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 3fgr_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 0.000 174.536 174.600 -0.107 0.000 1.055 250 S CA 0.000 58.102 58.200 -0.163 0.000 1.107 250 S CB 0.000 63.259 63.200 0.098 0.000 0.593 251 A N 1.293 124.124 122.820 0.017 0.000 2.572 251 A HA 0.947 5.267 4.320 0.000 0.000 0.295 251 A C -2.042 175.519 177.584 -0.038 0.000 1.072 251 A CA -0.623 51.434 52.037 0.033 0.000 0.691 251 A CB 1.639 20.690 19.000 0.085 0.000 1.291 251 A HN 0.989 nan 8.150 nan 0.000 0.404 252 L N 1.436 122.667 121.223 0.013 0.000 2.493 252 L HA 0.728 5.068 4.340 0.000 0.000 0.265 252 L C -1.694 175.200 176.870 0.041 0.000 0.954 252 L CA -0.118 54.684 54.840 -0.062 0.000 0.844 252 L CB 1.596 43.634 42.059 -0.034 0.000 1.302 252 L HN 0.623 nan 8.230 nan 0.000 0.405 253 I N 4.361 124.964 120.570 0.055 0.000 2.362 253 I HA 0.504 4.674 4.170 0.000 0.000 0.289 253 I C -0.707 175.438 176.117 0.046 0.000 0.994 253 I CA -0.677 60.647 61.300 0.041 0.000 1.158 253 I CB 1.678 39.690 38.000 0.019 0.000 1.315 253 I HN 0.497 nan 8.210 nan 0.000 0.451 254 K N 6.578 126.985 120.400 0.012 0.000 2.507 254 K HA 0.446 4.766 4.320 0.000 0.000 0.252 254 K C -1.629 174.943 176.600 -0.047 0.000 0.943 254 K CA -0.583 55.713 56.287 0.014 0.000 0.808 254 K CB 1.249 33.760 32.500 0.019 0.000 1.142 254 K HN 0.333 nan 8.250 nan 0.000 0.426 255 L N 5.971 127.148 121.223 -0.076 0.000 2.315 255 L HA 0.372 4.712 4.340 0.000 0.000 0.283 255 L C -0.600 176.238 176.870 -0.054 0.000 1.089 255 L CA -0.128 54.639 54.840 -0.122 0.000 0.833 255 L CB 0.060 41.987 42.059 -0.220 0.000 1.170 255 L HN 0.716 nan 8.230 nan 0.000 0.442 256 L N 6.324 127.535 121.223 -0.019 0.000 2.472 256 L HA 0.275 4.615 4.340 0.000 0.000 0.260 256 L C -1.760 175.065 176.870 -0.075 0.000 1.209 256 L CA -1.883 52.953 54.840 -0.007 0.000 0.817 256 L CB -0.023 42.072 42.059 0.059 0.000 1.106 256 L HN 0.477 nan 8.230 nan 0.000 0.479 257 P HA -0.038 nan 4.420 nan 0.000 0.264 257 P C 0.629 177.634 177.300 -0.492 0.000 1.179 257 P CA 0.945 63.931 63.100 -0.188 0.000 0.763 257 P CB 0.449 32.078 31.700 -0.119 0.000 0.806 258 G N 2.582 111.169 108.800 -0.356 0.000 2.175 258 G HA2 -0.184 3.776 3.960 0.000 0.000 0.265 258 G HA3 -0.184 3.776 3.960 0.000 0.000 0.265 258 G C 0.869 175.637 174.900 -0.221 0.000 0.979 258 G CA 0.556 45.427 45.100 -0.382 0.000 0.663 258 G HN 1.077 nan 8.290 nan 0.000 0.533 259 G N -1.297 107.433 108.800 -0.118 0.000 2.198 259 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 259 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 259 G C 0.693 175.723 174.900 0.217 0.000 1.025 259 G CA 1.424 46.583 45.100 0.098 0.000 0.769 259 G HN 1.044 nan 8.290 nan 0.000 0.507 260 H N -0.904 118.255 119.070 0.148 0.000 2.457 260 H HA 0.167 4.723 4.556 0.000 0.000 0.294 260 H C 1.136 176.595 175.328 0.218 0.000 1.064 260 H CA 1.061 57.190 56.048 0.133 0.000 1.330 260 H CB 0.387 30.202 29.762 0.089 0.000 1.395 260 H HN 0.469 nan 8.280 nan 0.000 0.541 261 D N -0.854 119.769 120.400 0.372 0.000 2.671 261 D HA 0.183 4.823 4.640 0.000 0.000 0.273 261 D C -1.891 174.407 176.300 -0.002 0.000 1.264 261 D CA -0.765 53.408 54.000 0.288 0.000 0.788 261 D CB 1.757 42.679 40.800 0.204 0.000 1.324 261 D HN -0.057 nan 8.370 nan 0.000 0.424 262 L N 1.971 123.031 121.223 -0.272 0.000 2.446 262 L HA 0.529 4.869 4.340 0.000 0.000 0.268 262 L C -1.638 175.220 176.870 -0.021 0.000 0.975 262 L CA -0.349 54.270 54.840 -0.369 0.000 0.848 262 L CB 1.021 42.495 42.059 -0.975 0.000 1.225 262 L HN 0.374 nan 8.230 nan 0.000 0.410 263 L N 5.335 126.566 121.223 0.013 0.000 2.325 263 L HA 0.745 5.085 4.340 0.000 0.000 0.279 263 L C -0.693 176.235 176.870 0.097 0.000 1.054 263 L CA -1.038 53.860 54.840 0.097 0.000 0.804 263 L CB 1.908 44.013 42.059 0.076 0.000 1.200 263 L HN 0.309 nan 8.230 nan 0.000 0.436 264 V N 1.763 121.779 119.914 0.171 0.000 2.577 264 V HA 0.800 4.920 4.120 0.000 0.000 0.303 264 V C -0.251 176.001 176.094 0.264 0.000 1.042 264 V CA -0.432 61.975 62.300 0.178 0.000 0.872 264 V CB 1.651 33.570 31.823 0.161 0.000 0.998 264 V HN 0.905 nan 8.190 nan 0.000 0.423 265 A N 3.303 126.252 122.820 0.214 0.000 2.498 265 A HA 0.901 5.221 4.320 0.000 0.000 0.298 265 A C -1.305 176.387 177.584 0.179 0.000 1.075 265 A CA -0.519 51.608 52.037 0.150 0.000 0.714 265 A CB 2.014 21.067 19.000 0.088 0.000 1.299 265 A HN 0.942 nan 8.150 nan 0.000 0.407 266 H N 1.518 120.548 119.070 -0.066 0.000 2.954 266 H HA 0.495 5.051 4.556 -0.000 0.000 0.361 266 H C -1.866 173.433 175.328 -0.049 0.000 1.122 266 H CA -0.451 55.587 56.048 -0.017 0.000 1.217 266 H CB 1.961 31.753 29.762 0.049 0.000 1.776 266 H HN 0.751 nan 8.280 nan 0.000 0.533 267 N N 3.195 121.673 118.700 -0.370 0.000 2.491 267 N HA 0.158 4.898 4.740 0.000 0.000 0.274 267 N C -1.374 174.042 175.510 -0.156 0.000 1.023 267 N CA -0.288 52.694 53.050 -0.113 0.000 0.902 267 N CB 1.481 40.007 38.487 0.065 0.000 1.267 267 N HN 0.395 nan 8.380 nan 0.000 0.503 268 T N 3.080 117.663 114.554 0.048 0.000 2.870 268 T HA 0.148 4.498 4.350 0.000 0.000 0.300 268 T C -0.576 174.325 174.700 0.336 0.000 0.989 268 T CA 0.236 62.453 62.100 0.195 0.000 1.139 268 T CB 0.060 69.090 68.868 0.269 0.000 0.920 268 T HN 0.360 nan 8.240 nan 0.000 0.537 269 W N 3.506 124.781 121.300 -0.041 0.000 2.478 269 W HA 0.653 5.313 4.660 -0.000 0.000 0.318 269 W C 0.463 176.862 176.519 -0.200 0.000 1.062 269 W CA -0.830 56.440 57.345 -0.125 0.000 1.210 269 W CB 0.392 29.830 29.460 -0.037 0.000 1.325 269 W HN 0.531 nan 8.180 nan 0.000 0.496 270 N N -0.004 118.515 118.700 -0.302 0.000 3.116 270 N HA 0.305 5.045 4.740 0.000 0.000 0.244 270 N C -1.190 173.964 175.510 -0.594 0.000 1.485 270 N CA -0.622 52.246 53.050 -0.303 0.000 0.884 270 N CB 1.493 39.965 38.487 -0.025 0.000 1.415 270 N HN 0.066 nan 8.380 nan 0.000 0.524 271 S N 0.473 116.047 115.700 -0.210 0.000 2.562 271 S HA 0.175 4.645 4.470 0.000 0.000 0.281 271 S C 1.084 175.633 174.600 -0.085 0.000 1.333 271 S CA -0.259 57.841 58.200 -0.167 0.000 1.052 271 S CB 0.073 63.263 63.200 -0.017 0.000 0.884 271 S HN 0.470 nan 8.310 nan 0.000 0.506 272 Y N 1.225 121.360 120.300 -0.275 0.000 2.333 272 Y HA -0.201 4.349 4.550 0.000 0.000 0.290 272 Y C 2.731 178.717 175.900 0.144 0.000 1.144 272 Y CA 0.528 58.450 58.100 -0.298 0.000 1.228 272 Y CB -0.051 37.947 38.460 -0.770 0.000 0.985 272 Y HN 0.739 nan 8.280 nan 0.000 0.542 273 Q N 0.272 120.300 119.800 0.380 0.000 2.437 273 Q HA -0.147 4.193 4.340 0.000 0.000 0.210 273 Q C 0.403 176.539 176.000 0.227 0.000 0.972 273 Q CA 1.238 57.251 55.803 0.350 0.000 0.903 273 Q CB -0.515 28.350 28.738 0.213 0.000 0.967 273 Q HN 0.421 nan 8.270 nan 0.000 0.486 274 N N 0.380 119.182 118.700 0.170 0.000 2.398 274 N HA 0.148 4.888 4.740 0.000 0.000 0.188 274 N C 0.289 175.962 175.510 0.271 0.000 1.122 274 N CA 0.292 53.434 53.050 0.152 0.000 0.866 274 N CB 0.206 38.712 38.487 0.031 0.000 0.970 274 N HN 0.274 nan 8.380 nan 0.000 0.462 275 M N 0.717 120.452 119.600 0.226 0.000 3.131 275 M HA 0.114 4.594 4.480 0.000 0.000 0.213 275 M C -0.560 175.930 176.300 0.317 0.000 1.307 275 M CA 0.319 55.723 55.300 0.173 0.000 1.263 275 M CB -0.351 32.144 32.600 -0.175 0.000 1.419 275 M HN -0.015 nan 8.290 nan 0.000 0.446 276 L N 1.725 123.124 121.223 0.293 0.000 2.257 276 L HA 0.429 4.769 4.340 0.000 0.000 0.290 276 L C 0.006 176.956 176.870 0.134 0.000 1.044 276 L CA -0.541 54.438 54.840 0.232 0.000 0.810 276 L CB 0.512 42.689 42.059 0.196 0.000 1.193 276 L HN 0.246 nan 8.230 nan 0.000 0.425 277 R N 5.086 125.606 120.500 0.034 0.000 2.670 277 R HA 0.692 5.032 4.340 0.000 0.000 0.289 277 R C -0.917 175.300 176.300 -0.139 0.000 0.965 277 R CA -0.694 55.312 56.100 -0.156 0.000 0.899 277 R CB 2.402 32.608 30.300 -0.156 0.000 1.173 277 R HN 0.520 nan 8.270 nan 0.000 0.456 278 I N 3.580 124.024 120.570 -0.211 0.000 2.499 278 I HA 0.408 4.578 4.170 0.000 0.000 0.288 278 I C 0.017 175.984 176.117 -0.250 0.000 1.048 278 I CA -0.734 60.464 61.300 -0.170 0.000 1.062 278 I CB 2.145 40.080 38.000 -0.108 0.000 1.238 278 I HN 0.346 nan 8.210 nan 0.000 0.426 279 I N 6.347 126.784 120.570 -0.222 0.000 2.371 279 I HA 0.242 4.412 4.170 0.000 0.000 0.290 279 I C -0.013 175.902 176.117 -0.336 0.000 1.028 279 I CA -0.208 60.930 61.300 -0.270 0.000 1.345 279 I CB 0.646 38.545 38.000 -0.169 0.000 1.407 279 I HN 0.454 nan 8.210 nan 0.000 0.501 280 K N 6.313 126.344 120.400 -0.615 0.000 2.270 280 K HA 0.473 4.794 4.320 0.000 0.000 0.255 280 K C -0.751 175.503 176.600 -0.577 0.000 0.936 280 K CA -0.950 54.932 56.287 -0.676 0.000 0.809 280 K CB 2.408 34.223 32.500 -1.142 0.000 1.131 280 K HN 0.374 nan 8.250 nan 0.000 0.427 281 K N 3.511 123.788 120.400 -0.206 0.000 2.450 281 K HA 0.269 4.589 4.320 0.000 0.000 0.257 281 K C -1.471 175.259 176.600 0.216 0.000 0.953 281 K CA -0.467 55.811 56.287 -0.016 0.000 0.844 281 K CB 0.773 33.288 32.500 0.026 0.000 1.103 281 K HN 0.566 nan 8.250 nan 0.000 0.429 282 Y N 3.027 123.412 120.300 0.143 0.000 2.360 282 Y HA 0.402 4.952 4.550 -0.000 0.000 0.337 282 Y C 0.120 176.053 175.900 0.056 0.000 1.039 282 Y CA -1.427 56.745 58.100 0.120 0.000 1.109 282 Y CB 1.956 40.533 38.460 0.195 0.000 1.201 282 Y HN 0.324 nan 8.280 nan 0.000 0.458 283 R N 4.656 125.251 120.500 0.157 0.000 2.352 283 R HA 0.437 4.777 4.340 0.000 0.000 0.304 283 R C -1.230 175.047 176.300 -0.038 0.000 1.104 283 R CA -0.345 55.789 56.100 0.057 0.000 0.991 283 R CB 1.016 31.348 30.300 0.053 0.000 1.140 283 R HN 0.555 nan 8.270 nan 0.000 0.540 284 L N 1.342 122.484 121.223 -0.136 0.000 2.376 284 L HA 0.454 4.794 4.340 0.000 0.000 0.267 284 L C 0.616 177.360 176.870 -0.209 0.000 1.035 284 L CA -1.007 53.630 54.840 -0.337 0.000 0.800 284 L CB 1.163 42.699 42.059 -0.871 0.000 1.290 284 L HN 0.353 nan 8.230 nan 0.000 0.462 285 Q N 1.071 120.785 119.800 -0.144 0.000 2.333 285 Q HA 0.396 4.736 4.340 0.000 0.000 0.365 285 Q C -0.865 175.270 176.000 0.224 0.000 0.882 285 Q CA -0.048 55.778 55.803 0.039 0.000 1.124 285 Q CB 0.720 29.501 28.738 0.071 0.000 1.345 285 Q HN 0.450 nan 8.270 nan 0.000 0.409 286 F N 0.692 120.657 119.950 0.024 0.000 2.380 286 F HA 0.400 4.927 4.527 0.000 0.000 0.325 286 F C 1.228 177.035 175.800 0.011 0.000 1.136 286 F CA -0.635 57.371 58.000 0.010 0.000 1.171 286 F CB 1.092 40.094 39.000 0.002 0.000 1.230 286 F HN -0.148 nan 8.300 nan 0.000 0.554 287 R N 0.801 121.414 120.500 0.189 0.000 2.828 287 R HA 0.189 4.529 4.340 0.000 0.000 0.264 287 R C 0.630 176.948 176.300 0.030 0.000 1.022 287 R CA -0.778 55.388 56.100 0.111 0.000 1.021 287 R CB 1.598 31.960 30.300 0.103 0.000 1.163 287 R HN 0.689 nan 8.270 nan 0.000 0.494 288 E N 0.120 120.339 120.200 0.031 0.000 2.204 288 E HA -0.039 4.311 4.350 0.000 0.000 0.194 288 E C 0.703 177.080 176.600 -0.371 0.000 0.989 288 E CA 0.831 57.193 56.400 -0.064 0.000 0.824 288 E CB 0.265 30.014 29.700 0.081 0.000 0.756 288 E HN 0.634 nan 8.360 nan 0.000 0.477 289 G N -0.038 108.336 108.800 -0.710 0.000 2.725 289 G HA2 0.253 4.213 3.960 0.000 0.000 0.288 289 G HA3 0.253 4.213 3.960 0.000 0.000 0.288 289 G C -2.476 172.067 174.900 -0.595 0.000 1.399 289 G CA -0.960 43.388 45.100 -1.253 0.000 0.859 289 G HN -0.219 nan 8.290 nan 0.000 0.479 290 P HA 0.091 nan 4.420 nan 0.000 0.249 290 P C -0.120 177.178 177.300 -0.002 0.000 1.241 290 P CA 0.527 63.542 63.100 -0.141 0.000 0.781 290 P CB 0.471 32.103 31.700 -0.113 0.000 1.088 291 Q N -0.697 119.189 119.800 0.143 0.000 2.377 291 Q HA 0.233 4.573 4.340 0.000 0.000 0.271 291 Q C 0.820 176.943 176.000 0.205 0.000 1.077 291 Q CA -0.432 55.486 55.803 0.192 0.000 0.820 291 Q CB 1.485 30.362 28.738 0.232 0.000 1.347 291 Q HN -0.313 nan 8.270 nan 0.000 0.444 292 E N 0.955 121.221 120.200 0.111 0.000 2.267 292 E HA -0.203 4.147 4.350 0.000 0.000 0.197 292 E C 0.514 177.166 176.600 0.088 0.000 0.998 292 E CA 1.251 57.704 56.400 0.089 0.000 