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 2xi9_1_A DATA FIRST_RESID 291 DATA SEQUENCE TSVLIRKYAI GDYSKLLEGA TLQLTXXXXX XXXXRVFSSN DIGERIELSD DATA SEQUENCE GTYTLTELNS PAGYSIAEPI TFKVEAGKVY TIIDGKQIEN PNKEIVEPYS DATA SEQUENCE VEAYNDFEEF SVLTTQNYAK FYYAKNKNGS SQVVYCFNAD LKSPPDSEDG DATA SEQUENCE GKTXTPDFTT GEVKYTHIAG RDLFKYTVKP RDTDPDTFLK HIKKVIEKGY DATA SEQUENCE REKGQAIEYS GLTETQLRAA TQLAIYYFTD SAELDKDKLK DYHGFGDXND DATA SEQUENCE STLAVAKILV EYAQDSNPPQ LTDLDFFIPN NNKYQSLIGT QWHPEDLVDI DATA SEQUENCE IRXEDKKEVI PVT 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 291 T HA 0.000 nan 4.350 nan 0.000 0.228 291 T C 0.000 174.689 174.700 -0.018 0.000 1.109 291 T CA 0.000 62.102 62.100 0.003 0.000 1.349 291 T CB 0.000 68.876 68.868 0.013 0.000 0.612 292 S N 1.984 117.665 115.700 -0.032 0.000 2.528 292 S HA 0.629 5.142 4.470 0.070 0.000 0.277 292 S C 0.506 175.064 174.600 -0.069 0.000 1.297 292 S CA -0.838 57.332 58.200 -0.050 0.000 1.052 292 S CB 0.821 63.992 63.200 -0.048 0.000 0.917 292 S HN 0.918 nan 8.310 nan 0.000 0.492 293 V N 1.416 121.276 119.914 -0.089 0.000 2.962 293 V HA 0.686 4.848 4.120 0.070 0.000 0.313 293 V C -1.162 174.857 176.094 -0.125 0.000 1.099 293 V CA -1.050 61.176 62.300 -0.123 0.000 0.971 293 V CB 1.720 33.440 31.823 -0.172 0.000 1.028 293 V HN 0.647 nan 8.190 nan 0.000 0.430 294 L N 4.889 126.037 121.223 -0.125 0.000 2.349 294 L HA 0.556 4.938 4.340 0.070 0.000 0.278 294 L C -0.605 176.204 176.870 -0.101 0.000 0.996 294 L CA -0.438 54.335 54.840 -0.112 0.000 0.825 294 L CB 1.724 43.731 42.059 -0.085 0.000 1.243 294 L HN 0.603 nan 8.230 nan 0.000 0.412 295 I N 4.171 124.687 120.570 -0.091 0.000 2.352 295 I HA 0.329 4.541 4.170 0.070 0.000 0.290 295 I C 0.504 176.637 176.117 0.027 0.000 1.036 295 I CA -0.152 61.144 61.300 -0.008 0.000 1.336 295 I CB 0.548 38.625 38.000 0.128 0.000 1.407 295 I HN 0.469 nan 8.210 nan 0.000 0.497 296 R N 4.117 124.649 120.500 0.053 0.000 2.561 296 R HA 0.478 4.860 4.340 0.070 0.000 0.297 296 R C -0.671 175.677 176.300 0.080 0.000 0.969 296 R CA -1.056 55.064 56.100 0.033 0.000 0.879 296 R CB 2.593 32.929 30.300 0.061 0.000 1.178 296 R HN 0.329 nan 8.270 nan 0.000 0.445 297 K N 2.417 122.804 120.400 -0.021 0.000 2.206 297 K HA 0.363 4.725 4.320 0.070 0.000 0.264 297 K C -1.595 174.955 176.600 -0.084 0.000 0.967 297 K CA -0.209 56.086 56.287 0.013 0.000 0.844 297 K CB 0.746 33.236 32.500 -0.016 0.000 1.099 297 K HN 0.375 nan 8.250 nan 0.000 0.441 298 Y N 0.798 121.132 120.300 0.057 0.000 2.602 298 Y HA 0.642 5.235 4.550 0.071 0.000 0.342 298 Y