nan 0.000 0.486 298 V N 3.341 123.073 119.914 -0.302 0.000 2.409 298 V HA 0.240 4.360 4.120 0.000 0.000 0.291 298 V C -0.868 175.022 176.094 -0.340 0.000 1.020 298 V CA -0.812 61.363 62.300 -0.208 0.000 0.848 298 V CB 0.750 32.491 31.823 -0.137 0.000 0.990 298 V HN 0.359 nan 8.190 nan 0.000 0.430 299 Y N 3.067 123.283 120.300 -0.139 0.000 2.417 299 Y HA 0.524 5.074 4.550 -0.000 0.000 0.336 299 Y C 1.040 176.882 175.900 -0.096 0.000 0.961 299 Y CA -0.598 57.416 58.100 -0.143 0.000 1.215 299 Y CB 1.530 39.827 38.460 -0.271 0.000 1.120 299 Y HN 0.774 nan 8.280 nan 0.000 0.499 300 T N -1.947 112.709 114.554 0.171 0.000 2.884 300 T HA 0.278 4.628 4.350 0.000 0.000 0.277 300 T C 0.659 175.569 174.700 0.351 0.000 0.976 300 T CA -0.754 61.505 62.100 0.266 0.000 0.956 300 T CB 0.984 70.018 68.868 0.277 0.000 1.113 300 T HN 0.451 nan 8.240 nan 0.000 0.554 301 N N -0.401 118.507 118.700 0.347 0.000 2.236 301 N HA 0.164 4.904 4.740 0.000 0.000 0.196 301 N C 0.142 175.725 175.510 0.122 0.000 1.114 301 N CA -0.139 53.054 53.050 0.239 0.000 0.859 301 N CB 0.232 38.850 38.487 0.219 0.000 0.982 301 N HN 0.479 nan 8.380 nan 0.000 0.493 302 V N 1.360 121.245 119.914 -0.047 0.000 2.843 302 V HA 0.026 4.146 4.120 0.000 0.000 0.305 302 V C -0.181 175.832 176.094 -0.135 0.000 1.065 302 V CA -0.201 61.886 62.300 -0.355 0.000 1.116 302 V CB 1.148 32.367 31.823 -1.006 0.000 0.968 302 V HN 0.080 nan 8.190 nan 0.000 0.487 303 D N 4.571 124.913 120.400 -0.096 0.000 2.412 303 D HA 0.183 4.823 4.640 0.000 0.000 0.224 303 D C 0.715 177.001 176.300 -0.023 0.000 1.093 303 D CA 0.037 54.020 54.000 -0.030 0.000 0.850 303 D CB 1.664 42.462 40.800 -0.002 0.000 1.046 303 D HN 0.746 nan 8.370 nan 0.000 0.507 304 Q N 2.868 122.669 119.800 0.002 0.000 2.077 304 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 304 Q C 0.982 176.997 176.000 0.025 0.000 0.989 304 Q CA 1.436 57.272 55.803 0.055 0.000 0.853 304 Q CB 0.372 29.153 28.738 0.072 0.000 0.907 304 Q HN 0.499 nan 8.270 nan 0.000 0.418 305 E N -0.170 120.048 120.200 0.030 0.000 2.106 305 E HA -0.147 4.203 4.350 0.000 0.000 0.192 305 E C 1.835 178.458 176.600 0.037 0.000 0.984 305 E CA 1.045 57.472 56.400 0.046 0.000 0.806 305 E CB -0.229 29.543 29.700 0.118 0.000 0.750 305 E HN 0.474 nan 8.360 nan 0.000 0.458 306 A N 1.318 124.187 122.820 0.082 0.000 1.930 306 A HA -0.183 4.137 4.320 0.000 0.000 0.217 306 A C 2.163 179.702 177.584 -0.074 0.000 1.175 306 A CA 1.086 53.145 52.037 0.037 0.000 0.627 306 A CB -0.269 18.779 19.000 0.080 0.000 0.815 306 A HN 0.088 nan 8.150 nan 0.000 0.443 307 Q N 0.011 119.791 119.800 -0.033 0.000 2.020 307 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 307 Q C 2.069 178.019 176.000 -0.084 0.000 0.982 307 Q CA 1.704 57.511 55.803 0.007 0.000 0.838 307 Q CB -0.374 28.445 28.738 0.135 0.000 0.899 307 Q HN 0.686 nan 8.270 nan 0.000 0.423 308 K N -0.509 119.721 120.400 -0.284 0.000 2.074 308 K HA -0.238 4.082 4.320 0.000 0.000 0.209 308 K C 2.076 178.532 176.600 -0.240 0.000 1.048 308 K CA 1.673 57.657 56.287 -0.505 0.000 0.926 308 K CB -0.283 31.904 32.500 -0.520 0.000 0.713 308 K HN 0.267 nan 8.250 nan 0.000 0.444 309 H N 0.192 119.044 119.070 -0.363 0.000 2.389 309 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 309 H C 1.884 176.955 175.328 -0.428 0.000 1.081 309 H CA 1.299 57.045 56.048 -0.503 0.000 1.345 309 H CB 0.016 29.129 29.762 -1.083 0.000 1.393 309 H HN 0.048 nan 8.280 nan 0.000 0.520 310 L N -0.725 120.337 121.223 -0.270 0.000 2.046 310 L HA -0.115 4.225 4.340 0.000 0.000 0.208 310 L C 2.063 178.742 176.870 -0.318 0.000 1.077 310 L CA 1.708 56.382 54.840 -0.277 0.000 0.747 310 L CB -0.693 41.224 42.059 -0.237 0.000 0.896 310 L HN 0.463 nan 8.230 nan 0.000 0.432 311 W N 0.508 121.579 121.300 -0.382 0.000 2.342 311 W HA -0.224 4.436 4.660 0.000 0.000 0.297 311 W C 2.128 178.527 176.519 -0.200 0.000 1.213 311 W CA 1.733 58.905 57.345 -0.287 0.000 1.251 311 W CB -0.001 29.338 29.460 -0.202 0.000 1.136 311 W HN 0.215 nan 8.180 nan 0.000 0.526 312 D N 0.016 120.426 120.400 0.016 0.000 2.117 312 D HA -0.182 4.458 4.640 0.000 0.000 0.198 312 D C 2.189 178.453 176.300 -0.059 0.000 0.982 312 D CA 1.772 55.762 54.000 -0.017 0.000 0.828 312 D CB -0.593 40.156 40.800 -0.085 0.000 0.967 312 D HN 0.232 nan 8.370 nan 0.000 0.464 313 I N 0.153 120.587 120.570 -0.227 0.000 2.286 313 I HA -0.289 3.881 4.170 0.000 0.000 0.248 313 I C 2.102 178.350 176.117 0.218 0.000 1.115 313 I CA 0.843 62.120 61.300 -0.038 0.000 1.392 313 I CB -0.159 37.734 38.000 -0.179 0.000 1.065 313 I HN -0.001 nan 8.210 nan 0.000 0.418 314 Y N 1.127 121.309 120.300 -0.196 0.000 2.133 314 Y HA -0.145 4.405 4.550 0.000 0.000 0.287 314 Y C 2.300 177.857 175.900 -0.571 0.000 1.134 314 Y CA 1.146 59.045 58.100 -0.336 0.000 1.133 314 Y CB -0.550 37.654 38.460 -0.427 0.000 0.987 314 Y HN 0.231 nan 8.280 nan 0.000 0.502 315 N N -0.974 117.388 118.700 -0.563 0.000 2.220 315 N HA 0.030 4.770 4.740 0.000 0.000 0.195 315 N C 0.535 175.787 175.510 -0.430 0.000 1.123 315 N CA 0.665 53.166 53.050 -0.916 0.000 0.874 315 N CB 0.347 37.879 38.487 -1.592 0.000 0.995 315 N HN 0.335 nan 8.380 nan 0.000 0.498 316 T N -3.197 111.269 114.554 -0.147 0.000 2.937 316 T HA 0.440 4.790 4.350 0.000 0.000 0.283 316 T C 0.673 175.448 174.700 0.124 0.000 1.012 316 T CA -0.090 62.029 62.100 0.031 0.000 0.997 316 T CB 1.255 70.167 68.868 0.073 0.000 1.136 316 T HN 0.036 nan 8.240 nan 0.000 0.551 317 D N -1.253 119.206 120.400 0.098 0.000 2.328 317 D HA 0.180 4.820 4.640 0.000 0.000 0.221 317 D C 1.392 177.696 176.300 0.006 0.000 1.072 317 D CA 0.231 54.289 54.000 0.097 0.000 0.850 317 D CB -0.424 40.414 40.800 0.062 0.000 0.922 317 D HN 0.786 nan 8.370 nan 0.000 0.516 318 E N -1.297 118.867 120.200 -0.060 0.000 2.158 318 E HA -0.073 4.277 4.350 0.000 0.000 0.191 318 E C 0.776 177.107 176.600 -0.449 0.000 0.982 318 E CA 0.877 57.081 56.400 -0.326 0.000 0.823 318 E CB 0.109 29.472 29.700 -0.562 0.000 0.766 318 E HN 0.773 nan 8.360 nan 0.000 0.468 319 Y N -1.163 119.129 120.300 -0.014 0.000 2.558 319 Y HA 0.235 4.785 4.550 -0.000 0.000 0.273 319 Y C 0.307 176.153 175.900 -0.089 0.000 1.100 319 Y CA -0.217 57.865 58.100 -0.030 0.000 1.276 319 Y CB 1.232 39.679 38.460 -0.021 0.000 1.196 319 Y HN -0.222 nan 8.280 nan 0.000 0.527 320 V N 0.356 120.257 119.914 -0.023 0.000 2.709 320 V HA 0.650 4.770 4.120 0.000 0.000 0.308 320 V C -0.475 175.352 176.094 -0.444 0.000 1.062 320 V CA -1.655 60.442 62.300 -0.338 0.000 0.901 320 V CB 1.583 32.995 31.823 -0.683 0.000 1.003 320 V HN 0.119 nan 8.190 nan 0.000 0.425 321 A N 4.628 127.237 122.820 -0.352 0.000 2.457 321 A HA 0.542 4.862 4.320 0.000 0.000 0.298 321 A C -0.710 176.691 177.584 -0.305 0.000 1.288 321 A CA 0.129 52.027 52.037 -0.231 0.000 0.956 321 A CB -0.615 18.305 19.000 -0.134 0.000 1.135 321 A HN 0.709 nan 8.150 nan 0.000 0.535 322 Y N 3.606 123.886 120.300 -0.033 0.000 2.313 322 Y HA 0.317 4.867 4.550 0.000 0.000 0.332 322 Y C -0.701 175.183 175.900 -0.027 0.000 1.071 322 Y CA -1.584 56.489 58.100 -0.045 0.000 1.169 322 Y CB 1.003 39.435 38.460 -0.046 0.000 1.192 322 Y HN 0.618 nan 8.280 nan 0.000 0.487 323 P HA -0.090 nan 4.420 nan 0.000 0.220 323 P C -0.794 176.564 177.300 0.096 0.000 1.148 323 P CA 1.311 64.466 63.100 0.092 0.000 0.803 323 P CB 0.350 32.110 31.700 0.101 0.000 0.782 324 D N -3.285 117.180 120.400 0.109 0.000 2.792 324 D HA 0.125 4.765 4.640 0.000 0.000 0.335 324 D C -0.333 175.973 176.300 0.010 0.000 1.353 324 D CA -0.653 53.386 54.000 0.065 0.000 0.839 324 D CB -0.344 40.513 40.800 0.095 0.000 1.396 324 D HN -0.413 nan 8.370 nan 0.000 0.479 325 D N -0.899 119.470 120.400 -0.052 0.000 2.340 325 D HA 0.010 4.650 4.640 0.000 0.000 0.220 325 D C 0.789 177.055 176.300 -0.056 0.000 1.039 325 D CA 0.523 54.431 54.000 -0.153 0.000 0.866 325 D CB 0.313 40.939 40.800 -0.289 0.000 0.913 325 D HN 0.338 nan 8.370 nan 0.000 0.523 326 E N 0.172 120.395 120.200 0.039 0.000 2.276 326 E HA 0.029 4.379 4.350 0.000 0.000 0.193 326 E C 1.252 177.848 176.600 -0.006 0.000 0.983 326 E CA -0.245 56.222 56.400 0.113 0.000 0.861 326 E CB 0.155 30.008 29.700 0.254 0.000 0.817 326 E HN 0.254 nan 8.360 nan 0.000 0.485 327 L N 3.001 124.106 121.223 -0.196 0.000 2.584 327 L HA -0.055 4.285 4.340 0.000 0.000 0.272 327 L C -0.043 176.546 176.870 -0.469 0.000 1.195 327 L CA 0.290 54.729 54.840 -0.667 0.000 0.920 327 L CB 0.356 42.120 42.059 -0.491 0.000 1.173 327 L HN -0.122 nan 8.230 nan 0.000 0.489 328 Q N 4.224 123.716 119.800 -0.513 0.000 2.235 328 Q HA 0.546 4.886 4.340 0.000 0.000 0.256 328 Q C -1.042 174.678 176.000 -0.466 0.000 0.951 328 Q CA -0.574 55.033 55.803 -0.327 0.000 0.890 328 Q CB 2.378 31.093 28.738 -0.038 0.000 1.279 328 Q HN 0.506 nan 8.270 nan 0.000 0.444 329 V N 0.495 120.203 119.914 -0.344 0.000 2.638 329 V HA 0.818 4.938 4.120 0.000 0.000 0.306 329 V C -0.816 175.310 176.094 0.054 0.000 1.052 329 V CA -0.935 61.144 62.300 -0.369 0.000 0.885 329 V CB 1.778 33.085 31.823 -0.860 0.000 0.999 329 V HN 0.815 nan 8.190 nan 0.000 0.424 330 A N 3.452 126.510 122.820 0.398 0.000 2.356 330 A HA 0.997 5.317 4.320 0.000 0.000 0.310 330 A C -0.269 177.625 177.584 0.516 0.000 1.075 330 A CA -0.229 52.123 52.037 0.526 0.000 0.746 330 A CB 1.850 21.168 19.000 0.529 0.000 1.221 330 A HN 1.388 nan 8.150 nan 0.000 0.443 331 S N 0.597 116.590 115.700 0.488 0.000 2.550 331 S HA 0.841 5.311 4.470 0.000 0.000 0.270 331 S C -0.830 173.966 174.600 0.326 0.000 1.145 331 S CA -0.549 57.907 58.200 0.427 0.000 0.852 331 S CB 1.763 65.224 63.200 0.435 0.000 1.119 331 S HN 0.829 nan 8.310 nan 0.000 0.465 332 T N 2.154 116.880 114.554 0.287 0.000 2.879 332 T HA 0.571 4.921 4.350 0.000 0.000 0.290 332 T C -0.903 173.921 174.700 0.207 0.000 0.993 332 T CA -0.325 61.911 62.100 0.226 0.000 0.975 332 T CB 0.696 69.674 68.868 0.182 0.000 0.981 332 T HN 0.579 nan 8.240 nan 0.000 0.439 333 I N 3.097 123.773 120.570 0.178 0.000 2.336 333 I HA 0.462 4.632 4.170 0.000 0.000 0.292 333 I C -0.214 175.991 176.117 0.146 0.000 0.991 333 I CA -0.580 60.814 61.300 0.157 0.000 1.227 333 I CB 1.461 39.507 38.000 0.078 0.000 1.366 333 I HN 0.298 nan 8.210 nan 0.000 0.466 334 V N 4.764 124.785 119.914 0.178 0.000 2.495 334 V HA 0.283 4.403 4.120 0.000 0.000 0.298 334 V C -0.408 175.821 176.094 0.225 0.000 1.031 334 V CA -0.774 61.612 62.300 0.143 0.000 0.871 334 V CB 1.990 33.866 31.823 0.088 0.000 0.988 334 V HN 0.686 nan 8.190 nan 0.000 0.432 335 D N 3.679 124.185 120.400 0.177 0.000 2.338 335 D HA 0.097 4.737 4.640 0.000 0.000 0.255 335 D C 0.830 177.128 176.300 -0.003 0.000 1.237 335 D CA 0.122 54.211 54.000 0.147 0.000 0.883 335 D CB 1.744 42.599 40.800 0.093 0.000 1.087 335 D HN 0.208 nan 8.370 nan 0.000 0.485 336 V N 3.435 123.351 119.914 0.004 0.000 2.913 336 V HA -0.184 3.936 4.120 0.000 0.000 0.260 336 V C 2.213 178.284 176.094 -0.039 0.000 1.098 336 V CA 2.029 64.345 62.300 0.026 0.000 1.121 336 V CB -0.521 31.357 31.823 0.092 0.000 0.714 336 V HN 0.731 nan 8.190 nan 0.000 0.487 337 S N 0.347 115.954 115.700 -0.156 0.000 2.528 337 S HA -0.030 4.440 4.470 0.000 0.000 0.219 337 S C 1.140 175.332 174.600 -0.680 0.000 0.985 337 S CA 0.771 58.834 58.200 -0.228 0.000 0.914 337 S CB -0.301 62.798 63.200 -0.169 0.000 0.776 337 S HN 0.901 nan 8.310 nan 0.000 0.526 338 N N -1.442 116.763 118.700 -0.824 0.000 1.938 338 N HA 0.182 4.922 4.740 0.000 0.000 0.225 338 N C 0.990 176.073 175.510 -0.711 0.000 1.400 338 N CA 0.061 52.458 53.050 -1.088 0.000 0.772 338 N CB 0.041 38.228 38.487 -0.500 0.000 1.124 338 N HN 0.469 nan 8.380 nan 0.000 0.513 339 G N 1.856 110.412 108.800 -0.406 0.000 2.168 339 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 339 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 339 G C -0.309 174.491 174.900 -0.167 0.000 0.997 339 G CA 0.314 45.309 45.100 -0.175 0.000 0.708 339 G HN 0.383 nan 8.290 nan 0.000 0.520 340 K N 0.169 120.481 120.400 -0.148 0.000 2.368 340 K HA 0.384 4.704 4.320 0.000 0.000 0.282 340 K C 0.574 177.137 176.600 -0.061 0.000 1.035 340 K CA -0.431 55.798 56.287 -0.097 0.000 0.973 340 K CB 1.602 34.070 32.500 -0.054 0.000 0.957 340 K HN 0.037 nan 8.250 nan 0.000 0.474 341 V N 6.169 126.013 119.914 -0.116 0.000 2.387 341 V HA 0.011 4.131 4.120 0.000 0.000 0.260 341 V C 1.365 177.576 176.094 0.196 0.000 1.054 341 V CA 0.009 62.286 62.300 -0.038 0.000 