0.830 292 E CB 0.317 30.048 29.700 0.053 0.000 0.751 292 E HN 0.563 nan 8.360 nan 0.000 0.491 293 E N -1.042 119.198 120.200 0.067 0.000 2.268 293 E HA -0.075 4.275 4.350 0.000 0.000 0.195 293 E C -0.179 176.401 176.600 -0.034 0.000 0.995 293 E CA 0.369 56.763 56.400 -0.009 0.000 0.836 293 E CB -0.260 29.390 29.700 -0.084 0.000 0.763 293 E HN 0.335 nan 8.360 nan 0.000 0.491 294 Y N 0.791 121.094 120.300 0.005 0.000 2.578 294 Y HA 0.071 4.621 4.550 0.000 0.000 0.339 294 Y C -1.709 174.200 175.900 0.015 0.000 1.231 294 Y CA -2.076 56.028 58.100 0.007 0.000 1.461 294 Y CB 0.025 38.488 38.460 0.005 0.000 1.323 294 Y HN -0.026 nan 8.280 nan 0.000 0.590 295 P HA 0.030 nan 4.420 nan 0.000 0.270 295 P C -0.661 176.715 177.300 0.126 0.000 1.223 295 P CA -0.245 62.921 63.100 0.111 0.000 0.785 295 P CB 0.508 32.260 31.700 0.088 0.000 0.923 296 L N 1.162 122.441 121.223 0.093 0.000 2.514 296 L HA 0.042 4.382 4.340 0.000 0.000 0.280 296 L C 0.920 177.840 176.870 0.084 0.000 1.223 296 L CA -0.330 54.565 54.840 0.091 0.000 0.864 296 L CB -0.071 42.030 42.059 0.069 0.000 1.118 296 L HN 0.228 nan 8.230 nan 0.000 0.494 297 V N 0.920 120.888 119.914 0.091 0.000 3.139 297 V HA 0.149 4.269 4.120 0.000 0.000 0.307 297 V C 1.206 177.331 176.094 0.052 0.000 1.095 297 V CA 0.291 62.634 62.300 0.072 0.000 1.160 297 V CB 0.707 32.581 31.823 0.085 0.000 1.003 297 V HN 0.945 nan 8.190 nan 0.000 0.489 298 A N 2.541 125.386 122.820 0.042 0.000 1.968 298 A HA 0.230 4.550 4.320 0.000 0.000 0.217 298 A C 1.835 179.439 177.584 0.034 0.000 1.169 298 A CA 1.269 53.328 52.037 0.036 0.000 0.638 298 A CB -0.910 18.111 19.000 0.035 0.000 0.812 298 A HN 1.593 nan 8.150 nan 0.000 0.446 299 G N -0.734 108.085 108.800 0.033 0.000 3.949 299 G HA2 0.167 4.127 3.960 0.000 0.000 0.295 299 G HA3 0.167 4.127 3.960 0.000 0.000 0.295 299 G C 0.472 175.385 174.900 0.023 0.000 1.286 299 G CA -0.199 44.920 45.100 0.031 0.000 1.171 299 G HN 0.312 nan 8.290 nan 0.000 0.586 300 N N 0.800 119.505 118.700 0.008 0.000 2.396 300 N HA -0.029 4.711 4.740 0.000 0.000 0.180 300 N C 0.089 175.596 175.510 -0.004 0.000 1.028 300 N CA 0.523 53.548 53.050 -0.041 0.000 0.893 300 N CB 0.192 38.652 38.487 -0.045 0.000 0.967 300 N HN 0.235 nan 8.380 nan 0.000 0.440 301 N N 0.690 119.414 118.700 0.040 0.000 2.372 301 N HA 0.416 5.156 4.740 0.000 0.000 0.291 301 N C -0.577 175.002 175.510 0.115 0.000 1.024 301 N CA -0.345 52.752 53.050 0.078 0.000 0.873 301 N CB 2.048 40.570 38.487 0.058 0.000 1.206 301 N HN 0.062 nan 8.380 nan 0.000 0.486 302 L N -1.451 119.879 121.223 0.179 0.000 2.556 302 L HA 0.820 5.160 4.340 0.000 0.000 0.257 302 L C -0.875 176.156 176.870 0.268 0.000 0.955 302 L CA -1.234 53.741 54.840 0.225 0.000 0.850 302 L CB 1.744 43.959 42.059 0.259 0.000 1.398 302 L HN 0.182 nan 8.230 nan 0.000 0.412 303 V N -0.091 119.982 119.914 0.265 0.000 2.709 303 V HA 0.898 5.018 4.120 0.000 0.000 0.308 303 V C -0.778 175.488 176.094 0.287 0.000 1.062 303 V CA -0.517 61.887 62.300 0.174 0.000 0.901 303 V CB 1.419 33.292 31.823 0.083 0.000 1.003 303 V HN 0.957 nan 8.190 nan 0.000 0.425 304 F N 1.187 121.110 119.950 -0.045 0.000 2.678 304 F HA 0.858 5.385 4.527 0.000 0.000 0.308 304 F C -0.164 175.566 175.800 -0.117 0.000 1.118 304 F CA -0.754 57.186 58.000 -0.100 0.000 0.959 304 F CB 1.228 40.075 39.000 -0.255 0.000 1.305 304 F HN 0.673 nan 8.300 nan 0.000 0.443 305 S N 1.417 117.132 115.700 0.025 0.000 2.545 305 S HA 0.707 5.177 4.470 0.000 0.000 0.275 305 S C -0.327 174.188 174.600 -0.141 0.000 1.299 305 S CA 0.025 58.152 58.200 -0.122 0.000 1.048 305 S CB 1.444 64.594 63.200 -0.083 0.000 0.938 305 S HN 1.061 nan 8.310 nan 0.000 0.496 306 S N 1.207 116.718 115.700 -0.314 0.000 3.003 306 S HA 0.765 5.235 4.470 0.000 0.000 0.313 306 S C -2.135 172.120 174.600 -0.576 0.000 1.230 306 S CA -0.702 57.361 58.200 -0.228 0.000 0.977 306 S CB 0.318 63.493 63.200 -0.042 0.000 1.340 306 S HN 0.756 nan 8.310 nan 0.000 0.608 307 Y N 0.022 120.314 120.300 -0.013 0.000 2.625 307 Y HA 0.511 5.061 4.550 0.000 0.000 0.338 307 Y C -2.637 173.282 175.900 0.031 0.000 1.123 307 Y CA -1.908 56.197 58.100 0.007 0.000 1.046 307 Y CB 0.968 39.429 38.460 0.003 0.000 1.299 307 Y HN 0.397 nan 8.280 nan 0.000 0.464 308 P HA 0.162 nan 4.420 nan 0.000 0.268 308 P C 0.534 177.920 177.300 0.142 0.000 1.204 308 P CA 1.607 64.789 63.100 0.135 0.000 0.768 308 P CB 0.486 32.253 31.700 0.112 0.000 0.842 309 G N 1.787 110.669 108.800 0.136 0.000 2.148 309 G HA2 -0.209 3.751 3.960 0.000 0.000 0.254 309 G HA3 -0.209 3.751 3.960 0.000 0.000 0.254 309 G C 0.084 175.070 174.900 0.142 0.000 0.981 309 G CA 0.113 45.287 45.100 0.123 0.000 0.670 309 G HN 0.580 nan 8.290 nan 0.000 0.528 310 T N 0.867 115.540 114.554 0.198 0.000 2.809 310 T HA 0.507 4.857 4.350 0.000 0.000 0.296 310 T C 1.258 176.185 174.700 0.378 0.000 1.015 310 T CA -0.051 62.188 62.100 0.231 0.000 0.954 310 T CB 0.955 69.935 68.868 0.187 0.000 0.950 310 T HN 0.735 nan 8.240 nan 0.000 0.450 311 I N 1.007 121.856 120.570 0.465 0.000 3.826 311 I HA 0.485 4.655 4.170 0.000 0.000 0.319 311 I C -0.359 176.220 176.117 0.769 0.000 1.394 311 I CA -0.503 61.167 61.300 0.618 0.000 1.197 311 I CB -0.718 37.594 38.000 0.520 0.000 1.096 311 I HN 0.409 nan 8.210 nan 0.000 0.409 312 F N -1.769 118.442 119.950 0.435 0.000 3.016 312 F HA 0.598 5.125 4.527 0.000 0.000 0.324 312 F C 0.847 176.899 175.800 0.420 0.000 1.196 312 F CA -0.817 57.383 58.000 0.333 0.000 0.929 312 F CB 0.649 39.942 39.000 0.488 0.000 1.440 312 F HN -0.260 nan 8.300 nan 0.000 0.505 313 S N -0.358 115.311 115.700 -0.051 0.000 2.325 313 S HA 0.347 4.817 4.470 0.000 0.000 0.214 313 S C 1.753 176.151 174.600 -0.337 0.000 1.031 313 S CA 2.246 60.356 58.200 -0.150 0.000 0.972 313 S CB -1.059 61.831 63.200 -0.516 0.000 0.908 313 S HN 2.209 nan 8.310 nan 0.000 0.453 314 G N 0.756 109.284 108.800 -0.453 0.000 2.299 314 G HA2 -0.277 3.683 3.960 0.000 0.000 0.237 314 G HA3 -0.277 3.683 3.960 0.000 0.000 0.237 314 G C 0.628 175.671 174.900 0.239 0.000 1.027 314 G CA 0.829 45.855 45.100 -0.124 0.000 0.619 314 G HN 0.530 nan 8.290 nan 0.000 0.513 315 D N 1.223 121.728 120.400 0.175 0.000 2.078 315 D HA 0.134 4.774 4.640 0.000 0.000 0.193 315 D C 0.798 177.163 176.300 0.108 0.000 0.990 315 D CA 1.491 55.609 54.000 0.198 0.000 0.827 315 D CB -0.134 40.727 40.800 0.103 0.000 0.975 315 D HN 0.611 nan 8.370 nan 0.000 0.451 316 D N -1.626 118.660 120.400 -0.190 0.000 2.252 316 D HA 0.482 5.122 4.640 0.000 0.000 0.245 316 D C -1.014 175.077 176.300 -0.349 0.000 1.009 316 D CA -0.514 53.391 54.000 -0.158 0.000 0.870 316 D CB 1.844 42.766 40.800 0.203 0.000 1.251 316 D HN -0.116 nan 8.370 nan 0.000 0.460 317 F N 2.301 121.958 119.950 -0.490 0.000 2.630 317 F HA 0.417 4.944 4.527 -0.000 0.000 0.325 317 F C -2.051 173.567 175.800 -0.302 0.000 1.184 317 F CA -0.509 57.299 58.000 -0.320 0.000 1.011 317 F CB 0.846 39.679 39.000 -0.277 0.000 1.268 317 F HN 0.287 nan 8.300 nan 0.000 0.480 318 Y N 6.200 126.271 120.300 -0.382 0.000 2.442 318 Y HA 0.653 5.203 4.550 -0.000 0.000 0.344 318 Y C -0.583 175.104 175.900 -0.355 0.000 0.976 318 Y CA -1.101 56.894 58.100 -0.175 0.000 1.040 318 Y CB 2.140 40.567 38.460 -0.056 0.000 1.228 318 Y HN 0.363 nan 8.280 nan 0.000 0.451 319 I N 4.854 125.419 120.570 -0.008 0.000 2.355 319 I HA 0.367 4.537 4.170 0.000 0.000 0.288 319 I C -0.874 175.290 176.117 0.080 0.000 0.999 319 I CA -0.463 60.833 61.300 -0.006 0.000 1.163 319 I CB 0.922 38.942 38.000 0.034 0.000 1.316 319 I HN 0.373 nan 8.210 nan 0.000 0.454 320 L N 4.811 126.065 121.223 0.052 0.000 2.334 320 L HA 0.481 4.821 4.340 0.000 0.000 0.275 320 L C 1.504 178.401 176.870 0.045 0.000 1.036 320 L CA -0.483 54.392 54.840 0.058 0.000 0.807 320 L CB 1.550 43.627 42.059 0.031 0.000 1.231 320 L HN 0.708 nan 8.230 nan 0.000 0.438 321 G N -0.041 108.786 108.800 0.046 0.000 2.559 321 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 321 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 321 G C 1.322 176.234 174.900 0.021 0.000 1.126 321 G CA 0.759 45.875 45.100 0.027 0.000 0.778 321 G HN 0.714 nan 8.290 nan 0.000 0.543 322 S N -0.635 115.083 115.700 0.030 0.000 2.603 322 S HA 0.317 4.787 4.470 0.000 0.000 0.229 322 S C 1.864 176.487 174.600 0.037 0.000 0.972 322 S CA 0.905 59.124 58.200 0.032 0.000 0.935 322 S CB -0.174 63.048 63.200 0.036 0.000 0.769 322 S HN 1.428 nan 8.310 nan 0.000 0.536 323 G N 0.458 109.282 108.800 0.041 0.000 2.157 323 G HA2 -0.202 3.758 3.960 0.000 0.000 0.248 323 G HA3 -0.202 3.758 3.960 0.000 0.000 0.248 323 G C -0.128 174.830 174.900 0.096 0.000 0.979 323 G CA 0.187 45.335 45.100 0.080 0.000 0.650 323 G HN 0.525 nan 8.290 nan 0.000 0.529 324 L N 0.232 121.473 121.223 0.030 0.000 2.344 324 L HA 0.763 5.103 4.340 0.000 0.000 0.272 324 L C 0.278 177.101 176.870 -0.077 0.000 1.035 324 L CA -1.279 53.529 54.840 -0.053 0.000 0.807 324 L CB 1.928 43.934 42.059 -0.088 0.000 1.237 324 L HN -0.073 nan 8.230 nan 0.000 0.442 325 V N 0.506 120.310 119.914 -0.183 0.000 2.540 325 V HA 0.516 4.636 4.120 0.000 0.000 0.302 325 V C -0.031 175.895 176.094 -0.280 0.000 1.035 325 V CA -0.507 61.660 62.300 -0.222 0.000 0.873 325 V CB 2.031 33.716 31.823 -0.231 0.000 0.992 325 V HN 0.905 nan 8.190 nan 0.000 0.428 326 T N 3.774 118.194 114.554 -0.224 0.000 2.841 326 T HA 0.905 5.255 4.350 0.000 0.000 0.283 326 T C -0.845 173.897 174.700 0.070 0.000 1.000 326 T CA -0.667 61.327 62.100 -0.176 0.000 0.977 326 T CB 1.689 70.356 68.868 -0.336 0.000 0.979 326 T HN 0.875 nan 8.240 nan 0.000 0.446 327 L N -0.330 120.938 121.223 0.075 0.000 2.622 327 L HA 0.987 5.327 4.340 0.000 0.000 0.258 327 L C -1.708 174.971 176.870 -0.319 0.000 0.996 327 L CA -1.386 53.411 54.840 -0.070 0.000 0.858 327 L CB 2.086 44.161 42.059 0.027 0.000 1.449 327 L HN 0.820 nan 8.230 nan 0.000 0.411 328 E N -0.589 119.299 120.200 -0.520 0.000 2.430 328 E HA 0.748 5.098 4.350 0.000 0.000 0.279 328 E C -1.139 175.304 176.600 -0.263 0.000 1.003 328 E CA -0.517 55.483 56.400 -0.667 0.000 0.801 328 E CB 1.962 30.651 29.700 -1.684 0.000 1.313 328 E HN 0.801 nan 8.360 nan 0.000 0.459 329 T N -1.517 112.893 114.554 -0.238 0.000 2.887 329 T HA 0.631 4.981 4.350 0.000 0.000 0.288 329 T C -0.336 174.260 174.700 -0.174 0.000 1.021 329 T CA -0.833 61.175 62.100 -0.154 0.000 1.000 329 T CB 1.461 70.233 68.868 -0.160 0.000 1.034 329 T HN 0.378 nan 8.240 nan 0.000 0.467 330 T N 2.866 117.362 114.554 -0.097 0.000 2.832 330 T HA 0.347 4.697 4.350 0.000 0.000 0.296 330 T C 1.521 176.239 174.700 0.030 0.000 0.968 330 T CA -0.548 61.537 62.100 -0.025 0.000 1.107 330 T CB 0.237 69.185 68.868 0.134 0.000 0.916 330 T HN 0.723 nan 8.240 nan 0.000 0.517 331 I N 0.421 121.030 120.570 0.066 0.000 3.526 331 I HA 0.473 4.643 4.170 0.000 0.000 0.294 331 I C 1.181 177.376 176.117 0.131 0.000 1.229 331 I CA -0.227 61.129 61.300 0.094 0.000 1.408 331 I CB -0.561 37.500 38.000 0.102 0.000 1.127 331 I HN 0.789 nan 8.210 nan 0.000 0.439 332 G N 2.547 111.452 108.800 0.175 0.000 2.645 332 G HA2 -0.335 3.625 3.960 0.000 0.000 0.246 332 G HA3 -0.335 3.625 3.960 0.000 0.000 0.246 332 G C -0.656 174.345 174.900 0.168 0.000 1.322 332 G CA 0.260 45.491 45.100 0.219 0.000 0.898 332 G HN 0.846 nan 8.290 nan 0.000 0.573 333 N N -0.988 117.814 118.700 0.170 0.000 2.406 333 N HA 0.549 5.289 4.740 0.000 0.000 0.283 333 N C 0.210 175.712 175.510 -0.014 0.000 1.074 333 N CA -0.707 52.338 53.050 -0.009 0.000 0.916 333 N CB 1.551 39.901 38.487 -0.227 0.000 1.639 333 N HN 0.390 nan 8.380 nan 0.000 0.485 334 K N 1.162 121.511 120.400 -0.085 0.000 2.374 334 K HA 0.210 4.530 4.320 0.000 0.000 0.202 334 K C -0.194 176.324 176.600 -0.136 0.000 1.040 334 K CA -0.111 56.142 56.287 -0.056 0.000 1.085 334 K CB -0.179 32.283 32.500 -0.064 0.000 0.873 334 K HN 0.475 nan 8.250 nan 0.000 0.539 335 N N 2.698 121.236 118.700 -0.269 0.000 2.527 335 N HA 