C -0.361 175.544 175.900 0.009 0.000 1.029 298 Y CA -1.160 57.002 58.100 0.103 0.000 1.080 298 Y CB 2.349 40.980 38.460 0.284 0.000 1.284 298 Y HN 0.623 nan 8.280 nan 0.000 0.485 299 A N 2.442 125.348 122.820 0.144 0.000 2.276 299 A HA 0.570 4.932 4.320 0.070 0.000 0.316 299 A C -0.484 177.080 177.584 -0.033 0.000 1.229 299 A CA -0.612 51.450 52.037 0.042 0.000 0.851 299 A CB -0.200 18.833 19.000 0.055 0.000 1.165 299 A HN 0.717 nan 8.150 nan 0.000 0.513 300 I N 2.023 122.620 120.570 0.046 0.000 2.775 300 I HA 0.152 4.364 4.170 0.070 0.000 0.290 300 I C 1.554 177.571 176.117 -0.166 0.000 1.203 300 I CA 1.787 63.086 61.300 -0.001 0.000 1.433 300 I CB 0.350 38.405 38.000 0.091 0.000 1.354 300 I HN 1.072 nan 8.210 nan 0.000 0.579 301 G N 4.223 112.825 108.800 -0.330 0.000 2.179 301 G HA2 -0.256 3.746 3.960 0.070 0.000 0.260 301 G HA3 -0.256 3.746 3.960 0.070 0.000 0.260 301 G C -0.042 174.672 174.900 -0.310 0.000 0.977 301 G CA 0.305 45.274 45.100 -0.218 0.000 0.641 301 G HN 0.770 nan 8.290 nan 0.000 0.533 302 D N -1.083 118.954 120.400 -0.604 0.000 2.337 302 D HA 0.405 5.087 4.640 0.070 0.000 0.238 302 D C -0.021 176.133 176.300 -0.243 0.000 1.331 302 D CA -0.749 53.090 54.000 -0.268 0.000 0.967 302 D CB -0.073 40.685 40.800 -0.070 0.000 1.382 302 D HN 0.092 nan 8.370 nan 0.000 0.549 303 Y N 1.030 121.512 120.300 0.303 0.000 2.583 303 Y HA 0.105 4.697 4.550 0.070 0.000 0.294 303 Y C 2.263 178.429 175.900 0.444 0.000 1.170 303 Y CA 0.036 58.401 58.100 0.441 0.000 1.265 303 Y CB 0.253 38.985 38.460 0.452 0.000 1.119 303 Y HN 0.320 nan 8.280 nan 0.000 0.522 304 S N 0.222 116.101 115.700 0.298 0.000 2.515 304 S HA 0.001 4.513 4.470 0.070 0.000 0.231 304 S C 0.488 174.954 174.600 -0.223 0.000 0.987 304 S CA 0.104 58.343 58.200 0.064 0.000 0.936 304 S CB -0.368 62.834 63.200 0.003 0.000 0.766 304 S HN 0.521 nan 8.310 nan 0.000 0.528 305 K N -0.671 119.750 120.400 0.034 0.000 2.597 305 K HA 0.563 4.925 4.320 0.070 0.000 0.282 305 K C -1.680 174.982 176.600 0.104 0.000 0.975 305 K CA -1.136 55.144 56.287 -0.013 0.000 0.867 305 K CB 0.446 32.891 32.500 -0.092 0.000 1.465 305 K HN -0.041 nan 8.250 nan 0.000 0.417 306 L N 1.312 122.545 121.223 0.017 0.000 2.436 306 L HA 0.292 4.674 4.340 0.070 0.000 0.265 306 L C -0.323 176.475 176.870 -0.121 0.000 1.168 306 L CA -0.366 54.349 54.840 -0.210 0.000 0.815 306 L CB 0.490 42.396 42.059 -0.254 0.000 1.109 306 L HN 0.632 nan 8.230 nan 0.000 0.462 307 L N 2.683 123.813 121.223 -0.155 0.000 2.261 307 L HA 0.332 4.714 4.340 0.070 0.000 0.289 307 L C 0.114 176.911 176.870 -0.122 