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 3fgt_1_B DATA FIRST_RESID 250 DATA SEQUENCE SALIKLLPGG HDLLVAHNTW NSYQNMLRII KKYRLQFREG PQEEYPLVAG DATA SEQUENCE NNLVFSSYPG TIFSGDDFYI LGSGLVTLET TIGNKNPALW KYVQPQGCVL DATA SEQUENCE EWIRNVVANR LALDGATWAD VFKRFNSGTY NNQWMIVDYK AFLPNGPSPG DATA SEQUENCE SRVLTILEQI PGMVVVADKT AELYKTTYWA SYNIPYFETV FNASGLQALV DATA SEQUENCE AQYGDWFSYT KNPRAKIFQR DQSLVEDMDA MVRLMRYNDF LHDPLSLCEA DATA SEQUENCE CNPKPNAENA ISARSDLNPA NGSYPFQALH QRAHGGIDVK VTSFTLAKYM DATA SEQUENCE SMLAASGPTW DQCPPFQWSK SPFHSMLHMG QPDLWMFSPI RVP 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 250 S HA 0.000 nan 4.470 nan 0.000 0.327 250 S C 0.000 174.527 174.600 -0.121 0.000 1.055 250 S CA 0.000 58.113 58.200 -0.145 0.000 1.107 250 S CB 0.000 63.300 63.200 0.167 0.000 0.593 251 A N 1.327 124.139 122.820 -0.013 0.000 2.435 251 A HA 0.957 5.273 4.320 -0.007 0.000 0.304 251 A C -1.761 175.781 177.584 -0.070 0.000 1.064 251 A CA -0.657 51.394 52.037 0.023 0.000 0.727 251 A CB 1.521 20.572 19.000 0.085 0.000 1.284 251 A HN 0.892 nan 8.150 nan 0.000 0.415 252 L N 1.769 122.992 121.223 0.001 0.000 2.464 252 L HA 0.688 5.024 4.340 -0.007 0.000 0.266 252 L C -1.524 175.375 176.870 0.048 0.000 0.965 252 L CA -0.149 54.650 54.840 -0.069 0.000 0.833 252 L CB 1.627 43.663 42.059 -0.040 0.000 1.296 252 L HN 0.612 nan 8.230 nan 0.000 0.405 253 I N 4.514 125.119 120.570 0.060 0.000 2.354 253 I HA 0.422 4.587 4.170 -0.007 0.000 0.286 253 I C -0.607 175.544 176.117 0.056 0.000 1.007 253 I CA -0.709 60.620 61.300 0.047 0.000 1.167 253 I CB 1.421 39.431 38.000 0.017 0.000 1.320 253 I HN 0.466 nan 8.210 nan 0.000 0.458 254 K N 6.620 127.037 120.400 0.029 0.000 2.358 254 K HA 0.417 4.732 4.320 -0.007 0.000 0.260 254 K C -1.286 175.294 176.600 -0.033 0.000 0.956 254 K CA -0.638 55.666 56.287 0.030 0.000 0.834 254 K CB 1.119 33.640 32.500 0.034 0.000 1.102 254 K HN 0.339 nan 8.250 nan 0.000 0.431 255 L N 6.334 127.521 121.223 -0.060 0.000 2.385 255 L HA 0.307 4.643 4.340 -0.007 0.000 0.281 255 L C -0.556 176.289 176.870 -0.041 0.000 1.106 255 L CA 0.020 54.793 54.840 -0.112 0.000 0.856 255 L CB -0.160 41.770 42.059 -0.215 0.000 1.186 255 L HN 0.696 nan 8.230 nan 0.000 0.453 256 L N 6.616 127.839 121.223 0.000 0.000 2.482 256 L HA 0.191 4.527 4.340 -0.007 0.000 0.273 256 L C -1.731 175.120 176.870 -0.031 0.000 1.228 256 L CA -1.775 53.084 54.840 0.030 0.000 0.827 256 L CB -0.180 41.947 42.059 0.113 0.000 1.099 256 L HN 0.488 nan 8.230 nan 0.000 0.494 257 P HA -0.011 nan 4.420 nan 0.000 0.265 257 P C 0.624 177.661 177.300 -0.439 0.000 1.187 257 P CA 0.716 63.742 63.100 -0.122 0.000 0.766 257 P CB 0.488 32.168 31.700 -0.033 0.000 0.820 258 G N 2.497 111.077 108.800 -0.366 0.000 2.155 258 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.257 258 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.257 258 G C 0.864 175.556 174.900 -0.346 0.000 0.983 258 G CA 0.578 45.393 45.100 -0.475 0.000 0.676 258 G HN 1.044 nan 8.290 nan 0.000 0.528 259 G N -1.179 107.521 108.800 -0.167 0.000 2.258 259 G HA2 -0.369 3.586 3.960 -0.007 0.000 0.274 259 G HA3 -0.369 3.586 3.960 -0.007 0.000 0.274 259 G C 0.760 175.760 174.900 0.166 0.000 1.021 259 G CA 1.512 46.642 45.100 0.050 0.000 0.798 259 G HN 1.053 nan 8.290 nan 0.000 0.507 260 H N -0.967 118.191 119.070 0.147 0.000 2.456 260 H HA 0.148 4.700 4.556 -0.008 0.000 0.296 260 H C 1.210 176.665 175.328 0.212 0.000 1.079 260 H CA 1.234 57.361 56.048 0.131 0.000 1.322 260 H CB 0.342 30.157 29.762 0.088 0.000 1.388 260 H HN 0.487 nan 8.280 nan 0.000 0.538 261 D N -1.100 119.525 120.400 0.374 0.000 2.692 261 D HA 0.179 4.814 4.640 -0.007 0.000 0.290 261 D C -1.889 174.413 176.300 0.002 0.000 1.281 261 D CA -0.774 53.400 54.000 0.289 0.000 0.804 261 D CB 1.571 42.494 40.800 0.205 0.000 1.331 261 D HN -0.064 nan 8.370 nan 0.000 0.432 262 L N 1.924 122.974 121.223 -0.288 0.000 2.406 262 L HA 0.545 4.880 4.340 -0.007 0.000 0.270 262 L C -1.583 175.276 176.870 -0.018 0.000 0.982 262 L CA -0.334 54.275 54.840 -0.385 0.000 0.843 262 L CB 1.002 42.462 42.059 -0.998 0.000 1.225 262 L HN 0.367 nan 8.230 nan 0.000 0.412 263 L N 5.479 126.710 121.223 0.014 0.000 2.322 263 L HA 0.753 5.089 4.340 -0.007 0.000 0.279 263 L C -0.796 176.137 176.870 0.105 0.000 1.036 263 L CA -1.039 53.861 54.840 0.100 0.000 0.807 263 L CB 1.965 44.073 42.059 0.081 0.000 1.226 263 L HN 0.295 nan 8.230 nan 0.000 0.433 264 V N 1.894 121.919 119.914 0.185 0.000 2.525 264 V HA 0.796 4.911 4.120 -0.007 0.000 0.299 264 V C -0.319 175.958 176.094 0.304 0.000 1.034 264 V CA -0.424 61.999 62.300 0.206 0.000 0.863 264 V CB 1.644 33.580 31.823 0.189 0.000 0.999 264 V HN 0.900 nan 8.190 nan 0.000 0.423 265 A N 3.324 126.290 122.820 0.244 0.000 2.498 265 A HA 0.896 5.211 4.320 -0.007 0.000 0.298 265 A C -1.363 176.342 177.584 0.201 0.000 1.075 265 A CA -0.519 51.616 52.037 0.163 0.000 0.714 265 A CB 2.029 21.083 19.000 0.089 0.000 1.299 265 A HN 0.937 nan 8.150 nan 0.000 0.407 266 H N 2.147 121.183 119.070 -0.056 0.000 2.865 266 H HA 0.431 4.982 4.556 -0.008 0.000 0.362 266 H C -1.731 173.574 175.328 -0.039 0.000 1.114 266 H CA -0.432 55.622 56.048 0.009 0.000 1.208 266 H CB 1.849 31.683 29.762 0.120 0.000 1.727 266 H HN 0.838 nan 8.280 nan 0.000 0.534 267 N N 4.037 122.530 118.700 -0.345 0.000 2.531 267 N HA 0.110 4.846 4.740 -0.007 0.000 0.268 267 N C -1.189 174.237 175.510 -0.141 0.000 1.023 267 N CA -0.381 52.606 53.050 -0.105 0.000 0.896 267 N CB 1.332 39.861 38.487 0.070 0.000 1.233 267 N HN 0.418 nan 8.380 nan 0.000 0.512 268 T N 2.891 117.488 114.554 0.072 0.000 2.853 268 T HA 0.067 4.413 4.350 -0.007 0.000 0.298 268 T C -0.438 174.470 174.700 0.346 0.000 0.978 268 T CA 0.230 62.472 62.100 0.236 0.000 1.152 268 T CB 0.086 69.128 68.868 0.290 0.000 0.914 268 T HN 0.378 nan 8.240 nan 0.000 0.539 269 W N 3.539 124.816 121.300 -0.038 0.000 2.390 269 W HA 0.623 5.277 4.660 -0.009 0.000 0.312 269 W C 0.525 176.923 176.519 -0.201 0.000 1.123 269 W CA -0.786 56.486 57.345 -0.123 0.000 1.202 269 W CB 0.204 29.650 29.460 -0.024 0.000 1.251 269 W HN 0.503 nan 8.180 nan 0.000 0.511 270 N N 0.278 118.795 118.700 -0.304 0.000 2.927 270 N HA 0.177 4.912 4.740 -0.007 0.000 0.248 270 N C -1.134 174.029 175.510 -0.579 0.000 1.443 270 N CA -0.670 52.201 53.050 -0.297 0.000 0.870 270 N CB 1.992 40.467 38.487 -0.020 0.000 1.444 270 N HN 0.138 nan 8.380 nan 0.000 0.519 271 S N 0.379 115.954 115.700 -0.208 0.000 2.549 271 S HA 0.074 4.539 4.470 -0.007 0.000 0.286 271 S C 1.178 175.728 174.600 -0.084 0.000 1.314 271 S CA 0.082 58.192 58.200 -0.150 0.000 1.062 271 S CB -0.049 63.147 63.200 -0.007 0.000 0.865 271 S HN 0.493 nan 8.310 nan 0.000 0.498 272 Y N 2.407 122.535 120.300 -0.287 0.000 2.403 272 Y HA -0.170 4.374 4.550 -0.011 0.000 0.291 272 Y C 2.587 178.573 175.900 0.142 0.000 1.143 272 Y CA 0.704 58.603 58.100 -0.335 0.000 1.257 272 Y CB -0.047 37.887 38.460 -0.876 0.000 0.984 272 Y HN 0.803 nan 8.280 nan 0.000 0.550 273 Q N 0.190 120.231 119.800 0.402 0.000 2.437 273 Q HA -0.150 4.186 4.340 -0.007 0.000 0.210 273 Q C 0.474 176.611 176.000 0.228 0.000 0.972 273 Q CA 1.245 57.267 55.803 0.364 0.000 0.903 273 Q CB -0.503 28.370 28.738 0.225 0.000 0.967 273 Q HN 0.407 nan 8.270 nan 0.000 0.486 274 N N 0.330 119.132 118.700 0.170 0.000 2.398 274 N HA 0.147 4.882 4.740 -0.007 0.000 0.188 274 N C 0.373 176.046 175.510 0.272 0.000 1.122 274 N CA 0.318 53.457 53.050 0.148 0.000 0.866 274 N CB 0.207 38.712 38.487 0.030 0.000 0.970 274 N HN 0.276 nan 8.380 nan 0.000 0.462 275 M N 0.600 120.333 119.600 0.221 0.000 2.752 275 M HA 0.111 4.587 4.480 -0.007 0.000 0.216 275 M C -0.560 175.925 176.300 0.308 0.000 1.261 275 M CA 0.288 55.679 55.300 0.152 0.000 1.020 275 M CB -0.328 32.137 32.600 -0.226 0.000 1.686 275 M HN -0.010 nan 8.290 nan 0.000 0.447 276 L N 1.625 123.025 121.223 0.296 0.000 2.260 276 L HA 0.381 4.716 4.340 -0.007 0.000 0.289 276 L C 0.056 177.019 176.870 0.155 0.000 1.057 276 L CA -0.487 54.495 54.840 0.237 0.000 0.811 276 L CB 0.394 42.572 42.059 0.198 0.000 1.184 276 L HN 0.184 nan 8.230 nan 0.000 0.429 277 R N 5.017 125.546 120.500 0.048 0.000 2.599 277 R HA 0.696 5.031 4.340 -0.007 0.000 0.295 277 R C -0.877 175.345 176.300 -0.130 0.000 0.963 277 R CA -0.691 55.327 56.100 -0.136 0.000 0.883 277 R CB 2.283 32.503 30.300 -0.134 0.000 1.171 277 R HN 0.521 nan 8.270 nan 0.000 0.450 278 I N 3.624 124.070 120.570 -0.206 0.000 2.499 278 I HA 0.420 4.586 4.170 -0.007 0.000 0.288 278 I C 0.005 175.961 176.117 -0.268 0.000 1.048 278 I CA -0.798 60.397 61.300 -0.176 0.000 1.062 278 I CB 2.112 40.046 38.000 -0.109 0.000 1.238 278 I HN 0.348 nan 8.210 nan 0.000 0.426 279 I N 6.297 126.723 120.570 -0.240 0.000 2.352 279 I HA 0.228 4.393 4.170 -0.007 0.000 0.290 279 I C -0.017 175.887 176.117 -0.354 0.000 1.036 279 I CA -0.132 60.993 61.300 -0.293 0.000 1.336 279 I CB 0.589 38.478 38.000 -0.184 0.000 1.407 279 I HN 0.451 nan 8.210 nan 0.000 0.497 280 K N 6.407 126.419 120.400 -0.648 0.000 2.292 280 K HA 0.437 4.753 4.320 -0.007 0.000 0.257 280 K C -0.691 175.543 176.600 -0.611 0.000 0.940 280 K CA -0.927 54.925 56.287 -0.724 0.000 0.811 280 K CB 2.170 33.941 32.500 -1.216 0.000 1.120 280 K HN 0.349 nan 8.250 nan 0.000 0.428 281 K N 3.650 123.911 120.400 -0.232 0.000 2.339 281 K HA 0.239 4.554 4.320 -0.007 0.000 0.264 281 K C -1.364 175.348 176.600 0.187 0.000 0.986 281 K CA -0.426 55.841 56.287 -0.033 0.000 0.866 281 K CB 0.633 33.144 32.500 0.018 0.000 1.103 281 K HN 0.544 nan 8.250 nan 0.000 0.441 282 Y N 3.332 123.729 120.300 0.162 0.000 2.330 282 Y HA 0.349 4.894 4.550 -0.009 0.000 0.336 282 Y C 0.199 176.135 175.900 0.060 0.000 1.036 282 Y CA -1.330 56.852 58.100 0.137 0.000 1.125 282 Y CB 1.691 40.282 38.460 0.218 0.000 1.194 282 Y HN 0.322 nan 8.280 nan 0.000 0.469 283 R N 4.986 125.583 120.500 0.162 0.000 2.352 283 R HA 0.424 4.760 4.340 -0.007 0.000 0.304 283 R C -1.162 175.111 176.300 -0.045 0.000 1.104 283 R CA -0.323 55.808 56.100 0.053 0.000 0.991 283 R CB 0.848 31.177 30.300 0.050 0.000 1.140 283 R HN 0.574 nan 8.270 nan 0.000 0.540 284 L N 1.279 122.410 121.223 -0.154 0.000 2.376 284 L HA 0.460 4.795 4.340 -0.007 0.000 0.267 284 L C 0.581 177.298 176.870 -0.254 0.000 1.035 284 L CA -1.031 53.578 54.840 -0.385 0.000 0.800 284 L CB 1.067 42.552 42.059 -0.956 0.000 1.290 284 L HN 0.321 nan 8.230 nan 0.000 0.462 285 Q N 1.059 120.732 119.800 -0.212 0.000 2.563 285 Q HA 0.398 4.733 4.340 -0.007 0.000 0.367 285 Q C -0.980 175.143 176.000 0.206 0.000 0.845 285 Q CA -0.008 55.798 55.803 0.006 0.000 1.077 285 Q CB 0.699 29.470 28.738 0.054 0.000 1.409 285 Q HN 0.440 nan 8.270 nan 0.000 0.396 286 F N 0.723 120.686 119.950 0.022 0.000 2.382 286 F HA 0.435 4.957 4.527 -0.009 0.000 0.331 286 F C 1.165 176.970 175.800 0.009 0.000 1.121 286 F CA -0.712 57.291 58.000 0.006 0.000 1.183 286 F CB 1.127 40.125 39.000 -0.004 0.000 1.207 286 F HN -0.158 nan 8.300 nan 0.000 0.555 287 R N 0.993 121.610 120.500 0.195 0.000 2.828 287 R HA 0.205 4.540 4.340 -0.007 0.000 0.264 287 R C 0.615 176.929 176.300 0.023 0.000 1.022 287 R CA -0.794 55.374 56.100 0.113 0.000 1.021 287 R CB 1.612 31.980 30.300 0.114 0.000 1.163 287 R HN 0.680 nan 8.270 nan 0.000 0.494 288 E N 0.226 120.437 120.200 0.018 0.000 2.150 288 E HA -0.040 4.306 4.350 -0.007 0.000 0.193 288 E C 0.747 177.109 176.600 -0.396 0.000 0.985 288 E CA 0.843 57.195 56.400 -0.081 0.000 0.814 288 E CB 0.215 29.954 29.700 0.065 0.000 0.752 288 E HN 0.635 nan 8.360 nan 0.000 0.466 289 G N 0.247 108.549 108.800 -0.830 0.000 2.730 289 G HA2 0.254 4.209 3.960 -0.007 0.000 0.289 289 G HA3 0.254 4.209 3.960 -0.007 0.000 0.289 289 G C -2.425 172.074 174.900 -0.668 0.000 1.341 289 G CA -1.101 43.169 45.100 -1.382 0.000 0.932 289 G HN -0.216 nan 8.290 nan 0.000 0.481 290 P HA 0.037 nan 4.420 nan 0.000 0.251 290 P C -0.197 177.104 177.300 0.001 0.000 1.251 290 P CA 0.625 63.638 63.100 -0.146 0.000 0.763 290 P CB 0.339 31.974 31.700 -0.109 0.000 1.067 291 Q N -0.906 118.985 119.800 0.152 0.000 2.394 291 Q HA 0.254 4.589 4.340 -0.007 0.000 0.273 291 Q C 0.599 176.736 176.000 0.228 0.000 1.089 291 Q CA -0.446 55.492 55.803 0.224 0.000 0.812 291 Q CB 1.574 30.476 28.738 0.272 0.000 1.353 291 Q HN -0.310 nan 8.270 nan 0.000 0.438 292 E N 0.696 120.968 120.200 0.121 0.000 2.409 292 E HA -0.157 4.188 4.350 -0.007 0.000 0.198 292 E C 0.386 177.037 176.600 0.083 0.000 1.024 292 E CA 0.977 57.434 56.400 0.094 0.000 0.861 292 E CB 0.340 30.074 29.700 0.057 0.000 0.788 292 E HN 0.518 nan 8.360 nan 0.000 0.521 293 E N -1.180 119.056 120.200 0.060 0.000 2.358 293 E HA -0.021 4.325 4.350 -0.007 0.000 0.195 293 E C -0.390 176.176 176.600 -0.057 0.000 1.010 293 E CA 0.193 56.578 56.400 -0.025 0.000 0.856 293 E CB -0.118 29.524 29.700 -0.097 0.000 0.795 293 E HN 0.315 nan 8.360 nan 0.000 0.504 294 Y N 1.078 121.382 120.300 0.006 0.000 2.511 294 Y HA 0.088 4.634 4.550 -0.007 0.000 0.332 294 Y C -1.751 174.159 175.900 0.015 0.000 1.177 294 Y CA -2.159 55.945 58.100 0.007 0.000 1.422 294 Y CB 0.186 38.650 38.460 0.005 0.000 1.271 294 Y HN -0.030 nan 8.280 nan 0.000 0.550 295 P HA 0.015 nan 4.420 nan 0.000 0.269 295 P C -0.615 176.760 177.300 0.124 0.000 1.215 295 P CA -0.258 62.910 63.100 0.113 0.000 0.780 295 P CB 0.536 32.288 31.700 0.086 0.000 0.898 296 L N 1.403 122.681 121.223 0.092 0.000 2.525 296 L HA 0.008 4.344 4.340 -0.007 0.000 0.278 296 L C 0.836 177.753 176.870 0.080 0.000 1.218 296 L CA -0.245 54.647 54.840 0.087 0.000 0.878 296 L CB -0.082 42.014 42.059 0.063 0.000 1.127 296 L HN 0.231 nan 8.230 nan 0.000 0.492 297 V N 1.318 121.284 119.914 0.086 0.000 2.999 297 V HA 0.106 4.221 4.120 -0.007 0.000 0.307 297 V C 1.286 177.409 176.094 0.048 0.000 1.084 297 V CA 0.236 62.576 62.300 0.068 0.000 1.155 297 V CB 0.691 32.563 31.823 0.082 0.000 0.975 297 V HN 0.952 nan 8.190 nan 0.000 0.490 298 A N 2.876 125.720 122.820 0.040 0.000 1.972 298 A HA 0.162 4.478 4.320 -0.007 0.000 0.219 298 A C 1.791 179.394 177.584 0.032 0.000 1.169 298 A CA 1.520 53.578 52.037 0.034 0.000 0.635 298 A CB -0.897 18.123 19.000 0.034 0.000 0.810 298 A HN 1.673 nan 8.150 nan 0.000 0.446 299 G N -1.012 107.807 108.800 0.032 0.000 4.486 299 G HA2 0.239 4.194 3.960 -0.007 0.000 0.306 299 G HA3 0.239 4.194 3.960 -0.007 0.000 0.306 299 G C 0.400 175.313 174.900 0.022 0.000 1.331 299 G CA -0.193 44.926 45.100 0.032 0.000 1.113 299 G HN 0.269 nan 8.290 nan 0.000 0.594 300 N N 0.823 119.525 118.700 0.004 0.000 2.331 300 N HA -0.028 4.707 4.740 -0.007 0.000 0.180 300 N C 0.214 175.717 175.510 -0.012 0.000 1.019 300 N CA 0.507 53.528 53.050 -0.049 0.000 0.881 300 N CB 0.192 38.647 38.487 -0.053 0.000 0.972 300 N HN 0.267 nan 8.380 nan 0.000 0.435 301 N N 0.861 119.582 118.700 0.034 0.000 2.421 301 N HA 0.382 5.117 4.740 -0.007 0.000 0.285 301 N C -0.518 175.061 175.510 0.114 0.000 1.027 301 N CA -0.313 52.781 53.050 0.073 0.000 0.918 301 N CB 2.055 40.573 38.487 0.051 0.000 1.152 301 N HN 0.098 nan 8.380 nan 0.000 0.485 302 L N -1.619 119.712 121.223 0.180 0.000 2.549 302 L HA 0.694 5.030 4.340 -0.007 0.000 0.259 302 L C -1.352 175.694 176.870 0.294 0.000 0.934 302 L CA -1.067 53.921 54.840 0.246 0.000 0.865 302 L CB 1.514 43.741 42.059 0.281 0.000 1.352 302 L HN 0.038 nan 8.230 nan 0.000 0.410 303 V N 2.423 122.497 119.914 0.266 0.000 2.555 303 V HA 0.789 4.904 4.120 -0.007 0.000 0.302 303 V C -0.472 175.797 176.094 0.291 0.000 1.038 303 V CA -0.439 61.958 62.300 0.161 0.000 0.887 303 V CB 1.262 33.139 31.823 0.089 0.000 0.991 303 V HN 0.790 nan 8.190 nan 0.000 0.434 304 F N 0.949 120.871 119.950 -0.047 0.000 2.678 304 F HA 0.760 5.281 4.527 -0.009 0.000 0.308 304 F C -0.094 175.624 175.800 -0.135 0.000 1.118 304 F CA -1.009 56.918 58.000 -0.121 0.000 0.959 304 F CB 1.381 40.187 39.000 -0.325 0.000 1.305 304 F HN 0.455 nan 8.300 nan 0.000 0.443 305 S N 1.535 117.225 115.700 -0.015 0.000 2.548 305 S HA 0.678 5.143 4.470 -0.007 0.000 0.277 305 S C -0.329 174.160 174.600 -0.185 0.000 1.315 305 S CA 0.061 58.169 58.200 -0.154 0.000 1.050 305 S CB 1.346 64.483 63.200 -0.104 0.000 0.918 305 S HN 1.060 nan 8.310 nan 0.000 0.497 306 S N 1.550 117.037 115.700 -0.356 0.000 2.929 306 S HA 0.778 5.244 4.470 -0.007 0.000 0.311 306 S C -2.121 172.111 174.600 -0.614 0.000 1.213 306 S CA -0.725 57.306 58.200 -0.282 0.000 0.908 306 S CB 0.419 63.573 63.200 -0.076 0.000 1.287 306 S HN 0.765 nan 8.310 nan 0.000 0.594 307 Y N -0.019 120.275 120.300 -0.009 0.000 2.597 307 Y HA 0.501 5.047 4.550 -0.007 0.000 0.340 307 Y C -2.621 173.303 175.900 0.040 0.000 1.097 307 Y CA -1.975 56.133 58.100 0.014 0.000 1.037 307 Y CB 0.936 39.404 38.460 0.013 0.000 1.305 307 Y HN 0.401 nan 8.280 nan 0.000 0.463 308 P HA 0.107 nan 4.420 nan 0.000 0.265 308 P C 0.609 178.001 177.300 0.154 0.000 1.193 308 P CA 1.853 65.041 63.100 0.147 0.000 0.765 308 P CB 0.410 32.182 31.700 0.120 0.000 0.823 309 G N 1.964 110.852 108.800 0.147 0.000 2.166 309 G HA2 -0.228 3.727 3.960 -0.007 0.000 0.260 309 G HA3 -0.228 3.727 3.960 -0.007 0.000 0.260 309 G C 0.094 175.089 174.900 0.159 0.000 0.986 309 G CA 0.264 45.445 45.100 0.135 0.000 0.683 309 G HN 0.575 nan 8.290 nan 0.000 0.527 310 T N 0.936 115.624 114.554 0.223 0.000 2.821 310 T HA 0.494 4.839 4.350 -0.007 0.000 0.307 310 T C 1.287 176.246 174.700 0.432 0.000 1.034 310 T CA -0.001 62.265 62.100 0.277 0.000 0.953 310 T CB 0.819 69.829 68.868 0.237 0.000 0.968 310 T HN 0.753 nan 8.240 nan 0.000 0.462 311 I N 1.070 121.947 120.570 0.511 0.000 3.838 311 I HA 0.502 4.668 4.170 -0.007 0.000 0.320 311 I C -0.418 176.183 176.117 0.806 0.000 1.429 311 I CA -0.518 61.178 61.300 0.660 0.000 1.223 311 I CB -0.709 37.602 38.000 0.519 0.000 1.147 311 I HN 0.411 nan 8.210 nan 0.000 0.410 312 F N -1.677 118.553 119.950 0.466 0.000 2.985 312 F HA 0.567 5.088 4.527 -0.010 0.000 0.322 312 F C 0.810 176.871 175.800 0.436 0.000 1.187 312 F CA -0.728 57.474 58.000 0.338 0.000 0.910 312 F CB 0.683 39.989 39.000 0.510 0.000 1.411 312 F HN -0.238 nan 8.300 nan 0.000 0.492 313 S N -0.003 115.640 115.700 -0.096 0.000 2.329 313 S HA 0.319 4.784 4.470 -0.007 0.000 0.215 313 S C 1.779 176.170 174.600 -0.347 0.000 1.031 313 S CA 2.518 60.619 58.200 -0.165 0.000 0.985 313 S CB -1.133 61.761 63.200 -0.511 0.000 0.917 313 S HN 2.326 nan 8.310 nan 0.000 0.441 314 G N 0.616 109.107 108.800 -0.514 0.000 2.268 314 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.240 314 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.240 314 G C 0.598 175.657 174.900 0.265 0.000 1.010 314 G CA 0.805 45.821 45.100 -0.140 0.000 0.618 314 G HN 0.538 nan 8.290 nan 0.000 0.516 315 D N 1.129 121.631 120.400 0.170 0.000 2.091 315 D HA 0.152 4.787 4.640 -0.007 0.000 0.199 315 D C 0.766 177.101 176.300 0.058 0.000 0.980 315 D CA 1.386 55.491 54.000 0.174 0.000 0.831 315 D CB -0.115 40.721 40.800 0.060 0.000 0.987 315 D HN 0.595 nan 8.370 nan 0.000 0.460 316 D N -1.448 118.802 120.400 -0.249 0.000 2.198 316 D HA 0.483 5.119 4.640 -0.007 0.000 0.247 316 D C -0.981 175.086 176.300 -0.389 0.000 1.010 316 D CA -0.491 53.387 54.000 -0.202 0.000 0.880 316 D CB 1.810 42.732 40.800 0.203 0.000 1.209 316 D HN -0.105 nan 8.370 nan 0.000 0.451 317 F N 2.180 121.841 119.950 -0.482 0.000 2.689 317 F HA 0.407 4.929 4.527 -0.008 0.000 0.332 317 F C -2.045 173.586 175.800 -0.282 0.000 1.209 317 F CA -0.502 57.315 58.000 -0.304 0.000 1.028 317 F CB 0.822 39.655 39.000 -0.279 0.000 1.291 317 F HN 0.282 nan 8.300 nan 0.000 0.500 318 Y N 6.107 126.197 120.300 -0.351 0.000 2.492 318 Y HA 0.688 5.233 4.550 -0.008 0.000 0.346 318 Y C -0.658 175.048 175.900 -0.322 0.000 0.997 318 Y CA -1.181 56.832 58.100 -0.144 0.000 1.025 318 Y CB 2.155 40.596 38.460 -0.033 0.000 1.263 318 Y HN 0.359 nan 8.280 nan 0.000 0.454 319 I N 4.529 125.120 120.570 0.035 0.000 2.389 319 I HA 0.414 4.580 4.170 -0.007 0.000 0.288 319 I C -1.010 175.161 176.117 0.091 0.000 0.999 319 I CA -0.514 60.793 61.300 0.012 0.000 1.129 319 I CB 1.173 39.198 38.000 0.041 0.000 1.288 319 I HN 0.358 nan 8.210 nan 0.000 0.444 320 L N 4.599 125.858 121.223 0.060 0.000 2.331 320 L HA 0.516 4.851 4.340 -0.007 0.000 0.275 320 L C 1.478 178.374 176.870 0.044 0.000 1.022 320 L CA -0.559 54.321 54.840 0.065 0.000 0.812 320 L CB 1.608 43.693 42.059 0.044 0.000 1.257 320 L HN 0.720 nan 8.230 nan 0.000 0.435 321 G N -0.050 108.775 108.800 0.041 0.000 2.586 321 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.215 321 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.215 321 G C 1.181 176.088 174.900 0.011 0.000 1.128 321 G CA 0.777 45.887 45.100 0.016 0.000 0.774 321 G HN 0.701 nan 8.290 nan 0.000 0.543 322 S N -0.840 114.875 115.700 0.025 0.000 2.603 322 S HA 0.362 4.827 4.470 -0.007 0.000 0.220 322 S C 1.823 176.443 174.600 0.034 0.000 0.967 322 S CA 0.772 58.989 58.200 0.028 0.000 0.920 322 S CB -0.016 63.206 63.200 0.036 0.000 0.773 322 S HN 1.359 nan 8.310 nan 0.000 0.529 323 G N 0.683 109.504 108.800 0.036 0.000 2.176 323 G HA2 -0.221 3.734 3.960 -0.007 0.000 0.253 323 G HA3 -0.221 3.734 3.960 -0.007 0.000 0.253 323 G C -0.092 174.873 174.900 0.110 0.000 0.979 323 G CA 0.202 45.346 45.100 0.074 0.000 0.641 323 G HN 0.527 nan 8.290 nan 0.000 0.530 324 L N 0.408 121.656 121.223 0.042 0.000 2.357 324 L HA 0.708 5.044 4.340 -0.007 0.000 0.273 324 L C 0.259 177.099 176.870 -0.050 0.000 1.080 324 L CA -1.154 53.667 54.840 -0.032 0.000 0.803 324 L CB 1.872 43.889 42.059 -0.070 0.000 1.174 324 L HN -0.072 nan 8.230 nan 0.000 0.443 325 V N 0.879 120.705 119.914 -0.146 0.000 2.444 325 V HA 0.403 4.519 4.120 -0.007 0.000 0.294 325 V C 0.009 175.931 176.094 -0.286 0.000 1.022 325 V CA -0.528 61.652 62.300 -0.199 0.000 0.850 325 V CB 1.917 33.634 31.823 -0.176 0.000 0.992 325 V HN 0.886 nan 8.190 nan 0.000 0.426 326 T N 4.371 118.781 114.554 -0.240 0.000 2.829 326 T HA 0.892 5.238 4.350 -0.007 0.000 0.280 326 T C -0.750 173.975 174.700 0.042 0.000 0.999 326 T CA -0.636 61.342 62.100 -0.203 0.000 0.983 326 T CB 1.572 70.200 68.868 -0.401 0.000 0.968 326 T HN 0.757 nan 8.240 nan 0.000 0.446 327 L N -0.068 121.181 121.223 0.043 0.000 2.540 327 L HA 0.996 5.331 4.340 -0.007 0.000 0.256 327 L C -1.477 175.183 176.870 -0.350 0.000 1.001 327 L CA -1.403 53.388 54.840 -0.082 0.000 0.843 327 L CB 2.184 44.262 42.059 0.032 0.000 1.436 327 L HN 0.784 nan 8.230 nan 0.000 0.410 328 E N -0.432 119.424 120.200 -0.573 0.000 2.429 328 E HA 0.769 5.114 4.350 -0.007 0.000 0.276 328 E C -1.048 175.418 176.600 -0.224 0.000 0.953 328 E CA -0.552 55.428 56.400 -0.699 0.000 0.787 328 E CB 2.058 30.730 29.700 -1.714 0.000 1.307 328 E HN 0.798 nan 8.360 nan 0.000 0.458 329 T N -1.522 112.903 114.554 -0.216 0.000 2.907 329 T HA 0.637 4.983 4.350 -0.007 0.000 0.292 329 T C -0.424 174.193 174.700 -0.138 0.000 1.043 329 T CA -0.819 61.202 62.100 -0.131 0.000 1.003 329 T CB 1.541 70.318 68.868 -0.151 0.000 1.084 329 T HN 0.364 nan 8.240 nan 0.000 0.483 330 T N 2.669 117.194 114.554 -0.048 0.000 2.806 330 T HA 0.389 4.735 4.350 -0.007 0.000 0.290 330 T C 1.501 176.241 174.700 0.066 0.000 0.966 330 T CA -0.636 61.489 62.100 0.041 0.000 1.060 330 T CB 0.377 69.365 68.868 0.201 0.000 0.927 330 T HN 0.711 nan 8.240 nan 0.000 0.485 331 I N 0.745 121.373 120.570 0.098 0.000 3.339 331 I HA 0.459 4.624 4.170 -0.007 0.000 0.285 331 I C 1.226 177.429 176.117 0.142 0.000 1.201 331 I CA -0.139 61.226 61.300 0.108 0.000 1.434 331 I CB -0.636 37.429 38.000 0.109 0.000 1.152 331 I HN 0.780 nan 8.210 nan 0.000 0.443 332 G N 2.445 111.360 108.800 0.193 0.000 2.601 332 G HA2 -0.332 3.623 3.960 -0.007 0.000 0.261 332 G HA3 -0.332 3.623 3.960 -0.007 0.000 0.261 332 G C -0.467 174.534 174.900 0.168 0.000 1.289 332 G CA 0.257 45.495 45.100 0.230 0.000 0.920 332 G HN 0.875 nan 8.290 nan 0.000 0.571 333 N N -0.605 118.194 118.700 0.166 0.000 2.452 333 N HA 0.402 5.138 4.740 -0.007 0.000 0.277 333 N C -0.231 175.271 175.510 -0.013 0.000 1.078 333 N CA -0.571 52.465 53.050 -0.025 