0.967 341 V CB 0.010 31.621 31.823 -0.354 0.000 1.036 341 V HN 0.722 nan 8.190 nan 0.000 0.481 342 I N 2.557 123.217 120.570 0.149 0.000 3.030 342 I HA 0.599 4.769 4.170 0.000 0.000 0.270 342 I C 0.830 176.992 176.117 0.074 0.000 1.211 342 I CA 0.726 62.086 61.300 0.100 0.000 1.479 342 I CB 0.260 38.289 38.000 0.048 0.000 1.105 342 I HN 0.539 nan 8.210 nan 0.000 0.447 343 A N 0.760 123.678 122.820 0.163 0.000 2.577 343 A HA 0.700 5.020 4.320 0.000 0.000 0.297 343 A C -1.168 176.573 177.584 0.260 0.000 1.060 343 A CA -0.417 51.717 52.037 0.161 0.000 0.697 343 A CB 1.318 20.348 19.000 0.050 0.000 1.281 343 A HN 0.335 nan 8.150 nan 0.000 0.402 344 Q N 0.907 120.896 119.800 0.316 0.000 2.364 344 Q HA 0.564 4.904 4.340 0.000 0.000 0.251 344 Q C -2.612 173.527 176.000 0.233 0.000 0.927 344 Q CA -0.590 55.389 55.803 0.292 0.000 0.924 344 Q CB 1.852 30.806 28.738 0.362 0.000 1.419 344 Q HN 0.910 nan 8.270 nan 0.000 0.427 345 L N 3.124 124.442 121.223 0.159 0.000 2.439 345 L HA 0.676 5.016 4.340 0.000 0.000 0.270 345 L C 0.295 177.340 176.870 0.291 0.000 0.972 345 L CA 0.257 55.170 54.840 0.122 0.000 0.836 345 L CB 1.970 43.903 42.059 -0.211 0.000 1.255 345 L HN 0.751 nan 8.230 nan 0.000 0.404 346 G N 2.865 111.832 108.800 0.279 0.000 3.042 346 G HA2 0.553 4.513 3.960 0.000 0.000 0.212 346 G HA3 0.553 4.513 3.960 0.000 0.000 0.212 346 G C 0.181 175.268 174.900 0.311 0.000 1.166 346 G CA 0.666 45.940 45.100 0.290 0.000 0.767 346 G HN 0.865 nan 8.290 nan 0.000 0.546 347 A N 0.025 123.043 122.820 0.329 0.000 2.609 347 A HA 0.845 5.165 4.320 0.000 0.000 0.291 347 A C -0.849 176.872 177.584 0.228 0.000 1.096 347 A CA -0.995 51.186 52.037 0.241 0.000 0.684 347 A CB 1.335 20.440 19.000 0.175 0.000 1.282 347 A HN 0.501 nan 8.150 nan 0.000 0.412 348 R N 0.083 120.612 120.500 0.048 0.000 2.744 348 R HA 0.700 5.040 4.340 0.000 0.000 0.279 348 R C -0.654 175.589 176.300 -0.095 0.000 0.977 348 R CA -0.573 55.463 56.100 -0.106 0.000 0.906 348 R CB 0.766 30.873 30.300 -0.322 0.000 1.197 348 R HN 0.784 nan 8.270 nan 0.000 0.463 349 H N 0.090 119.070 119.070 -0.150 0.000 2.655 349 H HA -0.158 4.398 4.556 -0.000 0.000 0.313 349 H C -0.780 174.536 175.328 -0.019 0.000 1.141 349 H CA 1.121 57.110 56.048 -0.099 0.000 1.138 349 H CB -0.842 28.841 29.762 -0.132 0.000 1.446 349 H HN 0.688 nan 8.280 nan 0.000 0.415 350 Q N 0.477 120.336 119.800 0.098 0.000 2.923 350 Q HA 0.238 4.578 4.340 0.000 0.000 0.363 350 Q C -0.116 175.945 176.000 0.102 0.000 1.159 350 Q CA -0.106 55.758 55.803 0.100 0.000 1.073 350 Q CB 0.633 29.432 28.738 0.101 0.000 1.364 350 Q HN 0.274 nan 8.270 nan 0.000 0.466 351 S N 1.130 116.890 115.700 0.101 0.000 2.498 351 S HA 0.389 4.859 4.470 0.000 0.000 0.314 351 S C -0.793 173.842 174.600 0.058 0.000 1.141 351 S CA -0.087 58.165 58.200 0.088 0.000 1.087 351 S CB -0.445 62.811 63.200 0.094 0.000 1.178 351 S HN 0.504 nan 8.310 nan 0.000 0.533 352 S N 3.789 119.518 115.700 0.047 0.000 2.546 352 S HA 0.399 4.869 4.470 0.000 0.000 0.272 352 S C -0.745 173.863 174.600 0.013 0.000 1.140 352 S CA -1.085 57.134 58.200 0.031 0.000 0.920 352 S CB 0.908 64.130 63.200 0.037 0.000 1.083 352 S HN 0.457 nan 8.310 nan 0.000 0.476 353 N N 1.445 120.146 118.700 0.003 0.000 3.167 353 N HA 0.230 4.970 4.740 0.000 0.000 0.318 353 N C -0.818 174.685 175.510 -0.013 0.000 1.268 353 N CA 0.193 53.234 53.050 -0.015 0.000 1.197 353 N CB 0.318 38.797 38.487 -0.014 0.000 1.464 353 N HN 0.561 nan 8.380 nan 0.000 0.555 354 V N 0.683 120.590 119.914 -0.011 0.000 2.447 354 V HA 0.360 4.480 4.120 0.000 0.000 0.292 354 V C -0.405 175.672 176.094 -0.029 0.000 1.021 354 V CA -0.769 61.528 62.300 -0.005 0.000 0.850 354 V CB 1.182 33.017 31.823 0.020 0.000 1.005 354 V HN 0.412 nan 8.190 nan 0.000 0.426 355 S N 5.713 121.372 115.700 -0.068 0.000 2.548 355 S HA 0.598 5.068 4.470 0.000 0.000 0.277 355 S C 0.034 174.540 174.600 -0.157 0.000 1.315 355 S CA -0.326 57.741 58.200 -0.222 0.000 1.050 355 S CB 0.122 63.140 63.200 -0.303 0.000 0.918 355 S HN 1.080 nan 8.310 nan 0.000 0.497 356 F N -0.070 119.932 119.950 0.088 0.000 3.027 356 F HA -0.191 4.336 4.527 -0.000 0.000 0.276 356 F C 1.336 177.146 175.800 0.017 0.000 0.967 356 F CA 0.162 58.172 58.000 0.017 0.000 0.929 356 F CB -2.130 36.845 39.000 -0.042 0.000 0.873 356 F HN 0.978 nan 8.300 nan 0.000 0.787 357 G N 0.294 109.179 108.800 0.141 0.000 2.479 357 G HA2 0.371 4.331 3.960 0.000 0.000 0.275 357 G HA3 0.371 4.331 3.960 0.000 0.000 0.275 357 G C 0.343 175.297 174.900 0.090 0.000 1.421 357 G CA -0.799 44.361 45.100 0.099 0.000 1.059 357 G HN 0.223 nan 8.290 nan 0.000 0.535 358 I N 1.178 121.788 120.570 0.067 0.000 2.683 358 I HA -0.035 4.135 4.170 0.000 0.000 0.286 358 I C 0.122 176.276 176.117 0.062 0.000 1.175 358 I CA -0.008 61.323 61.300 0.051 0.000 1.429 358 I CB 0.511 38.535 38.000 0.040 0.000 1.371 358 I HN 0.351 nan 8.210 nan 0.000 0.569 359 N N 5.730 124.458 118.700 0.045 0.000 2.609 359 N HA 0.090 4.830 4.740 0.000 0.000 0.234 359 N C 0.612 176.148 175.510 0.044 0.000 1.001 359 N CA -0.327 52.757 53.050 0.057 0.000 0.926 359 N CB 0.919 39.427 38.487 0.035 0.000 1.130 359 N HN 0.378 nan 8.380 nan 0.000 0.510 360 Q N 3.443 123.277 119.800 0.057 0.000 2.181 360 Q HA -0.007 4.333 4.340 0.000 0.000 0.205 360 Q C 1.525 177.546 176.000 0.036 0.000 0.980 360 Q CA 1.935 57.739 55.803 0.001 0.000 0.862 360 Q CB -0.246 28.483 28.738 -0.017 0.000 0.905 360 Q HN 0.732 nan 8.270 nan 0.000 0.429 361 A N -0.513 122.380 122.820 0.121 0.000 2.076 361 A HA -0.128 4.192 4.320 0.000 0.000 0.220 361 A C 1.832 179.484 177.584 0.113 0.000 1.160 361 A CA 1.739 53.878 52.037 0.169 0.000 0.653 361 A CB -0.562 18.562 19.000 0.207 0.000 0.801 361 A HN 0.449 nan 8.150 nan 0.000 0.455 362 V N -3.975 115.973 119.914 0.057 0.000 3.578 362 V HA 0.236 4.356 4.120 0.000 0.000 0.290 362 V C -0.077 176.015 176.094 -0.005 0.000 1.376 362 V CA -0.333 61.981 62.300 0.024 0.000 1.083 362 V CB -0.208 31.615 31.823 -0.000 0.000 0.911 362 V HN 0.235 nan 8.190 nan 0.000 0.433 363 E N 2.289 122.482 120.200 -0.011 0.000 2.301 363 E HA 0.364 4.714 4.350 0.000 0.000 0.275 363 E C 0.842 177.430 176.600 -0.019 0.000 1.030 363 E CA 0.662 57.044 56.400 -0.029 0.000 0.852 363 E CB 1.722 31.390 29.700 -0.054 0.000 1.060 363 E HN 0.570 nan 8.360 nan 0.000 0.401 364 T N -1.616 112.937 114.554 -0.002 0.000 3.174 364 T HA 0.020 4.370 4.350 0.000 0.000 0.269 364 T C 0.668 175.406 174.700 0.064 0.000 1.017 364 T CA -0.491 61.630 62.100 0.035 0.000 0.899 364 T CB -0.211 68.671 68.868 0.024 0.000 1.077 364 T HN 0.368 nan 8.240 nan 0.000 0.552 365 N N 1.223 119.934 118.700 0.018 0.000 2.463 365 N HA -0.026 4.714 4.740 0.000 0.000 0.181 365 N C 0.154 175.675 175.510 0.018 0.000 1.078 365 N CA -0.147 52.917 53.050 0.023 0.000 0.902 365 N CB 0.090 38.576 38.487 -0.002 0.000 0.970 365 N HN 0.201 nan 8.380 nan 0.000 0.451 366 R N 1.573 122.063 120.500 -0.017 0.000 2.346 366 R HA 0.186 4.526 4.340 0.000 0.000 0.311 366 R C -0.842 175.529 176.300 0.118 0.000 0.983 366 R CA -0.757 55.327 56.100 -0.026 0.000 0.880 366 R CB 0.850 30.973 30.300 -0.294 0.000 1.100 366 R HN 0.073 nan 8.270 nan 0.000 0.453 367 D N 1.210 121.681 120.400 0.118 0.000 2.450 367 D HA -0.092 4.548 4.640 0.000 0.000 0.247 367 D C 0.088 176.491 176.300 0.171 0.000 1.162 367 D CA 0.187 54.292 54.000 0.175 0.000 0.879 367 D CB 0.452 41.317 40.800 0.109 0.000 1.163 367 D HN 0.434 nan 8.370 nan 0.000 0.472 368 W N 3.641 125.020 121.300 0.132 0.000 3.290 368 W HA 0.260 4.920 4.660 -0.000 0.000 0.287 368 W C 1.788 178.389 176.519 0.137 0.000 1.288 368 W CA 0.452 57.885 57.345 0.147 0.000 1.725 368 W CB -0.256 29.287 29.460 0.139 0.000 1.103 368 W HN 0.764 nan 8.180 nan 0.000 0.670 369 G N 0.804 109.759 108.800 0.260 0.000 2.627 369 G HA2 -0.431 3.529 3.960 0.000 0.000 0.312 369 G HA3 -0.431 3.529 3.960 0.000 0.000 0.312 369 G C 1.297 176.324 174.900 0.213 0.000 1.299 369 G CA 0.978 46.190 45.100 0.187 0.000 0.989 369 G HN 0.113 nan 8.290 nan 0.000 0.547 370 S N 0.800 116.603 115.700 0.171 0.000 2.493 370 S HA -0.095 4.375 4.470 0.000 0.000 0.243 370 S C 2.473 177.203 174.600 0.218 0.000 0.991 370 S CA 2.366 60.671 58.200 0.175 0.000 0.957 370 S CB -0.585 62.694 63.200 0.131 0.000 0.756 370 S HN 1.495 nan 8.310 nan 0.000 0.521 371 T N -0.396 114.315 114.554 0.261 0.000 3.072 371 T HA 0.072 4.422 4.350 0.000 0.000 0.266 371 T C 1.562 176.510 174.700 0.414 0.000 1.127 371 T CA 0.526 62.830 62.100 0.340 0.000 1.107 371 T CB -0.285 68.812 68.868 0.381 0.000 0.910 371 T HN 0.179 nan 8.240 nan 0.000 0.513 372 M N 1.154 120.958 119.600 0.340 0.000 2.349 372 M HA 0.203 4.683 4.480 0.000 0.000 0.266 372 M C 2.051 178.502 176.300 0.252 0.000 1.076 372 M CA 0.827 56.308 55.300 0.302 0.000 1.126 372 M CB -0.846 31.918 32.600 0.275 0.000 1.392 372 M HN 0.355 nan 8.290 nan 0.000 0.440 373 K N 0.402 120.942 120.400 0.232 0.000 2.020 373 K HA -0.181 4.139 4.320 0.000 0.000 0.212 373 K C -0.512 176.221 176.600 0.221 0.000 1.050 373 K CA 1.602 57.993 56.287 0.175 0.000 0.929 373 K CB -1.596 31.054 32.500 0.251 0.000 0.714 373 K HN 0.217 nan 8.250 nan 0.000 0.443 374 P HA -0.177 nan 4.420 nan 0.000 0.215 374 P C 1.409 178.882 177.300 0.288 0.000 1.153 374 P CA 1.355 64.602 63.100 0.246 0.000 0.853 374 P CB -0.168 31.589 31.700 0.094 0.000 0.788 375 I N -5.934 114.812 120.570 0.294 0.000 3.603 375 I HA 0.102 4.271 4.170 0.000 0.000 0.297 375 I C 1.013 177.319 176.117 0.315 0.000 1.269 375 I CA 0.946 62.443 61.300 0.328 0.000 1.361 375 I CB -0.621 37.481 38.000 0.170 0.000 1.063 375 I HN -0.197 nan 8.210 nan 0.000 0.448 376 T N 0.098 114.775 114.554 0.205 0.000 3.038 376 T HA 0.142 4.492 4.350 0.000 0.000 0.244 376 T C 1.067 175.792 174.700 0.041 0.000 1.016 376 T CA 0.522 62.716 62.100 0.157 0.000 1.098 376 T CB 0.233 69.195 68.868 0.156 0.000 0.954 376 T HN 0.357 nan 8.240 nan 0.000 0.469 377 D N -0.126 120.243 120.400 -0.053 0.000 3.105 377 D HA 0.153 4.793 4.640 0.000 0.000 0.291 377 D C 1.705 177.872 176.300 -0.222 0.000 1.218 377 D CA 0.447 54.316 54.000 -0.218 0.000 1.029 377 D CB -0.371 40.160 40.800 -0.448 0.000 1.207 377 D HN 0.320 nan 8.370 nan 0.000 0.437 378 Y N 2.008 122.316 120.300 0.014 0.000 2.220 378 Y HA 0.020 4.570 4.550 0.000 0.000 0.291 378 Y C 2.649 178.496 175.900 -0.087 0.000 1.129 378 Y CA 0.942 59.042 58.100 0.000 0.000 1.161 378 Y CB -0.177 38.284 38.460 0.001 0.000 0.997 378 Y HN -0.038 nan 8.280 nan 0.000 0.522 379 A N 0.527 123.365 122.820 0.031 0.000 1.873 379 A HA -0.100 4.220 4.320 0.000 0.000 0.215 379 A C -0.306 176.941 177.584 -0.561 0.000 1.186 379 A CA 1.399 53.360 52.037 -0.127 0.000 0.616 379 A CB -1.780 17.321 19.000 0.169 0.000 0.823 379 A HN 0.252 nan 8.150 nan 0.000 0.442 380 P HA -0.133 nan 4.420 nan 0.000 0.216 380 P C 1.737 178.776 177.300 -0.435 0.000 1.150 380 P CA 1.934 64.488 63.100 -0.910 0.000 0.837 380 P CB -0.139 31.302 31.700 -0.431 0.000 0.786 381 A N -0.442 122.222 122.820 -0.260 0.000 1.883 381 A HA -0.200 4.120 4.320 0.000 0.000 0.217 381 A C 2.237 179.701 177.584 -0.201 0.000 1.186 381 A CA 1.724 53.615 52.037 -0.243 0.000 0.624 381 A CB -1.716 17.106 19.000 -0.297 0.000 0.822 381 A HN 0.129 nan 8.150 nan 0.000 0.444 382 L N -1.214 119.922 121.223 -0.146 0.000 2.093 382 L HA -0.157 4.183 4.340 0.000 0.000 0.208 382 L C 2.628 179.401 176.870 -0.162 0.000 1.085 382 L CA 1.607 56.390 54.840 -0.095 0.000 0.755 382 L CB -0.435 41.595 42.059 -0.049 0.000 0.904 382 L HN 0.529 nan 8.230 nan 0.000 0.435 383 E N 0.330 120.328 120.200 -0.337 0.000 2.077 383 E HA -0.228 4.122 4.350 0.000 0.000 0.193 383 E C 1.387 177.763 176.600 -0.374 0.000 0.989 383 E CA 1.646 57.783 56.400 -0.437 0.000 0.800 383 E CB -0.170 29.058 29.700 -0.787 0.000 0.746 383 E HN 0.569 nan 8.360 nan 0.000 0.452 384 Y N -1.039 119.195 120.300 -0.110 0.000 2.532 384 Y HA 0.322 4.872 4.550 -0.000 0.000 0.283 384 Y C 1.285 177.140 175.900 -0.075 0.000 1.181 384 Y CA -0.203 57.848 58.100 -0.081 0.000 1.256 384 Y CB 0.647 39.048 38.460 -0.099 0.000 1.112 384 Y HN 0.206 nan 8.280 nan 0.000 0.521 385 G N 0.065 108.876 108.800 0.018 0.000 2.179 385 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 385 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 385 G C 0.906 175.797 174.900 -0.015 0.000 1.010 385 G CA 0.609 45.717 45.100 0.013 0.000 0.736 385 G HN 0.326 nan 8.290 nan 0.000 0.513 386 