0.121 4.861 4.740 0.000 0.000 0.236 335 N C -1.858 173.376 175.510 -0.461 0.000 0.999 335 N CA -2.078 50.809 53.050 -0.270 0.000 0.935 335 N CB 1.431 39.791 38.487 -0.212 0.000 1.132 335 N HN -0.150 nan 8.380 nan 0.000 0.511 336 P HA -0.070 nan 4.420 nan 0.000 0.225 336 P C 0.696 177.864 177.300 -0.220 0.000 1.148 336 P CA 0.587 63.528 63.100 -0.264 0.000 0.779 336 P CB 0.222 31.967 31.700 0.074 0.000 0.780 337 A N -0.231 122.481 122.820 -0.180 0.000 2.216 337 A HA -0.023 4.297 4.320 0.000 0.000 0.214 337 A C 2.097 179.585 177.584 -0.160 0.000 1.160 337 A CA 0.773 52.737 52.037 -0.122 0.000 0.725 337 A CB -1.210 17.745 19.000 -0.076 0.000 0.784 337 A HN 0.198 nan 8.150 nan 0.000 0.472 338 L N -3.186 117.883 121.223 -0.257 0.000 2.585 338 L HA 0.031 4.371 4.340 0.000 0.000 0.226 338 L C 1.810 178.649 176.870 -0.052 0.000 1.113 338 L CA -0.137 54.633 54.840 -0.115 0.000 0.876 338 L CB -0.335 41.647 42.059 -0.128 0.000 1.072 338 L HN 0.608 nan 8.230 nan 0.000 0.468 339 W N 1.883 123.183 121.300 -0.001 0.000 2.421 339 W HA -0.164 4.496 4.660 -0.000 0.000 0.270 339 W C 2.384 178.866 176.519 -0.061 0.000 1.233 339 W CA 0.368 57.713 57.345 0.001 0.000 1.226 339 W CB 0.014 29.475 29.460 0.002 0.000 1.121 339 W HN 0.196 nan 8.180 nan 0.000 0.579 340 K N -0.140 120.262 120.400 0.003 0.000 2.360 340 K HA -0.182 4.138 4.320 0.000 0.000 0.201 340 K C 0.962 177.454 176.600 -0.179 0.000 1.046 340 K CA 1.318 57.517 56.287 -0.148 0.000 0.945 340 K CB -0.947 31.368 32.500 -0.308 0.000 0.750 340 K HN 0.269 nan 8.250 nan 0.000 0.464 341 Y N 1.324 121.693 120.300 0.116 0.000 2.529 341 Y HA 0.097 4.647 4.550 0.000 0.000 0.290 341 Y C 0.325 176.296 175.900 0.119 0.000 1.177 341 Y CA -0.680 57.475 58.100 0.093 0.000 1.305 341 Y CB 0.616 39.115 38.460 0.065 0.000 1.047 341 Y HN -0.185 nan 8.280 nan 0.000 0.522 342 V N 2.641 122.713 119.914 0.264 0.000 2.353 342 V HA 0.191 4.311 4.120 0.000 0.000 0.264 342 V C -0.231 175.940 176.094 0.128 0.000 1.049 342 V CA -0.426 62.001 62.300 0.211 0.000 0.896 342 V CB 0.522 32.488 31.823 0.238 0.000 1.025 342 V HN 0.140 nan 8.190 nan 0.000 0.475 343 Q N 6.125 125.988 119.800 0.105 0.000 2.423 343 Q HA 0.439 4.779 4.340 0.000 0.000 0.278 343 Q C -1.955 174.073 176.000 0.046 0.000 1.097 343 Q CA -1.757 54.087 55.803 0.067 0.000 0.809 343 Q CB 2.654 31.436 28.738 0.073 0.000 1.391 343 Q HN 0.332 nan 8.270 nan 0.000 0.428 344 P HA -0.058 nan 4.420 nan 0.000 0.222 344 P C -0.357 176.938 177.300 -0.008 0.000 1.153 344 P CA 0.837 63.941 63.100 0.007 0.000 0.798 344 P CB 0.762 32.463 31.700 0.002 0.000 0.796 345 Q N -0.596 119.205 119.800 0.000 0.000 2.271 345 Q HA 0.571 4.911 4.340 0.000 0.000 0.258 345 Q C 0.839 176.847 176.000 0.014 0.000 0.936 345 Q CA 0.310 56.105 55.803 -0.014 0.000 0.909 345 Q CB 1.074 29.807 28.738 -0.009 0.000 1.253 345 Q HN 0.211 nan 8.270 nan 0.000 0.440 346 G N 0.793 109.590 108.800 -0.005 0.000 2.157 346 G HA2 -0.224 3.736 3.960 0.000 0.000 0.239 346 G HA3 -0.224 3.736 3.960 0.000 0.000 0.239 346 G C -0.199 174.801 174.900 0.167 0.000 0.982 346 G CA -0.232 44.934 45.100 0.109 0.000 0.650 346 G HN 0.625 nan 8.290 nan 0.000 0.527 347 C N 0.344 119.668 119.300 0.041 0.000 2.431 347 C HA 0.700 5.160 4.460 0.000 0.000 0.321 347 C C 0.368 175.326 174.990 -0.054 0.000 1.202 347 C CA -0.861 58.186 59.018 0.047 0.000 1.398 347 C CB 1.582 29.355 27.740 0.054 0.000 2.047 347 C HN 0.395 nan 8.230 nan 0.000 0.465 348 V N 4.661 124.534 119.914 -0.069 0.000 2.435 348 V HA 0.371 4.491 4.120 0.000 0.000 0.290 348 V C 0.294 176.296 176.094 -0.152 0.000 1.030 348 V CA -0.446 61.751 62.300 -0.172 0.000 0.881 348 V CB 1.480 33.163 31.823 -0.235 0.000 0.983 348 V HN 0.719 nan 8.190 nan 0.000 0.445 349 L N 2.961 124.091 121.223 -0.155 0.000 2.483 349 L HA 0.116 4.456 4.340 0.000 0.000 0.275 349 L C 1.890 178.682 176.870 -0.130 0.000 1.220 349 L CA 0.194 55.000 54.840 -0.058 0.000 0.833 349 L CB 0.367 42.477 42.059 0.084 0.000 1.102 349 L HN 0.774 nan 8.230 nan 0.000 0.490 350 E N 2.927 123.185 120.200 0.097 0.000 2.110 350 E HA -0.202 4.148 4.350 0.000 0.000 0.193 350 E C 1.844 178.552 176.600 0.180 0.000 0.988 350 E CA 1.660 58.170 56.400 0.184 0.000 0.804 350 E CB -0.025 29.968 29.700 0.487 0.000 0.745 350 E HN 0.790 nan 8.360 nan 0.000 0.458 351 W N 0.747 122.047 121.300 -0.001 0.000 2.363 351 W HA -0.138 4.522 4.660 -0.000 0.000 0.296 351 W C 1.739 178.106 176.519 -0.253 0.000 1.212 351 W CA 0.496 57.619 57.345 -0.370 0.000 1.260 351 W CB -1.126 27.702 29.460 -1.052 0.000 1.131 351 W HN -0.050 nan 8.180 nan 0.000 0.530 352 I N 1.513 121.389 120.570 -1.157 0.000 2.202 352 I HA -0.250 3.920 4.170 0.000 0.000 0.242 352 I C 2.985 178.819 176.117 -0.472 0.000 1.091 352 I CA 1.517 62.218 61.300 -0.998 0.000 1.368 352 I CB -0.645 36.716 38.000 -1.064 0.000 1.058 352 I HN -0.142 nan 8.210 nan 0.000 0.410 353 R N 0.650 120.920 120.500 -0.382 0.000 2.105 353 R HA -0.215 4.125 4.340 0.000 0.000 0.239 353 R C 2.180 178.387 176.300 -0.155 0.000 1.135 353 R CA 1.793 57.686 56.100 -0.346 0.000 0.967 353 R CB -0.631 29.299 30.300 -0.616 0.000 0.861 353 R HN 0.383 nan 8.270 nan 0.000 0.442 354 N N 0.861 119.602 118.700 0.067 0.000 2.084 354 N HA -0.131 4.609 4.740 0.000 0.000 0.190 354 N C 1.662 177.090 175.510 -0.137 0.000 1.030 354 N CA 1.387 54.463 53.050 0.044 0.000 0.849 354 N CB -0.217 38.496 38.487 0.376 0.000 1.012 354 N HN -0.031 nan 8.380 nan 0.000 0.423 355 V N 0.128 119.991 119.914 -0.084 0.000 2.343 355 V HA -0.154 3.966 4.120 0.000 0.000 0.247 355 V C 2.447 178.460 176.094 -0.134 0.000 1.051 355 V CA 1.324 63.577 62.300 -0.078 0.000 1.036 355 V CB -0.414 31.425 31.823 0.028 0.000 0.654 355 V HN 0.169 nan 8.190 nan 0.000 0.451 356 V N 0.252 120.052 119.914 -0.190 0.000 2.307 356 V HA -0.239 3.881 4.120 0.000 0.000 0.245 356 V C 2.708 178.646 176.094 -0.260 0.000 1.045 356 V CA 1.972 64.155 62.300 -0.194 0.000 1.024 356 V CB -1.126 30.567 31.823 -0.218 0.000 0.651 356 V HN 0.555 nan 8.190 nan 0.000 0.449 357 A N 0.407 122.969 122.820 -0.431 0.000 1.908 357 A HA -0.255 4.065 4.320 0.000 0.000 0.218 357 A C 2.048 179.346 177.584 -0.477 0.000 1.181 357 A CA 2.178 53.775 52.037 -0.733 0.000 0.627 357 A CB -0.736 17.266 19.000 -1.663 0.000 0.818 357 A HN 0.578 nan 8.150 nan 0.000 0.445 358 N N -0.624 117.927 118.700 -0.248 0.000 2.223 358 N HA -0.119 4.621 4.740 0.000 0.000 0.185 358 N C 1.804 177.293 175.510 -0.035 0.000 1.016 358 N CA 1.212 54.242 53.050 -0.033 0.000 0.863 358 N CB -0.390 37.964 38.487 -0.222 0.000 0.983 358 N HN 0.565 nan 8.380 nan 0.000 0.429 359 R N 0.071 120.534 120.500 -0.061 0.000 2.075 359 R HA 0.147 4.487 4.340 0.000 0.000 0.226 359 R C 1.838 178.135 176.300 -0.005 0.000 1.114 359 R CA 0.673 56.770 56.100 -0.004 0.000 0.972 359 R CB 0.054 30.374 30.300 0.033 0.000 0.869 359 R HN 0.180 nan 8.270 nan 0.000 0.437 360 L N -0.010 121.185 121.223 -0.047 0.000 2.354 360 L HA 0.239 4.579 4.340 0.000 0.000 0.212 360 L C 0.814 177.675 176.870 -0.014 0.000 1.091 360 L CA -0.264 54.555 54.840 -0.035 0.000 0.828 360 L CB -0.031 41.983 42.059 -0.075 0.000 0.973 360 L HN 0.081 nan 8.230 nan 0.000 0.461 361 A N 0.380 123.197 122.820 -0.005 0.000 2.511 361 A HA 0.148 4.468 4.320 0.000 0.000 0.242 361 A C 1.018 178.637 177.584 0.058 0.000 1.069 361 A CA 0.067 52.135 52.037 0.052 0.000 0.763 361 A CB 0.325 19.439 19.000 0.190 0.000 1.001 361 A HN 0.217 nan 8.150 nan 0.000 0.498 362 L N 0.844 122.096 121.223 0.047 0.000 2.556 362 L HA 0.193 4.533 4.340 0.000 0.000 0.226 362 L C 0.032 176.926 176.870 0.041 0.000 1.089 362 L CA 0.884 55.748 54.840 0.041 0.000 0.864 362 L CB -0.685 41.393 42.059 0.031 0.000 1.067 362 L HN 1.003 nan 8.230 nan 0.000 0.477 363 D N -3.683 116.745 120.400 0.048 0.000 2.665 363 D HA 0.187 4.827 4.640 0.000 0.000 0.287 363 D C 0.785 177.110 176.300 0.043 0.000 1.266 363 D CA 0.027 54.045 54.000 0.031 0.000 0.830 363 D CB 0.495 41.308 40.800 0.022 0.000 1.356 363 D HN -0.140 nan 8.370 nan 0.000 0.437 364 G N -0.282 108.519 108.800 0.001 0.000 2.418 364 G HA2 -0.033 3.927 3.960 0.000 0.000 0.217 364 G HA3 -0.033 3.927 3.960 0.000 0.000 0.217 364 G C 1.369 176.303 174.900 0.056 0.000 1.158 364 G CA 1.575 46.667 45.100 -0.013 0.000 0.771 364 G HN 0.735 nan 8.290 nan 0.000 0.545 365 A N 0.307 123.147 122.820 0.033 0.000 1.883 365 A HA -0.042 4.279 4.320 0.000 0.000 0.217 365 A C 2.534 180.149 177.584 0.052 0.000 1.186 365 A CA 2.526 54.584 52.037 0.035 0.000 0.624 365 A CB -0.998 18.009 19.000 0.012 0.000 0.822 365 A HN 0.299 nan 8.150 nan 0.000 0.444 366 T N -1.953 112.632 114.554 0.052 0.000 2.777 366 T HA -0.184 4.166 4.350 0.000 0.000 0.266 366 T C 1.468 176.196 174.700 0.047 0.000 1.040 366 T CA 1.375 63.495 62.100 0.033 0.000 1.141 366 T CB -0.333 68.550 68.868 0.026 0.000 0.868 366 T HN 0.698 nan 8.240 nan 0.000 0.444 367 W N 1.866 123.111 121.300 -0.091 0.000 2.335 367 W HA -0.162 4.498 4.660 0.000 0.000 0.311 367 W C 2.600 179.054 176.519 -0.108 0.000 1.213 367 W CA 1.533 58.799 57.345 -0.131 0.000 1.274 367 W CB -0.417 28.929 29.460 -0.189 0.000 1.148 367 W HN 0.245 nan 8.180 nan 0.000 0.498 368 A N -0.122 122.880 122.820 0.303 0.000 1.898 368 A HA -0.218 4.102 4.320 0.000 0.000 0.216 368 A C 1.694 179.304 177.584 0.043 0.000 1.181 368 A CA 2.088 54.264 52.037 0.232 0.000 0.620 368 A CB -1.045 18.067 19.000 0.187 0.000 0.819 368 A HN 0.286 nan 8.150 nan 0.000 0.442 369 D N -0.297 120.100 120.400 -0.006 0.000 2.123 369 D HA -0.110 4.530 4.640 0.000 0.000 0.196 369 D C 2.055 178.279 176.300 -0.126 0.000 0.992 369 D CA 1.493 55.456 54.000 -0.062 0.000 0.833 369 D CB -0.334 40.434 40.800 -0.053 0.000 0.954 369 D HN 0.223 nan 8.370 nan 0.000 0.455 370 V N 0.468 120.278 119.914 -0.174 0.000 2.379 370 V HA -0.180 3.940 4.120 0.000 0.000 0.245 370 V C 2.117 178.030 176.094 -0.302 0.000 1.044 370 V CA 1.056 63.212 62.300 -0.241 0.000 1.036 370 V CB -0.516 31.131 31.823 -0.293 0.000 0.664 370 V HN 0.088 nan 8.190 nan 0.000 0.453 371 F N 2.246 121.838 119.950 -0.598 0.000 2.234 371 F HA -0.168 4.359 4.527 0.000 0.000 0.299 371 F C 2.353 177.941 175.800 -0.353 0.000 1.087 371 F CA 1.898 59.494 58.000 -0.674 0.000 1.340 371 F CB -0.188 38.136 39.000 -1.125 0.000 1.031 371 F HN 0.196 nan 8.300 nan 0.000 0.500 372 K N 0.551 120.822 120.400 -0.215 0.000 2.459 372 K HA 0.011 4.331 4.320 0.000 0.000 0.193 372 K C 0.433 176.862 176.600 -0.285 0.000 1.030 372 K CA 0.020 56.178 56.287 -0.216 0.000 1.026 372 K CB -0.280 32.184 32.500 -0.059 0.000 0.809 372 K HN 0.153 nan 8.250 nan 0.000 0.504 373 R N 0.683 120.995 120.500 -0.313 0.000 2.590 373 R HA 0.044 4.384 4.340 0.000 0.000 0.274 373 R C -0.485 175.639 176.300 -0.292 0.000 1.061 373 R CA 0.052 55.911 56.100 -0.401 0.000 1.081 373 R CB -0.145 29.921 30.300 -0.390 0.000 0.984 373 R HN 0.223 nan 8.270 nan 0.000 0.448 374 F N -0.386 119.459 119.950 -0.176 0.000 3.067 374 F HA -0.281 4.246 4.527 -0.000 0.000 0.279 374 F C 0.552 176.245 175.800 -0.178 0.000 0.945 374 F CA 0.193 58.098 58.000 -0.157 0.000 0.948 374 F CB -1.548 37.355 39.000 -0.163 0.000 0.898 374 F HN 0.611 nan 8.300 nan 0.000 0.746 375 N N 1.453 120.103 118.700 -0.083 0.000 2.411 375 N HA 0.059 4.799 4.740 0.000 0.000 0.265 375 N C 1.005 176.514 175.510 -0.002 0.000 1.266 375 N CA 0.799 53.788 53.050 -0.101 0.000 0.889 375 N CB 1.052 39.483 38.487 -0.094 0.000 1.069 375 N HN 0.283 nan 8.380 nan 0.000 0.476 376 S N 2.570 118.276 115.700 0.010 0.000 2.496 376 S HA 0.107 4.577 4.470 0.000 0.000 0.224 376 S C 1.483 176.173 174.600 0.151 0.000 0.996 376 S CA 0.306 58.553 58.200 0.078 0.000 0.927 376 S CB -0.612 62.630 63.200 0.070 0.000 0.774 376 S HN 1.022 nan 8.310 nan 0.000 0.524 377 G N 1.592 110.490 108.800 0.164 0.000 2.179 377 G HA2 -0.242 3.718 3.960 0.000 0.000 0.257 377 G HA3 -0.242 3.718 3.960 0.000 0.000 0.257 377 G C 0.153 175.244 174.900 0.320 0.000 1.010 377 G CA 0.647 