0.000 0.947 333 N CB 1.451 39.771 38.487 -0.278 0.000 1.655 333 N HN 0.502 nan 8.380 nan 0.000 0.490 334 K N 1.000 121.347 120.400 -0.088 0.000 2.438 334 K HA 0.180 4.496 4.320 -0.007 0.000 0.205 334 K C -0.370 176.158 176.600 -0.120 0.000 1.033 334 K CA -0.269 55.990 56.287 -0.048 0.000 1.089 334 K CB 0.232 32.695 32.500 -0.062 0.000 0.857 334 K HN 0.327 nan 8.250 nan 0.000 0.522 335 N N 1.569 120.118 118.700 -0.252 0.000 2.527 335 N HA 0.130 4.866 4.740 -0.007 0.000 0.236 335 N C -2.039 173.208 175.510 -0.438 0.000 0.999 335 N CA -2.401 50.496 53.050 -0.255 0.000 0.935 335 N CB 1.209 39.574 38.487 -0.203 0.000 1.132 335 N HN -0.132 nan 8.380 nan 0.000 0.511 336 P HA -0.094 nan 4.420 nan 0.000 0.222 336 P C 0.680 177.888 177.300 -0.153 0.000 1.147 336 P CA 0.704 63.707 63.100 -0.162 0.000 0.790 336 P CB 0.214 31.976 31.700 0.103 0.000 0.780 337 A N -0.553 122.180 122.820 -0.146 0.000 2.209 337 A HA 0.000 4.316 4.320 -0.007 0.000 0.212 337 A C 2.097 179.601 177.584 -0.132 0.000 1.158 337 A CA 0.690 52.668 52.037 -0.098 0.000 0.742 337 A CB -1.209 17.755 19.000 -0.059 0.000 0.790 337 A HN 0.181 nan 8.150 nan 0.000 0.472 338 L N -3.143 117.941 121.223 -0.231 0.000 2.554 338 L HA 0.019 4.354 4.340 -0.007 0.000 0.225 338 L C 1.861 178.717 176.870 -0.024 0.000 1.104 338 L CA -0.071 54.724 54.840 -0.075 0.000 0.866 338 L CB -0.299 41.674 42.059 -0.142 0.000 1.047 338 L HN 0.619 nan 8.230 nan 0.000 0.468 339 W N 1.729 123.046 121.300 0.028 0.000 2.421 339 W HA -0.167 4.490 4.660 -0.004 0.000 0.270 339 W C 2.336 178.831 176.519 -0.041 0.000 1.233 339 W CA 0.384 57.741 57.345 0.021 0.000 1.226 339 W CB 0.004 29.472 29.460 0.013 0.000 1.121 339 W HN 0.182 nan 8.180 nan 0.000 0.579 340 K N -0.249 120.155 120.400 0.008 0.000 2.442 340 K HA -0.149 4.166 4.320 -0.007 0.000 0.198 340 K C 0.884 177.366 176.600 -0.197 0.000 1.042 340 K CA 1.159 57.355 56.287 -0.153 0.000 0.958 340 K CB -0.796 31.516 32.500 -0.314 0.000 0.766 340 K HN 0.279 nan 8.250 nan 0.000 0.474 341 Y N 1.132 121.502 120.300 0.117 0.000 2.511 341 Y HA 0.106 4.651 4.550 -0.008 0.000 0.279 341 Y C 0.358 176.331 175.900 0.122 0.000 1.157 341 Y CA -0.742 57.414 58.100 0.093 0.000 1.300 341 Y CB 0.827 39.324 38.460 0.062 0.000 1.052 341 Y HN -0.181 nan 8.280 nan 0.000 0.529 342 V N 2.760 122.841 119.914 0.279 0.000 2.353 342 V HA 0.176 4.291 4.120 -0.007 0.000 0.264 342 V C -0.288 175.886 176.094 0.134 0.000 1.049 342 V CA -0.348 62.084 62.300 0.220 0.000 0.896 342 V CB 0.379 32.354 31.823 0.253 0.000 1.025 342 V HN 0.125 nan 8.190 nan 0.000 0.475 343 Q N 6.183 126.049 119.800 0.110 0.000 2.397 343 Q HA 0.431 4.766 4.340 -0.007 0.000 0.275 343 Q C -1.924 174.105 176.000 0.048 0.000 1.090 343 Q CA -1.871 53.975 55.803 0.071 0.000 0.809 343 Q CB 2.614 31.397 28.738 0.076 0.000 1.362 343 Q HN 0.328 nan 8.270 nan 0.000 0.431 344 P HA -0.085 nan 4.420 nan 0.000 0.222 344 P C -0.319 176.975 177.300 -0.010 0.000 1.153 344 P CA 0.923 64.028 63.100 0.008 0.000 0.798 344 P CB 0.742 32.443 31.700 0.002 0.000 0.796 345 Q N -0.806 118.993 119.800 -0.001 0.000 2.256 345 Q HA 0.562 4.898 4.340 -0.007 0.000 0.257 345 Q C 0.893 176.901 176.000 0.014 0.000 0.936 345 Q CA 0.342 56.135 55.803 -0.016 0.000 0.903 345 Q CB 1.012 29.745 28.738 -0.009 0.000 1.263 345 Q HN 0.216 nan 8.270 nan 0.000 0.440 346 G N 0.783 109.579 108.800 -0.006 0.000 2.157 346 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.248 346 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.248 346 G C -0.189 174.824 174.900 0.189 0.000 0.979 346 G CA -0.169 45.004 45.100 0.121 0.000 0.650 346 G HN 0.623 nan 8.290 nan 0.000 0.529 347 C N 0.547 119.875 119.300 0.046 0.000 2.397 347 C HA 0.678 5.134 4.460 -0.007 0.000 0.325 347 C C 0.448 175.410 174.990 -0.046 0.000 1.201 347 C CA -0.875 58.178 59.018 0.057 0.000 1.377 347 C CB 1.408 29.185 27.740 0.061 0.000 2.038 347 C HN 0.385 nan 8.230 nan 0.000 0.457 348 V N 4.973 124.853 119.914 -0.057 0.000 2.427 348 V HA 0.350 4.465 4.120 -0.007 0.000 0.286 348 V C 0.343 176.348 176.094 -0.149 0.000 1.034 348 V CA -0.425 61.774 62.300 -0.168 0.000 0.893 348 V CB 1.419 33.106 31.823 -0.227 0.000 0.982 348 V HN 0.705 nan 8.190 nan 0.000 0.452 349 L N 3.098 124.227 121.223 -0.156 0.000 2.483 349 L HA 0.111 4.447 4.340 -0.007 0.000 0.276 349 L C 1.915 178.712 176.870 -0.121 0.000 1.213 349 L CA 0.174 54.980 54.840 -0.058 0.000 0.843 349 L CB 0.323 42.437 42.059 0.093 0.000 1.107 349 L HN 0.782 nan 8.230 nan 0.000 0.487 350 E N 3.395 123.659 120.200 0.108 0.000 2.070 350 E HA -0.232 4.114 4.350 -0.007 0.000 0.197 350 E C 1.883 178.602 176.600 0.198 0.000 1.004 350 E CA 2.193 58.718 56.400 0.209 0.000 0.805 350 E CB -0.089 29.927 29.700 0.526 0.000 0.744 350 E HN 0.812 nan 8.360 nan 0.000 0.451 351 W N 0.825 122.152 121.300 0.044 0.000 2.338 351 W HA -0.185 4.476 4.660 0.002 0.000 0.304 351 W C 1.836 178.216 176.519 -0.232 0.000 1.212 351 W CA 0.694 57.843 57.345 -0.327 0.000 1.264 351 W CB -1.206 27.630 29.460 -1.041 0.000 1.142 351 W HN -0.017 nan 8.180 nan 0.000 0.512 352 I N 1.430 121.290 120.570 -1.182 0.000 2.202 352 I HA -0.251 3.915 4.170 -0.007 0.000 0.242 352 I C 3.010 178.834 176.117 -0.488 0.000 1.091 352 I CA 1.540 62.224 61.300 -1.026 0.000 1.368 352 I CB -0.680 36.650 38.000 -1.117 0.000 1.058 352 I HN -0.133 nan 8.210 nan 0.000 0.410 353 R N 0.666 120.925 120.500 -0.402 0.000 2.091 353 R HA -0.222 4.114 4.340 -0.007 0.000 0.238 353 R C 2.200 178.384 176.300 -0.194 0.000 1.136 353 R CA 1.857 57.734 56.100 -0.372 0.000 0.959 353 R CB -0.622 29.293 30.300 -0.642 0.000 0.856 353 R HN 0.386 nan 8.270 nan 0.000 0.437 354 N N 0.808 119.535 118.700 0.045 0.000 2.058 354 N HA -0.137 4.599 4.740 -0.007 0.000 0.191 354 N C 1.682 177.095 175.510 -0.161 0.000 1.037 354 N CA 1.538 54.598 53.050 0.016 0.000 0.848 354 N CB -0.291 38.413 38.487 0.362 0.000 1.021 354 N HN -0.034 nan 8.380 nan 0.000 0.422 355 V N 0.268 120.126 119.914 -0.093 0.000 2.295 355 V HA -0.187 3.928 4.120 -0.007 0.000 0.246 355 V C 2.518 178.523 176.094 -0.149 0.000 1.049 355 V CA 1.507 63.755 62.300 -0.087 0.000 1.024 355 V CB -0.576 31.267 31.823 0.032 0.000 0.648 355 V HN 0.172 nan 8.190 nan 0.000 0.447 356 V N 0.288 120.080 119.914 -0.205 0.000 2.255 356 V HA -0.304 3.812 4.120 -0.007 0.000 0.247 356 V C 2.747 178.669 176.094 -0.288 0.000 1.051 356 V CA 2.232 64.403 62.300 -0.214 0.000 1.018 356 V CB -1.250 30.429 31.823 -0.239 0.000 0.641 356 V HN 0.570 nan 8.190 nan 0.000 0.445 357 A N 0.014 122.542 122.820 -0.487 0.000 1.892 357 A HA -0.333 3.982 4.320 -0.007 0.000 0.218 357 A C 2.046 179.294 177.584 -0.559 0.000 1.188 357 A CA 2.517 54.057 52.037 -0.828 0.000 0.631 357 A CB -1.049 16.834 19.000 -1.861 0.000 0.822 357 A HN 0.712 nan 8.150 nan 0.000 0.447 358 N N -1.455 117.073 118.700 -0.287 0.000 2.205 358 N HA -0.168 4.567 4.740 -0.007 0.000 0.186 358 N C 2.075 177.571 175.510 -0.022 0.000 1.015 358 N CA 1.110 54.154 53.050 -0.010 0.000 0.862 358 N CB -0.111 38.253 38.487 -0.205 0.000 0.986 358 N HN 0.474 nan 8.380 nan 0.000 0.429 359 R N 0.489 120.953 120.500 -0.060 0.000 2.080 359 R HA 0.121 4.457 4.340 -0.007 0.000 0.222 359 R C 1.965 178.262 176.300 -0.005 0.000 1.107 359 R CA 0.555 56.652 56.100 -0.005 0.000 0.980 359 R CB 0.121 30.437 30.300 0.028 0.000 0.879 359 R HN 0.184 nan 8.270 nan 0.000 0.439 360 L N 0.292 121.484 121.223 -0.051 0.000 2.249 360 L HA 0.187 4.523 4.340 -0.007 0.000 0.207 360 L C 0.876 177.735 176.870 -0.017 0.000 1.090 360 L CA -0.156 54.659 54.840 -0.041 0.000 0.802 360 L CB -0.105 41.904 42.059 -0.084 0.000 0.947 360 L HN 0.087 nan 8.230 nan 0.000 0.453 361 A N 0.125 122.941 122.820 -0.007 0.000 2.477 361 A HA 0.168 4.484 4.320 -0.007 0.000 0.246 361 A C 0.557 178.179 177.584 0.064 0.000 1.078 361 A CA -0.044 52.025 52.037 0.054 0.000 0.770 361 A CB 0.608 19.717 19.000 0.182 0.000 1.011 361 A HN 0.202 nan 8.150 nan 0.000 0.494 362 L N 1.069 122.322 121.223 0.051 0.000 2.638 362 L HA 0.310 4.646 4.340 -0.007 0.000 0.232 362 L C -0.121 176.774 176.870 0.043 0.000 1.099 362 L CA 0.983 55.849 54.840 0.043 0.000 0.883 362 L CB -0.101 41.977 42.059 0.033 0.000 1.136 362 L HN 0.884 nan 8.230 nan 0.000 0.492 363 D N -3.725 116.705 120.400 0.049 0.000 2.626 363 D HA 0.337 4.973 4.640 -0.007 0.000 0.278 363 D C 0.986 177.316 176.300 0.049 0.000 1.211 363 D CA -0.113 53.907 54.000 0.035 0.000 0.903 363 D CB 0.267 41.082 40.800 0.024 0.000 1.408 363 D HN -0.180 nan 8.370 nan 0.000 0.454 364 G N -0.365 108.439 108.800 0.007 0.000 2.422 364 G HA2 -0.058 3.898 3.960 -0.007 0.000 0.218 364 G HA3 -0.058 3.898 3.960 -0.007 0.000 0.218 364 G C 1.314 176.249 174.900 0.059 0.000 1.146 364 G CA 1.329 46.427 45.100 -0.004 0.000 0.769 364 G HN 0.692 nan 8.290 nan 0.000 0.547 365 A N 0.878 123.720 122.820 0.036 0.000 1.873 365 A HA -0.039 4.277 4.320 -0.007 0.000 0.215 365 A C 2.677 180.290 177.584 0.050 0.000 1.186 365 A CA 2.761 54.818 52.037 0.034 0.000 0.616 365 A CB -1.126 17.880 19.000 0.010 0.000 0.823 365 A HN 0.543 nan 8.150 nan 0.000 0.442 366 T N -4.737 109.847 114.554 0.050 0.000 2.904 366 T HA -0.204 4.141 4.350 -0.007 0.000 0.267 366 T C 1.665 176.390 174.700 0.042 0.000 1.059 366 T CA 1.320 63.437 62.100 0.028 0.000 1.137 366 T CB -0.496 68.380 68.868 0.014 0.000 0.879 366 T HN 0.590 nan 8.240 nan 0.000 0.467 367 W N 2.071 123.318 121.300 -0.088 0.000 2.354 367 W HA 0.056 4.711 4.660 -0.009 0.000 0.315 367 W C 2.764 179.220 176.519 -0.104 0.000 1.206 367 W CA 1.685 58.954 57.345 -0.126 0.000 1.290 367 W CB -0.521 28.830 29.460 -0.180 0.000 1.152 367 W HN 0.340 nan 8.180 nan 0.000 0.489 368 A N -0.196 122.847 122.820 0.371 0.000 1.917 368 A HA -0.326 3.989 4.320 -0.007 0.000 0.219 368 A C 1.605 179.227 177.584 0.062 0.000 1.182 368 A CA 2.507 54.697 52.037 0.255 0.000 0.633 368 A CB -1.347 17.762 19.000 0.180 0.000 0.819 368 A HN 0.474 nan 8.150 nan 0.000 0.448 369 D N -1.010 119.391 120.400 0.002 0.000 2.117 369 D HA -0.101 4.535 4.640 -0.007 0.000 0.198 369 D C 1.792 178.016 176.300 -0.127 0.000 0.982 369 D CA 1.449 55.413 54.000 -0.059 0.000 0.828 369 D CB -0.006 40.763 40.800 -0.052 0.000 0.967 369 D HN 0.152 nan 8.370 nan 0.000 0.464 370 V N 0.088 119.898 119.914 -0.173 0.000 2.307 370 V HA -0.158 3.957 4.120 -0.007 0.000 0.245 370 V C 2.112 178.017 176.094 -0.315 0.000 1.045 370 V CA 1.582 63.734 62.300 -0.248 0.000 1.024 370 V CB -0.736 30.909 31.823 -0.298 0.000 0.651 370 V HN 0.266 nan 8.190 nan 0.000 0.449 371 F N 2.207 121.796 119.950 -0.602 0.000 2.171 371 F HA -0.212 4.310 4.527 -0.009 0.000 0.300 371 F C 2.400 177.991 175.800 -0.348 0.000 1.090 371 F CA 2.130 59.725 58.000 -0.675 0.000 1.293 371 F CB -0.232 38.080 39.000 -1.146 0.000 1.013 371 F HN 0.213 nan 8.300 nan 0.000 0.486 372 K N 0.576 120.828 120.400 -0.246 0.000 2.432 372 K HA -0.012 4.304 4.320 -0.007 0.000 0.196 372 K C 0.441 176.865 176.600 -0.292 0.000 1.038 372 K CA 0.143 56.295 56.287 -0.224 0.000 0.986 372 K CB -0.279 32.184 32.500 -0.063 0.000 0.782 372 K HN 0.158 nan 8.250 nan 0.000 0.485 373 R N 0.632 120.934 120.500 -0.329 0.000 2.543 373 R HA 0.087 4.422 4.340 -0.007 0.000 0.277 373 R C -0.504 175.606 176.300 -0.317 0.000 1.074 373 R CA -0.128 55.720 56.100 -0.421 0.000 1.076 373 R CB -0.098 29.951 30.300 -0.419 0.000 0.993 373 R HN 0.200 nan 8.270 nan 0.000 0.459 374 F N -0.371 119.470 119.950 -0.182 0.000 3.027 374 F HA -0.280 4.243 4.527 -0.007 0.000 0.276 374 F C 0.526 176.219 175.800 -0.177 0.000 0.967 374 F CA 0.172 58.076 58.000 -0.160 0.000 0.929 374 F CB -1.579 37.324 39.000 -0.163 0.000 0.873 374 F HN 0.610 nan 8.300 nan 0.000 0.787 375 N N 1.441 120.088 118.700 -0.088 0.000 2.374 375 N HA 0.032 4.768 4.740 -0.007 0.000 0.269 375 N C 1.011 176.526 175.510 0.009 0.000 1.310 375 N CA 0.823 53.818 53.050 -0.092 0.000 0.877 375 N CB 0.952 39.385 38.487 -0.088 0.000 1.096 375 N HN 0.307 nan 8.380 nan 0.000 0.484 376 S N 2.515 118.229 115.700 0.023 0.000 2.496 376 S HA 0.119 4.584 4.470 -0.007 