V N -1.165 118.690 119.914 -0.098 0.000 2.295 386 V HA 0.003 4.123 4.120 0.000 0.000 0.246 386 V C 1.250 177.209 176.094 -0.224 0.000 1.049 386 V CA 1.806 63.960 62.300 -0.244 0.000 1.024 386 V CB -0.437 31.105 31.823 -0.469 0.000 0.648 386 V HN 0.439 nan 8.190 nan 0.000 0.447 387 Y N -0.594 119.701 120.300 -0.009 0.000 2.429 387 Y HA 0.446 4.996 4.550 0.000 0.000 0.342 387 Y C 0.831 176.708 175.900 -0.038 0.000 1.004 387 Y CA -2.022 56.059 58.100 -0.031 0.000 1.075 387 Y CB 0.921 39.351 38.460 -0.050 0.000 1.214 387 Y HN -0.094 nan 8.280 nan 0.000 0.455 388 D N 0.258 120.737 120.400 0.131 0.000 2.216 388 D HA 0.004 4.644 4.640 0.000 0.000 0.208 388 D C 0.354 176.644 176.300 -0.016 0.000 0.960 388 D CA 1.060 55.098 54.000 0.064 0.000 0.861 388 D CB 0.483 41.336 40.800 0.088 0.000 0.985 388 D HN 0.512 nan 8.370 nan 0.000 0.493 389 S N -2.264 113.361 115.700 -0.125 0.000 2.705 389 S HA 0.289 4.759 4.470 0.000 0.000 0.280 389 S C 0.807 175.190 174.600 -0.361 0.000 1.174 389 S CA -0.119 57.869 58.200 -0.352 0.000 0.823 389 S CB 1.270 63.988 63.200 -0.804 0.000 1.162 389 S HN -0.008 nan 8.310 nan 0.000 0.487 390 T N -2.581 111.718 114.554 -0.425 0.000 3.113 390 T HA 0.294 4.644 4.350 0.000 0.000 0.256 390 T C 1.322 175.778 174.700 -0.406 0.000 1.131 390 T CA 0.639 62.567 62.100 -0.286 0.000 1.074 390 T CB -0.407 68.393 68.868 -0.114 0.000 0.944 390 T HN 0.989 nan 8.240 nan 0.000 0.516 391 A N 1.059 123.449 122.820 -0.717 0.000 2.303 391 A HA 0.366 4.686 4.320 0.000 0.000 0.217 391 A C 1.143 178.389 177.584 -0.564 0.000 1.205 391 A CA -0.238 51.221 52.037 -0.963 0.000 0.875 391 A CB -0.478 17.797 19.000 -1.208 0.000 0.910 391 A HN 0.467 nan 8.150 nan 0.000 0.501 392 T N 2.455 116.747 114.554 -0.436 0.000 2.849 392 T HA 0.068 4.418 4.350 0.000 0.000 0.289 392 T C 0.323 174.800 174.700 -0.372 0.000 1.010 392 T CA 0.514 62.414 62.100 -0.333 0.000 1.161 392 T CB 0.073 68.742 68.868 -0.331 0.000 0.989 392 T HN 0.154 nan 8.240 nan 0.000 0.523 393 I N 4.193 124.608 120.570 -0.259 0.000 2.533 393 I HA 0.187 4.357 4.170 0.000 0.000 0.284 393 I C 0.533 176.438 176.117 -0.352 0.000 1.109 393 I CA 0.182 61.352 61.300 -0.217 0.000 1.412 393 I CB 0.596 38.551 38.000 -0.075 0.000 1.396 393 I HN 0.349 nan 8.210 nan 0.000 0.543 394 V N 7.630 127.318 119.914 -0.377 0.000 2.960 394 V HA 0.433 4.553 4.120 0.000 0.000 0.315 394 V C -0.793 175.093 176.094 -0.347 0.000 1.087 394 V CA -0.661 61.288 62.300 -0.584 0.000 0.982 394 V CB 2.380 33.948 31.823 -0.426 0.000 1.039 394 V HN 0.800 nan 8.190 nan 0.000 0.437 395 H N 2.099 121.143 119.070 -0.043 0.000 2.725 395 H HA 0.393 4.949 4.556 0.000 0.000 0.283 395 H C -1.213 174.102 175.328 -0.021 0.000 1.110 395 H CA -0.549 55.483 56.048 -0.026 0.000 1.289 395 H CB 0.791 30.532 29.762 -0.034 0.000 1.400 395 H HN 0.488 nan 8.280 nan 0.000 0.493 396 D N 3.685 124.164 120.400 0.133 0.000 2.468 396 D HA 0.087 4.727 4.640 0.000 0.000 0.218 396 D C -0.410 175.999 176.300 0.181 0.000 1.155 396 D CA -0.349 53.737 54.000 0.142 0.000 0.924 396 D CB 0.281 41.172 40.800 0.150 0.000 1.029 396 D HN 0.769 nan 8.370 nan 0.000 0.515 397 E N 1.257 121.518 120.200 0.102 0.000 2.412 397 E HA 0.498 4.848 4.350 0.000 0.000 0.279 397 E C -2.869 173.504 176.600 -0.378 0.000 0.984 397 E CA -2.472 53.840 56.400 -0.148 0.000 0.788 397 E CB 0.822 30.477 29.700 -0.075 0.000 1.277 397 E HN -0.072 nan 8.360 nan 0.000 0.455 398 P HA -0.071 nan 4.420 nan 0.000 0.259 398 P C -1.622 175.605 177.300 -0.122 0.000 1.163 398 P CA 0.766 63.516 63.100 -0.583 0.000 0.760 398 P CB -0.170 31.250 31.700 -0.468 0.000 0.762 399 Y N 2.847 123.031 120.300 -0.193 0.000 2.482 399 Y HA 0.370 4.920 4.550 -0.000 0.000 0.334 399 Y C -0.994 174.784 175.900 -0.203 0.000 1.091 399 Y CA -0.916 57.085 58.100 -0.165 0.000 1.027 399 Y CB 1.606 39.987 38.460 -0.132 0.000 1.306 399 Y HN 0.240 nan 8.280 nan 0.000 0.446 400 N N 3.244 121.567 118.700 -0.629 0.000 2.417 400 N HA 0.225 4.965 4.740 0.000 0.000 0.300 400 N C -1.486 173.682 175.510 -0.570 0.000 1.102 400 N CA -0.579 52.197 53.050 -0.456 0.000 0.886 400 N CB 1.041 39.343 38.487 -0.308 0.000 1.203 400 N HN 0.593 nan 8.380 nan 0.000 0.496 401 Y N 1.183 121.335 120.300 -0.246 0.000 2.804 401 Y HA -0.012 4.538 4.550 0.000 0.000 0.338 401 Y C -1.459 174.239 175.900 -0.337 0.000 1.252 401 Y CA -0.555 57.422 58.100 -0.205 0.000 1.576 401 Y CB -0.329 38.088 38.460 -0.072 0.000 1.223 401 Y HN 0.317 nan 8.280 nan 0.000 0.536 402 P HA -0.150 nan 4.420 nan 0.000 0.260 402 P C 0.765 177.946 177.300 -0.198 0.000 1.147 402 P CA 1.920 64.786 63.100 -0.389 0.000 0.758 402 P CB 0.170 31.519 31.700 -0.585 0.000 0.744 403 G N 1.430 110.127 108.800 -0.173 0.000 2.168 403 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 403 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 403 G C 0.433 175.293 174.900 -0.067 0.000 0.997 403 G CA 0.572 45.615 45.100 -0.094 0.000 0.708 403 G HN 0.749 nan 8.290 nan 0.000 0.520 404 T N -1.753 112.753 114.554 -0.081 0.000 2.905 404 T HA 0.575 4.925 4.350 0.000 0.000 0.283 404 T C 1.046 175.714 174.700 -0.054 0.000 1.031 404 T CA 0.140 62.216 62.100 -0.039 0.000 1.002 404 T CB 1.425 70.297 68.868 0.007 0.000 1.200 404 T HN 0.094 nan 8.240 nan 0.000 0.560 405 N N -0.376 118.308 118.700 -0.027 0.000 2.236 405 N HA 0.192 4.932 4.740 0.000 0.000 0.196 405 N C -0.299 175.203 175.510 -0.014 0.000 1.114 405 N CA 0.109 53.142 53.050 -0.029 0.000 0.859 405 N CB 0.472 38.949 38.487 -0.016 0.000 0.982 405 N HN 0.441 nan 8.380 nan 0.000 0.493 406 T N 2.396 116.960 114.554 0.016 0.000 2.780 406 T HA 0.354 4.704 4.350 0.000 0.000 0.294 406 T C -2.661 172.051 174.700 0.020 0.000 0.949 406 T CA -1.268 60.865 62.100 0.055 0.000 1.074 406 T CB 1.645 70.579 68.868 0.110 0.000 0.910 406 T HN 0.062 nan 8.240 nan 0.000 0.501 407 P HA 0.300 nan 4.420 nan 0.000 0.278 407 P C -0.702 176.323 177.300 -0.459 0.000 1.238 407 P CA -0.621 62.270 63.100 -0.348 0.000 0.794 407 P CB 0.552 31.930 31.700 -0.538 0.000 0.955 408 V N 3.988 123.652 119.914 -0.416 0.000 2.432 408 V HA 0.174 4.294 4.120 0.000 0.000 0.271 408 V C -0.271 175.684 176.094 -0.233 0.000 1.046 408 V CA -0.084 61.992 62.300 -0.373 0.000 0.945 408 V CB -0.766 30.837 31.823 -0.366 0.000 0.992 408 V HN 0.418 nan 8.190 nan 0.000 0.471 409 Y N 3.586 123.926 120.300 0.067 0.000 2.330 409 Y HA 0.407 4.957 4.550 -0.000 0.000 0.336 409 Y C 0.891 176.777 175.900 -0.023 0.000 1.036 409 Y CA -0.870 57.244 58.100 0.023 0.000 1.125 409 Y CB 1.123 39.602 38.460 0.031 0.000 1.194 409 Y HN 0.553 nan 8.280 nan 0.000 0.469 410 N N 3.047 121.750 118.700 0.005 0.000 2.399 410 N HA -0.081 4.659 4.740 0.000 0.000 0.250 410 N C 1.057 176.537 175.510 -0.049 0.000 1.272 410 N CA -0.307 52.695 53.050 -0.080 0.000 0.928 410 N CB 0.482 38.755 38.487 -0.357 0.000 1.158 410 N HN 0.913 nan 8.380 nan 0.000 0.463 411 W N 1.258 122.557 121.300 -0.002 0.000 2.364 411 W HA -0.107 4.553 4.660 0.000 0.000 0.281 411 W C 0.222 176.767 176.519 0.043 0.000 1.219 411 W CA 1.024 58.406 57.345 0.061 0.000 1.220 411 W CB -0.460 29.084 29.460 0.140 0.000 1.127 411 W HN 0.480 nan 8.180 nan 0.000 0.556 412 D N 0.047 119.795 120.400 -1.086 0.000 2.340 412 D HA -0.027 4.613 4.640 0.000 0.000 0.217 412 D C 0.842 176.802 176.300 -0.567 0.000 1.081 412 D CA -0.201 53.160 54.000 -1.065 0.000 0.842 412 D CB -0.407 39.414 40.800 -1.631 0.000 0.934 412 D HN -0.078 nan 8.370 nan 0.000 0.511 413 R N -0.514 119.722 120.500 -0.439 0.000 3.932 413 R HA -0.131 4.209 4.340 0.000 0.000 0.318 413 R C 0.634 176.651 176.300 -0.473 0.000 1.219 413 R CA 1.087 56.978 56.100 -0.348 0.000 0.889 413 R CB -2.335 27.816 30.300 -0.247 0.000 1.309 413 R HN 0.493 nan 8.270 nan 0.000 0.537 414 G N -1.288 107.114 108.800 -0.664 0.000 2.932 414 G HA2 0.715 4.675 3.960 0.000 0.000 0.283 414 G HA3 0.715 4.675 3.960 0.000 0.000 0.283 414 G C -1.345 172.963 174.900 -0.987 0.000 1.336 414 G CA -0.645 44.074 45.100 -0.634 0.000 1.056 414 G HN 0.068 nan 8.290 nan 0.000 0.522 415 Y N -1.165 119.058 120.300 -0.128 0.000 2.433 415 Y HA 0.411 4.961 4.550 -0.000 0.000 0.337 415 Y C -0.163 175.782 175.900 0.075 0.000 1.026 415 Y CA -0.883 57.153 58.100 -0.108 0.000 1.037 415 Y CB 2.109 40.556 38.460 -0.021 0.000 1.245 415 Y HN 0.334 nan 8.280 nan 0.000 0.443 416 F N 1.057 121.109 119.950 0.169 0.000 2.743 416 F HA 0.306 4.833 4.527 0.000 0.000 0.297 416 F C 1.562 177.426 175.800 0.107 0.000 1.131 416 F CA 0.357 58.435 58.000 0.130 0.000 1.426 416 F CB -0.510 38.592 39.000 0.169 0.000 1.116 416 F HN 0.830 nan 8.300 nan 0.000 0.583 417 G N 0.607 109.579 108.800 0.287 0.000 2.525 417 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 417 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 417 G C -0.178 174.818 174.900 0.161 0.000 1.238 417 G CA -0.568 44.638 45.100 0.176 0.000 0.926 417 G HN 0.170 nan 8.290 nan 0.000 0.574 418 N N 1.635 120.402 118.700 0.111 0.000 2.438 418 N HA 0.471 5.211 4.740 0.000 0.000 0.267 418 N C 0.481 176.023 175.510 0.053 0.000 1.222 418 N CA 1.115 54.221 53.050 0.093 0.000 0.930 418 N CB -0.059 38.466 38.487 0.064 0.000 1.083 418 N HN 0.880 nan 8.380 nan 0.000 0.476 419 I N -2.498 118.098 120.570 0.043 0.000 2.994 419 I HA 0.533 4.703 4.170 0.000 0.000 0.306 419 I C 0.403 176.491 176.117 -0.049 0.000 1.195 419 I CA -1.201 60.113 61.300 0.023 0.000 1.001 419 I CB 1.962 40.078 38.000 0.194 0.000 1.244 419 I HN 0.235 nan 8.210 nan 0.000 0.437 420 T N 0.385 114.897 114.554 -0.070 0.000 2.868 420 T HA 0.214 4.564 4.350 0.000 0.000 0.292 420 T C 0.865 175.481 174.700 -0.140 0.000 1.028 420 T CA -0.528 61.468 62.100 -0.174 0.000 1.059 420 T CB 1.435 70.153 68.868 -0.249 0.000 0.991 420 T HN 0.696 nan 8.240 nan 0.000 0.531 421 L N 1.025 122.085 121.223 -0.272 0.000 2.079 421 L HA -0.089 4.251 4.340 0.000 0.000 0.210 421 L C 2.924 179.641 176.870 -0.255 0.000 1.081 421 L CA 2.060 56.713 54.840 -0.312 0.000 0.752 421 L CB -0.997 40.829 42.059 -0.387 0.000 0.896 421 L HN 0.982 nan 8.230 nan 0.000 0.433 422 Q N -2.042 117.684 119.800 -0.124 0.000 2.050 422 Q HA -0.295 4.045 4.340 0.000 0.000 0.202 422 Q C 2.280 178.284 176.000 0.006 0.000 0.980 422 Q CA 2.123 57.901 55.803 -0.042 0.000 0.840 422 Q CB -0.458 28.366 28.738 0.144 0.000 0.898 422 Q HN 0.616 nan 8.270 nan 0.000 0.424 423 Y N 0.228 120.509 120.300 -0.032 0.000 2.224 423 Y HA -0.160 4.390 4.550 0.000 0.000 0.289 423 Y C 2.071 177.984 175.900 0.021 0.000 1.146 423 Y CA 1.363 59.467 58.100 0.006 0.000 1.182 423 Y CB -0.490 37.984 38.460 0.024 0.000 0.983 423 Y HN 0.277 nan 8.280 nan 0.000 0.524 424 A N -0.162 122.690 122.820 0.054 0.000 1.883 424 A HA -0.234 4.086 4.320 0.000 0.000 0.217 424 A C 2.157 179.692 177.584 -0.081 0.000 1.186 424 A CA 1.976 54.017 52.037 0.007 0.000 0.624 424 A CB -1.222 17.771 19.000 -0.012 0.000 0.822 424 A HN 0.496 nan 8.150 nan 0.000 0.444 425 L N -0.393 120.682 121.223 -0.247 0.000 2.109 425 L HA -0.122 4.218 4.340 0.000 0.000 0.207 425 L C 2.489 179.277 176.870 -0.136 0.000 1.086 425 L CA 2.467 57.151 54.840 -0.260 0.000 0.760 425 L CB -0.793 40.982 42.059 -0.474 0.000 0.910 425 L HN 0.609 nan 8.230 nan 0.000 0.437 426 Q N -1.180 118.528 119.800 -0.153 0.000 2.084 426 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 426 Q C 1.526 177.434 176.000 -0.154 0.000 0.978 426 Q CA 1.651 57.369 55.803 -0.141 0.000 0.844 426 Q CB 0.074 28.723 28.738 -0.149 0.000 0.898 426 Q HN 0.549 nan 8.270 nan 0.000 0.426 427 Q N -0.620 119.054 119.800 -0.211 0.000 2.282 427 Q HA 0.108 4.448 4.340 0.000 0.000 0.206 427 Q C 0.002 176.021 176.000 0.033 0.000 0.878 427 Q CA 0.107 55.849 55.803 -0.102 0.000 0.944 427 Q CB 1.266 29.927 28.738 -0.129 0.000 1.100 427 Q HN 0.254 nan 8.270 nan 0.000 0.509 428 S N 1.822 117.534 115.700 0.021 0.000 3.697 428 S HA -0.116 4.354 4.470 0.000 0.000 0.388 428 S C -0.421 174.264 174.600 0.141 0.000 0.941 428 S CA 0.070 58.321 58.200 0.085 0.000 1.247 428 S CB -0.501 62.734 63.200 0.059 0.000 0.904 428 S HN 0.254 nan 8.310 nan 0.000 0.518 429 R N 2.029 122.600 120.500 0.118 0.000 2.340 429 R HA 0.325 4.665 4.340 0.000 0.000 0.300 429 R C 1.222 177.584 176.300 0.103 0.000 1.069 429 R CA -0.627 55.523 56.100 0.083 0.000 0.984 429 R CB 0.184 30.500 30.300 0.025 0.000 1.003 429 R HN 0.363 nan 8.270 nan 0.000 0.459 430 N N 1.219 119.968 118.700 0.082 0.000 2.216 430 N HA -0.097 4.644 4.740 0.000 0.000 0.183 