45.892 45.100 0.242 0.000 0.736 377 G HN 1.309 nan 8.290 nan 0.000 0.513 378 T N -3.914 110.809 114.554 0.283 0.000 2.907 378 T HA 0.580 4.930 4.350 0.000 0.000 0.292 378 T C 0.135 175.087 174.700 0.421 0.000 1.043 378 T CA -0.121 62.169 62.100 0.317 0.000 1.003 378 T CB 2.016 71.023 68.868 0.232 0.000 1.084 378 T HN 1.391 nan 8.240 nan 0.000 0.483 379 Y N 1.421 121.878 120.300 0.263 0.000 2.988 379 Y HA -0.242 4.308 4.550 -0.000 0.000 0.193 379 Y C -0.476 175.622 175.900 0.330 0.000 1.388 379 Y CA -0.474 57.803 58.100 0.295 0.000 0.904 379 Y CB -1.163 37.507 38.460 0.350 0.000 1.297 379 Y HN 0.719 nan 8.280 nan 0.000 0.432 380 N N 4.010 122.951 118.700 0.400 0.000 2.405 380 N HA 0.109 4.849 4.740 0.000 0.000 0.260 380 N C -0.495 175.124 175.510 0.182 0.000 1.152 380 N CA 0.329 53.555 53.050 0.294 0.000 0.948 380 N CB 0.580 39.230 38.487 0.271 0.000 1.111 380 N HN 0.401 nan 8.380 nan 0.000 0.485 381 N N 0.907 119.701 118.700 0.156 0.000 2.380 381 N HA 0.156 4.896 4.740 0.000 0.000 0.290 381 N C -0.611 174.926 175.510 0.046 0.000 1.236 381 N CA -0.526 52.498 53.050 -0.043 0.000 0.780 381 N CB 1.777 40.029 38.487 -0.393 0.000 1.438 381 N HN 0.427 nan 8.380 nan 0.000 0.491 382 Q N 0.883 120.646 119.800 -0.061 0.000 2.331 382 Q HA 0.254 4.594 4.340 0.000 0.000 0.257 382 Q C -1.316 174.601 176.000 -0.139 0.000 0.957 382 Q CA -0.514 55.296 55.803 0.012 0.000 0.923 382 Q CB 0.638 29.395 28.738 0.030 0.000 1.212 382 Q HN 0.461 nan 8.270 nan 0.000 0.443 383 W N 4.279 125.533 121.300 -0.076 0.000 2.417 383 W HA 0.419 5.078 4.660 -0.000 0.000 0.317 383 W C -0.306 176.028 176.519 -0.308 0.000 1.121 383 W CA -0.562 56.643 57.345 -0.234 0.000 1.208 383 W CB 1.298 30.541 29.460 -0.362 0.000 1.253 383 W HN 0.512 nan 8.180 nan 0.000 0.533 384 M N 4.468 123.999 119.600 -0.115 0.000 2.227 384 M HA 0.427 4.907 4.480 0.000 0.000 0.335 384 M C -1.117 174.984 176.300 -0.332 0.000 1.053 384 M CA -0.600 54.533 55.300 -0.277 0.000 0.973 384 M CB 1.228 33.672 32.600 -0.260 0.000 1.623 384 M HN 0.097 nan 8.290 nan 0.000 0.434 385 I N 3.577 123.897 120.570 -0.416 0.000 2.410 385 I HA 0.405 4.576 4.170 0.000 0.000 0.286 385 I C -0.701 175.199 176.117 -0.362 0.000 1.009 385 I CA -0.538 60.478 61.300 -0.473 0.000 1.111 385 I CB 1.550 39.192 38.000 -0.597 0.000 1.262 385 I HN 0.295 nan 8.210 nan 0.000 0.443 386 V N 4.745 124.445 119.914 -0.356 0.000 2.394 386 V HA 0.335 4.455 4.120 0.000 0.000 0.282 386 V C -0.433 175.460 176.094 -0.335 0.000 1.031 386 V CA -0.433 61.643 62.300 -0.373 0.000 0.881 386 V CB 1.666 33.193 31.823 -0.493 0.000 0.982 386 V HN 0.633 nan 8.190 nan 0.000 0.451 387 D N 3.238 123.505 120.400 -0.221 0.000 2.454 387 D HA 0.247 4.887 4.640 0.000 0.000 0.225 387 D C 0.502 176.824 176.300 0.037 0.000 1.081 387 D CA -0.258 53.691 54.000 -0.085 0.000 0.864 387 D CB 0.713 41.494 40.800 -0.031 0.000 1.040 387 D HN 0.536 nan 8.370 nan 0.000 0.517 388 Y N 2.155 122.530 120.300 0.126 0.000 2.497 388 Y HA -0.088 4.462 4.550 0.000 0.000 0.292 388 Y C 2.111 178.220 175.900 0.348 0.000 1.137 388 Y CA 0.530 58.807 58.100 0.295 0.000 1.285 388 Y CB 0.385 39.012 38.460 0.279 0.000 0.991 388 Y HN 0.281 nan 8.280 nan 0.000 0.556 389 K N -0.253 120.348 120.400 0.335 0.000 2.280 389 K HA -0.107 4.213 4.320 0.000 0.000 0.202 389 K C 1.913 178.639 176.600 0.210 0.000 1.047 389 K CA 0.993 57.427 56.287 0.244 0.000 0.942 389 K CB -0.097 32.486 32.500 0.138 0.000 0.739 389 K HN 0.226 nan 8.250 nan 0.000 0.457 390 A N 0.619 123.562 122.820 0.205 0.000 2.275 390 A HA 0.069 4.389 4.320 0.000 0.000 0.212 390 A C 0.201 177.904 177.584 0.199 0.000 1.201 390 A CA -0.304 51.822 52.037 0.148 0.000 0.843 390 A CB -0.055 19.005 19.000 0.100 0.000 0.873 390 A HN 0.222 nan 8.150 nan 0.000 0.492 391 F N 0.520 120.555 119.950 0.142 0.000 2.411 391 F HA 0.570 5.097 4.527 0.000 0.000 0.355 391 F C -0.608 175.146 175.800 -0.077 0.000 1.117 391 F CA -1.862 56.196 58.000 0.097 0.000 1.139 391 F CB 1.057 40.184 39.000 0.212 0.000 1.120 391 F HN -0.007 nan 8.300 nan 0.000 0.493 392 L N 9.724 130.449 121.223 -0.831 0.000 2.276 392 L HA 0.585 4.925 4.340 0.000 0.000 0.286 392 L C -2.498 173.668 176.870 -1.174 0.000 1.024 392 L CA -2.452 51.899 54.840 -0.816 0.000 0.826 392 L CB 0.761 42.593 42.059 -0.378 0.000 1.211 392 L HN 0.414 nan 8.230 nan 0.000 0.422 393 P HA 0.157 nan 4.420 nan 0.000 0.262 393 P C -0.310 176.822 177.300 -0.281 0.000 1.182 393 P CA 0.515 63.231 63.100 -0.639 0.000 0.761 393 P CB 0.355 31.858 31.700 -0.329 0.000 0.795 394 N N -0.642 118.008 118.700 -0.083 0.000 2.972 394 N HA -0.134 4.606 4.740 0.000 0.000 0.225 394 N C 0.701 176.198 175.510 -0.021 0.000 0.883 394 N CA 1.723 54.790 53.050 0.029 0.000 1.010 394 N CB -1.983 36.534 38.487 0.051 0.000 1.052 394 N HN 0.612 nan 8.380 nan 0.000 0.598 395 G N 1.276 110.011 108.800 -0.109 0.000 2.572 395 G HA2 0.531 4.491 3.960 0.000 0.000 0.261 395 G HA3 0.531 4.491 3.960 0.000 0.000 0.261 395 G C -1.744 173.153 174.900 -0.006 0.000 1.197 395 G CA -0.403 44.645 45.100 -0.088 0.000 0.870 395 G HN 0.086 nan 8.290 nan 0.000 0.548 396 P HA 0.221 nan 4.420 nan 0.000 0.277 396 P C 0.142 177.269 177.300 -0.288 0.000 1.271 396 P CA -0.484 62.580 63.100 -0.061 0.000 0.795 396 P CB 0.882 32.539 31.700 -0.072 0.000 1.101 397 S N 0.895 116.285 115.700 -0.517 0.000 2.546 397 S HA 0.070 4.540 4.470 0.000 0.000 0.290 397 S C -1.176 173.102 174.600 -0.537 0.000 1.290 397 S CA -0.827 56.726 58.200 -1.078 0.000 1.069 397 S CB -0.608 62.177 63.200 -0.692 0.000 0.846 397 S HN 0.299 nan 8.310 nan 0.000 0.495 398 P HA 0.243 nan 4.420 nan 0.000 0.249 398 P C 1.042 178.244 177.300 -0.164 0.000 1.229 398 P CA 0.803 63.767 63.100 -0.227 0.000 0.788 398 P CB -0.278 31.334 31.700 -0.146 0.000 1.072 399 G N 0.226 108.909 108.800 -0.195 0.000 2.304 399 G HA2 -0.242 3.718 3.960 0.000 0.000 0.252 399 G HA3 -0.242 3.718 3.960 0.000 0.000 0.252 399 G C 0.280 175.145 174.900 -0.058 0.000 1.014 399 G CA 0.468 45.504 45.100 -0.106 0.000 0.619 399 G HN 0.816 nan 8.290 nan 0.000 0.525 400 S N -2.393 113.275 115.700 -0.052 0.000 2.615 400 S HA 0.761 5.231 4.470 0.000 0.000 0.269 400 S C 0.513 175.105 174.600 -0.013 0.000 1.161 400 S CA 0.416 58.600 58.200 -0.026 0.000 0.817 400 S CB 1.649 64.835 63.200 -0.023 0.000 1.131 400 S HN 1.210 nan 8.310 nan 0.000 0.467 401 R N -1.374 119.118 120.500 -0.014 0.000 3.606 401 R HA -0.185 4.155 4.340 0.000 0.000 0.439 401 R C 1.190 177.485 176.300 -0.008 0.000 0.585 401 R CA 1.297 57.391 56.100 -0.010 0.000 1.521 401 R CB -2.641 27.662 30.300 0.004 0.000 2.112 401 R HN 0.522 nan 8.270 nan 0.000 0.375 402 V N 0.688 120.615 119.914 0.021 0.000 2.379 402 V HA -0.050 4.070 4.120 0.000 0.000 0.245 402 V C 0.928 176.973 176.094 -0.081 0.000 1.044 402 V CA 1.879 64.200 62.300 0.035 0.000 1.036 402 V CB -0.224 31.707 31.823 0.180 0.000 0.664 402 V HN 0.237 nan 8.190 nan 0.000 0.453 403 L N -0.107 121.051 121.223 -0.109 0.000 2.409 403 L HA 0.609 4.949 4.340 0.000 0.000 0.272 403 L C -0.585 176.134 176.870 -0.252 0.000 0.980 403 L CA 0.237 54.937 54.840 -0.232 0.000 0.826 403 L CB 1.892 43.777 42.059 -0.290 0.000 1.268 403 L HN 0.007 nan 8.230 nan 0.000 0.407 404 T N 5.918 120.305 114.554 -0.278 0.000 2.829 404 T HA 0.674 5.024 4.350 0.000 0.000 0.280 404 T C -0.635 173.882 174.700 -0.306 0.000 0.999 404 T CA -0.382 61.582 62.100 -0.227 0.000 0.983 404 T CB 1.388 70.170 68.868 -0.142 0.000 0.968 404 T HN 0.315 nan 8.240 nan 0.000 0.446 405 I N 3.523 123.946 120.570 -0.244 0.000 2.465 405 I HA 0.525 4.695 4.170 0.000 0.000 0.291 405 I C -0.572 175.624 176.117 0.132 0.000 1.014 405 I CA -0.899 60.264 61.300 -0.228 0.000 1.093 405 I CB 1.750 39.437 38.000 -0.520 0.000 1.267 405 I HN 0.540 nan 8.210 nan 0.000 0.431 406 L N 6.172 127.508 121.223 0.187 0.000 2.385 406 L HA 0.562 4.902 4.340 0.000 0.000 0.273 406 L C -0.827 176.284 176.870 0.401 0.000 0.990 406 L CA -0.207 54.828 54.840 0.325 0.000 0.821 406 L CB 2.079 44.316 42.059 0.297 0.000 1.279 406 L HN 0.594 nan 8.230 nan 0.000 0.412 407 E N 4.298 124.768 120.200 0.451 0.000 2.210 407 E HA 0.325 4.675 4.350 0.000 0.000 0.266 407 E C -1.618 175.174 176.600 0.321 0.000 0.883 407 E CA -0.670 55.969 56.400 0.399 0.000 0.761 407 E CB 2.530 32.521 29.700 0.484 0.000 1.156 407 E HN 0.491 nan 8.360 nan 0.000 0.412 408 Q N 4.372 124.365 119.800 0.322 0.000 2.340 408 Q HA 0.548 4.888 4.340 0.000 0.000 0.268 408 Q C -1.095 175.031 176.000 0.211 0.000 1.031 408 Q CA -0.548 55.421 55.803 0.276 0.000 0.804 408 Q CB 1.193 30.167 28.738 0.392 0.000 1.286 408 Q HN 0.699 nan 8.270 nan 0.000 0.448 409 I N -0.462 120.193 120.570 0.141 0.000 3.239 409 I HA 0.714 4.884 4.170 0.000 0.000 0.314 409 I C -2.650 173.521 176.117 0.090 0.000 1.126 409 I CA -3.402 57.966 61.300 0.113 0.000 0.973 409 I CB 2.092 40.126 38.000 0.056 0.000 1.252 409 I HN 0.395 nan 8.210 nan 0.000 0.463 410 P HA 0.165 nan 4.420 nan 0.000 0.267 410 P C 0.638 177.948 177.300 0.017 0.000 1.205 410 P CA 1.097 64.287 63.100 0.150 0.000 0.765 410 P CB 0.641 32.492 31.700 0.251 0.000 0.828 411 G N 2.236 110.954 108.800 -0.137 0.000 2.184 411 G HA2 -0.285 3.675 3.960 0.000 0.000 0.264 411 G HA3 -0.285 3.675 3.960 0.000 0.000 0.264 411 G C -0.013 174.689 174.900 -0.329 0.000 0.975 411 G CA 0.369 45.145 45.100 -0.541 0.000 0.642 411 G HN 0.618 nan 8.290 nan 0.000 0.536 412 M N 0.173 119.682 119.600 -0.152 0.000 2.322 412 M HA 0.605 5.085 4.480 0.000 0.000 0.285 412 M C -1.768 174.514 176.300 -0.030 0.000 1.119 412 M CA -0.668 54.569 55.300 -0.104 0.000 0.953 412 M CB 2.346 34.895 32.600 -0.086 0.000 1.701 412 M HN 0.107 nan 8.290 nan 0.000 0.479 413 V N 4.852 124.745 119.914 -0.036 0.000 2.638 413 V HA 0.677 4.797 4.120 0.000 0.000 0.306 413 V C -0.935 175.131 176.094 -0.046 0.000 1.052 413 V CA -0.668 61.644 62.300 0.019 0.000 0.885 413 V CB 2.149 33.997 31.823 0.042 0.000 0.999 413 V HN 0.702 nan 8.190 nan 0.000 0.424 414 V N 5.098 124.971 119.914 -0.067 0.000 2.604 414 V HA 0.697 4.817 4.120 0.000 0.000 0.305 414 V C -0.537 175.387 176.094 -0.283 0.000 1.043 414 V CA -0.577 61.537 62.300 -0.310 0.000 0.888 414 V CB 2.161 33.612 31.823 -0.620 0.000 0.995 414 V HN 0.614 nan 8.190 nan 0.000 0.429 415 V N 2.746 122.490 119.914 -0.283 0.000 2.789 415 V HA 0.978 5.098 4.120 0.000 0.000 0.311 415 V C -0.119 175.938 176.094 -0.061 0.000 1.073 415 V CA -0.438 61.825 62.300 -0.061 0.000 0.921 415 V CB 1.823 33.649 31.823 0.004 0.000 1.009 415 V HN 1.121 nan 8.190 nan 0.000 0.426 416 A N 2.028 124.929 122.820 0.135 0.000 2.574 416 A HA 0.662 4.982 4.320 0.000 0.000 0.297 416 A C -1.337 176.277 177.584 0.050 0.000 1.062 416 A CA -0.549 51.564 52.037 0.127 0.000 0.686 416 A CB 1.698 20.888 19.000 0.317 0.000 1.285 416 A HN 0.756 nan 8.150 nan 0.000 0.403 417 D N 1.237 121.642 120.400 0.009 0.000 2.317 417 D HA 0.225 4.865 4.640 0.000 0.000 0.252 417 D C -0.147 176.119 176.300 -0.056 0.000 1.174 417 D CA 0.077 54.051 54.000 -0.043 0.000 0.866 417 D CB 0.831 41.616 40.800 -0.025 0.000 1.127 417 D HN 0.334 nan 8.370 nan 0.000 0.467 418 K N 2.749 123.057 120.400 -0.154 0.000 2.514 418 K HA 0.099 4.419 4.320 0.000 0.000 0.207 418 K C 1.270 177.817 176.600 -0.089 0.000 1.035 418 K CA -0.129 56.053 56.287 -0.175 0.000 1.113 418 K CB 0.507 32.708 32.500 -0.497 0.000 0.846 418 K HN 0.389 nan 8.250 nan 0.000 0.491 419 T N 1.034 115.569 114.554 -0.031 0.000 2.684 419 T HA -0.171 4.179 4.350 0.000 0.000 0.267 419 T C 1.924 176.719 174.700 0.159 0.000 1.036 419 T CA 1.767 63.913 62.100 0.077 0.000 1.148 419 T CB 0.044 68.947 68.868 0.059 0.000 0.863 419 T HN 0.347 nan 8.240 nan 0.000 0.436 420 A N 1.298 124.167 122.820 0.083 0.000 1.902 420 A HA -0.124 4.196 4.320 0.000 0.000 0.217 420 A C 2.197 179.856 177.584 0.126 0.000 1.181 420 A CA 2.033 54.127 52.037 0.094 0.000 0.623 420 A CB -0.598 18.431 19.000 0.049 0.000 0.818 420 A HN 0.512 nan 8.150 nan 