0.000 0.224 376 S C 1.475 176.172 174.600 0.162 0.000 0.996 376 S CA 0.267 58.521 58.200 0.090 0.000 0.927 376 S CB -0.523 62.724 63.200 0.078 0.000 0.774 376 S HN 0.973 nan 8.310 nan 0.000 0.524 377 G N 1.597 110.500 108.800 0.172 0.000 2.179 377 G HA2 -0.242 3.713 3.960 -0.007 0.000 0.257 377 G HA3 -0.242 3.713 3.960 -0.007 0.000 0.257 377 G C 0.151 175.252 174.900 0.335 0.000 1.010 377 G CA 0.638 45.888 45.100 0.249 0.000 0.736 377 G HN 1.303 nan 8.290 nan 0.000 0.513 378 T N -3.989 110.745 114.554 0.300 0.000 2.907 378 T HA 0.580 4.925 4.350 -0.007 0.000 0.292 378 T C 0.118 175.079 174.700 0.436 0.000 1.043 378 T CA -0.138 62.162 62.100 0.332 0.000 1.003 378 T CB 2.015 71.029 68.868 0.244 0.000 1.084 378 T HN 1.359 nan 8.240 nan 0.000 0.483 379 Y N 1.366 121.833 120.300 0.278 0.000 3.001 379 Y HA -0.241 4.307 4.550 -0.003 0.000 0.199 379 Y C -0.453 175.655 175.900 0.348 0.000 1.320 379 Y CA -0.475 57.814 58.100 0.314 0.000 0.974 379 Y CB -1.166 37.520 38.460 0.375 0.000 1.291 379 Y HN 0.720 nan 8.280 nan 0.000 0.465 380 N N 3.834 122.800 118.700 0.443 0.000 2.406 380 N HA 0.086 4.822 4.740 -0.007 0.000 0.265 380 N C -0.504 175.146 175.510 0.234 0.000 1.203 380 N CA 0.394 53.642 53.050 0.330 0.000 0.945 380 N CB 0.504 39.162 38.487 0.286 0.000 1.165 380 N HN 0.378 nan 8.380 nan 0.000 0.485 381 N N 0.896 119.715 118.700 0.198 0.000 2.328 381 N HA 0.149 4.884 4.740 -0.007 0.000 0.299 381 N C -0.473 175.075 175.510 0.063 0.000 1.179 381 N CA -0.530 52.516 53.050 -0.006 0.000 0.793 381 N CB 1.697 39.961 38.487 -0.372 0.000 1.366 381 N HN 0.416 nan 8.380 nan 0.000 0.493 382 Q N 0.894 120.670 119.800 -0.039 0.000 2.322 382 Q HA 0.232 4.568 4.340 -0.007 0.000 0.256 382 Q C -1.241 174.658 176.000 -0.169 0.000 0.960 382 Q CA -0.482 55.332 55.803 0.017 0.000 0.934 382 Q CB 0.585 29.351 28.738 0.048 0.000 1.200 382 Q HN 0.452 nan 8.270 nan 0.000 0.435 383 W N 4.314 125.571 121.300 -0.073 0.000 2.365 383 W HA 0.404 5.058 4.660 -0.009 0.000 0.316 383 W C -0.288 176.047 176.519 -0.307 0.000 1.164 383 W CA -0.516 56.684 57.345 -0.240 0.000 1.204 383 W CB 1.165 30.390 29.460 -0.391 0.000 1.213 383 W HN 0.506 nan 8.180 nan 0.000 0.539 384 M N 4.330 123.854 119.600 -0.128 0.000 2.227 384 M HA 0.415 4.891 4.480 -0.007 0.000 0.335 384 M C -1.091 175.007 176.300 -0.337 0.000 1.053 384 M CA -0.606 54.520 55.300 -0.291 0.000 0.973 384 M CB 1.239 33.671 32.600 -0.279 0.000 1.623 384 M HN 0.103 nan 8.290 nan 0.000 0.434 385 I N 3.693 124.015 120.570 -0.412 0.000 2.382 385 I HA 0.343 4.508 4.170 -0.007 0.000 0.285 385 I C -0.657 175.244 176.117 -0.360 0.000 1.007 385 I CA -0.475 60.545 61.300 -0.467 0.000 1.142 385 I CB 1.349 39.025 38.000 -0.540 0.000 1.289 385 I HN 0.302 nan 8.210 nan 0.000 0.453 386 V N 4.946 124.646 119.914 -0.357 0.000 2.364 386 V HA 0.244 4.359 4.120 -0.007 0.000 0.272 386 V C -0.162 175.732 176.094 -0.333 0.000 1.036 386 V CA -0.411 61.660 62.300 -0.383 0.000 0.880 386 V CB 1.403 32.916 31.823 -0.516 0.000 0.991 386 V HN 0.597 nan 8.190 nan 0.000 0.460 387 D N 3.574 123.842 120.400 -0.220 0.000 2.428 387 D HA 0.211 4.846 4.640 -0.007 0.000 0.221 387 D C 0.559 176.869 176.300 0.015 0.000 1.123 387 D CA -0.155 53.795 54.000 -0.083 0.000 0.869 387 D CB 0.692 41.477 40.800 -0.025 0.000 1.032 387 D HN 0.544 nan 8.370 nan 0.000 0.506 388 Y N 2.313 122.683 120.300 0.118 0.000 2.421 388 Y HA -0.095 4.450 4.550 -0.008 0.000 0.292 388 Y C 2.173 178.290 175.900 0.362 0.000 1.136 388 Y CA 0.590 58.859 58.100 0.281 0.000 1.255 388 Y CB 0.363 38.954 38.460 0.218 0.000 0.991 388 Y HN 0.302 nan 8.280 nan 0.000 0.552 389 K N -0.189 120.416 120.400 0.341 0.000 2.211 389 K HA -0.150 4.165 4.320 -0.007 0.000 0.204 389 K C 1.898 178.631 176.600 0.221 0.000 1.047 389 K CA 1.104 57.541 56.287 0.250 0.000 0.935 389 K CB -0.164 32.419 32.500 0.139 0.000 0.728 389 K HN 0.230 nan 8.250 nan 0.000 0.452 390 A N 0.567 123.511 122.820 0.207 0.000 2.275 390 A HA 0.068 4.383 4.320 -0.007 0.000 0.212 390 A C 0.132 177.839 177.584 0.205 0.000 1.201 390 A CA -0.313 51.814 52.037 0.150 0.000 0.843 390 A CB -0.110 18.948 19.000 0.097 0.000 0.873 390 A HN 0.214 nan 8.150 nan 0.000 0.492 391 F N 0.443 120.490 119.950 0.161 0.000 2.411 391 F HA 0.566 5.089 4.527 -0.007 0.000 0.355 391 F C -0.590 175.187 175.800 -0.038 0.000 1.117 391 F CA -1.846 56.228 58.000 0.123 0.000 1.139 391 F CB 1.123 40.269 39.000 0.244 0.000 1.120 391 F HN -0.001 nan 8.300 nan 0.000 0.493 392 L N 9.716 130.441 121.223 -0.829 0.000 2.276 392 L HA 0.584 4.920 4.340 -0.007 0.000 0.286 392 L C -2.505 173.664 176.870 -1.167 0.000 1.024 392 L CA -2.510 51.866 54.840 -0.772 0.000 0.826 392 L CB 0.769 42.612 42.059 -0.360 0.000 1.211 392 L HN 0.399 nan 8.230 nan 0.000 0.422 393 P HA 0.111 nan 4.420 nan 0.000 0.260 393 P C -0.279 176.843 177.300 -0.296 0.000 1.172 393 P CA 0.636 63.365 63.100 -0.619 0.000 0.760 393 P CB 0.315 31.816 31.700 -0.331 0.000 0.773 394 N N -0.346 118.280 118.700 -0.123 0.000 2.972 394 N HA -0.137 4.599 4.740 -0.007 0.000 0.225 394 N C 0.706 176.180 175.510 -0.060 0.000 0.883 394 N CA 1.760 54.797 53.050 -0.021 0.000 1.010 394 N CB -1.918 36.592 38.487 0.040 0.000 1.052 394 N HN 0.602 nan 8.380 nan 0.000 0.598 395 G N 1.199 109.912 108.800 -0.145 0.000 2.537 395 G HA2 0.553 4.509 3.960 -0.007 0.000 0.273 395 G HA3 0.553 4.509 3.960 -0.007 0.000 0.273 395 G C -1.855 173.030 174.900 -0.025 0.000 1.189 395 G CA -0.437 44.596 45.100 -0.113 0.000 0.881 395 G HN 0.081 nan 8.290 nan 0.000 0.535 396 P HA 0.237 nan 4.420 nan 0.000 0.282 396 P C 0.147 177.269 177.300 -0.297 0.000 1.287 396 P CA -0.506 62.562 63.100 -0.054 0.000 0.792 396 P CB 0.933 32.593 31.700 -0.067 0.000 1.163 397 S N 0.983 116.354 115.700 -0.548 0.000 2.575 397 S HA 0.052 4.517 4.470 -0.007 0.000 0.295 397 S C -1.175 173.084 174.600 -0.568 0.000 1.267 397 S CA -0.777 56.742 58.200 -1.135 0.000 1.074 397 S CB -0.663 62.142 63.200 -0.658 0.000 0.829 397 S HN 0.306 nan 8.310 nan 0.000 0.497 398 P HA 0.254 nan 4.420 nan 0.000 0.255 398 P C 1.021 178.217 177.300 -0.174 0.000 1.248 398 P CA 0.731 63.686 63.100 -0.242 0.000 0.807 398 P CB -0.232 31.373 31.700 -0.159 0.000 1.150 399 G N 0.279 108.957 108.800 -0.203 0.000 2.363 399 G HA2 -0.243 3.712 3.960 -0.007 0.000 0.238 399 G HA3 -0.243 3.712 3.960 -0.007 0.000 0.238 399 G C 0.268 175.127 174.900 -0.067 0.000 1.062 399 G CA 0.413 45.446 45.100 -0.112 0.000 0.629 399 G HN 0.824 nan 8.290 nan 0.000 0.514 400 S N -1.324 114.339 115.700 -0.062 0.000 2.636 400 S HA 0.656 5.121 4.470 -0.007 0.000 0.268 400 S C 0.751 175.340 174.600 -0.018 0.000 1.159 400 S CA 0.437 58.618 58.200 -0.032 0.000 0.815 400 S CB 1.358 64.542 63.200 -0.027 0.000 1.130 400 S HN 2.157 nan 8.310 nan 0.000 0.471 401 R N -1.621 118.869 120.500 -0.017 0.000 3.953 401 R HA -0.221 4.115 4.340 -0.007 0.000 0.448 401 R C 0.480 176.773 176.300 -0.011 0.000 1.016 401 R CA 1.478 57.569 56.100 -0.015 0.000 1.398 401 R CB -3.015 27.283 30.300 -0.003 0.000 2.021 401 R HN 0.556 nan 8.270 nan 0.000 0.538 402 V N 0.556 120.479 119.914 0.016 0.000 2.323 402 V HA 0.030 4.146 4.120 -0.007 0.000 0.244 402 V C 1.288 177.329 176.094 -0.089 0.000 1.041 402 V CA 1.805 64.121 62.300 0.027 0.000 1.025 402 V CB -0.235 31.697 31.823 0.183 0.000 0.656 402 V HN 0.343 nan 8.190 nan 0.000 0.451 403 L N 0.172 121.328 121.223 -0.111 0.000 2.406 403 L HA 0.576 4.912 4.340 -0.007 0.000 0.272 403 L C -0.594 176.123 176.870 -0.254 0.000 0.980 403 L CA 0.233 54.934 54.840 -0.233 0.000 0.831 403 L CB 1.828 43.714 42.059 -0.288 0.000 1.253 403 L HN 0.014 nan 8.230 nan 0.000 0.406 404 T N 6.150 120.539 114.554 -0.276 0.000 2.779 404 T HA 0.605 4.950 4.350 -0.007 0.000 0.280 404 T C -0.366 174.156 174.700 -0.297 0.000 0.987 404 T CA -0.347 61.621 62.100 -0.221 0.000 0.966 404 T CB 1.089 69.878 68.868 -0.132 0.000 0.933 404 T HN 0.280 nan 8.240 nan 0.000 0.442 405 I N 4.014 124.422 120.570 -0.269 0.000 2.377 405 I HA 0.488 4.653 4.170 -0.007 0.000 0.293 405 I C -0.245 175.959 176.117 0.145 0.000 0.987 405 I CA -0.954 60.204 61.300 -0.236 0.000 1.185 405 I CB 1.429 39.075 38.000 -0.590 0.000 1.341 405 I HN 0.553 nan 8.210 nan 0.000 0.455 406 L N 6.485 127.826 121.223 0.196 0.000 2.385 406 L HA 0.533 4.869 4.340 -0.007 0.000 0.273 406 L C -0.691 176.423 176.870 0.408 0.000 0.990 406 L CA -0.247 54.788 54.840 0.325 0.000 0.821 406 L CB 1.920 44.163 42.059 0.308 0.000 1.279 406 L HN 0.590 nan 8.230 nan 0.000 0.412 407 E N 4.375 124.848 120.200 0.455 0.000 2.199 407 E HA 0.297 4.643 4.350 -0.007 0.000 0.265 407 E C -1.558 175.235 176.600 0.322 0.000 0.882 407 E CA -0.585 56.061 56.400 0.410 0.000 0.759 407 E CB 2.281 32.292 29.700 0.519 0.000 1.148 407 E HN 0.487 nan 8.360 nan 0.000 0.412 408 Q N 4.805 124.803 119.800 0.329 0.000 2.333 408 Q HA 0.536 4.871 4.340 -0.007 0.000 0.267 408 Q C -1.002 175.128 176.000 0.217 0.000 1.012 408 Q CA -0.550 55.422 55.803 0.281 0.000 0.824 408 Q CB 1.084 30.062 28.738 0.401 0.000 1.290 408 Q HN 0.685 nan 8.270 nan 0.000 0.449 409 I N -0.279 120.377 120.570 0.142 0.000 3.239 409 I HA 0.701 4.867 4.170 -0.007 0.000 0.314 409 I C -2.642 173.523 176.117 0.079 0.000 1.126 409 I CA -3.417 57.946 61.300 0.105 0.000 0.973 409 I CB 2.069 40.095 38.000 0.043 0.000 1.252 409 I HN 0.391 nan 8.210 nan 0.000 0.463 410 P HA 0.157 nan 4.420 nan 0.000 0.267 410 P C 0.664 177.941 177.300 -0.038 0.000 1.209 410 P CA 1.038 64.210 63.100 0.121 0.000 0.763 410 P CB 0.593 32.429 31.700 0.226 0.000 0.816 411 G N 2.299 110.990 108.800 -0.181 0.000 2.184 411 G HA2 -0.282 3.673 3.960 -0.007 0.000 0.264 411 G HA3 -0.282 3.673 3.960 -0.007 0.000 0.264 411 G C -0.015 174.666 174.900 -0.364 0.000 0.975 411 G CA 0.284 45.028 45.100 -0.593 0.000 0.642 411 G HN 0.608 nan 8.290 nan 0.000 0.536 412 M N 0.418 119.910 119.600 -0.179 0.000 2.255 412 M HA 0.581 5.056 4.480 -0.007 0.000 0.275 412 M C -1.667 174.612 176.300 -0.035 0.000 1.050 412 M CA -0.605 54.626 55.300 -0.115 0.000 0.978 412 M CB 2.260 34.801 32.600 -0.098 0.000 1.761 412 M HN 0.035 nan 8.290 nan 0.000 0.479 413 V N 5.205 125.096 119.914 -0.038 0.000 2.531 413 V HA 0.617 4.733 4.120 -0.007 0.000 0.301 413 V C -0.786 175.282 176.094 -0.044 0.000 1.034 413 V CA -0.643 61.668 62.300 0.019 0.000 0.865 413 V CB 2.095 33.939 31.823 0.036 0.000 0.995 413 V HN 0.677 nan 8.190 nan 0.000 0.424 414 V N 5.583 125.458 119.914 -0.066 0.000 2.555 414 V HA 0.651 4.767 4.120 -0.007 0.000 0.302 414 V C -0.446 175.472 176.094 -0.294 0.000 1.038 414 V CA -0.563 61.548 62.300 -0.315 0.000 0.887 414 V CB 2.096 33.544 31.823 -0.624 0.000 0.991 414 V HN 0.601 nan 8.190 nan 0.000 0.434 415 V N 3.160 122.897 119.914 -0.295 0.000 2.638 415 V HA 0.938 5.054 4.120 -0.007 0.000 0.306 415 V C -0.063 175.980 176.094 -0.085 0.000 1.052 415 V CA -0.429 61.823 62.300 -0.080 0.000 0.885 415 V CB 1.715 33.535 31.823 -0.006 0.000 0.999 415 V HN 1.074 nan 8.190 nan 0.000 0.424 416 A N 2.402 125.295 122.820 0.123 0.000 2.515 416 A HA 0.686 5.002 4.320 -0.007 0.000 0.298 416 A C -1.086 176.528 177.584 0.050 0.000 1.059 416 A CA -0.570 51.541 52.037 0.124 0.000 0.698 416 A CB 1.644 20.823 19.000 0.298 0.000 1.289 416 A HN 0.765 nan 8.150 nan 0.000 0.404 417 D N 1.274 121.677 120.400 0.006 0.000 2.343 417 D HA 0.179 4.814 4.640 -0.007 0.000 0.255 417 D C -0.128 176.138 176.300 -0.056 0.000 1.187 417 D CA 0.218 54.192 54.000 -0.044 0.000 0.875 417 D CB 0.748 41.532 40.800 -0.026 0.000 1.136 417 D HN 0.378 nan 8.370 nan 0.000 0.469 418 K N 2.881 123.189 120.400 -0.153 0.000 2.537 418 K HA 0.093 4.409 4.320 -0.007 0.000 0.206 418 K C 1.262 177.813 176.600 -0.082 0.000 1.041 418 K CA -0.171 56.015 56.287 -0.168 0.000 1.090 418 K CB 0.639 32.851 32.500 -0.481 0.000 0.833 418 K HN 0.382 nan 8.250 nan 0.000 0.493 419 T N 1.323 115.861 114.554 -0.027 0.000 2.684 419 T HA -0.195 4.151 4.350 -0.007 0.000 0.267 419 T C 1.982 176.784 174.700 0.169 0.000 1.036 419 T CA 1.867 64.019 62.100 0.085 0.000 1.148 419 T CB 0.002 68.901 68.868 