0.000 1.059 307 L CA 0.249 54.995 54.840 -0.157 0.000 0.816 307 L CB 0.149 42.044 42.059 -0.274 0.000 1.191 307 L HN 0.615 nan 8.230 nan 0.000 0.431 308 E N 3.084 123.237 120.200 -0.078 0.000 2.312 308 E HA 0.576 4.968 4.350 0.070 0.000 0.259 308 E C 0.818 177.397 176.600 -0.036 0.000 1.122 308 E CA -0.008 56.368 56.400 -0.040 0.000 0.922 308 E CB 0.643 30.332 29.700 -0.017 0.000 1.109 308 E HN 0.830 nan 8.360 nan 0.000 0.442 309 G N -0.019 108.775 108.800 -0.011 0.000 2.179 309 G HA2 -0.301 3.701 3.960 0.070 0.000 0.260 309 G HA3 -0.301 3.701 3.960 0.070 0.000 0.260 309 G C 0.213 175.104 174.900 -0.015 0.000 0.977 309 G CA 0.048 45.146 45.100 -0.003 0.000 0.641 309 G HN 0.712 nan 8.290 nan 0.000 0.533 310 A N 0.484 123.283 122.820 -0.035 0.000 2.362 310 A HA 0.661 5.023 4.320 0.070 0.000 0.276 310 A C 0.636 178.177 177.584 -0.072 0.000 1.153 310 A CA 0.848 52.855 52.037 -0.050 0.000 0.813 310 A CB 0.433 19.395 19.000 -0.064 0.000 1.081 310 A HN 0.662 nan 8.150 nan 0.000 0.507 311 T N 4.349 118.854 114.554 -0.081 0.000 2.729 311 T HA 0.476 4.868 4.350 0.070 0.000 0.296 311 T C -0.083 174.491 174.700 -0.210 0.000 0.928 311 T CA 0.286 62.309 62.100 -0.129 0.000 1.045 311 T CB -0.370 68.451 68.868 -0.078 0.000 0.902 311 T HN 0.438 nan 8.240 nan 0.000 0.500 312 L N 3.163 124.128 121.223 -0.430 0.000 2.333 312 L HA 0.619 5.001 4.340 0.070 0.000 0.269 312 L C 0.017 176.533 176.870 -0.589 0.000 1.010 312 L CA -0.965 53.553 54.840 -0.536 0.000 0.818 312 L CB 2.030 43.650 42.059 -0.731 0.000 1.306 312 L HN 0.457 nan 8.230 nan 0.000 0.430 313 Q N 2.443 122.069 119.800 -0.290 0.000 2.292 313 Q HA 0.448 4.830 4.340 0.070 0.000 0.270 313 Q C -1.930 174.083 176.000 0.022 0.000 1.024 313 Q CA -0.810 54.921 55.803 -0.120 0.000 0.768 313 Q CB 2.657 31.361 28.738 -0.056 0.000 1.250 313 Q HN 0.495 nan 8.270 nan 0.000 0.447 314 L N 3.424 124.725 121.223 0.130 0.000 2.287 314 L HA 0.521 4.903 4.340 0.070 0.000 0.287 314 L C -0.534 176.440 176.870 0.172 0.000 1.022 314 L CA 0.338 55.304 54.840 0.211 0.000 0.814 314 L CB 1.792 44.036 42.059 0.308 0.000 1.217 314 L HN 0.658 nan 8.230 nan 0.000 0.420 326 V N 3.464 123.468 119.914 0.149 0.000 2.604 326 V HA 0.791 4.953 4.120 0.070 0.000 0.305 326 V C -0.808 175.373 176.094 0.147 0.000 1.043 326 V CA -0.557 61.763 62.300 0.033 0.000 0.888 326 V CB 1.547 33.370 31.823 -0.001 0.000 0.995 326 V HN 0.704 nan 8.190 nan 0.000 0.429 327 F N 1.193 121.154 119.950 0.019 0.000 2.741 327 F HA 0.752 5.321 4.527 0.070 0.000 0.313 327 F C -0.578 175.226 175.800 0.007 0.000 1.153 327 F CA -1.005 57.002 58.000 0.011 0.000 0.931 327 F CB 1.723 40.729 39.000 0.009 0.000 1.335 327 F HN 0.317 nan 8.300 nan 0.000 0.460 328 S N 1.288 117.136 115.700 0.248 0.000 2.442 328 S HA 0.531 5.043 4.470 0.070 0.000 0.297 328 S C -0.389 174.357 174.600 0.242 0.000 1.131 328 S CA -0.267 58.011 58.200 0.130 0.000 1.092 328 S CB 0.442 63.692 63.200 0.082 0.000 0.998 328 S HN 1.147 nan 8.310 nan 0.000 0.478 329 S N 4.413 120.202 115.700 0.147 0.000 2.552 329 S HA 0.225 4.738 4.470 0.070 0.000 0.289 329 S C 0.116 174.760 174.600 0.073 0.000 1.304 329 S CA -0.421 57.867 58.200 0.147 0.000 1.063 329 S CB -0.008 63.225 63.200 0.056 0.000 0.848 329 S HN 0.879 nan 8.310 nan 0.000 0.499 330 N N 0.621 119.351 118.700 0.049 0.000 3.184 330 N HA 0.374 5.156 4.740 0.070 0.000 0.353 330 N C -0.070 175.430 175.510 -0.016 0.000 1.441 330 N CA -0.390 52.668 53.050 0.014 0.000 0.723 330 N CB -0.031 38.464 38.487 0.013 0.000 1.547 330 N HN 0.581 nan 8.380 nan 0.000 0.624 331 D N -1.200 119.193 120.400 -0.013 0.000 2.354 331 D HA 0.022 4.705 4.640 0.070 0.000 0.209 331 D C 1.363 177.663 176.300 -0.000 0.000 1.015 331 D CA 0.459 54.455 54.000 -0.007 0.000 0.867 331 D CB -0.109 40.695 40.800 0.008 0.000 0.933 331 D HN 0.711 nan 8.370 nan 0.000 0.520 332 I N -4.016 116.543 120.570 -0.018 0.000 4.312 332 I HA 0.503 4.715 4.170 0.070 0.000 0.324 332 I C 0.760 176.846 176.117 -0.052 0.000 1.298 332 I CA 0.182 61.467 61.300 -0.025 0.000 1.231 332 I CB 0.859 38.848 38.000 -0.018 0.000 1.152 332 I HN 0.061 nan 8.210 nan 0.000 0.421 333 G N 2.210 110.975 108.800 -0.058 0.000 2.484 333 G HA2 -0.068 3.934 3.960 0.070 0.000 0.685 333 G HA3 -0.068 3.934 3.960 0.070 0.000 0.685 333 G C -1.428 173.406 174.900 -0.110 0.000 1.294 333 G CA -0.681 44.377 45.100 -0.071 0.000 0.879 333 G HN 0.333 nan 8.290 nan 0.000 0.646 334 E N 0.082 120.179 120.200 -0.173 0.000 2.046 334 E HA 0.547 4.939 4.350 0.070 0.000 0.279 334 E C 0.549 176.988 176.600 -0.268 0.000 0.989 334 E CA -0.660 55.543 56.400 -0.329 0.000 0.798 334 E CB 0.580 29.811 29.700 -0.781 0.000 1.086 334 E HN 0.632 nan 8.360 nan 0.000 0.399 335 R N 4.608 124.989 120.500 -0.198 0.000 2.340 335 R HA 0.435 4.817 4.340 0.070 0.000 0.300 335 R C -0.632 175.579 176.300 -0.149 0.000 1.069 335 R CA -0.115 55.898 56.100 -0.146 0.000 0.984 335 R CB 0.410 30.648 30.300 -0.104 0.000 1.003 335 R HN 0.586 nan 8.270 nan 0.000 0.459 336 I N 3.505 123.999 120.570 -0.126 0.000 2.548 336 I HA 0.169 4.381 4.170 0.070 0.000 0.287 336 I C -0.924 175.145 176.117 -0.079 0.000 1.103 336 I CA -1.024 60.213 61.300 -0.104 