0.000 0.443 421 E N -0.312 119.948 120.200 0.100 0.000 2.106 421 E HA -0.159 4.191 4.350 0.000 0.000 0.192 421 E C 1.778 178.431 176.600 0.087 0.000 0.984 421 E CA 1.252 57.711 56.400 0.098 0.000 0.806 421 E CB -0.357 29.419 29.700 0.127 0.000 0.750 421 E HN 0.427 nan 8.360 nan 0.000 0.458 422 L N -0.347 120.934 121.223 0.098 0.000 2.046 422 L HA -0.135 4.205 4.340 0.000 0.000 0.208 422 L C 1.886 178.755 176.870 -0.002 0.000 1.077 422 L CA 1.833 56.696 54.840 0.037 0.000 0.747 422 L CB -0.733 41.325 42.059 -0.001 0.000 0.896 422 L HN 0.247 nan 8.230 nan 0.000 0.432 423 Y N -0.231 120.085 120.300 0.027 0.000 2.373 423 Y HA -0.186 4.364 4.550 -0.000 0.000 0.293 423 Y C 2.656 178.575 175.900 0.032 0.000 1.129 423 Y CA 1.751 59.873 58.100 0.037 0.000 1.226 423 Y CB -0.153 38.328 38.460 0.036 0.000 1.000 423 Y HN 0.243 nan 8.280 nan 0.000 0.549 424 K N -0.125 120.370 120.400 0.158 0.000 2.031 424 K HA -0.140 4.180 4.320 0.000 0.000 0.205 424 K C 2.002 178.639 176.600 0.061 0.000 1.049 424 K CA 1.861 58.207 56.287 0.098 0.000 0.939 424 K CB -0.148 32.398 32.500 0.077 0.000 0.717 424 K HN 0.354 nan 8.250 nan 0.000 0.438 425 T N -2.855 111.715 114.554 0.026 0.000 3.057 425 T HA -0.018 4.332 4.350 0.000 0.000 0.254 425 T C 1.001 175.759 174.700 0.096 0.000 1.094 425 T CA 1.088 63.197 62.100 0.015 0.000 1.088 425 T CB -0.202 68.575 68.868 -0.152 0.000 0.934 425 T HN 0.479 nan 8.240 nan 0.000 0.497 426 T N -1.593 112.988 114.554 0.045 0.000 5.975 426 T HA -0.220 4.130 4.350 0.000 0.000 0.273 426 T C -0.008 174.768 174.700 0.128 0.000 2.189 426 T CA 1.232 63.355 62.100 0.039 0.000 3.660 426 T CB -3.141 65.756 68.868 0.049 0.000 1.044 426 T HN 1.288 nan 8.240 nan 0.000 1.166 427 Y N -2.592 117.674 120.300 -0.057 0.000 2.656 427 Y HA 0.699 5.249 4.550 0.000 0.000 0.334 427 Y C -1.555 174.339 175.900 -0.010 0.000 1.179 427 Y CA -2.309 55.755 58.100 -0.060 0.000 1.050 427 Y CB 0.636 39.038 38.460 -0.097 0.000 1.308 427 Y HN 0.363 nan 8.280 nan 0.000 0.456 428 W N 3.078 124.274 121.300 -0.174 0.000 2.756 428 W HA 0.824 5.484 4.660 -0.000 0.000 0.333 428 W C -1.774 174.616 176.519 -0.215 0.000 1.025 428 W CA -0.920 56.236 57.345 -0.314 0.000 1.246 428 W CB 2.044 31.332 29.460 -0.287 0.000 1.358 428 W HN 1.066 nan 8.180 nan 0.000 0.444 429 A N 3.452 125.879 122.820 -0.656 0.000 2.320 429 A HA 0.740 5.060 4.320 0.000 0.000 0.334 429 A C -1.004 176.186 177.584 -0.655 0.000 1.147 429 A CA -0.461 51.201 52.037 -0.626 0.000 0.820 429 A CB 1.899 20.428 19.000 -0.786 0.000 1.218 429 A HN 0.447 nan 8.150 nan 0.000 0.482 430 S N -0.148 115.293 115.700 -0.431 0.000 2.541 430 S HA 0.711 5.181 4.470 0.000 0.000 0.280 430 S C -1.419 173.001 174.600 -0.299 0.000 1.112 430 S CA -0.383 57.537 58.200 -0.466 0.000 0.925 430 S CB 0.772 63.895 63.200 -0.128 0.000 1.067 430 S HN 1.266 nan 8.310 nan 0.000 0.479 431 Y N 1.590 121.822 120.300 -0.113 0.000 3.097 431 Y HA 0.416 4.966 4.550 0.000 0.000 0.233 431 Y C -0.021 175.746 175.900 -0.221 0.000 0.867 431 Y CA -1.011 56.974 58.100 -0.192 0.000 1.133 431 Y CB -1.465 36.919 38.460 -0.126 0.000 1.231 431 Y HN 0.749 nan 8.280 nan 0.000 0.646 432 N N 0.509 119.120 118.700 -0.148 0.000 2.800 432 N HA -0.211 4.529 4.740 0.000 0.000 0.250 432 N C -0.991 174.531 175.510 0.020 0.000 1.078 432 N CA 1.277 54.278 53.050 -0.080 0.000 0.804 432 N CB -0.956 37.457 38.487 -0.123 0.000 1.135 432 N HN 0.605 nan 8.380 nan 0.000 0.565 433 I N 0.350 120.957 120.570 0.062 0.000 2.533 433 I HA 0.389 4.559 4.170 0.000 0.000 0.290 433 I C -2.315 173.980 176.117 0.298 0.000 1.056 433 I CA -2.112 59.332 61.300 0.240 0.000 1.057 433 I CB 2.161 40.407 38.000 0.410 0.000 1.240 433 I HN -0.266 nan 8.210 nan 0.000 0.423 434 P HA -0.016 nan 4.420 nan 0.000 0.271 434 P C -0.147 177.174 177.300 0.034 0.000 1.216 434 P CA 0.102 63.327 63.100 0.209 0.000 0.771 434 P CB 0.829 32.667 31.700 0.229 0.000 0.864 435 Y N 3.676 123.743 120.300 -0.388 0.000 2.243 435 Y HA 0.091 4.641 4.550 0.000 0.000 0.293 435 Y C 0.613 176.148 175.900 -0.608 0.000 1.124 435 Y CA 0.602 58.114 58.100 -0.980 0.000 1.159 435 Y CB -0.300 37.729 38.460 -0.718 0.000 1.008 435 Y HN 0.078 nan 8.280 nan 0.000 0.527 436 F N 2.338 122.196 119.950 -0.153 0.000 2.506 436 F HA 0.079 4.606 4.527 0.000 0.000 0.371 436 F C 1.483 177.182 175.800 -0.168 0.000 1.078 436 F CA -0.016 57.863 58.000 -0.202 0.000 1.195 436 F CB 0.723 39.734 39.000 0.018 0.000 1.099 436 F HN 0.141 nan 8.300 nan 0.000 0.548 437 E N 0.904 121.069 120.200 -0.058 0.000 2.118 437 E HA -0.204 4.146 4.350 0.000 0.000 0.195 437 E C 2.191 178.845 176.600 0.091 0.000 0.992 437 E CA 1.881 58.259 56.400 -0.035 0.000 0.804 437 E CB -0.126 29.510 29.700 -0.106 0.000 0.741 437 E HN 0.820 nan 8.360 nan 0.000 0.458 438 T N -1.046 113.558 114.554 0.082 0.000 2.788 438 T HA -0.115 4.235 4.350 0.000 0.000 0.268 438 T C 2.084 176.843 174.700 0.098 0.000 1.044 438 T CA 1.093 63.233 62.100 0.067 0.000 1.139 438 T CB -0.458 68.418 68.868 0.015 0.000 0.867 438 T HN -0.041 nan 8.240 nan 0.000 0.454 439 V N 0.496 120.502 119.914 0.153 0.000 2.407 439 V HA 0.049 4.169 4.120 0.000 0.000 0.245 439 V C 2.143 178.335 176.094 0.163 0.000 1.041 439 V CA 1.361 63.753 62.300 0.154 0.000 1.040 439 V CB -0.957 31.004 31.823 0.230 0.000 0.671 439 V HN 0.429 nan 8.190 nan 0.000 0.455 440 F N 2.030 122.008 119.950 0.047 0.000 2.091 440 F HA -0.251 4.277 4.527 0.000 0.000 0.299 440 F C 2.243 178.061 175.800 0.030 0.000 1.103 440 F CA 2.292 60.316 58.000 0.041 0.000 1.228 440 F CB -0.306 38.703 39.000 0.016 0.000 0.984 440 F HN 0.203 nan 8.300 nan 0.000 0.477 441 N N 0.439 119.311 118.700 0.286 0.000 2.142 441 N HA -0.085 4.655 4.740 0.000 0.000 0.186 441 N C 1.911 177.444 175.510 0.037 0.000 1.023 441 N CA 1.503 54.648 53.050 0.159 0.000 0.852 441 N CB -0.883 37.688 38.487 0.141 0.000 0.998 441 N HN 0.384 nan 8.380 nan 0.000 0.424 442 A N 0.269 123.107 122.820 0.030 0.000 2.015 442 A HA -0.075 4.245 4.320 0.000 0.000 0.219 442 A C 2.023 179.575 177.584 -0.053 0.000 1.163 442 A CA 1.711 53.744 52.037 -0.008 0.000 0.646 442 A CB -0.558 18.441 19.000 -0.001 0.000 0.806 442 A HN 0.408 nan 8.150 nan 0.000 0.448 443 S N -2.132 113.526 115.700 -0.070 0.000 2.605 443 S HA 0.408 4.878 4.470 0.000 0.000 0.217 443 S C 1.231 175.736 174.600 -0.158 0.000 0.958 443 S CA 0.923 59.053 58.200 -0.117 0.000 0.919 443 S CB -0.204 62.946 63.200 -0.085 0.000 0.780 443 S HN 1.872 nan 8.310 nan 0.000 0.507 444 G N 0.989 109.696 108.800 -0.155 0.000 2.141 444 G HA2 -0.217 3.743 3.960 0.000 0.000 0.231 444 G HA3 -0.217 3.743 3.960 0.000 0.000 0.231 444 G C 0.455 175.223 174.900 -0.220 0.000 0.984 444 G CA 0.297 45.303 45.100 -0.155 0.000 0.660 444 G HN 0.507 nan 8.290 nan 0.000 0.525 445 L N -0.090 120.905 121.223 -0.379 0.000 2.313 445 L HA 0.010 4.350 4.340 0.000 0.000 0.214 445 L C 2.925 179.631 176.870 -0.274 0.000 1.119 445 L CA 1.102 55.616 54.840 -0.544 0.000 0.809 445 L CB -0.282 40.986 42.059 -1.317 0.000 0.933 445 L HN 0.208 nan 8.230 nan 0.000 0.449 446 Q N 0.103 119.861 119.800 -0.070 0.000 2.124 446 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 446 Q C 2.448 178.470 176.000 0.038 0.000 0.977 446 Q CA 1.734 57.624 55.803 0.145 0.000 0.850 446 Q CB -0.289 28.544 28.738 0.159 0.000 0.901 446 Q HN 0.546 nan 8.270 nan 0.000 0.429 447 A N 0.611 123.403 122.820 -0.048 0.000 1.930 447 A HA -0.098 4.222 4.320 0.000 0.000 0.217 447 A C 2.219 179.722 177.584 -0.134 0.000 1.175 447 A CA 0.848 52.838 52.037 -0.079 0.000 0.627 447 A CB -0.537 18.406 19.000 -0.095 0.000 0.815 447 A HN 0.287 nan 8.150 nan 0.000 0.443 448 L N -0.676 120.422 121.223 -0.209 0.000 2.072 448 L HA -0.122 4.218 4.340 0.000 0.000 0.205 448 L C 2.512 179.300 176.870 -0.138 0.000 1.079 448 L CA 0.850 55.459 54.840 -0.387 0.000 0.752 448 L CB -0.490 41.030 42.059 -0.898 0.000 0.906 448 L HN 0.236 nan 8.230 nan 0.000 0.436 449 V N 0.264 120.226 119.914 0.080 0.000 2.332 449 V HA -0.321 3.799 4.120 0.000 0.000 0.248 449 V C 2.770 178.959 176.094 0.157 0.000 1.055 449 V CA 1.888 64.346 62.300 0.262 0.000 1.038 449 V CB -0.944 31.077 31.823 0.330 0.000 0.651 449 V HN 0.492 nan 8.190 nan 0.000 0.450 450 A N -0.947 121.914 122.820 0.068 0.000 1.933 450 A HA -0.306 4.014 4.320 0.000 0.000 0.218 450 A C 2.262 179.831 177.584 -0.025 0.000 1.175 450 A CA 2.213 54.266 52.037 0.027 0.000 0.628 450 A CB -0.457 18.543 19.000 -0.001 0.000 0.814 450 A HN 0.620 nan 8.150 nan 0.000 0.444 451 Q N -2.407 117.318 119.800 -0.125 0.000 2.123 451 Q HA -0.064 4.276 4.340 0.000 0.000 0.196 451 Q C 1.200 177.033 176.000 -0.277 0.000 0.958 451 Q CA 1.406 57.016 55.803 -0.323 0.000 0.841 451 Q CB -0.003 28.351 28.738 -0.639 0.000 0.915 451 Q HN 0.801 nan 8.270 nan 0.000 0.455 452 Y N -1.412 118.966 120.300 0.130 0.000 2.426 452 Y HA 0.335 4.885 4.550 -0.000 0.000 0.249 452 Y C 0.877 176.990 175.900 0.354 0.000 1.103 452 Y CA -0.159 58.111 58.100 0.283 0.000 1.256 452 Y CB 1.682 40.386 38.460 0.406 0.000 1.208 452 Y HN 0.311 nan 8.280 nan 0.000 0.519 453 G N 0.774 109.838 108.800 0.441 0.000 2.508 453 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 453 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 453 G C -0.133 175.023 174.900 0.427 0.000 1.287 453 G CA -0.005 45.315 45.100 0.366 0.000 0.916 453 G HN 0.131 nan 8.290 nan 0.000 0.574 454 D N -0.572 120.024 120.400 0.326 0.000 2.309 454 D HA -0.032 4.608 4.640 0.000 0.000 0.212 454 D C 1.713 178.177 176.300 0.273 0.000 0.968 454 D CA 1.409 55.565 54.000 0.260 0.000 0.882 454 D CB -0.133 40.768 40.800 0.167 0.000 0.918 454 D HN 0.436 nan 8.370 nan 0.000 0.503 455 W N 0.002 121.380 121.300 0.130 0.000 2.364 455 W HA -0.161 4.499 4.660 -0.000 0.000 0.281 455 W C 1.080 177.454 176.519 -0.242 0.000 1.219 455 W CA 1.024 58.330 57.345 -0.065 0.000 1.220 455 W CB -0.240 29.177 29.460 -0.072 0.000 1.127 455 W HN -0.117 nan 8.180 nan 0.000 0.556 456 F N -0.095 120.083 119.950 0.381 0.000 2.695 456 F HA 0.168 4.695 4.527 0.000 0.000 0.303 456 F C 1.439 177.449 175.800 0.350 0.000 1.091 456 F CA 0.215 58.387 58.000 0.288 0.000 1.300 456 F CB -0.734 38.425 39.000 0.264 0.000 1.071 456 F HN -0.331 nan 8.300 nan 0.000 0.578 457 S N -1.181 114.761 115.700 0.404 0.000 2.584 457 S HA 0.050 4.520 4.470 0.000 0.000 0.273 457 S C 0.853 175.609 174.600 0.260 0.000 1.311 457 S CA -0.585 57.823 58.200 0.346 0.000 1.034 457 S CB 0.689 64.007 63.200 0.196 0.000 0.939 457 S HN 0.375 nan 8.310 nan 0.000 0.513 458 Y N 2.945 123.312 120.300 0.112 0.000 2.200 458 Y HA -0.118 4.432 4.550 0.000 0.000 0.290 458 Y C 2.609 178.574 175.900 0.109 0.000 1.137 458 Y CA 2.259 60.441 58.100 0.137 0.000 1.163 458 Y CB -0.427 38.001 38.460 -0.055 0.000 0.988 458 Y HN 0.904 nan 8.280 nan 0.000 0.518 459 T N -3.397 111.140 114.554 -0.029 0.000 3.037 459 T HA 0.118 4.468 4.350 0.000 0.000 0.252 459 T C 1.254 175.887 174.700 -0.113 0.000 1.073 459 T CA 0.403 62.444 62.100 -0.098 0.000 1.091 459 T CB 0.016 68.892 68.868 0.013 0.000 0.935 459 T HN 0.230 nan 8.240 nan 0.000 0.488 460 K N 1.453 121.812 120.400 -0.069 0.000 2.374 460 K HA 0.217 4.537 4.320 0.000 0.000 0.202 460 K C 0.163 176.718 176.600 -0.075 0.000 1.040 460 K CA -0.290 55.968 56.287 -0.048 0.000 1.085 460 K CB 0.267 32.778 32.500 0.018 0.000 0.873 460 K HN 0.590 nan 8.250 nan 0.000 0.539 461 N N 0.785 119.390 118.700 -0.159 0.000 2.371 461 N HA 0.018 4.758 4.740 0.000 0.000 0.243 461 N C -2.162 173.179 175.510 -0.281 0.000 1.287 461 N CA -0.990 51.914 53.050 -0.243 0.000 0.911 461 N CB 0.356 38.598 38.487 -0.407 0.000 1.142 461 N HN -0.338 nan 8.380 nan 0.000 0.451 462 P HA -0.158 nan 4.420 nan 0.000 0.215 462 P C 1.000 178.155 177.300 -0.242 0.000 1.157 462 P CA 1.629 64.632 63.100 -0.162 0.000 0.874 462 P CB 0.117 31.776 31.700 -0.068 0.000 0.790 463 R N -0.616 119.672 120.500 -0.352 0.000 2.075 463 R HA -0.039 4.301 4.340 0.000 0.000 0.232 463 R