430 N C 1.605 177.116 175.510 0.002 0.000 1.017 430 N CA 0.697 53.789 53.050 0.070 0.000 0.861 430 N CB -0.018 38.522 38.487 0.088 0.000 0.986 430 N HN 0.202 nan 8.380 nan 0.000 0.428 431 V N 2.184 122.084 119.914 -0.023 0.000 2.261 431 V HA -0.150 3.970 4.120 0.000 0.000 0.246 431 V C -0.708 175.262 176.094 -0.207 0.000 1.047 431 V CA 1.803 64.031 62.300 -0.121 0.000 1.015 431 V CB -1.394 30.410 31.823 -0.031 0.000 0.642 431 V HN 0.216 nan 8.190 nan 0.000 0.446 432 P HA -0.148 nan 4.420 nan 0.000 0.218 432 P C 1.645 178.924 177.300 -0.035 0.000 1.148 432 P CA 1.954 65.030 63.100 -0.039 0.000 0.822 432 P CB -0.148 31.606 31.700 0.090 0.000 0.784 433 A N -0.472 122.328 122.820 -0.032 0.000 1.858 433 A HA -0.176 4.144 4.320 0.000 0.000 0.216 433 A C 2.328 179.833 177.584 -0.131 0.000 1.190 433 A CA 2.178 54.108 52.037 -0.179 0.000 0.617 433 A CB -1.719 17.240 19.000 -0.068 0.000 0.827 433 A HN 0.043 nan 8.150 nan 0.000 0.443 434 V N -0.006 119.856 119.914 -0.086 0.000 2.358 434 V HA -0.245 3.875 4.120 0.000 0.000 0.246 434 V C 2.492 178.556 176.094 -0.049 0.000 1.047 434 V CA 2.207 64.497 62.300 -0.016 0.000 1.035 434 V CB -0.813 30.977 31.823 -0.055 0.000 0.658 434 V HN 0.738 nan 8.190 nan 0.000 0.452 435 E N 0.164 120.198 120.200 -0.277 0.000 2.110 435 E HA -0.215 4.135 4.350 0.000 0.000 0.193 435 E C 2.224 178.800 176.600 -0.040 0.000 0.988 435 E CA 1.835 58.082 56.400 -0.255 0.000 0.804 435 E CB -0.064 29.334 29.700 -0.504 0.000 0.745 435 E HN 0.656 nan 8.360 nan 0.000 0.458 436 T N 1.593 116.126 114.554 -0.035 0.000 2.708 436 T HA -0.175 4.175 4.350 0.000 0.000 0.266 436 T C 1.802 176.482 174.700 -0.033 0.000 1.037 436 T CA 1.133 63.223 62.100 -0.017 0.000 1.146 436 T CB -0.342 68.505 68.868 -0.036 0.000 0.865 436 T HN 0.133 nan 8.240 nan 0.000 0.435 437 L N 2.247 123.471 121.223 0.002 0.000 2.081 437 L HA -0.108 4.232 4.340 0.000 0.000 0.212 437 L C 2.080 179.085 176.870 0.223 0.000 1.080 437 L CA 1.736 56.632 54.840 0.093 0.000 0.754 437 L CB -0.892 41.265 42.059 0.164 0.000 0.893 437 L HN 0.292 nan 8.230 nan 0.000 0.433 438 N N -0.602 118.268 118.700 0.283 0.000 2.188 438 N HA -0.226 4.514 4.740 0.000 0.000 0.184 438 N C 1.823 177.422 175.510 0.148 0.000 1.018 438 N CA 1.324 54.560 53.050 0.308 0.000 0.858 438 N CB 0.034 38.585 38.487 0.106 0.000 0.989 438 N HN 0.451 nan 8.380 nan 0.000 0.426 439 K N 0.177 120.615 120.400 0.062 0.000 2.155 439 K HA -0.006 4.314 4.320 0.000 0.000 0.203 439 K C 2.037 178.613 176.600 -0.039 0.000 1.052 439 K CA 0.600 56.885 56.287 -0.003 0.000 0.948 439 K CB 0.183 32.647 32.500 -0.059 0.000 0.728 439 K HN 0.016 nan 8.250 nan 0.000 0.448 440 V N 0.391 120.279 119.914 -0.043 0.000 2.379 440 V HA -0.038 4.082 4.120 0.000 0.000 0.245 440 V C 0.872 176.943 176.094 -0.038 0.000 1.044 440 V CA 1.210 63.486 62.300 -0.041 0.000 1.036 440 V CB -0.682 31.126 31.823 -0.026 0.000 0.664 440 V HN 0.616 nan 8.190 nan 0.000 0.453 441 G N -0.928 107.875 108.800 0.005 0.000 3.055 441 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 441 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 441 G C -0.018 174.846 174.900 -0.059 0.000 1.087 441 G CA -0.186 44.907 45.100 -0.012 0.000 0.779 441 G HN 0.168 nan 8.290 nan 0.000 0.599 442 L N 1.181 122.328 121.223 -0.126 0.000 2.187 442 L HA -0.161 4.179 4.340 0.000 0.000 0.213 442 L C 2.693 179.492 176.870 -0.118 0.000 1.100 442 L CA 2.092 56.815 54.840 -0.196 0.000 0.765 442 L CB -0.319 41.531 42.059 -0.348 0.000 0.904 442 L HN 0.733 nan 8.230 nan 0.000 0.437 443 N N -0.448 118.194 118.700 -0.097 0.000 2.148 443 N HA -0.106 4.634 4.740 0.000 0.000 0.186 443 N C 1.948 177.423 175.510 -0.058 0.000 1.031 443 N CA 0.670 53.675 53.050 -0.076 0.000 0.848 443 N CB 0.032 38.472 38.487 -0.078 0.000 1.005 443 N HN 0.185 nan 8.380 nan 0.000 0.427 444 R N 0.688 121.131 120.500 -0.094 0.000 2.091 444 R HA -0.057 4.283 4.340 0.000 0.000 0.238 444 R C 2.251 178.601 176.300 0.082 0.000 1.136 444 R CA 1.342 57.368 56.100 -0.123 0.000 0.959 444 R CB -0.257 29.841 30.300 -0.337 0.000 0.856 444 R HN 0.215 nan 8.270 nan 0.000 0.437 445 A N 1.214 124.082 122.820 0.079 0.000 1.877 445 A HA -0.216 4.104 4.320 0.000 0.000 0.216 445 A C 2.038 179.728 177.584 0.176 0.000 1.186 445 A CA 1.550 53.678 52.037 0.152 0.000 0.620 445 A CB -0.380 18.666 19.000 0.077 0.000 0.822 445 A HN 0.229 nan 8.150 nan 0.000 0.443 446 K N -0.958 119.500 120.400 0.097 0.000 2.063 446 K HA -0.157 4.163 4.320 0.000 0.000 0.208 446 K C 2.057 178.705 176.600 0.079 0.000 1.048 446 K CA 1.999 58.340 56.287 0.091 0.000 0.928 446 K CB -0.394 32.130 32.500 0.040 0.000 0.713 446 K HN 0.422 nan 8.250 nan 0.000 0.442 447 T N 0.290 114.894 114.554 0.084 0.000 2.746 447 T HA -0.145 4.205 4.350 0.000 0.000 0.267 447 T C 1.359 176.130 174.700 0.119 0.000 1.039 447 T CA 1.454 63.602 62.100 0.080 0.000 1.142 447 T CB -0.332 68.583 68.868 0.078 0.000 0.866 447 T HN 0.289 nan 8.240 nan 0.000 0.444 448 F N 1.158 121.146 119.950 0.063 0.000 2.134 448 F HA -0.021 4.506 4.527 0.000 0.000 0.299 448 F C 1.972 177.743 175.800 -0.050 0.000 1.097 448 F CA 1.095 59.117 58.000 0.038 0.000 1.264 448 F CB -0.213 38.839 39.000 0.088 0.000 1.001 448 F HN 0.053 nan 8.300 nan 0.000 0.479 449 L N 0.180 121.444 121.223 0.069 0.000 2.012 449 L HA -0.304 4.036 4.340 0.000 0.000 0.210 449 L C 2.031 178.769 176.870 -0.220 0.000 1.073 449 L CA 2.020 56.819 54.840 -0.068 0.000 0.748 449 L CB -0.982 41.104 42.059 0.045 0.000 0.891 449 L HN 0.224 nan 8.230 nan 0.000 0.431 450 N N -0.341 118.261 118.700 -0.163 0.000 2.137 450 N HA -0.180 4.560 4.740 0.000 0.000 0.190 450 N C 1.832 177.137 175.510 -0.342 0.000 1.017 450 N CA 0.965 53.889 53.050 -0.210 0.000 0.859 450 N CB -0.319 38.097 38.487 -0.117 0.000 1.002 450 N HN 0.416 nan 8.380 nan 0.000 0.428 451 G N 0.792 109.368 108.800 -0.373 0.000 2.448 451 G HA2 -0.137 3.823 3.960 0.000 0.000 0.219 451 G HA3 -0.137 3.823 3.960 0.000 0.000 0.219 451 G C 1.144 175.601 174.900 -0.739 0.000 1.127 451 G CA 0.428 45.245 45.100 -0.471 0.000 0.766 451 G HN 0.204 nan 8.290 nan 0.000 0.552 452 L N 0.283 121.037 121.223 -0.781 0.000 2.741 452 L HA 0.356 4.696 4.340 0.000 0.000 0.237 452 L C 1.655 177.940 176.870 -0.975 0.000 1.178 452 L CA 0.215 54.523 54.840 -0.887 0.000 0.973 452 L CB 0.236 41.960 42.059 -0.559 0.000 1.255 452 L HN 0.264 nan 8.230 nan 0.000 0.498 453 G N 1.061 109.259 108.800 -1.002 0.000 2.147 453 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 453 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 453 G C -0.057 174.657 174.900 -0.311 0.000 1.005 453 G CA 0.008 44.743 45.100 -0.607 0.000 0.713 453 G HN 0.332 nan 8.290 nan 0.000 0.515 454 I N 0.321 120.706 120.570 -0.309 0.000 2.436 454 I HA 0.560 4.730 4.170 0.000 0.000 0.289 454 I C -0.763 175.203 176.117 -0.251 0.000 1.010 454 I CA -0.837 60.305 61.300 -0.265 0.000 1.098 454 I CB 2.085 39.939 38.000 -0.243 0.000 1.266 454 I HN 0.052 nan 8.210 nan 0.000 0.434 455 D N 4.440 124.684 120.400 -0.260 0.000 2.645 455 D HA 0.482 5.122 4.640 0.000 0.000 0.228 455 D C -1.618 174.597 176.300 -0.142 0.000 1.148 455 D CA -0.285 53.640 54.000 -0.125 0.000 0.860 455 D CB 1.781 42.591 40.800 0.017 0.000 1.548 455 D HN 0.214 nan 8.370 nan 0.000 0.460 456 Y N 1.171 121.565 120.300 0.157 0.000 2.524 456 Y HA 0.342 4.892 4.550 0.000 0.000 0.344 456 Y C -1.214 174.555 175.900 -0.218 0.000 1.012 456 Y CA -1.624 56.477 58.100 0.001 0.000 1.068 456 Y CB 2.130 40.562 38.460 -0.046 0.000 1.249 456 Y HN 0.220 nan 8.280 nan 0.000 0.468 457 P HA -0.091 nan 4.420 nan 0.000 0.217 457 P C 0.099 177.302 177.300 -0.162 0.000 1.150 457 P CA 1.138 63.963 63.100 -0.457 0.000 0.832 457 P CB 0.667 32.024 31.700 -0.571 0.000 0.787 458 S N -1.166 114.461 115.700 -0.122 0.000 2.548 458 S HA 0.571 5.041 4.470 0.000 0.000 0.276 458 S C -1.185 173.241 174.600 -0.290 0.000 1.129 458 S CA -0.743 57.346 58.200 -0.185 0.000 0.931 458 S CB 0.945 64.064 63.200 -0.135 0.000 1.068 458 S HN -0.062 nan 8.310 nan 0.000 0.480 459 I N 4.941 125.259 120.570 -0.420 0.000 2.377 459 I HA 0.562 4.732 4.170 0.000 0.000 0.293 459 I C -0.731 174.961 176.117 -0.709 0.000 0.987 459 I CA -0.328 60.692 61.300 -0.467 0.000 1.185 459 I CB 0.633 38.491 38.000 -0.237 0.000 1.341 459 I HN 0.708 nan 8.210 nan 0.000 0.455 460 H N 5.436 124.343 119.070 -0.272 0.000 2.834 460 H HA 0.191 4.747 4.556 -0.000 0.000 0.369 460 H C -0.317 174.892 175.328 -0.198 0.000 1.174 460 H CA -0.469 55.439 56.048 -0.233 0.000 1.165 460 H CB 1.197 30.866 29.762 -0.154 0.000 1.820 460 H HN 0.588 nan 8.280 nan 0.000 0.558 461 Y N 0.866 121.238 120.300 0.120 0.000 2.315 461 Y HA -0.270 4.280 4.550 0.000 0.000 0.288 461 Y C 2.780 178.808 175.900 0.213 0.000 1.154 461 Y CA 1.488 59.691 58.100 0.170 0.000 1.229 461 Y CB 0.143 38.776 38.460 0.287 0.000 0.980 461 Y HN 0.570 nan 8.280 nan 0.000 0.540 462 S N -0.147 115.682 115.700 0.214 0.000 2.442 462 S HA -0.228 4.242 4.470 0.000 0.000 0.236 462 S C 1.293 175.972 174.600 0.133 0.000 1.007 462 S CA 1.518 59.806 58.200 0.147 0.000 0.965 462 S CB -0.742 62.429 63.200 -0.049 0.000 0.773 462 S HN 0.540 nan 8.310 nan 0.000 0.504 463 N N 1.651 120.378 118.700 0.046 0.000 2.521 463 N HA 0.321 5.061 4.740 0.000 0.000 0.188 463 N C 1.496 177.048 175.510 0.071 0.000 1.146 463 N CA 0.532 53.566 53.050 -0.026 0.000 0.893 463 N CB -0.187 38.130 38.487 -0.283 0.000 0.975 463 N HN 0.619 nan 8.380 nan 0.000 0.451 464 A N 0.674 123.572 122.820 0.130 0.000 2.066 464 A HA 0.013 4.333 4.320 0.000 0.000 0.218 464 A C 1.641 179.298 177.584 0.120 0.000 1.157 464 A CA 0.760 52.867 52.037 0.116 0.000 0.670 464 A CB -0.391 18.690 19.000 0.135 0.000 0.804 464 A HN 0.496 nan 8.150 nan 0.000 0.453 465 I N -5.617 115.046 120.570 0.155 0.000 4.160 465 I HA 0.454 4.624 4.170 0.000 0.000 0.325 465 I C -0.015 176.206 176.117 0.173 0.000 1.455 465 I CA -0.192 61.206 61.300 0.164 0.000 1.142 465 I CB 0.596 38.698 38.000 0.170 0.000 1.262 465 I HN 0.021 nan 8.210 nan 0.000 0.483 466 S N 0.497 116.299 115.700 0.170 0.000 2.533 466 S HA 0.409 4.879 4.470 0.000 0.000 0.271 466 S C 0.528 175.252 174.600 0.207 0.000 1.143 466 S CA 0.073 58.376 58.200 0.172 0.000 0.891 466 S CB 1.837 65.112 63.200 0.125 0.000 1.105 466 S HN 0.350 nan 8.310 nan 0.000 0.468 467 S N 2.702 118.570 115.700 0.279 0.000 2.577 467 S HA 0.162 4.632 4.470 0.000 0.000 0.219 467 S C 0.420 175.229 174.600 0.348 0.000 0.962 467 S CA -0.206 58.227 58.200 0.388 0.000 0.921 467 S CB -0.451 62.986 63.200 0.394 0.000 0.789 467 S HN 0.617 nan 8.310 nan 0.000 0.497 468 N N 3.059 121.879 118.700 0.201 0.000 2.374 468 N HA 0.056 4.796 4.740 0.000 0.000 0.269 468 N C -0.598 174.987 175.510 0.125 0.000 1.310 468 N CA 0.807 53.941 53.050 0.139 0.000 0.877 468 N CB 0.411 38.943 38.487 0.074 0.000 1.096 468 N HN 0.394 nan 8.380 nan 0.000 0.484 469 T N 0.927 115.588 114.554 0.178 0.000 2.863 469 T HA 0.310 4.660 4.350 0.000 0.000 0.285 469 T C 0.970 175.732 174.700 0.103 0.000 1.009 469 T CA -0.588 61.638 62.100 0.209 0.000 0.989 469 T CB 0.596 69.704 68.868 0.399 0.000 1.004 469 T HN 0.520 nan 8.240 nan 0.000 0.455 470 T N 1.379 115.966 114.554 0.055 0.000 3.252 470 T HA 0.281 4.631 4.350 0.000 0.000 0.250 470 T C 0.726 175.422 174.700 -0.007 0.000 1.123 470 T CA 0.223 62.330 62.100 0.012 0.000 1.006 470 T CB -0.029 68.846 68.868 0.010 0.000 0.992 470 T HN 0.684 nan 8.240 nan 0.000 0.547 471 E N 0.536 120.740 120.200 0.007 0.000 3.297 471 E HA 0.051 4.401 4.350 0.000 0.000 0.232 471 E C 1.428 178.093 176.600 0.109 0.000 1.143 471 E CA 1.006 57.425 56.400 0.031 0.000 1.741 471 E CB 0.095 29.776 29.700 -0.031 0.000 1.925 471 E HN 0.522 nan 8.360 nan 0.000 0.924 472 S N 0.858 116.664 115.700 0.178 0.000 2.723 472 S HA -0.297 4.173 4.470 0.000 0.000 0.261 472 S C 1.054 175.740 174.600 0.144 0.000 1.294 472 S CA 1.845 60.150 58.200 0.175 0.000 1.467 472 S CB -1.849 61.420 63.200 0.114 0.000 1.849 472 S HN 0.225 nan 8.310 nan 0.000 0.672 473 D N 2.190 122.682 120.400 0.152 0.000 2.158 473 D HA -0.080 4.560 4.640 0.000 0.000 0.197 473 D C 1.587 177.914 176.300 0.045 0.000 0.995 473 D CA 1.956 56.012 54.000 0.093 0.000 0.846 473 D CB 0.029 40.888 40.800 0.098 0.000 0.941 473 D HN 0.901 nan 8.370 nan 0.000 0.456 474 K N -0.432 119.985 120.400 0.028 0.000 3.794 474 K HA 0.157 4.477 4.320 0.000 0.000 0.302 474 K C 1.475 177.964 176.600 -0.186 0.000 