0.000 1.049 336 I CB 2.093 40.026 38.000 -0.112 0.000 1.232 336 I HN 0.608 nan 8.210 nan 0.000 0.429 337 E N 7.871 128.038 120.200 -0.055 0.000 2.152 337 E HA 0.541 4.933 4.350 0.070 0.000 0.285 337 E C -1.751 174.834 176.600 -0.026 0.000 1.043 337 E CA -0.012 56.367 56.400 -0.036 0.000 0.839 337 E CB 0.746 30.433 29.700 -0.022 0.000 1.069 337 E HN 0.496 nan 8.360 nan 0.000 0.399 338 L N 3.782 124.988 121.223 -0.028 0.000 2.365 338 L HA 0.498 4.880 4.340 0.070 0.000 0.273 338 L C 0.204 177.115 176.870 0.068 0.000 1.000 338 L CA -1.021 53.813 54.840 -0.011 0.000 0.819 338 L CB 2.005 43.959 42.059 -0.175 0.000 1.284 338 L HN 0.661 nan 8.230 nan 0.000 0.418 339 S N -0.378 115.400 115.700 0.130 0.000 2.686 339 S HA 0.377 4.889 4.470 0.070 0.000 0.270 339 S C -0.546 174.177 174.600 0.206 0.000 1.194 339 S CA -1.039 57.241 58.200 0.133 0.000 0.990 339 S CB 0.945 64.205 63.200 0.100 0.000 1.029 339 S HN 0.471 nan 8.310 nan 0.000 0.560 340 D N 0.474 120.963 120.400 0.148 0.000 2.382 340 D HA 0.642 5.324 4.640 0.070 0.000 0.245 340 D C 0.599 176.961 176.300 0.103 0.000 1.120 340 D CA 0.756 54.846 54.000 0.150 0.000 0.890 340 D CB 0.755 41.615 40.800 0.100 0.000 1.201 340 D HN 0.941 nan 8.370 nan 0.000 0.433 341 G N 0.271 109.122 108.800 0.085 0.000 2.327 341 G HA2 0.319 4.321 3.960 0.070 0.000 0.291 341 G HA3 0.319 4.321 3.960 0.070 0.000 0.291 341 G C -1.366 173.420 174.900 -0.190 0.000 1.290 341 G CA -0.773 44.253 45.100 -0.124 0.000 0.857 341 G HN 0.358 nan 8.290 nan 0.000 0.520 342 T N 0.886 115.208 114.554 -0.386 0.000 2.779 342 T HA 0.685 5.077 4.350 0.070 0.000 0.280 342 T C -1.246 173.112 174.700 -0.570 0.000 0.987 342 T CA 0.006 61.912 62.100 -0.324 0.000 0.966 342 T CB 0.861 69.625 68.868 -0.174 0.000 0.933 342 T HN 0.394 nan 8.240 nan 0.000 0.442 343 Y N 0.666 120.665 120.300 -0.502 0.000 2.587 343 Y HA 0.666 5.259 4.550 0.070 0.000 0.337 343 Y C 0.697 176.303 175.900 -0.489 0.000 1.065 343 Y CA -1.026 56.729 58.100 -0.575 0.000 1.126 343 Y CB 2.038 39.971 38.460 -0.880 0.000 1.279 343 Y HN 0.437 nan 8.280 nan 0.000 0.489 344 T N 2.845 117.372 114.554 -0.046 0.000 2.928 344 T HA 0.419 4.811 4.350 0.070 0.000 0.296 344 T C -1.733 173.060 174.700 0.155 0.000 1.000 344 T CA -0.502 61.631 62.100 0.055 0.000 0.989 344 T CB 1.144 70.029 68.868 0.028 0.000 1.005 344 T HN 0.388 nan 8.240 nan 0.000 0.442 345 L N 3.847 125.205 121.223 0.224 0.000 2.287 345 L HA 0.703 5.085 4.340 0.070 0.000 0.287 345 L C -0.465 176.471 176.870 0.110 0.000 1.022 345 L CA 0.220 55.182 54.840 0.204 0.000 0.814 345 L CB 1.164 