0.053 0.000 0.863 419 T HN 0.370 nan 8.240 nan 0.000 0.436 420 A N 1.423 124.295 122.820 0.086 0.000 1.908 420 A HA -0.170 4.145 4.320 -0.007 0.000 0.218 420 A C 2.199 179.861 177.584 0.130 0.000 1.181 420 A CA 2.209 54.302 52.037 0.093 0.000 0.627 420 A CB -0.679 18.350 19.000 0.050 0.000 0.818 420 A HN 0.609 nan 8.150 nan 0.000 0.445 421 E N -0.314 119.951 120.200 0.109 0.000 2.072 421 E HA -0.176 4.169 4.350 -0.007 0.000 0.191 421 E C 1.792 178.453 176.600 0.100 0.000 0.985 421 E CA 1.373 57.838 56.400 0.108 0.000 0.801 421 E CB -0.431 29.352 29.700 0.139 0.000 0.750 421 E HN 0.379 nan 8.360 nan 0.000 0.452 422 L N -0.136 121.155 121.223 0.112 0.000 2.012 422 L HA -0.178 4.158 4.340 -0.007 0.000 0.210 422 L C 2.026 178.916 176.870 0.034 0.000 1.073 422 L CA 1.941 56.818 54.840 0.062 0.000 0.748 422 L CB -0.857 41.217 42.059 0.024 0.000 0.891 422 L HN 0.288 nan 8.230 nan 0.000 0.431 423 Y N -0.366 119.957 120.300 0.038 0.000 2.314 423 Y HA -0.175 4.371 4.550 -0.007 0.000 0.293 423 Y C 2.671 178.597 175.900 0.043 0.000 1.129 423 Y CA 1.763 59.891 58.100 0.046 0.000 1.201 423 Y CB -0.146 38.337 38.460 0.039 0.000 0.999 423 Y HN 0.221 nan 8.280 nan 0.000 0.541 424 K N -0.072 120.436 120.400 0.179 0.000 2.001 424 K HA -0.161 4.155 4.320 -0.007 0.000 0.208 424 K C 2.083 178.734 176.600 0.085 0.000 1.048 424 K CA 2.004 58.359 56.287 0.114 0.000 0.932 424 K CB -0.336 32.220 32.500 0.093 0.000 0.715 424 K HN 0.387 nan 8.250 nan 0.000 0.437 425 T N -2.283 112.308 114.554 0.062 0.000 3.043 425 T HA -0.051 4.294 4.350 -0.007 0.000 0.263 425 T C 1.114 175.908 174.700 0.157 0.000 1.094 425 T CA 1.547 63.688 62.100 0.069 0.000 1.127 425 T CB -0.449 68.376 68.868 -0.072 0.000 0.905 425 T HN 0.541 nan 8.240 nan 0.000 0.490 426 T N -1.910 112.698 114.554 0.091 0.000 6.412 426 T HA -0.229 4.117 4.350 -0.007 0.000 0.279 426 T C -0.017 174.779 174.700 0.160 0.000 2.177 426 T CA 1.232 63.376 62.100 0.073 0.000 3.599 426 T CB -3.119 65.789 68.868 0.066 0.000 1.259 426 T HN 1.307 nan 8.240 nan 0.000 1.146 427 Y N -2.184 118.095 120.300 -0.035 0.000 2.609 427 Y HA 0.687 5.233 4.550 -0.008 0.000 0.336 427 Y C -1.457 174.455 175.900 0.020 0.000 1.129 427 Y CA -2.538 55.541 58.100 -0.036 0.000 1.040 427 Y CB 0.727 39.146 38.460 -0.069 0.000 1.310 427 Y HN 0.344 nan 8.280 nan 0.000 0.460 428 W N 3.878 125.052 121.300 -0.210 0.000 2.554 428 W HA 0.825 5.480 4.660 -0.008 0.000 0.324 428 W C -1.618 174.749 176.519 -0.253 0.000 1.018 428 W CA -0.957 56.183 57.345 -0.342 0.000 1.243 428 W CB 1.968 31.247 29.460 -0.301 0.000 1.345 428 W HN 1.063 nan 8.180 nan 0.000 0.441 429 A N 3.636 126.081 122.820 -0.625 0.000 2.312 429 A HA 0.668 4.984 4.320 -0.007 0.000 0.326 429 A C -0.865 176.297 177.584 -0.704 0.000 1.172 429 A CA -0.394 51.252 52.037 -0.653 0.000 0.821 429 A CB 1.714 20.278 19.000 -0.727 0.000 1.166 429 A HN 0.432 nan 8.150 nan 0.000 0.493 430 S N 0.257 115.671 115.700 -0.476 0.000 2.538 430 S HA 0.697 5.162 4.470 -0.007 0.000 0.288 430 S C -1.257 173.164 174.600 -0.298 0.000 1.108 430 S CA -0.398 57.520 58.200 -0.472 0.000 0.971 430 S CB 0.616 63.736 63.200 -0.133 0.000 1.041 430 S HN 1.138 nan 8.310 nan 0.000 0.483 431 Y N 2.533 122.756 120.300 -0.129 0.000 3.034 431 Y HA 0.488 5.033 4.550 -0.008 0.000 0.235 431 Y C 0.301 176.053 175.900 -0.248 0.000 0.928 431 Y CA -1.033 56.945 58.100 -0.203 0.000 1.130 431 Y CB -0.952 37.434 38.460 -0.123 0.000 1.239 431 Y HN 0.625 nan 8.280 nan 0.000 0.667 432 N N 0.672 119.274 118.700 -0.163 0.000 2.878 432 N HA -0.183 4.552 4.740 -0.007 0.000 0.247 432 N C -0.724 174.788 175.510 0.004 0.000 1.021 432 N CA 1.302 54.298 53.050 -0.090 0.000 0.873 432 N CB -1.036 37.368 38.487 -0.139 0.000 1.128 432 N HN 0.676 nan 8.380 nan 0.000 0.571 433 I N 1.501 122.093 120.570 0.036 0.000 2.466 433 I HA 0.305 4.471 4.170 -0.007 0.000 0.289 433 I C -2.180 174.113 176.117 0.293 0.000 1.026 433 I CA -1.873 59.551 61.300 0.207 0.000 1.078 433 I CB 2.415 40.634 38.000 0.364 0.000 1.249 433 I HN -0.270 nan 8.210 nan 0.000 0.429 434 P HA -0.089 nan 4.420 nan 0.000 0.266 434 P C -0.253 177.125 177.300 0.130 0.000 1.195 434 P CA 0.254 63.490 63.100 0.226 0.000 0.768 434 P CB 0.767 32.597 31.700 0.217 0.000 0.838 435 Y N 3.281 123.398 120.300 -0.304 0.000 2.347 435 Y HA 0.193 4.738 4.550 -0.008 0.000 0.294 435 Y C 0.645 176.200 175.900 -0.574 0.000 1.117 435 Y CA 0.374 57.917 58.100 -0.928 0.000 1.184 435 Y CB -0.214 37.802 38.460 -0.741 0.000 1.047 435 Y HN 0.061 nan 8.280 nan 0.000 0.546 436 F N 2.659 122.524 119.950 -0.141 0.000 2.506 436 F HA 0.102 4.624 4.527 -0.008 0.000 0.371 436 F C 1.446 177.166 175.800 -0.134 0.000 1.078 436 F CA -0.087 57.808 58.000 -0.175 0.000 1.195 436 F CB 0.750 39.774 39.000 0.040 0.000 1.099 436 F HN 0.166 nan 8.300 nan 0.000 0.548 437 E N 0.934 121.104 120.200 -0.050 0.000 2.110 437 E HA -0.202 4.144 4.350 -0.007 0.000 0.193 437 E C 2.228 178.879 176.600 0.086 0.000 0.988 437 E CA 1.873 58.248 56.400 -0.042 0.000 0.804 437 E CB -0.232 29.383 29.700 -0.141 0.000 0.745 437 E HN 0.823 nan 8.360 nan 0.000 0.458 438 T N -0.610 113.994 114.554 0.083 0.000 2.746 438 T HA -0.125 4.220 4.350 -0.007 0.000 0.267 438 T C 2.176 176.938 174.700 0.103 0.000 1.039 438 T CA 1.272 63.413 62.100 0.069 0.000 1.142 438 T CB -0.627 68.250 68.868 0.017 0.000 0.866 438 T HN -0.021 nan 8.240 nan 0.000 0.444 439 V N 0.654 120.663 119.914 0.159 0.000 2.358 439 V HA 0.013 4.129 4.120 -0.007 0.000 0.246 439 V C 2.214 178.413 176.094 0.176 0.000 1.047 439 V CA 1.621 64.019 62.300 0.164 0.000 1.035 439 V CB -1.041 30.928 31.823 0.244 0.000 0.658 439 V HN 0.454 nan 8.190 nan 0.000 0.452 440 F N 2.049 122.030 119.950 0.052 0.000 2.102 440 F HA -0.187 4.336 4.527 -0.007 0.000 0.298 440 F C 2.241 178.059 175.800 0.030 0.000 1.105 440 F CA 2.061 60.087 58.000 0.044 0.000 1.239 440 F CB -0.366 38.645 39.000 0.018 0.000 0.991 440 F HN 0.194 nan 8.300 nan 0.000 0.474 441 N N 0.598 119.508 118.700 0.349 0.000 2.142 441 N HA -0.091 4.645 4.740 -0.007 0.000 0.186 441 N C 1.946 177.501 175.510 0.075 0.000 1.023 441 N CA 1.542 54.718 53.050 0.211 0.000 0.852 441 N CB -0.942 37.636 38.487 0.151 0.000 0.998 441 N HN 0.381 nan 8.380 nan 0.000 0.424 442 A N 0.337 123.188 122.820 0.052 0.000 2.015 442 A HA -0.064 4.251 4.320 -0.007 0.000 0.219 442 A C 1.895 179.455 177.584 -0.040 0.000 1.163 442 A CA 1.641 53.681 52.037 0.005 0.000 0.646 442 A CB -0.483 18.519 19.000 0.003 0.000 0.806 442 A HN 0.399 nan 8.150 nan 0.000 0.448 443 S N -2.009 113.659 115.700 -0.053 0.000 2.597 443 S HA 0.427 4.893 4.470 -0.007 0.000 0.224 443 S C 1.149 175.663 174.600 -0.143 0.000 0.955 443 S CA 0.743 58.877 58.200 -0.111 0.000 0.933 443 S CB -0.274 62.874 63.200 -0.087 0.000 0.788 443 S HN 1.839 nan 8.310 nan 0.000 0.488 444 G N 1.166 109.893 108.800 -0.121 0.000 2.147 444 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.244 444 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.244 444 G C 0.426 175.217 174.900 -0.182 0.000 1.005 444 G CA 0.412 45.438 45.100 -0.123 0.000 0.713 444 G HN 0.529 nan 8.290 nan 0.000 0.515 445 L N -0.462 120.579 121.223 -0.303 0.000 2.313 445 L HA 0.003 4.338 4.340 -0.007 0.000 0.214 445 L C 2.943 179.717 176.870 -0.161 0.000 1.119 445 L CA 1.071 55.621 54.840 -0.484 0.000 0.809 445 L CB -0.270 41.041 42.059 -1.246 0.000 0.933 445 L HN 0.237 nan 8.230 nan 0.000 0.449 446 Q N 0.064 119.924 119.800 0.101 0.000 2.096 446 Q HA -0.192 4.144 4.340 -0.007 0.000 0.204 446 Q C 2.430 178.480 176.000 0.083 0.000 0.982 446 Q CA 1.769 57.719 55.803 0.245 0.000 0.850 446 Q CB -0.337 28.529 28.738 0.213 0.000 0.901 446 Q HN 0.534 nan 8.270 nan 0.000 0.422 447 A N 0.583 123.395 122.820 -0.014 0.000 1.972 447 A HA -0.098 4.217 4.320 -0.007 0.000 0.219 447 A C 2.166 179.667 177.584 -0.138 0.000 1.169 447 A CA 0.942 52.938 52.037 -0.069 0.000 0.635 447 A CB -0.475 18.473 19.000 -0.088 0.000 0.810 447 A HN 0.297 nan 8.150 nan 0.000 0.446 448 L N -1.003 120.093 121.223 -0.212 0.000 2.209 448 L HA -0.051 4.284 4.340 -0.007 0.000 0.207 448 L C 2.395 179.209 176.870 -0.093 0.000 1.094 448 L CA 0.352 54.954 54.840 -0.397 0.000 0.790 448 L CB -0.352 41.107 42.059 -1.000 0.000 0.932 448 L HN 0.205 nan 8.230 nan 0.000 0.447 449 V N 0.492 120.473 119.914 0.112 0.000 2.295 449 V HA -0.302 3.813 4.120 -0.007 0.000 0.246 449 V C 2.822 179.020 176.094 0.174 0.000 1.049 449 V CA 1.940 64.412 62.300 0.286 0.000 1.024 449 V CB -0.855 31.171 31.823 0.338 0.000 0.648 449 V HN 0.473 nan 8.190 nan 0.000 0.447 450 A N -0.734 122.136 122.820 0.082 0.000 1.908 450 A HA -0.339 3.977 4.320 -0.007 0.000 0.218 450 A C 2.266 179.837 177.584 -0.021 0.000 1.181 450 A CA 2.433 54.489 52.037 0.032 0.000 0.627 450 A CB -0.516 18.487 19.000 0.004 0.000 0.818 450 A HN 0.649 nan 8.150 nan 0.000 0.445 451 Q N -2.579 117.144 119.800 -0.128 0.000 2.163 451 Q HA -0.054 4.282 4.340 -0.007 0.000 0.198 451 Q C 1.370 177.203 176.000 -0.280 0.000 0.954 451 Q CA 1.322 56.934 55.803 -0.319 0.000 0.851 451 Q CB -0.034 28.332 28.738 -0.619 0.000 0.928 451 Q HN 0.797 nan 8.270 nan 0.000 0.459 452 Y N -1.329 119.073 120.300 0.170 0.000 2.430 452 Y HA 0.336 4.882 4.550 -0.007 0.000 0.254 452 Y C 1.064 177.175 175.900 0.353 0.000 1.088 452 Y CA -0.189 58.098 58.100 0.313 0.000 1.267 452 Y CB 1.583 40.315 38.460 0.453 0.000 1.204 452 Y HN 0.324 nan 8.280 nan 0.000 0.515 453 G N 0.843 109.911 108.800 0.447 0.000 2.484 453 G HA2 -0.290 3.665 3.960 -0.007 0.000 0.225 453 G HA3 -0.290 3.665 3.960 -0.007 0.000 0.225 453 G C -0.007 175.142 174.900 0.416 0.000 1.250 453 G CA 0.106 45.421 45.100 0.360 0.000 0.926 453 G HN 0.137 nan 8.290 nan 0.000 0.581 454 D N -0.549 120.045 120.400 0.323 0.000 2.218 454 D HA -0.043 4.592 4.640 -0.007 0.000 0.204 454 D C 1.826 178.282 176.300 0.260 0.000 0.976 454 D CA 1.607 55.759 54.000 0.253 0.000 0.853 454 D CB -0.191 40.712 40.800 0.171 0.000 0.939 454 D HN 0.430 nan 8.370 nan 0.000 0.481 455 W N 0.231 121.588 121.300 0.095 0.000 2.313 455 W HA -0.224 4.431 4.660 -0.009 0.000 0.293 455 W C 1.322 177.687 176.519 -0.257 0.000 1.216 455 W CA 1.277 58.568 57.345 -0.090 0.000 1.223 455 W CB -0.350 29.054 29.460 -0.093 0.000 1.138 455 W HN -0.085 nan 8.180 nan 0.000 0.535 456 F N -0.852 119.336 119.950 0.396 0.000 2.727 456 F HA 0.181 4.703 4.527 -0.008 0.000 0.302 456 F C 1.437 177.438 175.800 0.335 0.000 1.097 456 F CA 0.275 58.447 58.000 0.287 0.000 1.330 456 F CB -0.476 38.678 39.000 0.257 0.000 1.084 456 F HN -0.396 nan 8.300 nan 0.000 0.578 457 S N -0.349 115.596 115.700 0.409 0.000 2.528 457 S HA -0.016 4.449 4.470 -0.007 0.000 0.277 457 S C 1.171 175.963 174.600 0.321 0.000 1.297 457 S CA -0.481 57.943 58.200 0.372 0.000 1.052 457 S CB 0.353 63.682 63.200 0.215 0.000 0.917 457 S HN 0.415 nan 8.310 nan 0.000 0.492 458 Y N 4.085 124.559 120.300 0.290 0.000 2.114 458 Y HA -0.198 4.347 4.550 -0.008 0.000 0.282 458 Y C 2.564 178.572 175.900 0.180 0.000 1.165 458 Y CA 2.636 60.890 58.100 0.258 0.000 1.148 458 Y CB -0.376 38.147 38.460 0.106 0.000 0.972 458 Y HN 0.862 nan 8.280 nan 0.000 0.504 459 T N -3.586 110.997 114.554 0.049 0.000 3.037 459 T HA 0.109 4.455 4.350 -0.007 0.000 0.252 459 T C 1.376 176.025 174.700 -0.084 0.000 1.073 459 T CA 0.526 62.600 62.100 -0.043 0.000 1.091 459 T CB 0.013 68.917 68.868 0.060 0.000 0.935 459 T HN 0.192 nan 8.240 nan 0.000 0.488 460 K N 1.553 121.928 120.400 -0.042 0.000 2.358 460 K HA 0.225 4.541 4.320 -0.007 0.000 0.197 460 K C 0.332 176.887 176.600 -0.075 0.000 1.025 460 K CA -0.278 55.988 56.287 -0.034 0.000 1.104 460 K CB 0.187 32.706 32.500 0.033 0.000 0.855 460 K HN 0.629 nan 8.250 nan 0.000 0.531 461 N N 0.393 118.994 118.700 -0.164 0.000 2.371 461 N HA 0.009 4.745 4.740 -0.007 0.000 0.243 461 N C -2.169 173.165 175.510 -0.293 0.000 1.287 461 N CA -1.009 51.889 53.050 -0.254 0.000 0.911 461 N CB 0.348 38.581 38.487 -0.422 0.000 1.142 461 N HN -0.331 nan 8.380 nan 0.000 0.451 462 P HA -0.172 nan 4.420 nan 0.000 0.216 462 P C 