0.990 474 K CA -0.607 55.614 56.287 -0.109 0.000 1.564 474 K CB -0.265 32.117 32.500 -0.197 0.000 3.353 474 K HN -0.220 nan 8.250 nan 0.000 1.009 475 K N 1.371 121.538 120.400 -0.389 0.000 2.486 475 K HA 0.023 4.343 4.320 0.000 0.000 0.194 475 K C -0.038 176.387 176.600 -0.291 0.000 1.033 475 K CA 0.449 56.532 56.287 -0.340 0.000 1.004 475 K CB -0.397 31.878 32.500 -0.374 0.000 0.798 475 K HN 0.371 nan 8.250 nan 0.000 0.495 476 Y N 1.440 121.692 120.300 -0.080 0.000 2.425 476 Y HA 0.262 4.812 4.550 0.000 0.000 0.331 476 Y C 1.585 177.412 175.900 -0.121 0.000 1.157 476 Y CA 0.867 58.901 58.100 -0.110 0.000 1.372 476 Y CB 0.836 39.285 38.460 -0.019 0.000 1.253 476 Y HN 0.433 nan 8.280 nan 0.000 0.536 477 G N 1.201 109.938 108.800 -0.104 0.000 2.568 477 G HA2 0.101 4.061 3.960 0.000 0.000 0.222 477 G HA3 0.101 4.061 3.960 0.000 0.000 0.222 477 G C -1.214 173.606 174.900 -0.134 0.000 1.321 477 G CA -0.550 44.498 45.100 -0.086 0.000 0.893 477 G HN 1.153 nan 8.290 nan 0.000 0.569 478 A N -0.645 122.137 122.820 -0.064 0.000 2.371 478 A HA 1.018 5.338 4.320 0.000 0.000 0.311 478 A C 0.174 177.586 177.584 -0.287 0.000 1.068 478 A CA 0.887 52.775 52.037 -0.248 0.000 0.744 478 A CB 1.621 20.410 19.000 -0.352 0.000 1.239 478 A HN 2.425 nan 8.150 nan 0.000 0.435 479 S N 0.156 115.641 115.700 -0.358 0.000 2.709 479 S HA 0.579 5.049 4.470 0.000 0.000 0.302 479 S C 1.078 175.463 174.600 -0.359 0.000 1.127 479 S CA 0.148 58.239 58.200 -0.182 0.000 0.905 479 S CB 1.217 64.386 63.200 -0.051 0.000 1.151 479 S HN 1.688 nan 8.310 nan 0.000 0.510 480 S N -0.362 115.365 115.700 0.047 0.000 2.419 480 S HA -0.187 4.283 4.470 0.000 0.000 0.233 480 S C 1.427 176.033 174.600 0.010 0.000 1.016 480 S CA 1.322 59.589 58.200 0.112 0.000 0.974 480 S CB -0.723 62.740 63.200 0.437 0.000 0.786 480 S HN 0.791 nan 8.310 nan 0.000 0.492 481 E N 1.440 121.649 120.200 0.015 0.000 2.015 481 E HA -0.135 4.215 4.350 0.000 0.000 0.191 481 E C 2.034 178.616 176.600 -0.030 0.000 0.991 481 E CA 1.021 57.437 56.400 0.027 0.000 0.802 481 E CB -0.122 29.618 29.700 0.067 0.000 0.759 481 E HN 0.588 nan 8.360 nan 0.000 0.447 482 K N -0.325 120.023 120.400 -0.087 0.000 2.148 482 K HA -0.085 4.235 4.320 0.000 0.000 0.204 482 K C 2.201 178.743 176.600 -0.096 0.000 1.050 482 K CA 1.068 57.307 56.287 -0.080 0.000 0.942 482 K CB -0.009 32.411 32.500 -0.132 0.000 0.724 482 K HN 0.205 nan 8.250 nan 0.000 0.446 483 M N 0.265 119.723 119.600 -0.237 0.000 2.123 483 M HA -0.052 4.428 4.480 0.000 0.000 0.263 483 M C 2.442 178.730 176.300 -0.020 0.000 1.069 483 M CA 1.320 56.485 55.300 -0.225 0.000 1.133 483 M CB -1.020 31.179 32.600 -0.669 0.000 1.356 483 M HN 0.124 nan 8.290 nan 0.000 0.415 484 A N 0.323 123.136 122.820 -0.011 0.000 1.940 484 A HA -0.047 4.273 4.320 0.000 0.000 0.219 484 A C 2.417 180.076 177.584 0.125 0.000 1.176 484 A CA 2.241 54.340 52.037 0.103 0.000 0.631 484 A CB -0.894 18.177 19.000 0.118 0.000 0.814 484 A HN 0.486 nan 8.150 nan 0.000 0.446 485 A N -0.301 122.567 122.820 0.079 0.000 1.898 485 A HA 0.226 4.546 4.320 0.000 0.000 0.216 485 A C 2.506 180.174 177.584 0.141 0.000 1.181 485 A CA 1.923 54.007 52.037 0.078 0.000 0.620 485 A CB -0.996 18.048 19.000 0.074 0.000 0.819 485 A HN 1.013 nan 8.150 nan 0.000 0.442 486 A N -1.109 121.790 122.820 0.132 0.000 1.865 486 A HA -0.121 4.199 4.320 0.000 0.000 0.217 486 A C 2.076 179.566 177.584 -0.156 0.000 1.191 486 A CA 1.687 53.726 52.037 0.003 0.000 0.623 486 A CB -0.934 18.075 19.000 0.015 0.000 0.826 486 A HN 0.547 nan 8.150 nan 0.000 0.444 487 Y N 0.017 120.229 120.300 -0.147 0.000 2.352 487 Y HA -0.020 4.530 4.550 -0.000 0.000 0.292 487 Y C 2.830 178.589 175.900 -0.236 0.000 1.136 487 Y CA 0.348 58.384 58.100 -0.107 0.000 1.227 487 Y CB -0.637 37.972 38.460 0.248 0.000 0.991 487 Y HN 0.345 nan 8.280 nan 0.000 0.545 488 A N 0.105 122.948 122.820 0.037 0.000 1.940 488 A HA -0.198 4.122 4.320 0.000 0.000 0.219 488 A C 2.498 180.036 177.584 -0.077 0.000 1.176 488 A CA 1.822 53.870 52.037 0.020 0.000 0.631 488 A CB -1.144 17.904 19.000 0.080 0.000 0.814 488 A HN 0.399 nan 8.150 nan 0.000 0.446 489 A N -0.904 121.803 122.820 -0.187 0.000 1.933 489 A HA -0.051 4.269 4.320 0.000 0.000 0.218 489 A C 2.017 179.476 177.584 -0.209 0.000 1.175 489 A CA 1.407 53.316 52.037 -0.214 0.000 0.628 489 A CB -0.820 17.994 19.000 -0.310 0.000 0.814 489 A HN 0.558 nan 8.150 nan 0.000 0.444 490 F N 0.116 119.893 119.950 -0.289 0.000 2.095 490 F HA -0.206 4.321 4.527 0.000 0.000 0.298 490 F C 2.883 178.461 175.800 -0.371 0.000 1.104 490 F CA 0.742 58.496 58.000 -0.409 0.000 1.232 490 F CB -0.279 38.311 39.000 -0.683 0.000 0.987 490 F HN 0.297 nan 8.300 nan 0.000 0.475 491 A N 1.058 123.720 122.820 -0.264 0.000 1.933 491 A HA -0.242 4.078 4.320 0.000 0.000 0.218 491 A C 1.528 179.418 177.584 0.510 0.000 1.175 491 A CA 1.978 54.171 52.037 0.259 0.000 0.628 491 A CB -0.941 18.238 19.000 0.298 0.000 0.814 491 A HN 0.555 nan 8.150 nan 0.000 0.444 492 N N -1.771 117.086 118.700 0.262 0.000 2.268 492 N HA 0.339 5.079 4.740 0.000 0.000 0.204 492 N C 0.786 176.428 175.510 0.220 0.000 1.124 492 N CA 0.847 54.043 53.050 0.244 0.000 0.838 492 N CB 0.018 38.623 38.487 0.196 0.000 0.994 492 N HN 0.706 nan 8.380 nan 0.000 0.489 493 G N -1.415 107.525 108.800 0.233 0.000 2.141 493 G HA2 -0.005 3.955 3.960 0.000 0.000 0.242 493 G HA3 -0.005 3.955 3.960 0.000 0.000 0.242 493 G C 0.675 175.639 174.900 0.108 0.000 0.982 493 G CA -0.005 45.206 45.100 0.185 0.000 0.662 493 G HN 1.412 nan 8.290 nan 0.000 0.527 494 G N -2.225 106.613 108.800 0.063 0.000 2.145 494 G HA2 0.183 4.143 3.960 0.000 0.000 0.145 494 G HA3 0.183 4.143 3.960 0.000 0.000 0.145 494 G C -0.052 174.810 174.900 -0.062 0.000 1.017 494 G CA 0.398 45.500 45.100 0.003 0.000 0.682 494 G HN 1.491 nan 8.290 nan 0.000 0.504 495 T N 0.792 115.300 114.554 -0.077 0.000 2.770 495 T HA 0.499 4.849 4.350 0.000 0.000 0.283 495 T C -0.635 173.889 174.700 -0.293 0.000 0.988 495 T CA -0.405 61.573 62.100 -0.203 0.000 0.957 495 T CB 1.725 70.442 68.868 -0.252 0.000 0.930 495 T HN 0.399 nan 8.240 nan 0.000 0.443 496 Y N 3.702 123.749 120.300 -0.421 0.000 2.316 496 Y HA 0.478 5.028 4.550 0.000 0.000 0.331 496 Y C -1.293 174.326 175.900 -0.468 0.000 1.083 496 Y CA -1.038 56.849 58.100 -0.355 0.000 1.206 496 Y CB 0.415 38.700 38.460 -0.290 0.000 1.195 496 Y HN 0.591 nan 8.280 nan 0.000 0.497 497 Y N 5.263 125.059 120.300 -0.841 0.000 2.364 497 Y HA 0.291 4.841 4.550 -0.000 0.000 0.340 497 Y C -0.022 175.270 175.900 -1.012 0.000 0.975 497 Y CA -1.257 56.426 58.100 -0.696 0.000 1.089 497 Y CB 1.348 39.597 38.460 -0.352 0.000 1.192 497 Y HN 0.496 nan 8.280 nan 0.000 0.454 498 K N 5.138 125.243 120.400 -0.492 0.000 2.484 498 K HA 0.120 4.440 4.320 0.000 0.000 0.280 498 K C -2.608 173.872 176.600 -0.200 0.000 1.013 498 K CA -1.316 54.809 56.287 -0.270 0.000 1.029 498 K CB 0.380 32.843 32.500 -0.062 0.000 0.902 498 K HN 0.288 nan 8.250 nan 0.000 0.481 499 P HA -0.012 nan 4.420 nan 0.000 0.266 499 P C -0.787 176.345 177.300 -0.281 0.000 1.215 499 P CA 0.417 63.376 63.100 -0.236 0.000 0.763 499 P CB 0.512 32.091 31.700 -0.202 0.000 0.806 500 M N 3.550 122.958 119.600 -0.319 0.000 2.311 500 M HA 0.254 4.734 4.480 0.000 0.000 0.325 500 M C 0.137 176.238 176.300 -0.333 0.000 1.061 500 M CA -0.361 54.797 55.300 -0.236 0.000 0.957 500 M CB 1.562 34.106 32.600 -0.094 0.000 1.646 500 M HN 0.415 nan 8.290 nan 0.000 0.434 501 Y N 2.058 122.317 120.300 -0.068 0.000 2.498 501 Y HA 0.306 4.856 4.550 0.000 0.000 0.259 501 Y C 0.890 176.843 175.900 0.089 0.000 1.086 501 Y CA -0.125 57.943 58.100 -0.053 0.000 1.287 501 Y CB 0.575 38.850 38.460 -0.309 0.000 1.146 501 Y HN 0.576 nan 8.280 nan 0.000 0.523 502 I N -2.756 117.908 120.570 0.156 0.000 2.957 502 I HA 0.405 4.575 4.170 0.000 0.000 0.310 502 I C 0.643 176.885 176.117 0.208 0.000 1.063 502 I CA -0.756 60.627 61.300 0.139 0.000 1.033 502 I CB 2.022 40.022 38.000 0.000 0.000 1.230 502 I HN 0.058 nan 8.210 nan 0.000 0.447 503 H N 1.356 120.541 119.070 0.191 0.000 3.876 503 H HA 0.458 5.014 4.556 0.000 0.000 0.262 503 H C -0.717 174.779 175.328 0.281 0.000 1.158 503 H CA -0.434 55.754 56.048 0.233 0.000 1.170 503 H CB 0.774 30.612 29.762 0.127 0.000 1.528 503 H HN 0.690 nan 8.280 nan 0.000 0.689 504 K N 1.632 121.949 120.400 -0.138 0.000 2.557 504 K HA 0.433 4.753 4.320 0.000 0.000 0.261 504 K C -1.685 174.926 176.600 0.017 0.000 0.932 504 K CA -0.588 55.627 56.287 -0.120 0.000 0.829 504 K CB 3.196 35.474 32.500 -0.370 0.000 1.358 504 K HN 0.084 nan 8.250 nan 0.000 0.430 505 V N 0.493 120.381 119.914 -0.043 0.000 2.789 505 V HA 0.798 4.918 4.120 0.000 0.000 0.311 505 V C -0.716 175.191 176.094 -0.311 0.000 1.073 505 V CA -0.851 61.359 62.300 -0.150 0.000 0.921 505 V CB 1.401 33.066 31.823 -0.264 0.000 1.009 505 V HN 0.503 nan 8.190 nan 0.000 0.426 506 V N 2.243 122.015 119.914 -0.237 0.000 2.448 506 V HA 0.757 4.877 4.120 0.000 0.000 0.295 506 V C -0.562 175.348 176.094 -0.306 0.000 1.025 506 V CA -0.507 61.645 62.300 -0.246 0.000 0.859 506 V CB 1.108 32.919 31.823 -0.020 0.000 0.988 506 V HN 0.756 nan 8.190 nan 0.000 0.431 507 F N 3.353 123.294 119.950 -0.014 0.000 2.378 507 F HA 0.437 4.964 4.527 0.000 0.000 0.319 507 F C 2.068 177.874 175.800 0.010 0.000 1.155 507 F CA 0.322 58.314 58.000 -0.014 0.000 1.157 507 F CB 1.271 40.241 39.000 -0.050 0.000 1.252 507 F HN 0.755 nan 8.300 nan 0.000 0.550 508 S N -0.652 115.179 115.700 0.219 0.000 2.419 508 S HA -0.234 4.236 4.470 0.000 0.000 0.233 508 S C 0.939 175.604 174.600 0.109 0.000 1.016 508 S CA 1.298 59.575 58.200 0.128 0.000 0.974 508 S CB -1.013 62.253 63.200 0.109 0.000 0.786 508 S HN 0.783 nan 8.310 nan 0.000 0.492 509 D N -0.074 120.402 120.400 0.126 0.000 2.325 509 D HA 0.419 5.059 4.640 0.000 0.000 0.234 509 D C 1.338 177.683 176.300 0.075 0.000 1.122 509 D CA 0.419 54.466 54.000 0.079 0.000 0.850 509 D CB -0.293 40.537 40.800 0.050 0.000 0.921 509 D HN 0.470 nan 8.370 nan 0.000 0.513 510 G N -0.365 108.491 108.800 0.095 0.000 2.336 510 G HA2 -0.328 3.632 3.960 0.000 0.000 0.233 510 G HA3 -0.328 3.632 3.960 0.000 0.000 0.233 510 G C 0.647 175.602 174.900 0.092 0.000 1.053 510 G CA 0.064 45.208 45.100 0.073 0.000 0.625 510 G HN 0.420 nan 8.290 nan 0.000 0.511 511 S N 1.731 117.516 115.700 0.142 0.000 2.558 511 S HA 0.460 4.930 4.470 0.000 0.000 0.291 511 S C 0.302 175.066 174.600 0.273 0.000 1.306 511 S CA 1.004 59.322 58.200 0.197 0.000 1.056 511 S CB 0.819 64.125 63.200 0.177 0.000 0.836 511 S HN 0.938 nan 8.310 nan 0.000 0.504 512 E N 1.291 121.577 120.200 0.142 0.000 2.393 512 E HA 0.637 4.987 4.350 0.000 0.000 0.273 512 E C -1.379 175.202 176.600 -0.032 0.000 0.918 512 E CA -1.209 55.187 56.400 -0.007 0.000 0.773 512 E CB 1.435 31.089 29.700 -0.076 0.000 1.275 512 E HN 0.189 nan 8.360 nan 0.000 0.451 513 K N 1.502 121.798 120.400 -0.173 0.000 2.513 513 K HA 0.298 4.618 4.320 0.000 0.000 0.251 513 K C -1.466 174.849 176.600 -0.474 0.000 0.939 513 K CA -0.442 55.668 56.287 -0.296 0.000 0.793 513 K CB 2.164 34.488 32.500 -0.293 0.000 1.241 513 K HN 0.702 nan 8.250 nan 0.000 0.431 514 E N 2.400 122.326 120.200 -0.457 0.000 2.202 514 E HA 0.398 4.748 4.350 0.000 0.000 0.272 514 E C -0.927 175.371 176.600 -0.503 0.000 0.951 514 E CA -0.755 55.428 56.400 -0.362 0.000 0.813 514 E CB 1.430 31.042 29.700 -0.146 0.000 1.151 514 E HN 0.255 nan 8.360 nan 0.000 0.398 515 F N 1.575 121.541 119.950 0.025 0.000 2.375 515 F HA 0.192 4.719 4.527 0.000 0.000 0.361 515 F C 0.508 176.333 175.800 0.042 0.000 1.117 515 F CA -0.825 57.195 58.000 0.033 0.000 1.037 515 F CB 1.393 40.413 39.000 0.034 0.000 1.192 515 F HN 0.303 nan 8.300 nan 0.000 0.452 516 S N 1.503 117.303 115.700 0.166 0.000 2.603 516 S HA 0.341 4.811 4.470 0.000 0.000 0.268 516 S C -0.237 174.436 174.600 0.121 0.000 1.317 516 S CA -0.937 57.329 58.200 0.110 0.000 1.012 516 S CB 0.783 64.022 63.200 0.066 0.000 0.926 516 S HN 0.583 nan 8.310 nan 0.000 0.539 517 N N 0.232 118.985 118.700 0.089 0.000 2.918 517 N HA 0.299 5.039 4.740 0.000 0.000 0.270 517 N C -0.327 175.287 175.510 0.173 0.000 1.536 517 N CA -0.836 52.272 53.050 0.098 0.000 0.877 517 N CB 0.194 38.692 38.487 0.020 0.000 1.190 517 N HN 0.572 nan 8.380 nan 0.000 0.492 518 V N -1.198 118.795 119.914 0.132 0.000 2.585 518 V HA 0.677 4.797 4.120 0.000 0.000 0.296 518 V C 1.060 177.192 176.094 