C 2.332 178.349 176.300 -0.471 0.000 1.126 463 R CA 1.441 57.301 56.100 -0.400 0.000 0.963 463 R CB -1.077 29.025 30.300 -0.330 0.000 0.858 463 R HN 0.126 nan 8.270 nan 0.000 0.435 464 A N 1.700 124.042 122.820 -0.798 0.000 1.917 464 A HA -0.229 4.091 4.320 0.000 0.000 0.219 464 A C 1.917 179.354 177.584 -0.246 0.000 1.182 464 A CA 1.582 53.210 52.037 -0.682 0.000 0.633 464 A CB -0.318 18.221 19.000 -0.769 0.000 0.819 464 A HN 0.224 nan 8.150 nan 0.000 0.448 465 K N -0.731 119.534 120.400 -0.225 0.000 2.097 465 K HA 0.005 4.325 4.320 0.000 0.000 0.205 465 K C 1.836 178.371 176.600 -0.109 0.000 1.050 465 K CA 1.337 57.551 56.287 -0.122 0.000 0.938 465 K CB -0.316 32.129 32.500 -0.093 0.000 0.718 465 K HN 0.556 nan 8.250 nan 0.000 0.442 466 I N 0.198 120.674 120.570 -0.158 0.000 2.252 466 I HA -0.249 3.921 4.170 0.000 0.000 0.245 466 I C 2.021 178.013 176.117 -0.209 0.000 1.102 466 I CA 1.415 62.603 61.300 -0.185 0.000 1.385 466 I CB -0.270 37.606 38.000 -0.207 0.000 1.064 466 I HN 0.046 nan 8.210 nan 0.000 0.414 467 F N 0.933 120.779 119.950 -0.173 0.000 2.134 467 F HA -0.270 4.257 4.527 -0.000 0.000 0.299 467 F C 2.757 178.385 175.800 -0.287 0.000 1.097 467 F CA 1.301 59.170 58.000 -0.218 0.000 1.264 467 F CB -0.358 38.559 39.000 -0.138 0.000 1.001 467 F HN 0.053 nan 8.300 nan 0.000 0.479 468 Q N -0.249 119.562 119.800 0.019 0.000 2.096 468 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 468 Q C 2.258 178.213 176.000 -0.075 0.000 0.982 468 Q CA 1.585 57.378 55.803 -0.017 0.000 0.850 468 Q CB -0.260 28.491 28.738 0.021 0.000 0.901 468 Q HN 0.329 nan 8.270 nan 0.000 0.422 469 R N 0.121 120.570 120.500 -0.084 0.000 2.073 469 R HA -0.125 4.215 4.340 0.000 0.000 0.229 469 R C 0.511 176.736 176.300 -0.126 0.000 1.120 469 R CA 1.567 57.611 56.100 -0.093 0.000 0.967 469 R CB 0.325 30.570 30.300 -0.092 0.000 0.862 469 R HN 0.215 nan 8.270 nan 0.000 0.436 470 D N -0.898 119.404 120.400 -0.163 0.000 2.479 470 D HA -0.048 4.592 4.640 0.000 0.000 0.216 470 D C 1.523 177.720 176.300 -0.173 0.000 1.110 470 D CA 0.206 54.093 54.000 -0.189 0.000 0.841 470 D CB 0.448 41.081 40.800 -0.279 0.000 1.040 470 D HN 0.293 nan 8.370 nan 0.000 0.505 471 Q N 1.068 120.745 119.800 -0.205 0.000 2.170 471 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 471 Q C 1.749 177.633 176.000 -0.192 0.000 0.976 471 Q CA 1.932 57.594 55.803 -0.236 0.000 0.858 471 Q CB -0.841 27.536 28.738 -0.602 0.000 0.907 471 Q HN 0.139 nan 8.270 nan 0.000 0.433 472 S N 0.337 115.933 115.700 -0.174 0.000 2.474 472 S HA -0.011 4.459 4.470 0.000 0.000 0.235 472 S C 1.660 176.214 174.600 -0.076 0.000 0.997 472 S CA 0.625 58.762 58.200 -0.104 0.000 0.949 472 S CB -0.502 62.652 63.200 -0.077 0.000 0.766 472 S HN 0.472 nan 8.310 nan 0.000 0.517 473 L N 1.393 122.563 121.223 -0.088 0.000 2.552 473 L HA 0.194 4.534 4.340 0.000 0.000 0.227 473 L C 0.262 177.100 176.870 -0.054 0.000 1.146 473 L CA -0.062 54.735 54.840 -0.071 0.000 0.858 473 L CB -0.368 41.635 42.059 -0.093 0.000 0.969 473 L HN 0.182 nan 8.230 nan 0.000 0.451 474 V N 2.119 122.002 119.914 -0.051 0.000 2.381 474 V HA -0.022 4.098 4.120 0.000 0.000 0.257 474 V C 1.206 177.294 176.094 -0.009 0.000 1.057 474 V CA 0.246 62.531 62.300 -0.025 0.000 1.013 474 V CB 0.330 32.144 31.823 -0.015 0.000 1.069 474 V HN 0.473 nan 8.190 nan 0.000 0.484 475 E N 2.502 122.703 120.200 0.001 0.000 2.526 475 E HA 0.244 4.594 4.350 0.000 0.000 0.208 475 E C -0.170 176.453 176.600 0.039 0.000 0.997 475 E CA -0.214 56.197 56.400 0.019 0.000 0.961 475 E CB 0.709 30.418 29.700 0.015 0.000 1.030 475 E HN 0.773 nan 8.360 nan 0.000 0.483 476 D N -1.278 119.142 120.400 0.033 0.000 2.738 476 D HA 0.084 4.724 4.640 0.000 0.000 0.308 476 D C 0.778 177.101 176.300 0.038 0.000 1.311 476 D CA -0.772 53.253 54.000 0.043 0.000 0.799 476 D CB 0.138 40.962 40.800 0.040 0.000 1.332 476 D HN -0.220 nan 8.370 nan 0.000 0.441 477 M N 0.226 119.852 119.600 0.044 0.000 2.080 477 M HA -0.100 4.380 4.480 0.000 0.000 0.260 477 M C 0.674 176.990 176.300 0.027 0.000 1.068 477 M CA 1.717 57.042 55.300 0.042 0.000 1.109 477 M CB -0.953 31.675 32.600 0.046 0.000 1.342 477 M HN 0.484 nan 8.290 nan 0.000 0.405 478 D N 0.613 121.025 120.400 0.019 0.000 2.123 478 D HA -0.083 4.557 4.640 0.000 0.000 0.196 478 D C 2.009 178.307 176.300 -0.002 0.000 0.992 478 D CA 1.680 55.684 54.000 0.006 0.000 0.833 478 D CB -0.245 40.557 40.800 0.003 0.000 0.954 478 D HN 0.357 nan 8.370 nan 0.000 0.455 479 A N 0.615 123.435 122.820 -0.001 0.000 1.933 479 A HA -0.171 4.149 4.320 0.000 0.000 0.218 479 A C 2.133 179.713 177.584 -0.005 0.000 1.175 479 A CA 1.692 53.722 52.037 -0.011 0.000 0.628 479 A CB -0.489 18.504 19.000 -0.012 0.000 0.814 479 A HN 0.176 nan 8.150 nan 0.000 0.444 480 M N -0.057 119.550 119.600 0.013 0.000 2.086 480 M HA -0.092 4.388 4.480 0.000 0.000 0.261 480 M C 1.892 178.208 176.300 0.026 0.000 1.067 480 M CA 1.926 57.243 55.300 0.029 0.000 1.116 480 M CB -0.665 31.961 32.600 0.044 0.000 1.348 480 M HN 0.104 nan 8.290 nan 0.000 0.407 481 V N 0.332 120.254 119.914 0.013 0.000 2.332 481 V HA -0.299 3.821 4.120 0.000 0.000 0.248 481 V C 2.568 178.657 176.094 -0.009 0.000 1.055 481 V CA 2.369 64.670 62.300 0.001 0.000 1.038 481 V CB -0.989 30.828 31.823 -0.010 0.000 0.651 481 V HN 0.577 nan 8.190 nan 0.000 0.450 482 R N -0.367 120.122 120.500 -0.018 0.000 2.081 482 R HA -0.185 4.155 4.340 0.000 0.000 0.235 482 R C 2.267 178.571 176.300 0.007 0.000 1.131 482 R CA 1.817 57.903 56.100 -0.023 0.000 0.960 482 R CB -0.341 29.938 30.300 -0.035 0.000 0.856 482 R HN 0.439 nan 8.270 nan 0.000 0.436 483 L N 0.416 121.635 121.223 -0.007 0.000 2.056 483 L HA -0.098 4.242 4.340 0.000 0.000 0.207 483 L C 1.991 178.893 176.870 0.054 0.000 1.078 483 L CA 1.702 56.534 54.840 -0.013 0.000 0.749 483 L CB -0.285 41.762 42.059 -0.021 0.000 0.901 483 L HN 0.228 nan 8.230 nan 0.000 0.433 484 M N -0.885 118.757 119.600 0.069 0.000 2.374 484 M HA -0.033 4.447 4.480 0.000 0.000 0.264 484 M C 1.647 177.991 176.300 0.073 0.000 1.067 484 M CA 1.024 56.379 55.300 0.092 0.000 1.103 484 M CB -1.023 31.626 32.600 0.081 0.000 1.402 484 M HN 0.180 nan 8.290 nan 0.000 0.444 485 R N -0.800 119.725 120.500 0.043 0.000 2.334 485 R HA 0.096 4.436 4.340 0.000 0.000 0.220 485 R C -0.257 176.060 176.300 0.028 0.000 0.917 485 R CA -0.152 55.952 56.100 0.007 0.000 1.073 485 R CB -0.935 29.330 30.300 -0.059 0.000 1.056 485 R HN 0.250 nan 8.270 nan 0.000 0.506 486 Y N 2.089 122.349 120.300 -0.067 0.000 2.465 486 Y HA 0.147 4.697 4.550 0.000 0.000 0.331 486 Y C -0.272 175.598 175.900 -0.050 0.000 1.102 486 Y CA -0.461 57.596 58.100 -0.072 0.000 1.358 486 Y CB 0.301 38.701 38.460 -0.100 0.000 1.213 486 Y HN -0.087 nan 8.280 nan 0.000 0.525 487 N N 5.091 123.396 118.700 -0.658 0.000 2.655 487 N HA 0.098 4.838 4.740 0.000 0.000 0.277 487 N C -2.108 173.101 175.510 -0.502 0.000 1.177 487 N CA -0.380 52.327 53.050 -0.572 0.000 0.882 487 N CB 1.036 39.392 38.487 -0.219 0.000 1.481 487 N HN 0.753 nan 8.380 nan 0.000 0.547 488 D N 3.234 123.274 120.400 -0.600 0.000 2.938 488 D HA 0.132 4.772 4.640 0.000 0.000 0.369 488 D C 1.123 177.329 176.300 -0.157 0.000 1.301 488 D CA -0.554 53.304 54.000 -0.237 0.000 0.805 488 D CB -0.400 40.340 40.800 -0.100 0.000 1.161 488 D HN 0.449 nan 8.370 nan 0.000 0.474 489 F N -0.498 119.323 119.950 -0.214 0.000 2.333 489 F HA 0.037 4.564 4.527 0.000 0.000 0.300 489 F C 1.162 176.858 175.800 -0.173 0.000 1.083 489 F CA 0.623 58.526 58.000 -0.163 0.000 1.395 489 F CB -0.579 38.337 39.000 -0.139 0.000 1.056 489 F HN 0.065 nan 8.300 nan 0.000 0.529 490 L N -0.444 120.099 121.223 -1.132 0.000 2.376 490 L HA -0.085 4.255 4.340 0.000 0.000 0.219 490 L C 1.492 177.863 176.870 -0.833 0.000 1.133 490 L CA 1.264 55.442 54.840 -1.103 0.000 0.816 490 L CB -0.639 40.633 42.059 -1.313 0.000 0.933 490 L HN 0.319 nan 8.230 nan 0.000 0.449 491 H N -3.583 115.369 119.070 -0.197 0.000 3.255 491 H HA 0.145 4.701 4.556 0.000 0.000 0.256 491 H C 0.095 175.402 175.328 -0.035 0.000 1.049 491 H CA -0.480 55.510 56.048 -0.097 0.000 1.202 491 H CB 0.709 30.420 29.762 -0.084 0.000 1.497 491 H HN -0.017 nan 8.280 nan 0.000 0.503 492 D N 1.940 122.376 120.400 0.061 0.000 2.295 492 D HA 0.048 4.688 4.640 0.000 0.000 0.248 492 D C -1.636 174.702 176.300 0.063 0.000 1.154 492 D CA -2.295 51.761 54.000 0.092 0.000 0.857 492 D CB 1.717 42.594 40.800 0.128 0.000 1.117 492 D HN 0.054 nan 8.370 nan 0.000 0.468 493 P HA -0.063 nan 4.420 nan 0.000 0.220 493 P C 1.587 178.917 177.300 0.051 0.000 1.148 493 P CA 0.711 63.838 63.100 0.046 0.000 0.803 493 P CB 0.262 31.984 31.700 0.036 0.000 0.782 494 L N -1.197 120.058 121.223 0.054 0.000 2.456 494 L HA -0.052 4.288 4.340 0.000 0.000 0.224 494 L C 1.728 178.636 176.870 0.064 0.000 1.148 494 L CA 1.024 55.893 54.840 0.047 0.000 0.825 494 L CB -0.713 41.363 42.059 0.029 0.000 0.937 494 L HN -0.027 nan 8.230 nan 0.000 0.450 495 S N -0.329 115.418 115.700 0.079 0.000 2.593 495 S HA 0.192 4.662 4.470 0.000 0.000 0.217 495 S C 0.781 175.449 174.600 0.113 0.000 0.966 495 S CA -0.116 58.146 58.200 0.103 0.000 0.914 495 S CB -0.065 63.214 63.200 0.132 0.000 0.776 495 S HN 0.187 nan 8.310 nan 0.000 0.523 496 L N 1.762 123.038 121.223 0.090 0.000 2.410 496 L HA 0.209 4.549 4.340 0.000 0.000 0.273 496 L C 0.294 177.220 176.870 0.094 0.000 1.152 496 L CA -0.450 54.439 54.840 0.082 0.000 0.855 496 L CB 0.447 42.542 42.059 0.060 0.000 1.129 496 L HN 0.227 nan 8.230 nan 0.000 0.463 497 C N 4.376 123.724 119.300 0.081 0.000 2.264 497 C HA 0.287 4.747 4.460 0.000 0.000 0.322 497 C C 1.456 176.476 174.990 0.050 0.000 1.210 497 C CA -0.666 58.394 59.018 0.069 0.000 1.539 497 C CB 0.131 27.883 27.740 0.020 0.000 2.167 497 C HN 0.871 nan 8.230 nan 0.000 0.463 498 E N 3.159 123.398 120.200 0.066 0.000 2.204 498 E HA -0.099 4.251 4.350 0.000 0.000 0.195 498 E C 2.011 178.635 176.600 0.039 0.000 0.990 498 E CA 1.395 57.826 56.400 0.052 0.000 0.821 498 E CB -0.026 29.712 29.700 0.064 0.000 0.750 498 E HN 0.909 nan 8.360 nan 0.000 0.477 499 A N 0.128 122.973 122.820 0.041 0.000 2.238 499 A HA 0.028 4.348 4.320 0.000 0.000 0.208 499 A C 1.102 178.673 177.584 -0.023 0.000 1.177 499 A CA -0.029 52.025 52.037 0.028 0.000 0.804 499 A CB -0.021 19.021 19.000 0.069 0.000 0.823 499 A HN 0.171 nan 8.150 nan 0.000 0.482 500 C N -0.136 119.144 119.300 -0.032 0.000 2.358 500 C HA 0.642 5.102 4.460 0.000 0.000 0.354 500 C C 0.156 175.092 174.990 -0.090 0.000 1.183 500 C CA -0.753 58.223 59.018 -0.070 0.000 2.150 500 C CB 0.908 28.655 27.740 0.012 0.000 2.361 500 C HN 0.574 nan 8.230 nan 0.000 0.535 501 N N 1.780 120.370 118.700 -0.183 0.000 2.504 501 N HA 0.478 5.218 4.740 0.000 0.000 0.280 501 N C -2.751 172.629 175.510 -0.216 0.000 1.052 501 N CA -1.304 51.654 53.050 -0.154 0.000 0.887 501 N CB 1.680 40.081 38.487 -0.144 0.000 1.323 501 N HN 0.363 nan 8.380 nan 0.000 0.509 502 P HA 0.192 nan 4.420 nan 0.000 0.274 502 P C 0.155 177.461 177.300 0.009 0.000 1.256 502 P CA -0.186 62.898 63.100 -0.027 0.000 0.795 502 P CB 1.651 33.359 31.700 0.015 0.000 1.038 503 K N -0.251 120.160 120.400 0.018 0.000 2.076 503 K HA 0.073 4.393 4.320 0.000 0.000 0.204 503 K C -1.477 175.169 176.600 0.076 0.000 1.051 503 K CA 0.696 57.004 56.287 0.036 0.000 0.949 503 K CB -1.549 30.966 32.500 0.025 0.000 0.726 503 K HN 0.507 nan 8.250 nan 0.000 0.443 504 P HA -0.018 nan 4.420 nan 0.000 0.268 504 P C -0.881 176.580 177.300 0.269 0.000 1.204 504 P CA 0.351 63.556 63.100 0.174 0.000 0.768 504 P CB 0.419 32.185 31.700 0.111 0.000 0.842 505 N N 1.961 120.793 118.700 0.220 0.000 2.352 505 N HA 0.315 5.055 4.740 0.000 0.000 0.291 505 N C 0.237 175.607 175.510 -0.233 0.000 1.040 505 N CA -0.515 52.541 53.050 0.010 0.000 0.864 505 N CB 1.899 40.376 38.487 -0.016 0.000 1.440 505 N HN 0.203 nan 8.380 nan 0.000 0.483 506 A N 2.499 124.842 122.820 -0.795 