0.977 178.124 177.300 -0.255 0.000 1.153 462 P CA 1.603 64.601 63.100 -0.171 0.000 0.858 462 P CB 0.128 31.782 31.700 -0.077 0.000 0.789 463 R N -0.768 119.502 120.500 -0.384 0.000 2.073 463 R HA 0.027 4.362 4.340 -0.007 0.000 0.229 463 R C 2.332 178.322 176.300 -0.516 0.000 1.120 463 R CA 1.278 57.112 56.100 -0.443 0.000 0.967 463 R CB -1.023 29.061 30.300 -0.360 0.000 0.862 463 R HN 0.115 nan 8.270 nan 0.000 0.436 464 A N 1.955 124.227 122.820 -0.914 0.000 1.892 464 A HA -0.235 4.081 4.320 -0.007 0.000 0.218 464 A C 1.944 179.366 177.584 -0.269 0.000 1.188 464 A CA 1.599 53.162 52.037 -0.790 0.000 0.631 464 A CB -0.360 18.140 19.000 -0.834 0.000 0.822 464 A HN 0.181 nan 8.150 nan 0.000 0.447 465 K N -0.717 119.536 120.400 -0.244 0.000 2.057 465 K HA -0.085 4.230 4.320 -0.007 0.000 0.207 465 K C 1.928 178.463 176.600 -0.109 0.000 1.049 465 K CA 1.545 57.755 56.287 -0.129 0.000 0.931 465 K CB -0.421 32.019 32.500 -0.099 0.000 0.714 465 K HN 0.591 nan 8.250 nan 0.000 0.440 466 I N 0.169 120.643 120.570 -0.160 0.000 2.202 466 I HA -0.247 3.918 4.170 -0.007 0.000 0.242 466 I C 2.174 178.182 176.117 -0.183 0.000 1.091 466 I CA 1.320 62.516 61.300 -0.173 0.000 1.368 466 I CB -0.316 37.568 38.000 -0.194 0.000 1.058 466 I HN 0.025 nan 8.210 nan 0.000 0.410 467 F N 0.913 120.776 119.950 -0.146 0.000 2.095 467 F HA -0.314 4.208 4.527 -0.008 0.000 0.298 467 F C 2.770 178.411 175.800 -0.264 0.000 1.104 467 F CA 1.397 59.291 58.000 -0.177 0.000 1.232 467 F CB -0.424 38.534 39.000 -0.070 0.000 0.987 467 F HN 0.065 nan 8.300 nan 0.000 0.475 468 Q N -0.364 119.461 119.800 0.042 0.000 2.135 468 Q HA -0.244 4.091 4.340 -0.007 0.000 0.204 468 Q C 2.237 178.192 176.000 -0.075 0.000 0.981 468 Q CA 1.589 57.391 55.803 -0.002 0.000 0.856 468 Q CB -0.232 28.530 28.738 0.039 0.000 0.902 468 Q HN 0.346 nan 8.270 nan 0.000 0.425 469 R N 0.015 120.467 120.500 -0.080 0.000 2.080 469 R HA -0.094 4.242 4.340 -0.007 0.000 0.222 469 R C 0.556 176.784 176.300 -0.120 0.000 1.107 469 R CA 1.419 57.467 56.100 -0.087 0.000 0.980 469 R CB 0.398 30.649 30.300 -0.082 0.000 0.879 469 R HN 0.190 nan 8.270 nan 0.000 0.439 470 D N -0.424 119.886 120.400 -0.149 0.000 2.449 470 D HA -0.056 4.580 4.640 -0.007 0.000 0.210 470 D C 1.635 177.841 176.300 -0.157 0.000 1.094 470 D CA 0.246 54.143 54.000 -0.172 0.000 0.846 470 D CB 0.422 41.072 40.800 -0.250 0.000 1.003 470 D HN 0.284 nan 8.370 nan 0.000 0.504 471 Q N 1.354 121.040 119.800 -0.189 0.000 2.112 471 Q HA -0.184 4.152 4.340 -0.007 0.000 0.206 471 Q C 1.801 177.690 176.000 -0.185 0.000 0.987 471 Q CA 2.393 58.061 55.803 -0.226 0.000 0.858 471 Q CB -1.039 27.318 28.738 -0.635 0.000 0.905 471 Q HN 0.157 nan 8.270 nan 0.000 0.420 472 S N 0.379 115.970 115.700 -0.181 0.000 2.469 472 S HA -0.048 4.417 4.470 -0.007 0.000 0.238 472 S C 1.762 176.320 174.600 -0.070 0.000 0.998 472 S CA 0.937 59.075 58.200 -0.105 0.000 0.957 472 S CB -0.577 62.575 63.200 -0.081 0.000 0.764 472 S HN 0.470 nan 8.310 nan 0.000 0.514 473 L N 1.671 122.845 121.223 -0.082 0.000 2.465 473 L HA 0.194 4.530 4.340 -0.007 0.000 0.224 473 L C 1.253 178.094 176.870 -0.048 0.000 1.145 473 L CA 0.189 54.989 54.840 -0.067 0.000 0.834 473 L CB -0.459 41.544 42.059 -0.094 0.000 0.944 473 L HN 0.377 nan 8.230 nan 0.000 0.451 474 V N 0.778 120.667 119.914 -0.042 0.000 2.370 474 V HA 0.054 4.170 4.120 -0.007 0.000 0.257 474 V C 1.019 177.115 176.094 0.003 0.000 1.064 474 V CA -0.026 62.266 62.300 -0.013 0.000 0.975 474 V CB 0.360 32.187 31.823 0.006 0.000 1.067 474 V HN 0.544 nan 8.190 nan 0.000 0.485 475 E N 3.347 123.553 120.200 0.010 0.000 2.511 475 E HA 0.302 4.648 4.350 -0.007 0.000 0.209 475 E C -0.146 176.481 176.600 0.044 0.000 0.986 475 E CA 0.090 56.507 56.400 0.029 0.000 0.974 475 E CB 0.457 30.171 29.700 0.023 0.000 1.030 475 E HN 0.849 nan 8.360 nan 0.000 0.490 476 D N -1.381 119.040 120.400 0.036 0.000 2.809 476 D HA 0.062 4.698 4.640 -0.007 0.000 0.336 476 D C 0.670 176.992 176.300 0.037 0.000 1.367 476 D CA -0.753 53.272 54.000 0.042 0.000 0.815 476 D CB 0.029 40.849 40.800 0.034 0.000 1.381 476 D HN -0.217 nan 8.370 nan 0.000 0.471 477 M N 0.186 119.810 119.600 0.040 0.000 2.117 477 M HA -0.061 4.415 4.480 -0.007 0.000 0.262 477 M C 0.588 176.903 176.300 0.025 0.000 1.065 477 M CA 1.619 56.942 55.300 0.039 0.000 1.114 477 M CB -0.907 31.718 32.600 0.041 0.000 1.361 477 M HN 0.468 nan 8.290 nan 0.000 0.408 478 D N 0.311 120.720 120.400 0.016 0.000 2.183 478 D HA 0.004 4.639 4.640 -0.007 0.000 0.203 478 D C 1.981 178.279 176.300 -0.005 0.000 0.969 478 D CA 1.249 55.251 54.000 0.003 0.000 0.842 478 D CB -0.162 40.637 40.800 -0.002 0.000 0.957 478 D HN 0.290 nan 8.370 nan 0.000 0.484 479 A N 0.964 123.783 122.820 -0.001 0.000 1.930 479 A HA -0.161 4.154 4.320 -0.007 0.000 0.217 479 A C 2.146 179.729 177.584 -0.001 0.000 1.175 479 A CA 1.467 53.498 52.037 -0.010 0.000 0.627 479 A CB -0.460 18.534 19.000 -0.010 0.000 0.815 479 A HN 0.129 nan 8.150 nan 0.000 0.443 480 M N 0.081 119.692 119.600 0.018 0.000 2.080 480 M HA -0.115 4.361 4.480 -0.007 0.000 0.260 480 M C 1.926 178.247 176.300 0.035 0.000 1.068 480 M CA 1.947 57.270 55.300 0.038 0.000 1.109 480 M CB -0.775 31.856 32.600 0.051 0.000 1.342 480 M HN 0.123 nan 8.290 nan 0.000 0.405 481 V N 0.167 120.092 119.914 0.017 0.000 2.282 481 V HA -0.339 3.777 4.120 -0.007 0.000 0.249 481 V C 2.571 178.663 176.094 -0.003 0.000 1.057 481 V CA 2.446 64.748 62.300 0.004 0.000 1.032 481 V CB -0.928 30.890 31.823 -0.008 0.000 0.645 481 V HN 0.538 nan 8.190 nan 0.000 0.447 482 R N -0.684 119.808 120.500 -0.014 0.000 2.073 482 R HA -0.163 4.172 4.340 -0.007 0.000 0.234 482 R C 2.278 178.584 176.300 0.010 0.000 1.134 482 R CA 1.789 57.876 56.100 -0.022 0.000 0.952 482 R CB -0.354 29.922 30.300 -0.041 0.000 0.850 482 R HN 0.438 nan 8.270 nan 0.000 0.433 483 L N 0.492 121.716 121.223 0.002 0.000 2.093 483 L HA -0.121 4.214 4.340 -0.007 0.000 0.208 483 L C 1.994 178.912 176.870 0.080 0.000 1.085 483 L CA 1.669 56.514 54.840 0.009 0.000 0.755 483 L CB -0.248 41.810 42.059 -0.002 0.000 0.904 483 L HN 0.205 nan 8.230 nan 0.000 0.435 484 M N -0.897 118.759 119.600 0.094 0.000 2.229 484 M HA -0.066 4.410 4.480 -0.007 0.000 0.264 484 M C 1.777 178.126 176.300 0.081 0.000 1.063 484 M CA 1.073 56.439 55.300 0.110 0.000 1.114 484 M CB -1.139 31.522 32.600 0.102 0.000 1.387 484 M HN 0.182 nan 8.290 nan 0.000 0.420 485 R N -0.393 120.135 120.500 0.046 0.000 2.323 485 R HA 0.040 4.375 4.340 -0.007 0.000 0.198 485 R C -0.137 176.180 176.300 0.027 0.000 0.988 485 R CA -0.073 56.033 56.100 0.009 0.000 1.041 485 R CB -1.283 28.984 30.300 -0.054 0.000 0.926 485 R HN 0.289 nan 8.270 nan 0.000 0.476 486 Y N 2.146 122.409 120.300 -0.063 0.000 2.537 486 Y HA 0.117 4.663 4.550 -0.007 0.000 0.339 486 Y C -0.354 175.514 175.900 -0.053 0.000 1.066 486 Y CA -0.553 57.503 58.100 -0.072 0.000 1.357 486 Y CB 0.115 38.516 38.460 -0.097 0.000 1.175 486 Y HN -0.118 nan 8.280 nan 0.000 0.525 487 N N 5.099 123.453 118.700 -0.577 0.000 2.549 487 N HA 0.134 4.869 4.740 -0.007 0.000 0.290 487 N C -2.087 173.164 175.510 -0.432 0.000 1.122 487 N CA -0.415 52.309 53.050 -0.543 0.000 0.885 487 N CB 1.174 39.532 38.487 -0.215 0.000 1.455 487 N HN 0.727 nan 8.380 nan 0.000 0.521 488 D N 3.172 123.270 120.400 -0.503 0.000 2.879 488 D HA 0.125 4.761 4.640 -0.007 0.000 0.351 488 D C 0.946 177.130 176.300 -0.193 0.000 1.239 488 D CA -0.501 53.377 54.000 -0.204 0.000 0.771 488 D CB -0.397 40.395 40.800 -0.013 0.000 1.176 488 D HN 0.439 nan 8.370 nan 0.000 0.496 489 F N -0.461 119.353 119.950 -0.227 0.000 2.365 489 F HA 0.078 4.601 4.527 -0.006 0.000 0.300 489 F C 1.217 176.905 175.800 -0.187 0.000 1.090 489 F CA 0.493 58.386 58.000 -0.177 0.000 1.408 489 F CB -0.551 38.357 39.000 -0.153 0.000 1.060 489 F HN 0.074 nan 8.300 nan 0.000 0.534 490 L N -0.225 120.299 121.223 -1.165 0.000 2.201 490 L HA -0.126 4.210 4.340 -0.007 0.000 0.212 490 L C 1.676 178.122 176.870 -0.706 0.000 1.105 490 L CA 1.569 55.774 54.840 -1.059 0.000 0.775 490 L CB -0.690 40.554 42.059 -1.359 0.000 0.913 490 L HN 0.323 nan 8.230 nan 0.000 0.440 491 H N -3.563 115.391 119.070 -0.192 0.000 3.046 491 H HA 0.154 4.706 4.556 -0.007 0.000 0.262 491 H C 0.040 175.347 175.328 -0.036 0.000 1.044 491 H CA -0.487 55.505 56.048 -0.094 0.000 1.209 491 H CB 0.658 30.370 29.762 -0.083 0.000 1.507 491 H HN -0.005 nan 8.280 nan 0.000 0.507 492 D N 1.840 122.271 120.400 0.053 0.000 2.280 492 D HA 0.063 4.699 4.640 -0.007 0.000 0.243 492 D C -1.715 174.618 176.300 0.054 0.000 1.129 492 D CA -2.342 51.706 54.000 0.081 0.000 0.848 492 D CB 1.751 42.623 40.800 0.119 0.000 1.107 492 D HN 0.042 nan 8.370 nan 0.000 0.471 493 P HA -0.049 nan 4.420 nan 0.000 0.220 493 P C 1.553 178.880 177.300 0.044 0.000 1.148 493 P CA 0.686 63.810 63.100 0.041 0.000 0.803 493 P CB 0.303 32.023 31.700 0.033 0.000 0.782 494 L N -1.385 119.865 121.223 0.045 0.000 2.376 494 L HA -0.042 4.294 4.340 -0.007 0.000 0.219 494 L C 1.663 178.563 176.870 0.050 0.000 1.133 494 L CA 1.070 55.931 54.840 0.036 0.000 0.816 494 L CB -0.654 41.416 42.059 0.019 0.000 0.933 494 L HN -0.033 nan 8.230 nan 0.000 0.449 495 S N -0.207 115.532 115.700 0.065 0.000 2.593 495 S HA 0.121 4.587 4.470 -0.007 0.000 0.217 495 S C 0.568 175.229 174.600 0.103 0.000 0.966 495 S CA -0.201 58.052 58.200 0.088 0.000 0.914 495 S CB -0.025 63.242 63.200 0.110 0.000 0.776 495 S HN 0.038 nan 8.310 nan 0.000 0.523 496 L N 2.141 123.414 121.223 0.083 0.000 2.418 496 L HA 0.173 4.509 4.340 -0.007 0.000 0.274 496 L C 0.213 177.138 176.870 0.092 0.000 1.135 496 L CA -0.549 54.338 54.840 0.078 0.000 0.870 496 L CB 0.003 42.097 42.059 0.059 0.000 1.154 496 L HN 0.271 nan 8.230 nan 0.000 0.462 497 C N 5.270 124.621 119.300 0.084 0.000 2.251 497 C HA 0.345 4.801 4.460 -0.007 0.000 0.323 497 C C 1.584 176.606 174.990 0.054 0.000 1.241 497 C CA -0.680 58.382 59.018 0.073 0.000 1.601 497 C CB -0.218 27.541 27.740 0.032 0.000 2.251 497 C HN 0.883 nan 8.230 nan 0.000 0.488 498 E N 3.224 123.466 120.200 0.069 0.000 2.152 498 E HA -0.072 4.273 4.350 -0.007 0.000 0.192 498 E C 2.082 178.709 176.600 0.045 0.000 0.983 498 E CA 1.394 57.829 56.400 0.058 0.000 0.818 498 E CB -0.101 29.642 29.700 0.073 0.000 0.758 498 E HN 0.899 nan 8.360 nan 0.000 0.467 499 A N 0.310 123.161 122.820 0.052 0.000 2.235 499 A HA -0.004 4.312 4.320 -0.007 0.000 0.208 499 A C 1.145 178.717 177.584 -0.019 0.000 1.172 499 A CA 0.039 52.098 52.037 0.037 0.000 0.786 499 A CB -0.182 18.869 19.000 0.085 0.000 0.804 499 A HN 0.172 nan 8.150 nan 0.000 0.479 500 C N -0.100 119.182 119.300 -0.030 0.000 2.364 500 C HA 0.601 5.056 4.460 -0.007 0.000 0.356 500 C C 0.278 175.209 174.990 -0.099 0.000 1.201 500 C CA -0.659 58.315 59.018 -0.073 0.000 2.227 500 C CB 0.656 28.406 27.740 0.017 0.000 2.387 500 C HN 0.606 nan 8.230 nan 0.000 0.546 501 N N 1.988 120.566 118.700 -0.204 0.000 2.504 501 N HA 0.487 5.223 4.740 -0.007 0.000 0.280 501 N C -2.663 172.705 175.510 -0.237 0.000 1.052 501 N CA -1.213 51.736 53.050 -0.168 0.000 0.887 501 N CB 1.737 40.137 38.487 -0.144 0.000 1.323 501 N HN 0.378 nan 8.380 nan 0.000 0.509 502 P HA 0.190 nan 4.420 nan 0.000 0.275 502 P C -0.021 177.285 177.300 0.010 0.000 1.266 502 P CA -0.208 62.875 63.100 -0.028 0.000 0.793 502 P CB 1.699 33.407 31.700 0.015 0.000 1.074 503 K N -0.480 119.934 120.400 0.023 0.000 2.067 503 K HA 0.094 4.409 4.320 -0.007 0.000 0.203 503 K C -1.477 175.170 176.600 0.079 0.000 1.048 503 K CA 0.581 56.892 56.287 0.040 0.000 0.954 503 K CB -1.553 30.964 32.500 0.028 0.000 0.737 503 K HN 0.485 nan 8.250 nan 0.000 0.444 504 P HA -0.055 nan 4.420 nan 0.000 0.263 504 P C -0.867 176.588 177.300 0.258 0.000 1.195 504 P CA 0.558 63.759 63.100 0.170 0.000 0.762 504 P CB 0.312 32.074 31.700 0.104 0.000 0.799 505 N N 2.429 121.255 118.700 0.209 0.000 2.399 505 N HA 0.284 5.020 4.740 -0.007 0.000 0.284 505 N C 0.617 176.023 175.510 -0.173 0.000 1.025 505 N CA -0.462 52.601 53.050 0.021 