0.063 0.000 1.035 518 V CA -0.788 61.576 62.300 0.108 0.000 1.084 518 V CB 0.186 32.042 31.823 0.055 0.000 0.953 518 V HN 0.438 nan 8.190 nan 0.000 0.483 519 G N 3.104 111.889 108.800 -0.025 0.000 2.476 519 G HA2 0.588 4.548 3.960 0.000 0.000 0.286 519 G HA3 0.588 4.548 3.960 0.000 0.000 0.286 519 G C -0.356 174.397 174.900 -0.245 0.000 1.177 519 G CA -0.471 44.369 45.100 -0.433 0.000 0.870 519 G HN 0.885 nan 8.290 nan 0.000 0.528 520 T N 0.285 114.678 114.554 -0.269 0.000 2.879 520 T HA 0.360 4.710 4.350 0.000 0.000 0.290 520 T C 0.082 174.698 174.700 -0.140 0.000 0.993 520 T CA -0.604 61.420 62.100 -0.127 0.000 0.975 520 T CB 1.636 70.478 68.868 -0.043 0.000 0.981 520 T HN 0.595 nan 8.240 nan 0.000 0.439 521 R N 2.119 122.558 120.500 -0.102 0.000 2.370 521 R HA 0.486 4.826 4.340 0.000 0.000 0.309 521 R C 0.805 177.044 176.300 -0.102 0.000 1.059 521 R CA 0.130 56.178 56.100 -0.087 0.000 0.981 521 R CB 0.149 30.423 30.300 -0.044 0.000 0.972 521 R HN 0.783 nan 8.270 nan 0.000 0.437 522 A N 5.872 128.607 122.820 -0.141 0.000 2.108 522 A HA 0.228 4.548 4.320 0.000 0.000 0.206 522 A C 0.466 177.940 177.584 -0.184 0.000 1.212 522 A CA 0.342 52.223 52.037 -0.260 0.000 0.843 522 A CB 0.208 18.968 19.000 -0.400 0.000 0.902 522 A HN 0.765 nan 8.150 nan 0.000 0.477 523 M N -1.914 117.666 119.600 -0.034 0.000 2.683 523 M HA 0.522 5.002 4.480 0.000 0.000 0.274 523 M C -1.706 174.635 176.300 0.067 0.000 1.272 523 M CA -0.817 54.553 55.300 0.116 0.000 0.833 523 M CB 1.227 33.986 32.600 0.264 0.000 1.708 523 M HN -0.138 nan 8.290 nan 0.000 0.463 524 K N 1.081 121.520 120.400 0.066 0.000 2.319 524 K HA 0.098 4.418 4.320 0.000 0.000 0.265 524 K C 0.720 177.365 176.600 0.074 0.000 1.000 524 K CA -0.256 56.064 56.287 0.054 0.000 0.943 524 K CB 0.843 33.368 32.500 0.041 0.000 0.950 524 K HN 0.660 nan 8.250 nan 0.000 0.485 525 E N 1.138 121.382 120.200 0.073 0.000 2.086 525 E HA -0.257 4.093 4.350 0.000 0.000 0.200 525 E C 1.895 178.565 176.600 0.117 0.000 1.012 525 E CA 2.534 58.992 56.400 0.097 0.000 0.812 525 E CB -0.128 29.622 29.700 0.084 0.000 0.743 525 E HN 0.827 nan 8.360 nan 0.000 0.453 526 T N -1.242 113.366 114.554 0.090 0.000 2.665 526 T HA -0.200 4.150 4.350 0.000 0.000 0.268 526 T C 2.052 176.819 174.700 0.112 0.000 1.035 526 T CA 2.141 64.300 62.100 0.099 0.000 1.151 526 T CB -1.001 67.906 68.868 0.066 0.000 0.862 526 T HN 0.037 nan 8.240 nan 0.000 0.438 527 T N 2.502 117.103 114.554 0.078 0.000 2.652 527 T HA -0.020 4.330 4.350 0.000 0.000 0.267 527 T C 2.518 177.264 174.700 0.077 0.000 1.039 527 T CA 1.626 63.761 62.100 0.059 0.000 1.153 527 T CB -1.034 67.870 68.868 0.059 0.000 0.863 527 T HN 0.628 nan 8.240 nan 0.000 0.428 528 A N 0.415 123.317 122.820 0.137 0.000 1.908 528 A HA -0.136 4.184 4.320 0.000 0.000 0.218 528 A C 2.127 179.702 177.584 -0.015 0.000 1.181 528 A CA 1.814 53.941 52.037 0.150 0.000 0.627 528 A CB -1.093 18.015 19.000 0.181 0.000 0.818 528 A HN 0.611 nan 8.150 nan 0.000 0.445 529 Y N -0.114 120.144 120.300 -0.070 0.000 2.145 529 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 529 Y C 2.422 178.236 175.900 -0.143 0.000 1.145 529 Y CA 2.196 60.224 58.100 -0.121 0.000 1.148 529 Y CB -0.313 38.132 38.460 -0.025 0.000 0.981 529 Y HN 0.272 nan 8.280 nan 0.000 0.507 530 M N -1.070 118.505 119.600 -0.041 0.000 2.108 530 M HA -0.289 4.191 4.480 0.000 0.000 0.261 530 M C 2.078 178.221 176.300 -0.261 0.000 1.066 530 M CA 1.551 56.772 55.300 -0.131 0.000 1.107 530 M CB -0.303 32.271 32.600 -0.044 0.000 1.356 530 M HN 0.331 nan 8.290 nan 0.000 0.406 531 M N -0.380 119.049 119.600 -0.286 0.000 2.080 531 M HA -0.151 4.329 4.480 0.000 0.000 0.260 531 M C 2.234 178.243 176.300 -0.484 0.000 1.068 531 M CA 1.924 56.962 55.300 -0.437 0.000 1.109 531 M CB -1.767 30.411 32.600 -0.703 0.000 1.342 531 M HN 0.259 nan 8.290 nan 0.000 0.405 532 T N 0.144 114.398 114.554 -0.499 0.000 2.684 532 T HA -0.190 4.160 4.350 0.000 0.000 0.267 532 T C 1.532 175.939 174.700 -0.487 0.000 1.036 532 T CA 1.946 63.742 62.100 -0.505 0.000 1.148 532 T CB -0.447 67.953 68.868 -0.782 0.000 0.863 532 T HN 0.333 nan 8.240 nan 0.000 0.436 533 D N 0.348 120.412 120.400 -0.559 0.000 2.149 533 D HA -0.036 4.604 4.640 0.000 0.000 0.198 533 D C 2.125 178.268 176.300 -0.262 0.000 0.990 533 D CA 1.048 54.788 54.000 -0.434 0.000 0.839 533 D CB -0.131 40.375 40.800 -0.490 0.000 0.948 533 D HN 0.334 nan 8.370 nan 0.000 0.460 534 M N -0.908 118.538 119.600 -0.256 0.000 2.099 534 M HA -0.079 4.401 4.480 0.000 0.000 0.262 534 M C 2.139 178.330 176.300 -0.182 0.000 1.067 534 M CA 1.075 56.259 55.300 -0.194 0.000 1.124 534 M CB -0.136 32.331 32.600 -0.222 0.000 1.353 534 M HN 0.097 nan 8.290 nan 0.000 0.410 535 M N -0.594 118.869 119.600 -0.229 0.000 2.476 535 M HA -0.154 4.326 4.480 0.000 0.000 0.262 535 M C 1.965 178.165 176.300 -0.168 0.000 1.079 535 M CA 1.102 56.284 55.300 -0.197 0.000 1.104 535 M CB -0.331 32.136 32.600 -0.222 0.000 1.409 535 M HN 0.166 nan 8.290 nan 0.000 0.467 536 K N 0.336 120.634 120.400 -0.171 0.000 2.147 536 K HA -0.150 4.170 4.320 0.000 0.000 0.205 536 K C 1.936 178.519 176.600 -0.029 0.000 1.049 536 K CA 1.837 58.066 56.287 -0.097 0.000 0.936 536 K CB -0.005 32.440 32.500 -0.092 0.000 0.722 536 K HN 0.420 nan 8.250 nan 0.000 0.446 537 T N -2.493 112.046 114.554 -0.026 0.000 3.067 537 T HA 0.004 4.354 4.350 0.000 0.000 0.261 537 T C 1.789 176.504 174.700 0.025 0.000 1.110 537 T CA 0.548 62.673 62.100 0.042 0.000 1.113 537 T CB -0.039 68.884 68.868 0.091 0.000 0.917 537 T HN -0.061 nan 8.240 nan 0.000 0.499 538 V N 1.283 121.185 119.914 -0.020 0.000 2.469 538 V HA -0.092 4.028 4.120 0.000 0.000 0.251 538 V C 2.490 178.589 176.094 0.008 0.000 1.064 538 V CA 1.348 63.635 62.300 -0.022 0.000 1.066 538 V CB -0.725 31.066 31.823 -0.053 0.000 0.667 538 V HN 0.380 nan 8.190 nan 0.000 0.461 539 L N 0.322 121.565 121.223 0.032 0.000 2.162 539 L HA -0.018 4.322 4.340 0.000 0.000 0.205 539 L C 2.627 179.484 176.870 -0.023 0.000 1.086 539 L CA 1.959 56.855 54.840 0.093 0.000 0.778 539 L CB -0.798 41.376 42.059 0.192 0.000 0.928 539 L HN 0.510 nan 8.230 nan 0.000 0.446 540 S N -1.614 114.003 115.700 -0.139 0.000 2.341 540 S HA -0.093 4.377 4.470 0.000 0.000 0.216 540 S C 1.770 176.001 174.600 -0.616 0.000 1.034 540 S CA 0.885 58.757 58.200 -0.547 0.000 0.964 540 S CB -0.671 62.182 63.200 -0.578 0.000 0.882 540 S HN 0.390 nan 8.310 nan 0.000 0.469 541 Y N 1.773 122.011 120.300 -0.104 0.000 2.445 541 Y HA 0.500 5.050 4.550 0.000 0.000 0.247 541 Y C 1.844 177.703 175.900 -0.067 0.000 1.129 541 Y CA -0.437 57.616 58.100 -0.077 0.000 1.251 541 Y CB 0.237 38.676 38.460 -0.035 0.000 1.176 541 Y HN 0.455 nan 8.280 nan 0.000 0.522 542 G N 0.017 108.839 108.800 0.037 0.000 3.075 542 G HA2 0.163 4.123 3.960 0.000 0.000 0.156 542 G HA3 0.163 4.123 3.960 0.000 0.000 0.156 542 G C 0.986 175.869 174.900 -0.029 0.000 1.403 542 G CA 0.341 45.434 45.100 -0.010 0.000 1.033 542 G HN 0.135 nan 8.290 nan 0.000 0.589 543 T N -2.849 111.683 114.554 -0.037 0.000 3.107 543 T HA 0.305 4.655 4.350 0.000 0.000 0.249 543 T C 1.233 175.928 174.700 -0.007 0.000 1.096 543 T CA 0.774 62.843 62.100 -0.051 0.000 1.012 543 T CB 0.536 69.358 68.868 -0.077 0.000 0.977 543 T HN 0.702 nan 8.240 nan 0.000 0.527 544 G N 0.849 109.674 108.800 0.042 0.000 4.757 544 G HA2 0.306 4.266 3.960 0.000 0.000 0.303 544 G HA3 0.306 4.266 3.960 0.000 0.000 0.303 544 G C 0.561 175.518 174.900 0.096 0.000 1.318 544 G CA -0.476 44.712 45.100 0.146 0.000 1.020 544 G HN 0.412 nan 8.290 nan 0.000 0.589 545 Q N -0.154 119.655 119.800 0.015 0.000 2.432 545 Q HA 0.031 4.371 4.340 0.000 0.000 0.205 545 Q C 1.780 177.789 176.000 0.016 0.000 0.945 545 Q CA 0.187 55.984 55.803 -0.009 0.000 0.924 545 Q CB 0.215 28.902 28.738 -0.086 0.000 1.016 545 Q HN 0.361 nan 8.270 nan 0.000 0.503 546 N N 0.267 118.956 118.700 -0.019 0.000 2.512 546 N HA -0.042 4.698 4.740 0.000 0.000 0.183 546 N C 0.979 176.446 175.510 -0.070 0.000 1.073 546 N CA 0.807 53.829 53.050 -0.046 0.000 0.911 546 N CB 0.320 38.757 38.487 -0.083 0.000 0.964 546 N HN 0.168 nan 8.380 nan 0.000 0.447 547 A N -0.353 122.413 122.820 -0.091 0.000 2.348 547 A HA 0.035 4.355 4.320 0.000 0.000 0.224 547 A C 0.355 177.958 177.584 0.031 0.000 1.227 547 A CA -0.423 51.542 52.037 -0.120 0.000 0.885 547 A CB -0.234 18.474 19.000 -0.486 0.000 0.933 547 A HN 0.268 nan 8.150 nan 0.000 0.506 548 Y N 0.585 120.845 120.300 -0.066 0.000 2.620 548 Y HA 0.408 4.958 4.550 0.000 0.000 0.330 548 Y C -0.483 175.343 175.900 -0.122 0.000 1.186 548 Y CA 0.188 58.240 58.100 -0.080 0.000 1.467 548 Y CB 0.194 38.602 38.460 -0.088 0.000 1.262 548 Y HN 0.141 nan 8.280 nan 0.000 0.550 549 L N 7.395 128.079 121.223 -0.898 0.000 2.415 549 L HA 0.402 4.742 4.340 0.000 0.000 0.268 549 L C 0.887 177.024 176.870 -1.221 0.000 0.984 549 L CA -0.444 53.822 54.840 -0.957 0.000 0.853 549 L CB 1.628 43.102 42.059 -0.976 0.000 1.215 549 L HN 0.872 nan 8.230 nan 0.000 0.419 550 A N 4.629 126.892 122.820 -0.929 0.000 1.948 550 A HA -0.161 4.159 4.320 0.000 0.000 0.220 550 A C 1.606 179.051 177.584 -0.232 0.000 1.177 550 A CA 1.837 53.592 52.037 -0.469 0.000 0.636 550 A CB -0.395 18.619 19.000 0.023 0.000 0.815 550 A HN 0.936 nan 8.150 nan 0.000 0.449 551 W N -2.457 118.749 121.300 -0.156 0.000 3.290 551 W HA 0.512 5.172 4.660 -0.000 0.000 0.287 551 W C -0.175 176.299 176.519 -0.074 0.000 1.288 551 W CA -0.539 56.757 57.345 -0.082 0.000 1.725 551 W CB -0.578 28.846 29.460 -0.059 0.000 1.103 551 W HN 0.208 nan 8.180 nan 0.000 0.670 552 L N 3.962 124.837 121.223 -0.580 0.000 2.294 552 L HA 0.518 4.858 4.340 0.000 0.000 0.283 552 L C -2.652 174.084 176.870 -0.224 0.000 1.015 552 L CA -2.453 52.111 54.840 -0.461 0.000 0.831 552 L CB 1.111 42.646 42.059 -0.874 0.000 1.217 552 L HN -0.352 nan 8.230 nan 0.000 0.420 553 P HA 0.249 nan 4.420 nan 0.000 0.269 553 P C -1.665 175.720 177.300 0.141 0.000 1.252 553 P CA -0.020 63.114 63.100 0.057 0.000 0.780 553 P CB 0.287 32.023 31.700 0.060 0.000 0.829 554 Q N 2.269 122.172 119.800 0.172 0.000 2.352 554 Q HA 0.802 5.142 4.340 0.000 0.000 0.270 554 Q C -1.799 174.208 176.000 0.013 0.000 1.006 554 Q CA -1.193 54.719 55.803 0.181 0.000 0.880 554 Q CB 1.634 30.450 28.738 0.131 0.000 1.392 554 Q HN 0.288 nan 8.270 nan 0.000 0.401 555 A N 1.123 123.776 122.820 -0.278 0.000 2.313 555 A HA 1.073 5.393 4.320 0.000 0.000 0.323 555 A C -0.078 177.214 177.584 -0.486 0.000 1.133 555 A CA -0.267 51.501 52.037 -0.448 0.000 0.847 555 A CB 1.714 20.335 19.000 -0.631 0.000 1.308 555 A HN 1.242 nan 8.150 nan 0.000 0.475 556 G N -0.419 108.195 108.800 -0.310 0.000 2.387 556 G HA2 0.504 4.464 3.960 0.000 0.000 0.294 556 G HA3 0.504 4.464 3.960 0.000 0.000 0.294 556 G C -1.907 172.794 174.900 -0.331 0.000 1.509 556 G CA -0.662 44.233 45.100 -0.342 0.000 0.806 556 G HN 0.784 nan 8.290 nan 0.000 0.546 557 K N 0.470 120.610 120.400 -0.434 0.000 2.397 557 K HA 0.741 5.061 4.320 0.000 0.000 0.253 557 K C 0.588 176.923 176.600 -0.441 0.000 0.932 557 K CA -0.287 55.847 56.287 -0.256 0.000 0.795 557 K CB 1.358 33.909 32.500 0.086 0.000 1.159 557 K HN 0.881 nan 8.250 nan 0.000 0.424 558 T N -0.226 114.194 114.554 -0.222 0.000 2.816 558 T HA 0.766 5.116 4.350 0.000 0.000 0.282 558 T C 0.364 175.058 174.700 -0.009 0.000 0.993 558 T CA -0.607 61.449 62.100 -0.072 0.000 0.994 558 T CB 1.346 70.240 68.868 0.044 0.000 1.025 558 T HN 0.593 nan 8.240 nan 0.000 0.529 559 G N -0.249 108.560 108.800 0.016 0.000 2.760 559 G HA2 0.534 4.494 3.960 0.000 0.000 0.296 559 G HA3 0.534 4.494 3.960 0.000 0.000 0.296 559 G C -1.143 173.754 174.900 -0.006 0.000 1.427 559 G CA -0.797 44.320 45.100 0.029 0.000 1.109 559 G HN 0.790 nan 8.290 nan 0.000 0.553 560 T N 1.419 115.978 114.554 0.008 0.000 3.008 560 T HA 0.520 4.870 4.350 0.000 0.000 0.328 560 T C 0.480 175.172 174.700 -0.014 0.000 1.020 560 T CA -0.446 61.648 62.100 -0.010 0.000 1.043 560 T CB 0.932 69.822 68.868 0.037 0.000 1.010 560 T HN 0.987 nan 8.240 nan 0.000 0.466 561 S N 3.444 119.115 115.700 -0.048 0.000 2.600 561 S HA 0.586 5.056 4.470 0.000 0.000 0.265 561 S C 0.173 174.694 174.600 -0.132 0.000 1.325 561 S CA -0.698 57.470 58.200 -0.053 0.000 1.002 561 S CB 0.562 63.730 63.200 -0.053 0.000 0.921 561 S HN 0.731 nan 8.310 nan 0.000 0.554 562 N N -0.999 117.633 118.700 -0.115 0.000 2.545 562 N HA 0.402 5.142 4.740 0.000 