0.000 2.235 506 A HA -0.057 4.263 4.320 0.000 0.000 0.208 506 A C 1.509 178.785 177.584 -0.515 0.000 1.172 506 A CA 0.872 52.221 52.037 -1.148 0.000 0.786 506 A CB -0.179 17.853 19.000 -1.614 0.000 0.804 506 A HN 0.784 nan 8.150 nan 0.000 0.479 507 E N 0.770 120.790 120.200 -0.300 0.000 2.358 507 E HA -0.043 4.307 4.350 0.000 0.000 0.195 507 E C -0.071 176.566 176.600 0.061 0.000 1.010 507 E CA 0.501 56.828 56.400 -0.121 0.000 0.856 507 E CB -0.090 29.626 29.700 0.028 0.000 0.795 507 E HN 0.388 nan 8.360 nan 0.000 0.504 508 N N 1.025 119.752 118.700 0.045 0.000 3.229 508 N HA 0.381 5.121 4.740 0.000 0.000 0.275 508 N C -1.325 174.212 175.510 0.045 0.000 1.225 508 N CA 0.321 53.441 53.050 0.116 0.000 1.119 508 N CB 0.928 39.504 38.487 0.149 0.000 1.392 508 N HN 0.214 nan 8.380 nan 0.000 0.520 509 A N 0.264 123.115 122.820 0.051 0.000 2.599 509 A HA 0.424 4.744 4.320 0.000 0.000 0.290 509 A C 0.664 178.311 177.584 0.104 0.000 1.101 509 A CA -0.541 51.491 52.037 -0.008 0.000 0.674 509 A CB 0.598 19.522 19.000 -0.127 0.000 1.277 509 A HN 0.052 nan 8.150 nan 0.000 0.419 510 I N 0.136 120.736 120.570 0.049 0.000 2.252 510 I HA -0.030 4.140 4.170 0.000 0.000 0.245 510 I C 1.345 177.664 176.117 0.338 0.000 1.102 510 I CA 1.899 63.250 61.300 0.085 0.000 1.385 510 I CB -0.748 37.208 38.000 -0.073 0.000 1.064 510 I HN 0.514 nan 8.210 nan 0.000 0.414 511 S N 1.244 117.012 115.700 0.114 0.000 2.577 511 S HA 0.659 5.129 4.470 0.000 0.000 0.294 511 S C 0.043 174.398 174.600 -0.407 0.000 1.161 511 S CA -0.724 57.442 58.200 -0.056 0.000 1.143 511 S CB 0.185 63.354 63.200 -0.050 0.000 0.991 511 S HN 0.279 nan 8.310 nan 0.000 0.475 512 A N 4.395 126.603 122.820 -1.021 0.000 2.483 512 A HA 0.504 4.824 4.320 0.000 0.000 0.238 512 A C 0.460 177.682 177.584 -0.603 0.000 1.070 512 A CA -0.040 51.426 52.037 -0.952 0.000 0.770 512 A CB 0.293 18.366 19.000 -1.544 0.000 1.008 512 A HN 0.753 nan 8.150 nan 0.000 0.497 513 R N 2.414 122.648 120.500 -0.443 0.000 2.629 513 R HA 0.234 4.574 4.340 0.000 0.000 0.277 513 R C 0.329 176.444 176.300 -0.308 0.000 1.637 513 R CA -0.138 55.793 56.100 -0.281 0.000 1.663 513 R CB 0.548 30.742 30.300 -0.177 0.000 1.228 513 R HN 0.759 nan 8.270 nan 0.000 0.632 514 S N 0.813 116.321 115.700 -0.320 0.000 2.474 514 S HA -0.133 4.337 4.470 0.000 0.000 0.235 514 S C 1.410 175.918 174.600 -0.153 0.000 0.997 514 S CA 1.283 59.312 58.200 -0.285 0.000 0.949 514 S CB 0.071 63.107 63.200 -0.274 0.000 0.766 514 S HN 0.575 nan 8.310 nan 0.000 0.517 515 D N 1.618 121.985 120.400 -0.054 0.000 2.264 515 D HA -0.110 4.530 4.640 0.000 0.000 0.208 515 D C 1.464 177.846 176.300 0.137 0.000 0.966 515 D CA 0.701 54.837 54.000 0.227 0.000 0.864 515 D CB -0.311 40.750 40.800 0.435 0.000 0.933 515 D HN 0.393 nan 8.370 nan 0.000 0.499 516 L N -0.191 121.036 121.223 0.008 0.000 2.558 516 L HA 0.080 4.420 4.340 0.000 0.000 0.225 516 L C 0.552 177.413 176.870 -0.016 0.000 1.128 516 L CA -0.159 54.691 54.840 0.016 0.000 0.868 516 L CB -0.351 41.730 42.059 0.037 0.000 1.006 516 L HN -0.148 nan 8.230 nan 0.000 0.454 517 N N 1.505 120.145 118.700 -0.100 0.000 2.530 517 N HA 0.177 4.917 4.740 0.000 0.000 0.273 517 N C -2.292 173.259 175.510 0.068 0.000 1.173 517 N CA -1.445 51.579 53.050 -0.043 0.000 0.967 517 N CB 0.550 38.930 38.487 -0.179 0.000 1.109 517 N HN -0.077 nan 8.380 nan 0.000 0.453 518 P HA 0.051 nan 4.420 nan 0.000 0.271 518 P C -0.107 177.262 177.300 0.116 0.000 1.216 518 P CA -0.144 63.014 63.100 0.096 0.000 0.776 518 P CB 0.733 32.470 31.700 0.062 0.000 0.881 519 A N 3.758 126.610 122.820 0.054 0.000 2.015 519 A HA -0.172 4.148 4.320 0.000 0.000 0.219 519 A C 1.384 178.982 177.584 0.023 0.000 1.163 519 A CA 1.473 53.540 52.037 0.050 0.000 0.646 519 A CB -1.047 17.959 19.000 0.010 0.000 0.806 519 A HN 0.695 nan 8.150 nan 0.000 0.448 520 N N 0.027 118.718 118.700 -0.016 0.000 2.251 520 N HA 0.208 4.948 4.740 0.000 0.000 0.217 520 N C 0.584 175.995 175.510 -0.164 0.000 1.124 520 N CA 0.391 53.399 53.050 -0.070 0.000 0.843 520 N CB -0.663 37.791 38.487 -0.055 0.000 1.024 520 N HN 0.198 nan 8.380 nan 0.000 0.501 521 G N -0.357 108.304 108.800 -0.232 0.000 2.606 521 G HA2 0.291 4.251 3.960 0.000 0.000 0.252 521 G HA3 0.291 4.251 3.960 0.000 0.000 0.252 521 G C -0.746 173.590 174.900 -0.940 0.000 1.206 521 G CA -0.481 44.250 45.100 -0.615 0.000 0.861 521 G HN 0.248 nan 8.290 nan 0.000 0.561 522 S N -0.071 115.078 115.700 -0.919 0.000 2.438 522 S HA 0.642 5.112 4.470 0.000 0.000 0.316 522 S C -1.343 172.779 174.600 -0.797 0.000 1.084 522 S CA -0.680 57.123 58.200 -0.662 0.000 1.107 522 S CB 0.063 63.063 63.200 -0.334 0.000 0.981 522 S HN 0.372 nan 8.310 nan 0.000 0.466 523 Y N 4.315 124.489 120.300 -0.210 0.000 2.425 523 Y HA 0.443 4.993 4.550 -0.000 0.000 0.344 523 Y C -1.527 174.267 175.900 -0.177 0.000 0.969 523 Y CA -2.028 55.926 58.100 -0.244 0.000 1.052 523 Y CB 1.247 39.531 38.460 -0.293 0.000 1.215 523 Y HN 0.453 nan 8.280 nan 0.000 0.451 524 P HA 0.003 nan 4.420 nan 0.000 0.225 524 P C -0.609 176.693 177.300 0.003 0.000 1.156 524 P CA 1.038 64.115 63.100 -0.038 0.000 0.787 524 P CB 0.378 32.077 31.700 -0.003 0.000 0.802 525 F N -4.192 115.693 119.950 -0.107 0.000 2.686 525 F HA 0.484 5.011 4.527 0.000 0.000 0.311 525 F C 1.146 176.830 175.800 -0.194 0.000 1.128 525 F CA -1.167 56.711 58.000 -0.203 0.000 0.946 525 F CB 0.062 38.769 39.000 -0.488 0.000 1.336 525 F HN -0.492 nan 8.300 nan 0.000 0.457 526 Q N 1.189 120.940 119.800 -0.081 0.000 2.135 526 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 526 Q C 2.149 177.973 176.000 -0.294 0.000 0.981 526 Q CA 2.046 57.577 55.803 -0.453 0.000 0.856 526 Q CB -0.832 27.729 28.738 -0.294 0.000 0.902 526 Q HN 0.903 nan 8.270 nan 0.000 0.425 527 A N 0.541 123.324 122.820 -0.062 0.000 2.070 527 A HA -0.099 4.221 4.320 0.000 0.000 0.220 527 A C 2.045 179.532 177.584 -0.161 0.000 1.159 527 A CA 0.919 52.933 52.037 -0.038 0.000 0.656 527 A CB -0.499 18.599 19.000 0.164 0.000 0.800 527 A HN 0.331 nan 8.150 nan 0.000 0.453 528 L N -0.811 120.201 121.223 -0.351 0.000 2.558 528 L HA 0.079 4.419 4.340 0.000 0.000 0.225 528 L C 0.848 177.247 176.870 -0.786 0.000 1.128 528 L CA -0.319 54.211 54.840 -0.517 0.000 0.868 528 L CB -0.383 41.262 42.059 -0.690 0.000 1.006 528 L HN 0.449 nan 8.230 nan 0.000 0.454 529 H N 0.255 118.879 119.070 -0.743 0.000 2.730 529 H HA -0.004 4.552 4.556 0.000 0.000 0.376 529 H C 0.217 175.243 175.328 -0.504 0.000 1.299 529 H CA -0.389 55.218 56.048 -0.736 0.000 1.447 529 H CB 0.614 30.214 29.762 -0.269 0.000 1.493 529 H HN 0.107 nan 8.280 nan 0.000 0.619 530 Q N 1.463 121.163 119.800 -0.166 0.000 2.311 530 Q HA 0.142 4.482 4.340 0.000 0.000 0.272 530 Q C -0.892 175.156 176.000 0.080 0.000 1.012 530 Q CA 0.217 56.015 55.803 -0.009 0.000 0.891 530 Q CB 0.423 29.218 28.738 0.094 0.000 1.201 530 Q HN 0.511 nan 8.270 nan 0.000 0.391 531 R N 1.895 122.410 120.500 0.025 0.000 2.680 531 R HA 0.442 4.782 4.340 0.000 0.000 0.269 531 R C -1.352 174.633 176.300 -0.524 0.000 1.026 531 R CA -0.556 55.445 56.100 -0.165 0.000 0.889 531 R CB 1.421 31.581 30.300 -0.235 0.000 1.241 531 R HN 0.618 nan 8.270 nan 0.000 0.463 532 A N 2.425 124.589 122.820 -1.094 0.000 3.091 532 A HA 0.209 4.529 4.320 0.000 0.000 0.264 532 A C -0.611 176.141 177.584 -1.388 0.000 1.673 532 A CA 0.298 51.437 52.037 -1.495 0.000 1.362 532 A CB -0.540 17.534 19.000 -1.542 0.000 1.137 532 A HN 0.597 nan 8.150 nan 0.000 0.617 533 H N -0.424 117.706 119.070 -1.567 0.000 3.064 533 H HA 0.591 5.147 4.556 0.000 0.000 0.352 533 H C -0.166 174.616 175.328 -0.911 0.000 1.260 533 H CA 0.508 55.903 56.048 -1.088 0.000 1.160 533 H CB 2.042 31.478 29.762 -0.543 0.000 1.879 533 H HN 0.891 nan 8.280 nan 0.000 0.544 534 G N 0.467 108.791 108.800 -0.794 0.000 2.333 534 G HA2 0.302 4.262 3.960 0.000 0.000 0.288 534 G HA3 0.302 4.262 3.960 0.000 0.000 0.288 534 G C -0.660 173.863 174.900 -0.630 0.000 1.286 534 G CA -0.312 44.406 45.100 -0.636 0.000 0.865 534 G HN 0.690 nan 8.290 nan 0.000 0.506 535 G N -0.540 107.766 108.800 -0.823 0.000 2.313 535 G HA2 0.536 4.496 3.960 0.000 0.000 0.250 535 G HA3 0.536 4.496 3.960 0.000 0.000 0.250 535 G C 0.969 175.750 174.900 -0.198 0.000 1.281 535 G CA 0.446 45.291 45.100 -0.425 0.000 0.917 535 G HN 1.524 nan 8.290 nan 0.000 0.501 536 I N -1.184 119.333 120.570 -0.088 0.000 4.154 536 I HA 0.424 4.594 4.170 0.000 0.000 0.334 536 I C -0.347 175.737 176.117 -0.056 0.000 1.371 536 I CA -0.563 60.659 61.300 -0.131 0.000 1.110 536 I CB 0.505 38.429 38.000 -0.128 0.000 1.085 536 I HN 0.432 nan 8.210 nan 0.000 0.398 537 D N -0.422 119.981 120.400 0.004 0.000 2.738 537 D HA 0.533 5.173 4.640 0.000 0.000 0.308 537 D C -1.204 175.107 176.300 0.017 0.000 1.311 537 D CA -0.586 53.425 54.000 0.019 0.000 0.799 537 D CB 2.100 42.903 40.800 0.006 0.000 1.332 537 D HN -0.146 nan 8.370 nan 0.000 0.441 538 V N -0.357 119.552 119.914 -0.009 0.000 2.808 538 V HA 0.679 4.799 4.120 0.000 0.000 0.308 538 V C -1.120 174.900 176.094 -0.123 0.000 1.099 538 V CA -0.774 61.500 62.300 -0.042 0.000 0.920 538 V CB 1.915 33.727 31.823 -0.017 0.000 1.014 538 V HN 0.576 nan 8.190 nan 0.000 0.425 539 K N 2.664 122.903 120.400 -0.267 0.000 2.378 539 K HA 0.875 5.195 4.320 0.000 0.000 0.252 539 K C -1.348 175.003 176.600 -0.416 0.000 0.931 539 K CA -0.544 55.461 56.287 -0.469 0.000 0.794 539 K CB 2.429 34.309 32.500 -1.034 0.000 1.181 539 K HN 0.414 nan 8.250 nan 0.000 0.425 540 V N 0.910 120.722 119.914 -0.169 0.000 2.760 540 V HA 0.653 4.773 4.120 0.000 0.000 0.309 540 V C -0.524 175.665 176.094 0.158 0.000 1.077 540 V CA -0.729 61.582 62.300 0.017 0.000 0.910 540 V CB 2.177 34.021 31.823 0.035 0.000 1.008 540 V HN 0.849 nan 8.190 nan 0.000 0.424 541 T N 1.854 116.577 114.554 0.282 0.000 2.831 541 T HA 0.852 5.202 4.350 0.000 0.000 0.287 541 T C -0.587 174.248 174.700 0.225 0.000 1.070 541 T CA 0.224 62.482 62.100 0.263 0.000 1.010 541 T CB 1.998 71.073 68.868 0.345 0.000 1.264 541 T HN 1.148 nan 8.240 nan 0.000 0.532 542 S N 0.249 116.035 115.700 0.145 0.000 2.685 542 S HA 0.527 4.997 4.470 0.000 0.000 0.282 542 S C 0.513 174.971 174.600 -0.237 0.000 1.159 542 S CA -0.679 57.572 58.200 0.086 0.000 0.833 542 S CB 0.817 64.068 63.200 0.086 0.000 1.151 542 S HN 0.622 nan 8.310 nan 0.000 0.485 543 F N 1.915 121.562 119.950 -0.506 0.000 2.065 543 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 543 F C 2.414 177.967 175.800 -0.411 0.000 1.112 543 F CA 2.719 60.233 58.000 -0.810 0.000 1.212 543 F CB -1.023 37.876 39.000 -0.167 0.000 0.975 543 F HN 0.699 nan 8.300 nan 0.000 0.476 544 T N 1.390 115.856 114.554 -0.146 0.000 2.812 544 T HA -0.110 4.240 4.350 0.000 0.000 0.264 544 T C 2.203 176.872 174.700 -0.051 0.000 1.042 544 T CA 1.481 63.504 62.100 -0.128 0.000 1.140 544 T CB -0.509 68.423 68.868 0.107 0.000 0.870 544 T HN 0.226 nan 8.240 nan 0.000 0.445 545 L N 0.838 122.058 121.223 -0.005 0.000 2.042 545 L HA -0.129 4.211 4.340 0.000 0.000 0.210 545 L C 3.043 179.913 176.870 0.001 0.000 1.076 545 L CA 1.341 56.217 54.840 0.060 0.000 0.749 545 L CB -0.658 41.445 42.059 0.074 0.000 0.893 545 L HN 0.256 nan 8.230 nan 0.000 0.432 546 A N -0.075 122.674 122.820 -0.118 0.000 1.933 546 A HA -0.256 4.064 4.320 0.000 0.000 0.218 546 A C 2.376 179.838 177.584 -0.204 0.000 1.175 546 A CA 1.867 53.842 52.037 -0.103 0.000 0.628 546 A CB -0.467 18.483 19.000 -0.084 0.000 0.814 546 A HN 0.357 nan 8.150 nan 0.000 0.444 547 K N -1.504 118.645 120.400 -0.419 0.000 2.103 547 K HA -0.182 4.138 4.320 0.000 0.000 0.207 547 K C 0.573 176.795 176.600 -0.631 0.000 1.048 547 K CA 1.606 57.538 56.287 -0.590 0.000 0.930 547 K CB -0.260 31.731 32.500 -0.849 0.000 0.716 547 K HN 0.549 nan 8.250 nan 0.000 0.444 548 Y N 0.585 120.825 120.300 -0.101 0.000 2.583 548 Y HA 0.233 4.783 4.550 0.000 0.000 0.294 548 Y C -0.128 175.761 175.900 -0.018 0.000 1.170 