0.000 0.885 505 N CB 1.761 40.244 38.487 -0.006 0.000 1.339 505 N HN 0.186 nan 8.380 nan 0.000 0.487 506 A N 2.734 125.107 122.820 -0.745 0.000 2.178 506 A HA -0.131 4.185 4.320 -0.007 0.000 0.218 506 A C 1.672 178.973 177.584 -0.472 0.000 1.157 506 A CA 1.261 52.671 52.037 -1.045 0.000 0.689 506 A CB -0.204 17.883 19.000 -1.522 0.000 0.787 506 A HN 0.785 nan 8.150 nan 0.000 0.465 507 E N 1.155 121.185 120.200 -0.284 0.000 2.204 507 E HA -0.098 4.247 4.350 -0.007 0.000 0.194 507 E C 0.049 176.710 176.600 0.102 0.000 0.989 507 E CA 0.827 57.176 56.400 -0.085 0.000 0.824 507 E CB -0.167 29.567 29.700 0.057 0.000 0.756 507 E HN 0.468 nan 8.360 nan 0.000 0.477 508 N N 0.834 119.580 118.700 0.076 0.000 3.331 508 N HA 0.348 5.083 4.740 -0.007 0.000 0.303 508 N C -1.208 174.326 175.510 0.040 0.000 1.326 508 N CA 0.450 53.573 53.050 0.121 0.000 1.207 508 N CB 0.775 39.353 38.487 0.153 0.000 1.477 508 N HN 0.205 nan 8.380 nan 0.000 0.541 509 A N 0.008 122.853 122.820 0.041 0.000 2.599 509 A HA 0.441 4.757 4.320 -0.007 0.000 0.290 509 A C 0.706 178.338 177.584 0.080 0.000 1.101 509 A CA -0.559 51.456 52.037 -0.038 0.000 0.674 509 A CB 0.611 19.510 19.000 -0.168 0.000 1.277 509 A HN 0.023 nan 8.150 nan 0.000 0.419 510 I N 0.122 120.695 120.570 0.005 0.000 2.226 510 I HA -0.044 4.121 4.170 -0.007 0.000 0.245 510 I C 1.404 177.726 176.117 0.341 0.000 1.100 510 I CA 1.912 63.247 61.300 0.057 0.000 1.374 510 I CB -0.800 37.138 38.000 -0.103 0.000 1.057 510 I HN 0.504 nan 8.210 nan 0.000 0.413 511 S N 1.412 117.170 115.700 0.097 0.000 2.505 511 S HA 0.627 5.093 4.470 -0.007 0.000 0.280 511 S C 0.156 174.500 174.600 -0.426 0.000 1.197 511 S CA -0.720 57.434 58.200 -0.076 0.000 1.138 511 S CB -0.093 63.067 63.200 -0.066 0.000 1.010 511 S HN 0.297 nan 8.310 nan 0.000 0.480 512 A N 4.242 126.447 122.820 -1.025 0.000 2.555 512 A HA 0.382 4.698 4.320 -0.007 0.000 0.233 512 A C 0.563 177.769 177.584 -0.629 0.000 1.060 512 A CA 0.183 51.624 52.037 -0.993 0.000 0.759 512 A CB 0.251 18.279 19.000 -1.619 0.000 0.995 512 A HN 0.744 nan 8.150 nan 0.000 0.506 513 R N 2.467 122.693 120.500 -0.457 0.000 2.653 513 R HA 0.225 4.561 4.340 -0.007 0.000 0.269 513 R C 0.503 176.605 176.300 -0.330 0.000 1.603 513 R CA -0.108 55.816 56.100 -0.294 0.000 1.671 513 R CB 0.397 30.576 30.300 -0.200 0.000 1.300 513 R HN 0.773 nan 8.270 nan 0.000 0.668 514 S N 0.884 116.379 115.700 -0.341 0.000 2.419 514 S HA -0.157 4.309 4.470 -0.007 0.000 0.233 514 S C 1.476 175.960 174.600 -0.192 0.000 1.016 514 S CA 1.547 59.562 58.200 -0.309 0.000 0.974 514 S CB 0.038 63.064 63.200 -0.291 0.000 0.786 514 S HN 0.594 nan 8.310 nan 0.000 0.492 515 D N 1.580 121.916 120.400 -0.108 0.000 2.265 515 D HA -0.160 4.475 4.640 -0.007 0.000 0.208 515 D C 1.475 177.853 176.300 0.131 0.000 0.977 515 D CA 0.873 54.982 54.000 0.181 0.000 0.871 515 D CB -0.326 40.695 40.800 0.369 0.000 0.925 515 D HN 0.396 nan 8.370 nan 0.000 0.485 516 L N -0.249 120.963 121.223 -0.018 0.000 2.567 516 L HA 0.082 4.417 4.340 -0.007 0.000 0.225 516 L C 0.455 177.299 176.870 -0.043 0.000 1.119 516 L CA -0.260 54.577 54.840 -0.005 0.000 0.871 516 L CB -0.258 41.794 42.059 -0.012 0.000 1.036 516 L HN -0.151 nan 8.230 nan 0.000 0.459 517 N N 1.778 120.400 118.700 -0.131 0.000 2.513 517 N HA 0.131 4.867 4.740 -0.007 0.000 0.268 517 N C -2.291 173.252 175.510 0.055 0.000 1.180 517 N CA -1.385 51.625 53.050 -0.066 0.000 0.948 517 N CB 0.379 38.732 38.487 -0.223 0.000 1.083 517 N HN -0.063 nan 8.380 nan 0.000 0.455 518 P HA 0.007 nan 4.420 nan 0.000 0.268 518 P C 0.005 177.376 177.300 0.118 0.000 1.204 518 P CA -0.077 63.081 63.100 0.096 0.000 0.768 518 P CB 0.652 32.393 31.700 0.068 0.000 0.842 519 A N 4.261 127.114 122.820 0.055 0.000 1.972 519 A HA -0.200 4.115 4.320 -0.007 0.000 0.219 519 A C 1.509 179.109 177.584 0.028 0.000 1.169 519 A CA 1.722 53.788 52.037 0.049 0.000 0.635 519 A CB -1.129 17.873 19.000 0.005 0.000 0.810 519 A HN 0.677 nan 8.150 nan 0.000 0.446 520 N N 0.268 118.962 118.700 -0.011 0.000 2.322 520 N HA 0.175 4.910 4.740 -0.007 0.000 0.194 520 N C 0.740 176.159 175.510 -0.152 0.000 1.126 520 N CA 0.464 53.477 53.050 -0.062 0.000 0.845 520 N CB -0.884 37.573 38.487 -0.050 0.000 0.976 520 N HN 0.253 nan 8.380 nan 0.000 0.475 521 G N -0.240 108.447 108.800 -0.189 0.000 2.554 521 G HA2 0.232 4.187 3.960 -0.007 0.000 0.238 521 G HA3 0.232 4.187 3.960 -0.007 0.000 0.238 521 G C -0.643 173.672 174.900 -0.974 0.000 1.259 521 G CA -0.385 44.366 45.100 -0.581 0.000 0.843 521 G HN 0.268 nan 8.290 nan 0.000 0.582 522 S N 0.419 115.537 115.700 -0.971 0.000 2.429 522 S HA 0.663 5.128 4.470 -0.007 0.000 0.302 522 S C -1.277 172.812 174.600 -0.852 0.000 1.115 522 S CA -0.677 57.098 58.200 -0.708 0.000 1.095 522 S CB 0.135 63.124 63.200 -0.350 0.000 0.987 522 S HN 0.398 nan 8.310 nan 0.000 0.474 523 Y N 4.235 124.396 120.300 -0.231 0.000 2.457 523 Y HA 0.418 4.964 4.550 -0.007 0.000 0.343 523 Y C -1.625 174.163 175.900 -0.186 0.000 0.994 523 Y CA -1.933 56.009 58.100 -0.264 0.000 1.031 523 Y CB 1.337 39.598 38.460 -0.333 0.000 1.246 523 Y HN 0.445 nan 8.280 nan 0.000 0.449 524 P HA -0.028 nan 4.420 nan 0.000 0.225 524 P C -0.571 176.730 177.300 0.000 0.000 1.156 524 P CA 1.150 64.235 63.100 -0.025 0.000 0.787 524 P CB 0.335 32.050 31.700 0.025 0.000 0.802 525 F N -4.305 115.552 119.950 -0.156 0.000 2.693 525 F HA 0.531 5.052 4.527 -0.009 0.000 0.309 525 F C 1.195 176.858 175.800 -0.228 0.000 1.129 525 F CA -1.316 56.531 58.000 -0.254 0.000 0.948 525 F CB 0.174 38.829 39.000 -0.576 0.000 1.315 525 F HN -0.450 nan 8.300 nan 0.000 0.447 526 Q N 1.979 121.704 119.800 -0.125 0.000 2.135 526 Q HA -0.060 4.276 4.340 -0.007 0.000 0.204 526 Q C 1.989 177.805 176.000 -0.306 0.000 0.981 526 Q CA 2.799 58.313 55.803 -0.482 0.000 0.856 526 Q CB -0.599 27.938 28.738 -0.335 0.000 0.902 526 Q HN 0.892 nan 8.270 nan 0.000 0.425 527 A N -0.084 122.679 122.820 -0.095 0.000 1.986 527 A HA -0.167 4.149 4.320 -0.007 0.000 0.220 527 A C 1.899 179.367 177.584 -0.194 0.000 1.171 527 A CA 1.612 53.611 52.037 -0.064 0.000 0.640 527 A CB -0.665 18.410 19.000 0.125 0.000 0.811 527 A HN 0.468 nan 8.150 nan 0.000 0.451 528 L N -1.055 119.923 121.223 -0.408 0.000 2.591 528 L HA 0.083 4.418 4.340 -0.007 0.000 0.228 528 L C 0.943 177.317 176.870 -0.828 0.000 1.133 528 L CA -0.328 54.181 54.840 -0.552 0.000 0.880 528 L CB -0.380 41.237 42.059 -0.738 0.000 1.033 528 L HN 0.452 nan 8.230 nan 0.000 0.450 529 H N 0.285 118.880 119.070 -0.793 0.000 2.660 529 H HA 0.020 4.572 4.556 -0.008 0.000 0.374 529 H C 0.157 175.146 175.328 -0.564 0.000 1.291 529 H CA -0.502 55.051 56.048 -0.825 0.000 1.437 529 H CB 0.670 30.253 29.762 -0.298 0.000 1.509 529 H HN 0.082 nan 8.280 nan 0.000 0.614 530 Q N 1.645 121.317 119.800 -0.212 0.000 2.274 530 Q HA 0.084 4.420 4.340 -0.007 0.000 0.280 530 Q C -0.878 175.168 176.000 0.077 0.000 1.047 530 Q CA 0.335 56.126 55.803 -0.021 0.000 0.907 530 Q CB 0.378 29.168 28.738 0.086 0.000 1.171 530 Q HN 0.487 nan 8.270 nan 0.000 0.381 531 R N 2.426 122.924 120.500 -0.004 0.000 2.668 531 R HA 0.442 4.778 4.340 -0.007 0.000 0.272 531 R C -1.281 174.634 176.300 -0.642 0.000 1.019 531 R CA -0.620 55.357 56.100 -0.205 0.000 0.894 531 R CB 1.509 31.655 30.300 -0.255 0.000 1.228 531 R HN 0.642 nan 8.270 nan 0.000 0.460 532 A N 2.633 124.706 122.820 -1.245 0.000 3.063 532 A HA 0.150 4.466 4.320 -0.007 0.000 0.263 532 A C -0.479 176.312 177.584 -1.322 0.000 1.736 532 A CA 0.394 51.508 52.037 -1.537 0.000 1.408 532 A CB -0.567 17.585 19.000 -1.413 0.000 1.108 532 A HN 0.602 nan 8.150 nan 0.000 0.621 533 H N -0.438 117.679 119.070 -1.589 0.000 3.112 533 H HA 0.556 5.106 4.556 -0.010 0.000 0.347 533 H C -0.179 174.614 175.328 -0.891 0.000 1.188 533 H CA 0.508 55.926 56.048 -1.050 0.000 1.240 533 H CB 1.871 31.318 29.762 -0.526 0.000 1.920 533 H HN 0.859 nan 8.280 nan 0.000 0.535 534 G N 0.862 109.204 108.800 -0.763 0.000 2.323 534 G HA2 0.324 4.280 3.960 -0.007 0.000 0.291 534 G HA3 0.324 4.280 3.960 -0.007 0.000 0.291 534 G C -0.690 173.817 174.900 -0.655 0.000 1.278 534 G CA -0.277 44.443 45.100 -0.634 0.000 0.860 534 G HN 0.676 nan 8.290 nan 0.000 0.504 535 G N -0.439 107.857 108.800 -0.840 0.000 2.365 535 G HA2 0.541 4.497 3.960 -0.007 0.000 0.249 535 G HA3 0.541 4.497 3.960 -0.007 0.000 0.249 535 G C 0.922 175.684 174.900 -0.231 0.000 1.288 535 G CA 0.345 45.172 45.100 -0.454 0.000 0.887 535 G HN 1.464 nan 8.290 nan 0.000 0.524 536 I N -1.180 119.320 120.570 -0.118 0.000 4.240 536 I HA 0.424 4.590 4.170 -0.007 0.000 0.331 536 I C -0.448 175.617 176.117 -0.088 0.000 1.381 536 I CA -0.598 60.599 61.300 -0.172 0.000 1.136 536 I CB 0.468 38.371 38.000 -0.161 0.000 1.137 536 I HN 0.432 nan 8.210 nan 0.000 0.411 537 D N -0.122 120.266 120.400 -0.019 0.000 2.764 537 D HA 0.468 5.104 4.640 -0.007 0.000 0.293 537 D C -1.442 174.865 176.300 0.012 0.000 1.287 537 D CA -0.613 53.391 54.000 0.006 0.000 0.768 537 D CB 2.456 43.251 40.800 -0.008 0.000 1.288 537 D HN -0.098 nan 8.370 nan 0.000 0.426 538 V N -0.568 119.340 119.914 -0.010 0.000 2.760 538 V HA 0.788 4.904 4.120 -0.007 0.000 0.309 538 V C -1.730 174.288 176.094 -0.126 0.000 1.077 538 V CA -0.509 61.765 62.300 -0.044 0.000 0.910 538 V CB 1.773 33.587 31.823 -0.016 0.000 1.008 538 V HN 0.673 nan 8.190 nan 0.000 0.424 539 K N 4.190 124.423 120.400 -0.277 0.000 2.397 539 K HA 0.844 5.159 4.320 -0.007 0.000 0.253 539 K C -1.479 174.801 176.600 -0.534 0.000 0.932 539 K CA -0.393 55.585 56.287 -0.514 0.000 0.795 539 K CB 2.363 34.225 32.500 -1.063 0.000 1.159 539 K HN 0.534 nan 8.250 nan 0.000 0.424 540 V N 1.045 120.810 119.914 -0.248 0.000 2.789 540 V HA 0.650 4.766 4.120 -0.007 0.000 0.311 540 V C -0.510 175.670 176.094 0.142 0.000 1.073 540 V CA -0.759 61.527 62.300 -0.024 0.000 0.921 540 V CB 2.129 33.962 31.823 0.017 0.000 1.009 540 V HN 0.826 nan 8.190 nan 0.000 0.426 541 T N 1.853 116.581 114.554 0.290 0.000 2.865 541 T HA 0.824 5.170 4.350 -0.007 0.000 0.294 541 T C -0.547 174.282 174.700 0.215 0.000 1.119 541 T CA 0.199 62.457 62.100 0.263 0.000 1.007 541 T CB 1.997 71.070 68.868 0.342 0.000 1.225 541 T HN 1.152 nan 8.240 nan 0.000 0.515 542 S N 0.665 116.431 115.700 0.110 0.000 2.732 542 S HA 0.543 5.008 4.470 -0.007 0.000 0.293 542 S C 0.602 175.041 174.600 -0.269 0.000 1.159 542 S CA -0.691 57.546 58.200 0.062 0.000 0.847 542 S CB 0.809 64.059 63.200 0.083 0.000 1.169 542 S HN 0.637 nan 8.310 nan 0.000 0.501 543 F N 1.710 121.392 119.950 -0.446 0.000 2.095 543 F HA -0.043 4.479 4.527 -0.007 0.000 0.298 543 F C 2.369 177.955 175.800 -0.357 0.000 1.104 543 F CA 2.543 60.133 58.000 -0.684 0.000 1.232 543 F CB -0.916 38.057 39.000 -0.045 0.000 0.987 543 F HN 0.674 nan 8.300 nan 0.000 0.475 544 T N 1.364 115.864 114.554 -0.090 0.000 2.857 544 T HA -0.076 4.269 4.350 -0.007 0.000 0.266 544 T C 2.204 176.913 174.700 0.015 0.000 1.048 544 T CA 1.328 63.407 62.100 -0.036 0.000 1.139 544 T CB -0.359 68.602 68.868 0.155 0.000 0.874 544 T HN 0.211 nan 8.240 nan 0.000 0.455 545 L N 0.733 121.949 121.223 -0.011 0.000 2.027 545 L HA -0.046 4.289 4.340 -0.007 0.000 0.206 545 L C 3.085 179.944 176.870 -0.018 0.000 1.074 545 L CA 1.309 56.172 54.840 0.039 0.000 0.745 545 L CB -0.778 41.311 42.059 0.051 0.000 0.898 545 L HN 0.257 nan 8.230 nan 0.000 0.433 546 A N 0.143 122.867 122.820 -0.161 0.000 1.908 546 A HA -0.280 4.036 4.320 -0.007 0.000 0.218 546 A C 2.379 179.830 177.584 -0.222 0.000 1.181 546 A CA 2.054 53.991 52.037 -0.167 0.000 0.627 546 A CB -0.512 18.320 19.000 -0.280 0.000 0.818 546 A HN 0.337 nan 8.150 nan 0.000 0.445 547 K N -1.588 118.568 120.400 -0.407 0.000 2.103 547 K HA -0.175 4.140 4.320 -0.007 0.000 0.207 547 K C 0.688 176.953 176.600 -0.559 0.000 1.048 547 K CA 1.622 57.586 56.287 -0.538 0.000 0.930 547 K CB -0.248 31.801 32.500 -0.752 0.000 0.716 547 K HN 0.574 nan 8.250 nan 0.000 0.444 548 Y N 0.434 120.658 120.300 -0.126 0.000 2.583 548 Y HA 0.218 4.763 4.550 -0.008 0.000 0.294 