0.000 0.289 562 N C -1.699 173.696 175.510 -0.191 0.000 1.279 562 N CA -0.949 52.006 53.050 -0.157 0.000 0.824 562 N CB -0.148 38.325 38.487 -0.022 0.000 1.395 562 N HN 0.677 nan 8.380 nan 0.000 0.526 563 Y N -0.577 119.729 120.300 0.010 0.000 2.301 563 Y HA 0.266 4.816 4.550 -0.000 0.000 0.328 563 Y C 1.689 177.613 175.900 0.039 0.000 1.242 563 Y CA -0.376 57.741 58.100 0.027 0.000 1.323 563 Y CB 0.830 39.303 38.460 0.021 0.000 1.266 563 Y HN 0.656 nan 8.280 nan 0.000 0.527 564 T N -2.474 112.213 114.554 0.222 0.000 2.698 564 T HA 0.011 4.361 4.350 0.000 0.000 0.295 564 T C 0.792 175.569 174.700 0.129 0.000 1.007 564 T CA -0.314 61.871 62.100 0.142 0.000 0.980 564 T CB 0.544 69.480 68.868 0.113 0.000 1.036 564 T HN 0.645 nan 8.240 nan 0.000 0.526 565 D N -0.343 120.112 120.400 0.092 0.000 2.097 565 D HA -0.112 4.528 4.640 0.000 0.000 0.195 565 D C 2.016 178.349 176.300 0.055 0.000 0.989 565 D CA 1.121 55.163 54.000 0.069 0.000 0.827 565 D CB -0.172 40.662 40.800 0.057 0.000 0.966 565 D HN 0.720 nan 8.370 nan 0.000 0.456 566 E N 0.593 120.831 120.200 0.063 0.000 2.072 566 E HA -0.179 4.171 4.350 0.000 0.000 0.191 566 E C 1.809 178.447 176.600 0.064 0.000 0.985 566 E CA 0.909 57.340 56.400 0.052 0.000 0.801 566 E CB 0.030 29.773 29.700 0.072 0.000 0.750 566 E HN 0.421 nan 8.360 nan 0.000 0.452 567 E N 0.171 120.448 120.200 0.128 0.000 2.110 567 E HA -0.159 4.191 4.350 0.000 0.000 0.193 567 E C 2.263 178.860 176.600 -0.005 0.000 0.988 567 E CA 0.980 57.467 56.400 0.145 0.000 0.804 567 E CB -0.067 29.747 29.700 0.190 0.000 0.745 567 E HN 0.310 nan 8.360 nan 0.000 0.458 568 I N 1.024 121.598 120.570 0.006 0.000 2.286 568 I HA -0.229 3.941 4.170 0.000 0.000 0.245 568 I C 2.282 178.365 176.117 -0.056 0.000 1.104 568 I CA 1.126 62.405 61.300 -0.035 0.000 1.397 568 I CB -0.046 37.963 38.000 0.015 0.000 1.072 568 I HN 0.079 nan 8.210 nan 0.000 0.417 569 E N 0.546 120.718 120.200 -0.047 0.000 2.046 569 E HA -0.173 4.177 4.350 0.000 0.000 0.190 569 E C 1.653 178.180 176.600 -0.122 0.000 0.982 569 E CA 1.452 57.812 56.400 -0.067 0.000 0.800 569 E CB -0.065 29.605 29.700 -0.050 0.000 0.756 569 E HN 0.566 nan 8.360 nan 0.000 0.449 570 N N -1.144 117.437 118.700 -0.198 0.000 2.432 570 N HA 0.008 4.748 4.740 0.000 0.000 0.174 570 N C 1.462 176.673 175.510 -0.498 0.000 1.037 570 N CA 0.450 53.267 53.050 -0.388 0.000 0.892 570 N CB 0.390 38.540 38.487 -0.562 0.000 1.049 570 N HN 0.114 nan 8.380 nan 0.000 0.442 571 H N -0.684 118.330 119.070 -0.095 0.000 2.657 571 H HA 0.286 4.842 4.556 0.000 0.000 0.262 571 H C -0.156 175.064 175.328 -0.182 0.000 0.965 571 H CA 0.044 56.017 56.048 -0.125 0.000 1.184 571 H CB 0.899 30.585 29.762 -0.125 0.000 1.443 571 H HN 0.018 nan 8.280 nan 0.000 0.462 572 I N 3.530 124.016 120.570 -0.140 0.000 2.291 572 I HA 0.054 4.224 4.170 0.000 0.000 0.292 572 I C 0.010 176.054 176.117 -0.123 0.000 1.064 572 I CA -0.198 60.975 61.300 -0.212 0.000 1.269 572 I CB 0.688 38.439 38.000 -0.416 0.000 1.418 572 I HN -0.218 nan 8.210 nan 0.000 0.485 573 K N 5.140 125.486 120.400 -0.090 0.000 2.290 573 K HA 0.518 4.838 4.320 0.000 0.000 0.250 573 K C -0.202 176.371 176.600 -0.045 0.000 1.092 573 K CA -0.230 56.020 56.287 -0.061 0.000 1.006 573 K CB 0.997 33.467 32.500 -0.050 0.000 1.549 573 K HN 0.578 nan 8.250 nan 0.000 0.436 574 T N -0.976 113.556 114.554 -0.037 0.000 2.831 574 T HA 0.097 4.447 4.350 0.000 0.000 0.333 574 T C -0.001 174.700 174.700 0.000 0.000 1.684 574 T CA -0.404 61.687 62.100 -0.015 0.000 1.049 574 T CB 0.882 69.745 68.868 -0.009 0.000 1.518 574 T HN 0.321 nan 8.240 nan 0.000 0.491 575 S N 1.562 117.273 115.700 0.018 0.000 2.539 575 S HA 0.304 4.774 4.470 0.000 0.000 0.221 575 S C 0.553 175.195 174.600 0.070 0.000 0.987 575 S CA -0.425 57.797 58.200 0.037 0.000 0.929 575 S CB -0.027 63.192 63.200 0.033 0.000 0.832 575 S HN 0.685 nan 8.310 nan 0.000 0.492 576 Q N 0.869 120.710 119.800 0.069 0.000 2.394 576 Q HA 0.289 4.629 4.340 0.000 0.000 0.248 576 Q C -0.957 175.133 176.000 0.151 0.000 0.992 576 Q CA -0.460 55.410 55.803 0.112 0.000 0.888 576 Q CB 0.575 29.366 28.738 0.088 0.000 1.257 576 Q HN 0.498 nan 8.270 nan 0.000 0.462 577 F N 3.388 123.375 119.950 0.062 0.000 2.506 577 F HA 0.137 4.664 4.527 0.000 0.000 0.369 577 F C -0.244 175.596 175.800 0.068 0.000 1.114 577 F CA -0.266 57.778 58.000 0.073 0.000 1.121 577 F CB 0.131 39.167 39.000 0.060 0.000 1.104 577 F HN 0.185 nan 8.300 nan 0.000 0.564 578 V N 3.220 122.992 119.914 -0.238 0.000 2.823 578 V HA 0.988 5.108 4.120 0.000 0.000 0.312 578 V C -0.767 175.238 176.094 -0.150 0.000 1.072 578 V CA -0.680 61.575 62.300 -0.074 0.000 0.937 578 V CB 1.155 33.020 31.823 0.070 0.000 1.013 578 V HN 1.004 nan 8.190 nan 0.000 0.430 579 A N 4.117 126.909 122.820 -0.047 0.000 2.486 579 A HA 0.950 5.270 4.320 0.000 0.000 0.300 579 A C -2.361 175.134 177.584 -0.149 0.000 1.048 579 A CA -1.526 50.414 52.037 -0.162 0.000 0.696 579 A CB 2.059 20.962 19.000 -0.161 0.000 1.278 579 A HN 0.620 nan 8.150 nan 0.000 0.405 580 P HA 0.048 nan 4.420 nan 0.000 0.222 580 P C -0.416 176.835 177.300 -0.082 0.000 1.153 580 P CA 1.171 64.112 63.100 -0.264 0.000 0.798 580 P CB 0.197 31.572 31.700 -0.542 0.000 0.796 581 D N -0.137 120.186 120.400 -0.128 0.000 2.936 581 D HA 0.270 4.910 4.640 0.000 0.000 0.238 581 D C -0.872 175.317 176.300 -0.184 0.000 1.248 581 D CA -0.172 53.755 54.000 -0.122 0.000 0.903 581 D CB 2.451 43.282 40.800 0.052 0.000 1.544 581 D HN -0.123 nan 8.370 nan 0.000 0.543 582 E N 1.987 122.017 120.200 -0.283 0.000 2.171 582 E HA 0.574 4.924 4.350 0.000 0.000 0.271 582 E C -1.571 174.864 176.600 -0.275 0.000 0.916 582 E CA -0.469 55.803 56.400 -0.212 0.000 0.774 582 E CB 1.223 30.826 29.700 -0.163 0.000 1.128 582 E HN 0.334 nan 8.360 nan 0.000 0.403 583 L N 3.828 124.944 121.223 -0.178 0.000 2.371 583 L HA 0.673 5.013 4.340 0.000 0.000 0.262 583 L C -1.047 175.847 176.870 0.040 0.000 1.006 583 L CA -0.979 53.742 54.840 -0.198 0.000 0.818 583 L CB 1.646 43.480 42.059 -0.375 0.000 1.354 583 L HN 0.540 nan 8.230 nan 0.000 0.415 584 F N 1.342 121.263 119.950 -0.048 0.000 2.574 584 F HA 0.802 5.329 4.527 -0.000 0.000 0.313 584 F C -0.918 174.886 175.800 0.006 0.000 1.130 584 F CA -0.507 57.465 58.000 -0.047 0.000 0.936 584 F CB 1.838 40.772 39.000 -0.109 0.000 1.219 584 F HN 0.476 nan 8.300 nan 0.000 0.445 585 A N 4.114 126.572 122.820 -0.604 0.000 2.340 585 A HA 0.806 5.126 4.320 0.000 0.000 0.297 585 A C -0.623 176.594 177.584 -0.613 0.000 1.195 585 A CA -0.090 51.640 52.037 -0.512 0.000 0.769 585 A CB 0.617 19.065 19.000 -0.920 0.000 1.163 585 A HN 1.110 nan 8.150 nan 0.000 0.472 586 G N 0.700 109.388 108.800 -0.187 0.000 2.605 586 G HA2 0.761 4.721 3.960 0.000 0.000 0.296 586 G HA3 0.761 4.721 3.960 0.000 0.000 0.296 586 G C -1.171 174.049 174.900 0.533 0.000 1.304 586 G CA -0.654 44.448 45.100 0.002 0.000 0.941 586 G HN 1.380 nan 8.290 nan 0.000 0.475 587 Y N -1.652 118.931 120.300 0.472 0.000 2.552 587 Y HA 0.778 5.328 4.550 0.000 0.000 0.337 587 Y C 0.109 176.313 175.900 0.506 0.000 1.094 587 Y CA -0.921 57.473 58.100 0.490 0.000 1.028 587 Y CB 1.092 39.830 38.460 0.464 0.000 1.321 587 Y HN 0.827 nan 8.280 nan 0.000 0.456 588 T N -1.467 113.429 114.554 0.570 0.000 2.864 588 T HA 0.383 4.733 4.350 0.000 0.000 0.276 588 T C 0.749 175.679 174.700 0.384 0.000 1.006 588 T CA -0.516 61.831 62.100 0.411 0.000 0.970 588 T CB 1.522 70.508 68.868 0.196 0.000 1.420 588 T HN 0.803 nan 8.240 nan 0.000 0.601 589 R N 0.211 120.656 120.500 -0.091 0.000 2.189 589 R HA 0.129 4.469 4.340 0.000 0.000 0.223 589 R C 1.563 177.798 176.300 -0.108 0.000 1.092 589 R CA 1.321 57.244 56.100 -0.294 0.000 0.989 589 R CB -0.187 29.754 30.300 -0.598 0.000 0.876 589 R HN 0.392 nan 8.270 nan 0.000 0.457 590 K N -1.750 118.569 120.400 -0.134 0.000 2.387 590 K HA 0.180 4.500 4.320 0.000 0.000 0.197 590 K C -0.415 175.920 176.600 -0.442 0.000 1.127 590 K CA 0.614 56.683 56.287 -0.363 0.000 0.950 590 K CB 0.546 32.686 32.500 -0.600 0.000 1.017 590 K HN 0.077 nan 8.250 nan 0.000 0.519 591 Y N -0.460 119.925 120.300 0.142 0.000 2.477 591 Y HA 0.398 4.948 4.550 -0.000 0.000 0.347 591 Y C -0.144 175.919 175.900 0.272 0.000 0.981 591 Y CA -1.040 57.157 58.100 0.161 0.000 1.033 591 Y CB 2.386 40.915 38.460 0.116 0.000 1.245 591 Y HN -0.288 nan 8.280 nan 0.000 0.455 592 S N 4.421 120.387 115.700 0.443 0.000 2.473 592 S HA 0.709 5.179 4.470 0.000 0.000 0.307 592 S C -1.026 173.807 174.600 0.387 0.000 1.094 592 S CA -0.576 57.895 58.200 0.452 0.000 1.070 592 S CB 0.670 64.091 63.200 0.368 0.000 1.019 592 S HN 0.731 nan 8.310 nan 0.000 0.480 593 M N 4.536 124.412 119.600 0.460 0.000 2.393 593 M HA 0.703 5.183 4.480 0.000 0.000 0.299 593 M C -1.581 174.969 176.300 0.417 0.000 1.103 593 M CA -0.571 54.986 55.300 0.428 0.000 0.910 593 M CB 1.875 34.751 32.600 0.459 0.000 1.659 593 M HN 0.749 nan 8.290 nan 0.000 0.445 594 A N 4.469 127.497 122.820 0.347 0.000 2.335 594 A HA 0.726 5.046 4.320 0.000 0.000 0.304 594 A C -1.512 176.405 177.584 0.556 0.000 1.118 594 A CA -0.572 51.685 52.037 0.367 0.000 0.757 594 A CB 1.196 20.284 19.000 0.147 0.000 1.188 594 A HN 0.582 nan 8.150 nan 0.000 0.460 595 V N 2.290 122.546 119.914 0.570 0.000 2.448 595 V HA 0.471 4.591 4.120 0.000 0.000 0.295 595 V C -0.601 175.644 176.094 0.252 0.000 1.025 595 V CA -0.481 62.079 62.300 0.433 0.000 0.859 595 V CB 1.247 33.265 31.823 0.326 0.000 0.988 595 V HN 0.941 nan 8.190 nan 0.000 0.431 596 W N 5.288 126.598 121.300 0.016 0.000 2.551 596 W HA 0.741 5.401 4.660 0.000 0.000 0.330 596 W C 0.006 176.424 176.519 -0.168 0.000 1.063 596 W CA -0.230 56.945 57.345 -0.284 0.000 1.222 596 W CB 1.803 31.104 29.460 -0.265 0.000 1.349 596 W HN 0.685 nan 8.180 nan 0.000 0.536 597 T N 2.837 116.620 114.554 -1.286 0.000 2.909 597 T HA 0.908 5.258 4.350 0.000 0.000 0.299 597 T C -0.339 173.362 174.700 -1.665 0.000 1.073 597 T CA -0.228 61.063 62.100 -1.349 0.000 0.999 597 T CB 1.502 69.981 68.868 -0.648 0.000 1.098 597 T HN 1.330 nan 8.240 nan 0.000 0.477 598 G N 0.505 108.452 108.800 -1.422 0.000 2.315 598 G HA2 0.453 4.413 3.960 0.000 0.000 0.294 598 G HA3 0.453 4.413 3.960 0.000 0.000 0.294 598 G C -2.236 172.339 174.900 -0.541 0.000 1.300 598 G CA -1.007 43.653 45.100 -0.734 0.000 0.843 598 G HN 0.703 nan 8.290 nan 0.000 0.527 599 Y N 0.336 120.619 120.300 -0.029 0.000 2.403 599 Y HA 0.513 5.063 4.550 -0.000 0.000 0.323 599 Y C 1.988 177.996 175.900 0.179 0.000 1.226 599 Y CA 0.316 58.449 58.100 0.056 0.000 1.235 599 Y CB 2.036 40.520 38.460 0.039 0.000 1.248 599 Y HN 0.468 nan 8.280 nan 0.000 0.489 600 S N 0.523 116.408 115.700 0.309 0.000 2.353 600 S HA -0.221 4.249 4.470 0.000 0.000 0.222 600 S C 0.642 175.362 174.600 0.201 0.000 1.035 600 S CA 1.382 59.727 58.200 0.241 0.000 1.025 600 S CB -0.438 62.866 63.200 0.174 0.000 0.902 600 S HN 0.665 nan 8.310 nan 0.000 0.440 601 N N 1.633 120.441 118.700 0.180 0.000 2.411 601 N HA 0.068 4.808 4.740 0.000 0.000 0.259 601 N C 0.845 176.457 175.510 0.170 0.000 1.103 601 N CA -0.446 52.683 53.050 0.131 0.000 0.954 601 N CB 0.593 39.124 38.487 0.074 0.000 1.085 601 N HN 0.305 nan 8.380 nan 0.000 0.485 602 R N 3.258 123.858 120.500 0.166 0.000 2.241 602 R HA -0.024 4.316 4.340 0.000 0.000 0.224 602 R C 0.787 177.261 176.300 0.290 0.000 1.101 602 R CA 1.035 57.265 56.100 0.217 0.000 0.995 602 R CB -0.360 30.045 30.300 0.175 0.000 0.870 602 R HN 0.502 nan 8.270 nan 0.000 0.463 603 L N 1.302 122.622 121.223 0.163 0.000 2.599 603 L HA 0.099 4.439 4.340 0.000 0.000 0.230 603 L C 0.041 176.923 176.870 0.019 0.000 1.141 603 L CA 0.157 55.041 54.840 0.072 0.000 0.877 603 L CB 0.058 42.070 42.059 -0.078 0.000 1.009 603 L HN 0.080 nan 8.230 nan 0.000 0.447 604 T N 2.618 117.201 114.554 0.049 0.000 2.762 604 T HA 0.281 4.631 4.350 0.000 0.000 0.303 604 T C -2.260 172.452 174.700 0.020 0.000 0.977 604 T CA -1.217 60.821 62.100 -0.103 0.000 0.961 604 T CB 1.049 69.722 68.868 -0.325 0.000 0.944 604 T HN -0.045 nan 8.240 nan 0.000 0.481 605 P HA 0.330 nan 4.420 nan 0.000 0.276 605 P C -0.612 176.802 177.300 0.190 0.000 1.244 605 P CA -0.668 62.553 63.100 0.202 0.000 0.801 605 P CB 0.991 32.778 31.700 0.145 0.000 1.006 606 L N 1.455 122.806 121.223 0.214 0.000 2.312 606 L HA 0.474 4.814 4.340 0.000 0.000 0.281 606 L C 0.392 177.341 176.870 0.131 0.000 1.070 606 L CA -0.557 54.399 54.840 0.194 