548 Y CA -0.190 57.881 58.100 -0.049 0.000 1.265 548 Y CB 0.104 38.538 38.460 -0.043 0.000 1.119 548 Y HN -0.015 nan 8.280 nan 0.000 0.522 549 M N -0.107 119.523 119.600 0.050 0.000 2.206 549 M HA -0.254 4.226 4.480 0.000 0.000 0.197 549 M C -0.474 175.883 176.300 0.095 0.000 0.375 549 M CA 0.809 56.150 55.300 0.068 0.000 0.410 549 M CB -2.475 30.166 32.600 0.067 0.000 1.204 549 M HN 0.206 nan 8.290 nan 0.000 0.932 550 S N 0.404 116.168 115.700 0.106 0.000 2.599 550 S HA 0.960 5.430 4.470 0.000 0.000 0.294 550 S C -0.039 174.636 174.600 0.126 0.000 1.094 550 S CA -0.943 57.321 58.200 0.106 0.000 0.931 550 S CB 3.048 66.311 63.200 0.104 0.000 1.093 550 S HN 0.566 nan 8.310 nan 0.000 0.488 551 M N 0.586 120.255 119.600 0.115 0.000 2.683 551 M HA 0.625 5.105 4.480 0.000 0.000 0.274 551 M C -2.158 174.184 176.300 0.069 0.000 1.272 551 M CA -0.898 54.479 55.300 0.129 0.000 0.833 551 M CB 1.173 33.888 32.600 0.191 0.000 1.708 551 M HN 0.417 nan 8.290 nan 0.000 0.463 552 L N 1.871 123.124 121.223 0.050 0.000 2.307 552 L HA 0.915 5.255 4.340 0.000 0.000 0.282 552 L C -0.548 176.315 176.870 -0.012 0.000 1.051 552 L CA -0.604 54.250 54.840 0.022 0.000 0.804 552 L CB 1.738 43.811 42.059 0.025 0.000 1.197 552 L HN 0.974 nan 8.230 nan 0.000 0.431 553 A N 3.153 125.965 122.820 -0.012 0.000 2.486 553 A HA 0.881 5.201 4.320 0.000 0.000 0.300 553 A C -1.178 176.409 177.584 0.004 0.000 1.048 553 A CA -0.446 51.570 52.037 -0.035 0.000 0.696 553 A CB 1.874 20.843 19.000 -0.051 0.000 1.278 553 A HN 0.725 nan 8.150 nan 0.000 0.405 554 A N 0.865 123.695 122.820 0.018 0.000 2.356 554 A HA 0.804 5.124 4.320 0.000 0.000 0.310 554 A C -0.228 177.423 177.584 0.112 0.000 1.075 554 A CA -0.268 51.822 52.037 0.089 0.000 0.746 554 A CB 1.444 20.502 19.000 0.096 0.000 1.221 554 A HN 1.481 nan 8.150 nan 0.000 0.443 555 S N 1.317 117.133 115.700 0.193 0.000 2.451 555 S HA 0.782 5.252 4.470 0.000 0.000 0.301 555 S C 0.231 175.102 174.600 0.452 0.000 1.116 555 S CA 0.737 59.080 58.200 0.237 0.000 1.093 555 S CB 0.707 64.025 63.200 0.197 0.000 1.017 555 S HN 2.646 nan 8.310 nan 0.000 0.482 556 G N 4.620 113.543 108.800 0.204 0.000 2.555 556 G HA2 -0.031 3.929 3.960 0.000 0.000 0.686 556 G HA3 -0.031 3.929 3.960 0.000 0.000 0.686 556 G C -3.539 171.339 174.900 -0.036 0.000 1.275 556 G CA -1.128 43.991 45.100 0.032 0.000 0.871 556 G HN 0.623 nan 8.290 nan 0.000 0.603 557 P HA 0.372 nan 4.420 nan 0.000 0.269 557 P C 0.581 177.917 177.300 0.060 0.000 1.215 557 P CA 0.175 63.145 63.100 -0.217 0.000 0.780 557 P CB 0.763 32.163 31.700 -0.499 0.000 0.898 558 T N 2.531 117.089 114.554 0.007 0.000 2.930 558 T HA 0.174 4.524 4.350 0.000 0.000 0.306 558 T C 0.090 174.882 174.700 0.152 0.000 1.045 558 T CA -0.164 61.952 62.100 0.027 0.000 1.134 558 T CB -0.192 68.638 68.868 -0.063 0.000 0.961 558 T HN 0.560 nan 8.240 nan 0.000 0.545 559 W N 4.014 125.317 121.300 0.005 0.000 1.948 559 W HA 0.309 4.969 4.660 -0.000 0.000 0.300 559 W C -0.068 176.460 176.519 0.014 0.000 0.890 559 W CA -0.488 56.863 57.345 0.011 0.000 1.799 559 W CB -0.671 28.797 29.460 0.013 0.000 1.073 559 W HN 0.520 nan 8.180 nan 0.000 0.499 560 D N 1.805 122.041 120.400 -0.274 0.000 2.097 560 D HA -0.166 4.474 4.640 0.000 0.000 0.195 560 D C 1.635 177.895 176.300 -0.066 0.000 0.989 560 D CA 2.120 55.962 54.000 -0.264 0.000 0.827 560 D CB 0.062 40.736 40.800 -0.211 0.000 0.966 560 D HN 0.355 nan 8.370 nan 0.000 0.456 561 Q N -1.641 118.150 119.800 -0.015 0.000 2.126 561 Q HA 0.221 4.561 4.340 0.000 0.000 0.233 561 Q C -0.419 175.612 176.000 0.051 0.000 0.788 561 Q CA -0.116 55.700 55.803 0.021 0.000 0.968 561 Q CB 1.696 30.438 28.738 0.006 0.000 1.163 561 Q HN 0.127 nan 8.270 nan 0.000 0.471 562 C N 2.538 121.885 119.300 0.079 0.000 2.397 562 C HA 0.534 4.994 4.460 0.000 0.000 0.343 562 C C -2.175 172.908 174.990 0.155 0.000 1.188 562 C CA -1.631 57.459 59.018 0.120 0.000 1.992 562 C CB 1.215 29.035 27.740 0.133 0.000 2.358 562 C HN 0.208 nan 8.230 nan 0.000 0.518 563 P HA 0.209 nan 4.420 nan 0.000 0.271 563 P C -2.649 174.731 177.300 0.134 0.000 1.216 563 P CA -0.897 62.273 63.100 0.116 0.000 0.776 563 P CB -0.332 31.411 31.700 0.073 0.000 0.881 564 P HA 0.046 nan 4.420 nan 0.000 0.266 564 P C -0.192 177.130 177.300 0.037 0.000 1.195 564 P CA 0.092 63.225 63.100 0.055 0.000 0.768 564 P CB 0.089 31.672 31.700 -0.195 0.000 0.838 565 F N 3.086 122.989 119.950 -0.079 0.000 2.529 565 F HA 0.188 4.715 4.527 0.000 0.000 0.365 565 F C 0.405 176.146 175.800 -0.099 0.000 1.102 565 F CA 0.417 58.321 58.000 -0.161 0.000 1.271 565 F CB 0.481 39.230 39.000 -0.419 0.000 1.120 565 F HN 0.262 nan 8.300 nan 0.000 0.579 566 Q N 5.642 124.847 119.800 -0.992 0.000 2.269 566 Q HA 0.147 4.487 4.340 0.000 0.000 0.263 566 Q C -0.343 175.166 176.000 -0.819 0.000 0.983 566 Q CA -0.732 54.666 55.803 -0.676 0.000 0.777 566 Q CB 0.765 29.323 28.738 -0.300 0.000 1.273 566 Q HN 0.945 nan 8.270 nan 0.000 0.440 567 W N 1.399 122.331 121.300 -0.614 0.000 2.318 567 W HA -0.258 4.402 4.660 -0.000 0.000 0.313 567 W C 2.397 178.849 176.519 -0.113 0.000 1.221 567 W CA 1.931 59.055 57.345 -0.369 0.000 1.266 567 W CB 0.034 29.281 29.460 -0.354 0.000 1.150 567 W HN 0.759 nan 8.180 nan 0.000 0.496 568 S N -0.187 115.627 115.700 0.190 0.000 2.474 568 S HA -0.075 4.395 4.470 0.000 0.000 0.235 568 S C 0.986 175.607 174.600 0.034 0.000 0.997 568 S CA 0.834 59.122 58.200 0.146 0.000 0.949 568 S CB -0.316 62.940 63.200 0.093 0.000 0.766 568 S HN 0.258 nan 8.310 nan 0.000 0.517 569 K N 2.187 122.564 120.400 -0.038 0.000 3.135 569 K HA 0.306 4.626 4.320 0.000 0.000 0.210 569 K C -0.354 176.200 176.600 -0.077 0.000 1.176 569 K CA -0.180 56.069 56.287 -0.063 0.000 1.064 569 K CB 0.796 33.244 32.500 -0.087 0.000 1.009 569 K HN 0.476 nan 8.250 nan 0.000 0.472 570 S N -1.536 114.159 115.700 -0.009 0.000 2.661 570 S HA 0.460 4.930 4.470 0.000 0.000 0.285 570 S C -2.468 172.146 174.600 0.023 0.000 1.138 570 S CA -1.374 56.828 58.200 0.002 0.000 0.855 570 S CB 1.754 64.976 63.200 0.036 0.000 1.136 570 S HN -0.166 nan 8.310 nan 0.000 0.484 571 P HA 0.136 nan 4.420 nan 0.000 0.231 571 P C -0.100 176.868 177.300 -0.554 0.000 1.158 571 P CA 0.857 63.659 63.100 -0.496 0.000 0.763 571 P CB -0.238 30.892 31.700 -0.950 0.000 0.805 572 F N -2.575 117.487 119.950 0.188 0.000 2.668 572 F HA 0.173 4.700 4.527 0.000 0.000 0.301 572 F C 1.774 177.780 175.800 0.342 0.000 1.106 572 F CA -0.611 57.533 58.000 0.240 0.000 1.289 572 F CB -1.303 37.927 39.000 0.383 0.000 1.006 572 F HN 0.081 nan 8.300 nan 0.000 0.535 573 H N -1.340 117.982 119.070 0.421 0.000 2.489 573 H HA -0.130 4.426 4.556 0.000 0.000 0.295 573 H C 1.981 177.510 175.328 0.336 0.000 1.082 573 H CA 1.463 57.744 56.048 0.388 0.000 1.295 573 H CB -0.766 29.126 29.762 0.216 0.000 1.380 573 H HN 0.183 nan 8.280 nan 0.000 0.548 574 S N -0.126 115.551 115.700 -0.038 0.000 2.528 574 S HA 0.088 4.558 4.470 0.000 0.000 0.219 574 S C 0.916 175.585 174.600 0.115 0.000 0.985 574 S CA -0.347 57.894 58.200 0.068 0.000 0.914 574 S CB -0.236 62.942 63.200 -0.038 0.000 0.776 574 S HN 0.290 nan 8.310 nan 0.000 0.526 575 M N 1.932 121.650 119.600 0.196 0.000 2.248 575 M HA 0.229 4.709 4.480 0.000 0.000 0.337 575 M C -0.013 176.322 176.300 0.059 0.000 1.121 575 M CA -0.008 55.388 55.300 0.160 0.000 1.155 575 M CB 0.419 33.192 32.600 0.288 0.000 1.514 575 M HN 0.231 nan 8.290 nan 0.000 0.452 576 L N 4.729 125.948 121.223 -0.007 0.000 2.455 576 L HA 0.013 4.353 4.340 0.000 0.000 0.272 576 L C 0.545 177.326 176.870 -0.148 0.000 1.174 576 L CA 0.273 55.050 54.840 -0.105 0.000 0.869 576 L CB 0.015 42.037 42.059 -0.062 0.000 1.130 576 L HN 0.799 nan 8.230 nan 0.000 0.474 577 H N 3.044 121.907 119.070 -0.345 0.000 3.038 577 H HA 0.225 4.781 4.556 -0.000 0.000 0.223 577 H C -0.419 174.803 175.328 -0.176 0.000 1.400 577 H CA -0.674 55.147 56.048 -0.379 0.000 1.153 577 H CB -0.437 28.713 29.762 -1.021 0.000 2.234 577 H HN 0.484 nan 8.280 nan 0.000 0.541 578 M N 1.138 120.637 119.600 -0.169 0.000 2.261 578 M HA 0.099 4.579 4.480 0.000 0.000 0.350 578 M C 1.364 177.663 176.300 -0.002 0.000 1.343 578 M CA 2.190 57.425 55.300 -0.108 0.000 1.003 578 M CB 0.422 32.983 32.600 -0.066 0.000 1.848 578 M HN 0.814 nan 8.290 nan 0.000 0.456 579 G N 1.676 110.480 108.800 0.007 0.000 2.234 579 G HA2 -0.233 3.728 3.960 0.000 0.000 0.260 579 G HA3 -0.233 3.728 3.960 0.000 0.000 0.260 579 G C 0.080 175.051 174.900 0.119 0.000 0.987 579 G CA -0.101 45.033 45.100 0.055 0.000 0.625 579 G HN 0.683 nan 8.290 nan 0.000 0.532 580 Q N 0.973 120.893 119.800 0.201 0.000 2.259 580 Q HA 0.456 4.796 4.340 0.000 0.000 0.246 580 Q C -2.230 173.935 176.000 0.275 0.000 0.920 580 Q CA -1.739 54.287 55.803 0.372 0.000 0.895 580 Q CB 0.922 30.064 28.738 0.672 0.000 1.220 580 Q HN 0.194 nan 8.270 nan 0.000 0.439 581 P HA -0.105 nan 4.420 nan 0.000 0.267 581 P C -0.105 177.279 177.300 0.141 0.000 1.200 581 P CA 0.238 63.290 63.100 -0.081 0.000 0.772 581 P CB 0.617 32.021 31.700 -0.493 0.000 0.855 582 D N 1.302 121.770 120.400 0.114 0.000 2.091 582 D HA -0.071 4.570 4.640 0.000 0.000 0.199 582 D C 0.250 176.614 176.300 0.106 0.000 0.980 582 D CA 0.966 55.108 54.000 0.237 0.000 0.831 582 D CB -0.176 40.699 40.800 0.125 0.000 0.987 582 D HN 0.145 nan 8.370 nan 0.000 0.460 583 L N 0.312 121.450 121.223 -0.143 0.000 2.307 583 L HA 0.402 4.742 4.340 0.000 0.000 0.282 583 L C -1.474 175.118 176.870 -0.462 0.000 1.051 583 L CA -0.506 54.193 54.840 -0.234 0.000 0.804 583 L CB 1.206 43.095 42.059 -0.282 0.000 1.197 583 L HN 0.016 nan 8.230 nan 0.000 0.431 584 W N 7.166 128.281 121.300 -0.307 0.000 2.322 584 W HA 0.534 5.194 4.660 0.000 0.000 0.321 584 W C 0.068 176.216 176.519 -0.617 0.000 0.991 584 W CA -0.315 56.827 57.345 -0.339 0.000 1.448 584 W CB 1.062 30.510 29.460 -0.021 0.000 1.239 584 W HN 0.399 nan 8.180 nan 0.000 0.399 585 M N 4.273 123.307 119.600 -0.943 0.000 3.402 585 M HA 0.339 4.819 4.480 0.000 0.000 0.372 585 M C -1.682 174.100 176.300 -0.864 0.000 1.610 585 M CA -0.284 54.190 55.300 -1.376 0.000 0.650 585 M CB 0.224 32.023 32.600 -1.335 0.000 1.421 585 M HN 0.021 nan 8.290 nan 0.000 0.493 586 F N -0.475 119.523 119.950 0.081 0.000 2.379 586 F HA 0.576 5.103 4.527 -0.000 0.000 0.332 586 F C 0.776 176.879 175.800 0.506 0.000 1.096 586 F CA -0.303 57.840 58.000 0.237 0.000 1.105 586 F CB 1.508 40.614 39.000 0.176 0.000 1.189 586 F HN 0.099 nan 8.300 nan 0.000 0.515 587 S N 1.550 117.574 115.700 0.539 0.000 2.681 587 S HA 0.582 5.052 4.470 0.000 0.000 0.299 587 S C -2.508 172.232 174.600 0.233 0.000 1.113 587 S CA -1.284 57.137 58.200 0.368 0.000 1.013 587 S CB 1.283 64.652 63.200 0.283 0.000 1.076 587 S HN 0.259 nan 8.310 nan 0.000 0.534 588 P HA 0.308 nan 4.420 nan 0.000 0.269 588 P C -0.812 176.531 177.300 0.072 0.000 1.209 588 P CA -0.184 62.967 63.100 0.085 0.000 0.776 588 P CB 0.066 31.793 31.700 0.045 0.000 0.876 589 I N -1.739 118.859 120.570 0.048 0.000 2.892 589 I HA 0.716 4.886 4.170 0.000 0.000 0.306 589 I C -0.169 175.960 176.117 0.020 0.000 1.078 589 I CA -1.850 59.470 61.300 0.032 0.000 1.032 589 I CB 2.385 40.396 38.000 0.019 0.000 1.229 589 I HN 0.011 nan 8.210 nan 0.000 0.435 590 R N 3.238 123.749 120.500 0.019 0.000 2.308 590 R HA 0.665 5.005 4.340 0.000 0.000 0.305 590 R C -1.664 174.643 176.300 0.012 0.000 1.053 590 R CA -0.200 55.911 56.100 0.018 0.000 0.957 590 R CB 1.130 31.440 30.300 0.017 0.000 1.022 590 R HN 0.631 nan 8.270 nan 0.000 0.461 591 V N 8.172 128.097 119.914 0.018 0.000 2.482 591 V HA 0.448 4.568 4.120 0.000 0.000 0.295 591 V C -2.079 174.031 176.094 0.027 0.000 1.026 591 V CA -1.649 60.657 62.300 0.010 0.000 0.856 591 V CB 1.551 33.372 31.823 -0.004 0.000 1.001 591 V HN 0.903 nan 8.190 nan 0.000 0.424 592 P HA 0.000 nan 4.420 nan 0.000 0.216 592 P CA 0.000 63.105 63.100 0.008 0.000 0.800 592 P CB 0.000 31.708 31.700 0.013 0.000 0.726