548 Y C -0.132 175.748 175.900 -0.034 0.000 1.170 548 Y CA -0.217 57.844 58.100 -0.065 0.000 1.265 548 Y CB 0.263 38.691 38.460 -0.053 0.000 1.119 548 Y HN -0.017 nan 8.280 nan 0.000 0.522 549 M N 0.384 120.002 119.600 0.030 0.000 2.297 549 M HA -0.237 4.239 4.480 -0.007 0.000 0.200 549 M C -0.133 176.214 176.300 0.079 0.000 0.414 549 M CA 0.794 56.123 55.300 0.049 0.000 0.449 549 M CB -2.047 30.583 32.600 0.050 0.000 1.436 549 M HN 0.322 nan 8.290 nan 0.000 0.912 550 S N 0.341 116.094 115.700 0.088 0.000 2.588 550 S HA 0.958 5.423 4.470 -0.007 0.000 0.275 550 S C -0.526 174.142 174.600 0.113 0.000 1.130 550 S CA -0.669 57.587 58.200 0.094 0.000 0.855 550 S CB 2.222 65.476 63.200 0.091 0.000 1.116 550 S HN 0.532 nan 8.310 nan 0.000 0.472 551 M N 2.642 122.304 119.600 0.103 0.000 2.569 551 M HA 0.572 5.048 4.480 -0.007 0.000 0.279 551 M C -1.948 174.385 176.300 0.055 0.000 1.253 551 M CA -1.038 54.332 55.300 0.116 0.000 0.867 551 M CB 1.332 34.038 32.600 0.177 0.000 1.727 551 M HN 0.371 nan 8.290 nan 0.000 0.467 552 L N 2.451 123.697 121.223 0.039 0.000 2.290 552 L HA 0.791 5.126 4.340 -0.007 0.000 0.284 552 L C -0.355 176.498 176.870 -0.028 0.000 1.078 552 L CA 0.048 54.894 54.840 0.011 0.000 0.815 552 L CB 1.163 43.231 42.059 0.015 0.000 1.162 552 L HN 1.011 nan 8.230 nan 0.000 0.435 553 A N 3.831 126.637 122.820 -0.024 0.000 2.374 553 A HA 0.832 5.148 4.320 -0.007 0.000 0.305 553 A C -0.712 176.869 177.584 -0.004 0.000 1.053 553 A CA -0.471 51.537 52.037 -0.047 0.000 0.726 553 A CB 1.694 20.655 19.000 -0.065 0.000 1.229 553 A HN 0.754 nan 8.150 nan 0.000 0.431 554 A N 1.261 124.088 122.820 0.011 0.000 2.343 554 A HA 0.800 5.116 4.320 -0.007 0.000 0.316 554 A C -0.115 177.530 177.584 0.101 0.000 1.104 554 A CA -0.301 51.786 52.037 0.084 0.000 0.768 554 A CB 1.324 20.385 19.000 0.101 0.000 1.213 554 A HN 1.448 nan 8.150 nan 0.000 0.456 555 S N 1.462 117.271 115.700 0.181 0.000 2.454 555 S HA 0.801 5.267 4.470 -0.007 0.000 0.306 555 S C 0.112 174.964 174.600 0.420 0.000 1.100 555 S CA 0.624 58.950 58.200 0.210 0.000 1.087 555 S CB 0.761 64.057 63.200 0.160 0.000 1.019 555 S HN 2.647 nan 8.310 nan 0.000 0.480 556 G N 4.426 113.329 108.800 0.172 0.000 2.515 556 G HA2 0.014 3.970 3.960 -0.007 0.000 0.686 556 G HA3 0.014 3.970 3.960 -0.007 0.000 0.686 556 G C -3.568 171.274 174.900 -0.097 0.000 1.274 556 G CA -1.123 43.993 45.100 0.027 0.000 0.874 556 G HN 0.627 nan 8.290 nan 0.000 0.631 557 P HA 0.335 nan 4.420 nan 0.000 0.269 557 P C 0.666 177.971 177.300 0.008 0.000 1.215 557 P CA 0.252 63.166 63.100 -0.309 0.000 0.780 557 P CB 0.679 32.002 31.700 -0.629 0.000 0.898 558 T N 3.041 117.580 114.554 -0.025 0.000 2.928 558 T HA 0.119 4.465 4.350 -0.007 0.000 0.305 558 T C 0.158 174.945 174.700 0.144 0.000 1.035 558 T CA -0.079 62.035 62.100 0.023 0.000 1.145 558 T CB -0.235 68.594 68.868 -0.066 0.000 0.963 558 T HN 0.552 nan 8.240 nan 0.000 0.545 559 W N 4.241 125.541 121.300 -0.000 0.000 2.190 559 W HA 0.322 4.978 4.660 -0.007 0.000 0.337 559 W C -0.143 176.385 176.519 0.014 0.000 0.911 559 W CA -0.506 56.844 57.345 0.009 0.000 1.925 559 W CB -0.626 28.840 29.460 0.010 0.000 1.134 559 W HN 0.526 nan 8.180 nan 0.000 0.536 560 D N 1.657 121.876 120.400 -0.301 0.000 2.144 560 D HA -0.130 4.506 4.640 -0.007 0.000 0.200 560 D C 1.311 177.555 176.300 -0.093 0.000 0.978 560 D CA 1.869 55.688 54.000 -0.303 0.000 0.833 560 D CB 0.147 40.811 40.800 -0.228 0.000 0.961 560 D HN 0.344 nan 8.370 nan 0.000 0.470 561 Q N -1.501 118.287 119.800 -0.020 0.000 1.983 561 Q HA 0.248 4.584 4.340 -0.007 0.000 0.204 561 Q C -1.042 174.986 176.000 0.047 0.000 0.789 561 Q CA -0.112 55.705 55.803 0.023 0.000 1.007 561 Q CB 1.515 30.268 28.738 0.026 0.000 1.229 561 Q HN 0.091 nan 8.270 nan 0.000 0.431 562 C N 1.910 121.259 119.300 0.082 0.000 2.634 562 C HA 0.591 5.046 4.460 -0.007 0.000 0.313 562 C C -2.328 172.754 174.990 0.154 0.000 1.198 562 C CA -1.702 57.389 59.018 0.123 0.000 1.605 562 C CB 1.797 29.621 27.740 0.140 0.000 2.196 562 C HN 0.210 nan 8.230 nan 0.000 0.486 563 P HA 0.189 nan 4.420 nan 0.000 0.268 563 P C -2.648 174.740 177.300 0.146 0.000 1.205 563 P CA -0.790 62.383 63.100 0.123 0.000 0.771 563 P CB -0.413 31.336 31.700 0.081 0.000 0.858 564 P HA 0.002 nan 4.420 nan 0.000 0.264 564 P C -0.196 177.137 177.300 0.055 0.000 1.183 564 P CA 0.252 63.401 63.100 0.083 0.000 0.763 564 P CB 0.046 31.662 31.700 -0.139 0.000 0.807 565 F N 3.484 123.396 119.950 -0.063 0.000 2.484 565 F HA 0.226 4.745 4.527 -0.012 0.000 0.360 565 F C 0.349 176.105 175.800 -0.073 0.000 1.101 565 F CA 0.318 58.233 58.000 -0.141 0.000 1.251 565 F CB 0.543 39.304 39.000 -0.398 0.000 1.132 565 F HN 0.257 nan 8.300 nan 0.000 0.570 566 Q N 5.694 124.894 119.800 -1.000 0.000 2.275 566 Q HA 0.157 4.493 4.340 -0.007 0.000 0.258 566 Q C -0.473 175.024 176.000 -0.839 0.000 0.960 566 Q CA -0.740 54.662 55.803 -0.669 0.000 0.801 566 Q CB 0.718 29.277 28.738 -0.300 0.000 1.302 566 Q HN 0.934 nan 8.270 nan 0.000 0.433 567 W N 1.489 122.388 121.300 -0.669 0.000 2.317 567 W HA -0.261 4.407 4.660 0.015 0.000 0.318 567 W C 2.406 178.851 176.519 -0.124 0.000 1.227 567 W CA 2.032 59.127 57.345 -0.417 0.000 1.269 567 W CB -0.054 29.146 29.460 -0.432 0.000 1.155 567 W HN 0.783 nan 8.180 nan 0.000 0.484 568 S N -0.430 115.383 115.700 0.189 0.000 2.442 568 S HA -0.108 4.358 4.470 -0.007 0.000 0.236 568 S C 1.158 175.776 174.600 0.031 0.000 1.007 568 S CA 1.005 59.293 58.200 0.147 0.000 0.965 568 S CB -0.227 63.029 63.200 0.093 0.000 0.773 568 S HN 0.018 nan 8.310 nan 0.000 0.504 569 K N 2.212 122.589 120.400 -0.039 0.000 3.109 569 K HA 0.378 4.694 4.320 -0.007 0.000 0.214 569 K C -0.343 176.220 176.600 -0.062 0.000 1.196 569 K CA -0.190 56.058 56.287 -0.066 0.000 1.115 569 K CB 0.781 33.225 32.500 -0.093 0.000 1.103 569 K HN 0.515 nan 8.250 nan 0.000 0.467 570 S N -2.444 113.268 115.700 0.021 0.000 2.618 570 S HA 0.528 4.994 4.470 -0.007 0.000 0.277 570 S C -2.432 172.223 174.600 0.091 0.000 1.138 570 S CA -1.355 56.881 58.200 0.060 0.000 0.844 570 S CB 1.649 64.894 63.200 0.075 0.000 1.127 570 S HN -0.132 nan 8.310 nan 0.000 0.474 571 P HA 0.163 nan 4.420 nan 0.000 0.236 571 P C -0.186 176.758 177.300 -0.593 0.000 1.172 571 P CA 0.813 63.641 63.100 -0.454 0.000 0.759 571 P CB -0.265 30.896 31.700 -0.898 0.000 0.843 572 F N -2.917 117.162 119.950 0.215 0.000 2.698 572 F HA 0.183 4.704 4.527 -0.010 0.000 0.304 572 F C 1.746 177.764 175.800 0.364 0.000 1.108 572 F CA -0.579 57.577 58.000 0.259 0.000 1.263 572 F CB -1.200 38.037 39.000 0.395 0.000 1.013 572 F HN 0.065 nan 8.300 nan 0.000 0.532 573 H N -2.598 116.720 119.070 0.413 0.000 2.460 573 H HA -0.097 4.455 4.556 -0.005 0.000 0.297 573 H C 1.865 177.394 175.328 0.335 0.000 1.103 573 H CA 1.776 58.047 56.048 0.372 0.000 1.292 573 H CB -0.648 29.235 29.762 0.203 0.000 1.376 573 H HN 0.080 nan 8.280 nan 0.000 0.531 574 S N 0.019 115.657 115.700 -0.103 0.000 2.558 574 S HA 0.153 4.618 4.470 -0.007 0.000 0.217 574 S C 0.739 175.393 174.600 0.090 0.000 0.975 574 S CA -0.132 58.075 58.200 0.013 0.000 0.912 574 S CB -0.112 63.028 63.200 -0.101 0.000 0.776 574 S HN 0.305 nan 8.310 nan 0.000 0.526 575 M N 1.642 121.357 119.600 0.192 0.000 2.245 575 M HA 0.125 4.601 4.480 -0.007 0.000 0.344 575 M C -0.430 175.899 176.300 0.047 0.000 1.170 575 M CA -0.242 55.161 55.300 0.173 0.000 1.135 575 M CB 0.266 33.078 32.600 0.354 0.000 1.574 575 M HN 0.068 nan 8.290 nan 0.000 0.452 576 L N 5.287 126.498 121.223 -0.019 0.000 2.462 576 L HA 0.005 4.340 4.340 -0.007 0.000 0.272 576 L C 0.635 177.397 176.870 -0.181 0.000 1.166 576 L CA 0.884 55.651 54.840 -0.121 0.000 0.880 576 L CB -0.180 41.839 42.059 -0.067 0.000 1.142 576 L HN 0.628 nan 8.230 nan 0.000 0.473 577 H N 3.493 122.339 119.070 -0.374 0.000 3.038 577 H HA 0.221 4.776 4.556 -0.001 0.000 0.223 577 H C -0.600 174.607 175.328 -0.202 0.000 1.400 577 H CA -0.640 55.154 56.048 -0.422 0.000 1.153 577 H CB -0.674 28.379 29.762 -1.181 0.000 2.234 577 H HN 0.494 nan 8.280 nan 0.000 0.541 578 M N 1.131 120.600 119.600 -0.218 0.000 2.261 578 M HA 0.136 4.611 4.480 -0.007 0.000 0.350 578 M C 1.371 177.659 176.300 -0.020 0.000 1.343 578 M CA 2.123 57.337 55.300 -0.142 0.000 1.003 578 M CB 0.482 33.030 32.600 -0.086 0.000 1.848 578 M HN 0.784 nan 8.290 nan 0.000 0.456 579 G N 1.535 110.331 108.800 -0.007 0.000 2.205 579 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.261 579 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.261 579 G C 0.056 175.026 174.900 0.116 0.000 0.980 579 G CA -0.106 45.022 45.100 0.047 0.000 0.632 579 G HN 0.689 nan 8.290 nan 0.000 0.533 580 Q N 0.925 120.845 119.800 0.200 0.000 2.259 580 Q HA 0.439 4.775 4.340 -0.007 0.000 0.249 580 Q C -2.239 173.951 176.000 0.316 0.000 0.914 580 Q CA -1.798 54.244 55.803 0.399 0.000 0.904 580 Q CB 1.088 30.242 28.738 0.693 0.000 1.213 580 Q HN 0.179 nan 8.270 nan 0.000 0.428 581 P HA -0.118 nan 4.420 nan 0.000 0.266 581 P C -0.086 177.286 177.300 0.120 0.000 1.193 581 P CA 0.299 63.339 63.100 -0.100 0.000 0.770 581 P CB 0.631 32.006 31.700 -0.542 0.000 0.836 582 D N 1.560 122.020 120.400 0.100 0.000 2.103 582 D HA -0.065 4.570 4.640 -0.007 0.000 0.199 582 D C 0.221 176.568 176.300 0.077 0.000 0.978 582 D CA 0.919 55.059 54.000 0.233 0.000 0.829 582 D CB -0.148 40.729 40.800 0.128 0.000 0.981 582 D HN 0.145 nan 8.370 nan 0.000 0.464 583 L N 0.375 121.491 121.223 -0.179 0.000 2.295 583 L HA 0.427 4.762 4.340 -0.007 0.000 0.285 583 L C -1.547 175.014 176.870 -0.516 0.000 1.035 583 L CA -0.578 54.099 54.840 -0.271 0.000 0.806 583 L CB 1.253 43.130 42.059 -0.302 0.000 1.214 583 L HN 0.003 nan 8.230 nan 0.000 0.426 584 W N 6.999 128.120 121.300 -0.298 0.000 2.322 584 W HA 0.539 5.191 4.660 -0.014 0.000 0.321 584 W C 0.110 176.266 176.519 -0.605 0.000 0.991 584 W CA -0.252 56.901 57.345 -0.320 0.000 1.448 584 W CB 1.000 30.462 29.460 0.003 0.000 1.239 584 W HN 0.371 nan 8.180 nan 0.000 0.399 585 M N 3.185 122.214 119.600 -0.953 0.000 3.320 585 M HA 0.245 4.720 4.480 -0.007 0.000 0.414 585 M C -1.096 174.670 176.300 -0.890 0.000 1.553 585 M CA -0.347 54.091 55.300 -1.436 0.000 0.742 585 M CB 0.436 32.229 32.600 -1.345 0.000 1.434 585 M HN 0.030 nan 8.290 nan 0.000 0.505 586 F N -0.317 119.637 119.950 0.007 0.000 2.384 586 F HA 0.392 4.913 4.527 -0.009 0.000 0.338 586 F C 0.976 177.030 175.800 0.424 0.000 1.103 586 F CA -0.150 57.958 58.000 0.180 0.000 1.157 586 F CB 0.958 40.048 39.000 0.151 0.000 1.167 586 F HN -0.010 nan 8.300 nan 0.000 0.529 587 S N 2.611 118.611 115.700 0.499 0.000 2.672 587 S HA 0.502 4.968 4.470 -0.007 0.000 0.276 587 S C -2.437 172.302 174.600 0.232 0.000 1.207 587 S CA -1.246 57.171 58.200 0.362 0.000 1.002 587 S CB 0.939 64.305 63.200 0.277 0.000 0.998 587 S HN 0.278 nan 8.310 nan 0.000 0.542 588 P HA 0.296 nan 4.420 nan 0.000 0.269 588 P C -0.954 176.389 177.300 0.072 0.000 1.209 588 P CA -0.185 62.966 63.100 0.086 0.000 0.776 588 P CB 0.075 31.804 31.700 0.047 0.000 0.876 589 I N -1.494 119.103 120.570 0.046 0.000 2.730 589 I HA 0.687 4.853 4.170 -0.007 0.000 0.298 589 I C -0.182 175.945 176.117 0.016 0.000 1.089 589 I CA -1.742 59.577 61.300 0.030 0.000 1.041 589 I CB 2.096 40.108 38.000 0.020 0.000 1.235 589 I HN -0.019 nan 8.210 nan 0.000 0.423 590 R N 3.647 124.155 120.500 0.014 0.000 2.347 590 R HA 0.634 4.970 4.340 -0.007 0.000 0.304 590 R C -1.479 174.825 176.300 0.006 0.000 1.072 590 R CA -0.152 55.956 56.100 0.012 0.000 0.980 590 R CB 0.769 31.075 30.300 0.010 0.000 0.986 590 R HN 0.634 nan 8.270 nan 0.000 0.448 591 V N 8.157 128.077 119.914 0.010 0.000 2.327 591 V HA 0.451 4.567 4.120 -0.007 0.000 0.272 591 V C -2.226 173.876 176.094 0.013 0.000 1.019 591 V CA -1.227 61.073 62.300 0.000 0.000 0.814 591 V CB 0.896 32.710 31.823 -0.016 0.000 1.040 591 V HN 0.900 nan 8.190 nan 0.000 0.440 592 P HA 0.000 nan 4.420 nan 0.000 0.216 592 P CA 0.000 63.103 63.100 0.006 0.000 0.800 592 P CB 0.000 31.701 31.700 0.001 0.000 0.726