0.000 0.805 606 L CB 1.325 43.431 42.059 0.078 0.000 1.174 606 L HN 0.229 nan 8.230 nan 0.000 0.434 607 V N -0.178 119.810 119.914 0.124 0.000 3.007 607 V HA 0.907 5.027 4.120 0.000 0.000 0.311 607 V C 0.530 176.676 176.094 0.086 0.000 1.120 607 V CA -0.051 62.313 62.300 0.108 0.000 0.980 607 V CB 0.906 32.779 31.823 0.083 0.000 1.033 607 V HN 0.918 nan 8.190 nan 0.000 0.429 608 G N 2.829 111.681 108.800 0.088 0.000 2.774 608 G HA2 -0.392 3.568 3.960 0.000 0.000 0.342 608 G HA3 -0.392 3.568 3.960 0.000 0.000 0.342 608 G C 0.763 175.675 174.900 0.019 0.000 1.185 608 G CA 1.277 46.406 45.100 0.048 0.000 0.956 608 G HN 0.965 nan 8.290 nan 0.000 0.561 609 N N 2.156 120.860 118.700 0.007 0.000 2.416 609 N HA 0.039 4.779 4.740 0.000 0.000 0.177 609 N C 2.262 177.754 175.510 -0.030 0.000 1.036 609 N CA 1.580 54.618 53.050 -0.021 0.000 0.901 609 N CB -0.717 37.753 38.487 -0.028 0.000 0.976 609 N HN 0.692 nan 8.380 nan 0.000 0.444 610 G N 1.408 110.210 108.800 0.003 0.000 2.442 610 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 610 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 610 G C 1.539 176.413 174.900 -0.043 0.000 1.141 610 G CA 0.394 45.491 45.100 -0.005 0.000 0.763 610 G HN 0.260 nan 8.290 nan 0.000 0.554 611 L N 1.133 122.348 121.223 -0.013 0.000 2.275 611 L HA -0.009 4.331 4.340 0.000 0.000 0.215 611 L C 2.868 179.705 176.870 -0.055 0.000 1.119 611 L CA 1.458 56.288 54.840 -0.018 0.000 0.790 611 L CB -0.283 41.806 42.059 0.049 0.000 0.919 611 L HN 0.380 nan 8.230 nan 0.000 0.443 612 T N -5.244 109.268 114.554 -0.071 0.000 3.107 612 T HA 0.079 4.429 4.350 0.000 0.000 0.249 612 T C 1.685 176.310 174.700 -0.124 0.000 1.096 612 T CA -0.023 62.022 62.100 -0.091 0.000 1.012 612 T CB 0.008 68.823 68.868 -0.087 0.000 0.977 612 T HN -0.010 nan 8.240 nan 0.000 0.527 613 V N 2.173 122.003 119.914 -0.139 0.000 2.255 613 V HA -0.155 3.965 4.120 0.000 0.000 0.247 613 V C 3.199 179.205 176.094 -0.148 0.000 1.051 613 V CA 2.001 64.195 62.300 -0.175 0.000 1.018 613 V CB -1.446 30.284 31.823 -0.156 0.000 0.641 613 V HN 0.657 nan 8.190 nan 0.000 0.445 614 A N 0.076 122.817 122.820 -0.133 0.000 1.873 614 A HA -0.251 4.069 4.320 0.000 0.000 0.218 614 A C 2.425 179.955 177.584 -0.090 0.000 1.193 614 A CA 2.700 54.688 52.037 -0.082 0.000 0.629 614 A CB -1.022 17.940 19.000 -0.064 0.000 0.826 614 A HN 0.639 nan 8.150 nan 0.000 0.447 615 A N -0.765 121.940 122.820 -0.192 0.000 1.933 615 A HA -0.157 4.163 4.320 0.000 0.000 0.218 615 A C 2.133 179.539 177.584 -0.298 0.000 1.175 615 A CA 1.857 53.600 52.037 -0.489 0.000 0.628 615 A CB -0.386 18.379 19.000 -0.392 0.000 0.814 615 A HN 0.573 nan 8.150 nan 0.000 0.444 616 K N -0.562 119.735 120.400 -0.172 0.000 2.116 616 K HA 0.012 4.332 4.320 0.000 0.000 0.203 616 K C 1.877 178.438 176.600 -0.066 0.000 1.052 616 K CA 1.075 57.293 56.287 -0.115 0.000 0.952 616 K CB -0.241 32.179 32.500 -0.133 0.000 0.729 616 K HN 0.299 nan 8.250 nan 0.000 0.446 617 V N 0.915 120.798 119.914 -0.051 0.000 2.255 617 V HA -0.301 3.819 4.120 0.000 0.000 0.247 617 V C 2.076 178.205 176.094 0.058 0.000 1.051 617 V CA 1.880 64.196 62.300 0.027 0.000 1.018 617 V CB -0.590 31.268 31.823 0.059 0.000 0.641 617 V HN 0.295 nan 8.190 nan 0.000 0.445 618 Y N 1.219 121.477 120.300 -0.070 0.000 2.128 618 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 618 Y C 2.856 178.710 175.900 -0.076 0.000 1.154 618 Y CA 2.470 60.536 58.100 -0.058 0.000 1.149 618 Y CB -0.301 38.052 38.460 -0.178 0.000 0.976 618 Y HN 0.046 nan 8.280 nan 0.000 0.505 619 R N 0.396 120.875 120.500 -0.035 0.000 2.080 619 R HA -0.188 4.152 4.340 0.000 0.000 0.236 619 R C 2.405 178.655 176.300 -0.083 0.000 1.137 619 R CA 2.287 58.342 56.100 -0.075 0.000 0.943 619 R CB -0.758 29.521 30.300 -0.035 0.000 0.846 619 R HN 0.569 nan 8.270 nan 0.000 0.431 620 S N 0.111 115.801 115.700 -0.016 0.000 2.406 620 S HA -0.160 4.310 4.470 0.000 0.000 0.228 620 S C 1.940 176.560 174.600 0.034 0.000 1.020 620 S CA 1.115 59.350 58.200 0.059 0.000 0.965 620 S CB -0.285 62.985 63.200 0.117 0.000 0.798 620 S HN 0.298 nan 8.310 nan 0.000 0.488 621 M N 1.102 120.678 119.600 -0.039 0.000 2.132 621 M HA 0.280 4.760 4.480 0.000 0.000 0.263 621 M C 2.094 178.365 176.300 -0.048 0.000 1.065 621 M CA 1.431 56.715 55.300 -0.027 0.000 1.122 621 M CB -0.774 31.802 32.600 -0.039 0.000 1.365 621 M HN 0.351 nan 8.290 nan 0.000 0.411 622 M N -0.709 118.761 119.600 -0.218 0.000 2.394 622 M HA -0.066 4.414 4.480 0.000 0.000 0.264 622 M C 1.592 177.866 176.300 -0.042 0.000 1.073 622 M CA 1.430 56.590 55.300 -0.233 0.000 1.111 622 M CB -0.414 31.845 32.600 -0.569 0.000 1.401 622 M HN 0.286 nan 8.290 nan 0.000 0.448 623 T N -1.292 113.287 114.554 0.042 0.000 2.857 623 T HA -0.138 4.212 4.350 0.000 0.000 0.266 623 T C 1.464 176.281 174.700 0.195 0.000 1.048 623 T CA 1.292 63.532 62.100 0.233 0.000 1.139 623 T CB -0.480 68.551 68.868 0.270 0.000 0.874 623 T HN 0.493 nan 8.240 nan 0.000 0.455 624 Y N 1.767 122.050 120.300 -0.027 0.000 2.224 624 Y HA 0.029 4.579 4.550 -0.000 0.000 0.289 624 Y C 1.755 177.578 175.900 -0.130 0.000 1.146 624 Y CA 1.139 59.138 58.100 -0.168 0.000 1.182 624 Y CB -0.399 37.808 38.460 -0.422 0.000 0.983 624 Y HN 0.114 nan 8.280 nan 0.000 0.524 625 L N -0.860 120.304 121.223 -0.099 0.000 2.492 625 L HA -0.023 4.317 4.340 0.000 0.000 0.223 625 L C 1.683 178.564 176.870 0.018 0.000 1.132 625 L CA 0.893 55.639 54.840 -0.157 0.000 0.850 625 L CB -0.165 41.783 42.059 -0.186 0.000 0.966 625 L HN 0.139 nan 8.230 nan 0.000 0.454 626 S N -2.400 113.346 115.700 0.077 0.000 2.619 626 S HA 0.094 4.564 4.470 0.000 0.000 0.238 626 S C 0.567 175.285 174.600 0.196 0.000 1.068 626 S CA -0.375 57.938 58.200 0.187 0.000 0.926 626 S CB 0.581 63.929 63.200 0.248 0.000 0.864 626 S HN 0.252 nan 8.310 nan 0.000 0.493 627 E N 0.988 121.261 120.200 0.121 0.000 2.376 627 E HA 0.350 4.700 4.350 0.000 0.000 0.266 627 E C 0.979 177.501 176.600 -0.129 0.000 1.009 627 E CA 0.718 57.048 56.400 -0.117 0.000 0.902 627 E CB 0.571 30.163 29.700 -0.181 0.000 0.972 627 E HN 0.437 nan 8.360 nan 0.000 0.439 628 G N 2.949 111.662 108.800 -0.145 0.000 2.604 628 G HA2 -0.310 3.650 3.960 0.000 0.000 0.205 628 G HA3 -0.310 3.650 3.960 0.000 0.000 0.205 628 G C 0.442 175.298 174.900 -0.074 0.000 1.186 628 G CA 0.063 45.095 45.100 -0.113 0.000 0.753 628 G HN 0.720 nan 8.290 nan 0.000 0.526 629 S N 1.011 116.684 115.700 -0.045 0.000 2.608 629 S HA 0.534 5.004 4.470 0.000 0.000 0.261 629 S C 0.008 174.604 174.600 -0.007 0.000 1.314 629 S CA 0.125 58.312 58.200 -0.023 0.000 0.992 629 S CB 1.140 64.337 63.200 -0.006 0.000 0.935 629 S HN 0.453 nan 8.310 nan 0.000 0.564 630 N N 2.495 121.189 118.700 -0.010 0.000 2.546 630 N HA 0.351 5.091 4.740 0.000 0.000 0.238 630 N C -2.823 172.688 175.510 0.001 0.000 0.984 630 N CA -1.118 51.932 53.050 0.001 0.000 0.935 630 N CB 1.077 39.556 38.487 -0.012 0.000 1.122 630 N HN 0.507 nan 8.380 nan 0.000 0.510 631 P HA 0.151 nan 4.420 nan 0.000 0.274 631 P C -0.227 177.049 177.300 -0.041 0.000 1.291 631 P CA 0.030 63.132 63.100 0.004 0.000 0.815 631 P CB 0.517 32.261 31.700 0.072 0.000 0.897 632 E N 1.808 121.949 120.200 -0.098 0.000 2.383 632 E HA 0.075 4.425 4.350 0.000 0.000 0.264 632 E C 0.142 176.621 176.600 -0.202 0.000 1.050 632 E CA -0.215 56.113 56.400 -0.119 0.000 0.896 632 E CB 0.762 30.383 29.700 -0.132 0.000 0.982 632 E HN 0.463 nan 8.360 nan 0.000 0.424 633 D N 0.899 121.230 120.400 -0.116 0.000 2.451 633 D HA 0.133 4.773 4.640 0.000 0.000 0.259 633 D C -0.508 175.738 176.300 -0.089 0.000 1.201 633 D CA -0.373 53.586 54.000 -0.069 0.000 1.028 633 D CB 0.622 41.485 40.800 0.105 0.000 1.095 633 D HN 0.337 nan 8.370 nan 0.000 0.539 634 W N 0.732 122.131 121.300 0.164 0.000 2.283 634 W HA 0.210 4.870 4.660 -0.000 0.000 0.341 634 W C 0.223 176.881 176.519 0.231 0.000 1.206 634 W CA -0.509 56.971 57.345 0.226 0.000 1.294 634 W CB 0.600 30.258 29.460 0.330 0.000 1.154 634 W HN 0.181 nan 8.180 nan 0.000 0.613 635 N N 2.041 120.971 118.700 0.384 0.000 2.408 635 N HA 0.215 4.955 4.740 0.000 0.000 0.280 635 N C -0.572 174.884 175.510 -0.090 0.000 1.002 635 N CA -0.631 52.514 53.050 0.157 0.000 0.907 635 N CB 1.873 40.413 38.487 0.088 0.000 1.161 635 N HN 0.347 nan 8.380 nan 0.000 0.488 636 I N 4.362 124.758 120.570 -0.290 0.000 2.769 636 I HA -0.000 4.170 4.170 0.000 0.000 0.285 636 I C -1.685 174.222 176.117 -0.349 0.000 1.173 636 I CA -0.772 60.118 61.300 -0.683 0.000 1.389 636 I CB 0.335 38.136 38.000 -0.332 0.000 1.404 636 I HN 0.342 nan 8.210 nan 0.000 0.544 637 P HA 0.200 nan 4.420 nan 0.000 0.274 637 P C -0.527 176.735 177.300 -0.063 0.000 1.246 637 P CA -0.226 62.801 63.100 -0.122 0.000 0.795 637 P CB 0.350 32.011 31.700 -0.064 0.000 1.006 638 E N -0.285 119.906 120.200 -0.014 0.000 2.465 638 E HA 0.343 4.693 4.350 0.000 0.000 0.260 638 E C 1.205 177.820 176.600 0.026 0.000 0.980 638 E CA 0.236 56.642 56.400 0.011 0.000 0.927 638 E CB -1.289 28.422 29.700 0.019 0.000 0.934 638 E HN 0.926 nan 8.360 nan 0.000 0.459 639 G N 0.995 109.823 108.800 0.048 0.000 2.130 639 G HA2 -0.120 3.840 3.960 0.000 0.000 0.216 639 G HA3 -0.120 3.840 3.960 0.000 0.000 0.216 639 G C 0.074 175.033 174.900 0.099 0.000 0.999 639 G CA 0.165 45.309 45.100 0.074 0.000 0.686 639 G HN 0.919 nan 8.290 nan 0.000 0.515 640 L N -0.448 120.835 121.223 0.100 0.000 2.445 640 L HA 0.711 5.051 4.340 0.000 0.000 0.262 640 L C -0.299 176.687 176.870 0.192 0.000 0.974 640 L CA -1.541 53.370 54.840 0.118 0.000 0.822 640 L CB 2.221 44.301 42.059 0.036 0.000 1.339 640 L HN 0.350 nan 8.230 nan 0.000 0.409 641 Y N 0.384 120.764 120.300 0.133 0.000 2.512 641 Y HA 0.799 5.349 4.550 -0.000 0.000 0.348 641 Y C -0.544 175.488 175.900 0.219 0.000 0.990 641 Y CA -1.298 56.881 58.100 0.132 0.000 1.033 641 Y CB 1.445 39.959 38.460 0.089 0.000 1.259 641 Y HN 0.498 nan 8.280 nan 0.000 0.461 642 R N 1.807 122.477 120.500 0.283 0.000 2.577 642 R HA 0.462 4.802 4.340 0.000 0.000 0.269 642 R C -1.074 175.401 176.300 0.292 0.000 1.084 642 R CA -0.200 56.042 56.100 0.237 0.000 1.163 642 R CB 0.416 30.835 30.300 0.198 0.000 1.100 642 R HN 0.871 nan 8.270 nan 0.000 0.547 643 N N 1.012 119.879 118.700 0.277 0.000 3.153 643 N HA 0.168 4.908 4.740 0.000 0.000 0.208 643 N C -0.247 175.406 175.510 0.237 0.000 1.462 643 N CA 0.823 54.036 53.050 0.271 0.000 0.754 643 N CB 0.632 39.280 38.487 0.269 0.000 1.558 643 N HN 0.794 nan 8.380 nan 0.000 0.605 644 G N 2.570 111.444 108.800 0.123 0.000 2.602 644 G HA2 -0.363 3.597 3.960 0.000 0.000 0.310 644 G HA3 -0.363 3.597 3.960 0.000 0.000 0.310 644 G C 0.681 175.529 174.900 -0.085 0.000 1.183 644 G CA 0.698 45.816 45.100 0.030 0.000 0.979 644 G HN 0.525 nan 8.290 nan 0.000 0.545 645 E N 0.221 120.217 120.200 -0.340 0.000 2.358 645 E HA 0.238 4.588 4.350 0.000 0.000 0.195 645 E C 0.547 176.724 176.600 -0.705 0.000 1.010 645 E CA 0.403 56.393 56.400 -0.684 0.000 0.856 645 E CB 0.063 29.058 29.700 -1.174 0.000 0.795 645 E HN 0.365 nan 8.360 nan 0.000 0.504 646 F N -0.669 119.309 119.950 0.046 0.000 2.613 646 F HA 0.459 4.986 4.527 -0.000 0.000 0.342 646 F C 0.010 175.793 175.800 -0.028 0.000 1.066 646 F CA -1.337 56.630 58.000 -0.055 0.000 1.002 646 F CB 1.030 39.926 39.000 -0.172 0.000 1.319 646 F HN -0.415 nan 8.300 nan 0.000 0.495 647 V N 1.119 121.028 119.914 -0.009 0.000 2.735 647 V HA 0.498 4.618 4.120 0.000 0.000 0.310 647 V C -1.128 174.752 176.094 -0.357 0.000 1.061 647 V CA -0.874 61.406 62.300 -0.033 0.000 0.913 647 V CB 1.976 33.845 31.823 0.076 0.000 1.005 647 V HN 0.498 nan 8.190 nan 0.000 0.428 648 F N 1.552 121.284 119.950 -0.364 0.000 2.593 648 F HA 0.577 5.104 4.527 0.000 0.000 0.320 648 F C 0.354 176.004 175.800 -0.250 0.000 1.060 648 F CA -1.019 56.733 58.000 -0.413 0.000 0.940 648 F CB 1.813 40.325 39.000 -0.813 0.000 1.268 648 F HN 0.225 nan 8.300 nan 0.000 0.475 649 K N 1.301 121.774 120.400 0.121 0.000 2.218 649 K HA 0.242 4.562 4.320 0.000 0.000 0.276 649 K C -0.154 176.609 176.600 0.272 0.000 1.022 649 K CA -0.348 56.032 56.287 0.156 0.000 0.946 649 K CB 0.652 33.222 32.500 0.117 0.000 1.000 649 K HN 0.663 nan 8.250 nan 0.000 0.468 650 N N 0.000 118.846 118.700 0.243 0.000 1.763 650 N HA 0.000 4.740 4.740 0.000 0.000 0.220 650 N CA 0.000 53.181 53.050 0.219 0.000 0.885 650 N CB 0.000 38.584 38.487 0.162 0.000 1.341 650 N HN 0.000 nan 8.380 nan 0.000 0.667