43.388 42.059 0.275 0.000 1.217 345 L HN 0.639 nan 8.230 nan 0.000 0.420 346 T N 3.720 118.305 114.554 0.052 0.000 2.841 346 T HA 0.320 4.712 4.350 0.070 0.000 0.283 346 T C -0.713 173.974 174.700 -0.022 0.000 1.000 346 T CA -0.480 61.633 62.100 0.021 0.000 0.977 346 T CB 1.468 70.345 68.868 0.015 0.000 0.979 346 T HN 0.607 nan 8.240 nan 0.000 0.446 347 E N 3.196 123.388 120.200 -0.013 0.000 2.105 347 E HA 0.236 4.628 4.350 0.070 0.000 0.285 347 E C 0.564 177.146 176.600 -0.030 0.000 1.055 347 E CA -0.338 56.041 56.400 -0.035 0.000 0.843 347 E CB 0.240 29.934 29.700 -0.010 0.000 1.067 347 E HN 0.563 nan 8.360 nan 0.000 0.398 348 L N 3.433 124.624 121.223 -0.053 0.000 2.131 348 L HA 0.043 4.425 4.340 0.070 0.000 0.206 348 L C 0.005 176.861 176.870 -0.023 0.000 1.087 348 L CA 0.655 55.473 54.840 -0.037 0.000 0.767 348 L CB -0.254 41.775 42.059 -0.049 0.000 0.917 348 L HN 0.499 nan 8.230 nan 0.000 0.441 349 N N -1.265 117.418 118.700 -0.028 0.000 2.369 349 N HA 0.214 4.997 4.740 0.070 0.000 0.287 349 N C -0.865 174.643 175.510 -0.002 0.000 1.067 349 N CA -0.435 52.610 53.050 -0.008 0.000 0.888 349 N CB 1.683 40.166 38.487 -0.007 0.000 1.616 349 N HN -0.077 nan 8.380 nan 0.000 0.482 350 S N 0.515 116.229 115.700 0.024 0.000 2.617 350 S HA 0.617 5.130 4.470 0.070 0.000 0.269 350 S C -2.404 172.234 174.600 0.063 0.000 1.292 350 S CA -0.954 57.275 58.200 0.047 0.000 1.010 350 S CB 0.769 64.027 63.200 0.097 0.000 0.944 350 S HN 0.271 nan 8.310 nan 0.000 0.536 351 P HA 0.305 nan 4.420 nan 0.000 0.273 351 P C -0.745 176.676 177.300 0.202 0.000 1.250 351 P CA -0.441 62.729 63.100 0.116 0.000 0.793 351 P CB 0.106 31.855 31.700 0.081 0.000 1.011 352 A N 0.814 123.729 122.820 0.158 0.000 2.454 352 A HA 0.460 4.822 4.320 0.070 0.000 0.260 352 A C 1.298 178.933 177.584 0.085 0.000 1.106 352 A CA 0.586 52.685 52.037 0.103 0.000 0.780 352 A CB -1.456 17.579 19.000 0.059 0.000 1.044 352 A HN 0.857 nan 8.150 nan 0.000 0.498 353 G N 0.696 109.486 108.800 -0.017 0.000 2.141 353 G HA2 -0.218 3.784 3.960 0.070 0.000 0.242 353 G HA3 -0.218 3.784 3.960 0.070 0.000 0.242 353 G C -0.239 174.403 174.900 -0.430 0.000 0.982 353 G CA 0.611 45.588 45.100 -0.205 0.000 0.662 353 G HN 0.858 nan 8.290 nan 0.000 0.527 354 Y N 0.358 120.662 120.300 0.007 0.000 2.499 354 Y HA 0.694 5.286 4.550 0.070 0.000 0.347 354 Y C 0.595 176.502 175.900 0.011 0.000 0.987 354 Y CA -0.607 57.500 58.100 0.011 0.000 1.044 354 Y CB 2.148 40.617 38.460 0.015 0.000 1.245 354 Y HN 0.114 nan 8.280 nan 0.000 0.461 355 S N 2.007 117.817 115.700 0.183 0.000 2.616 355 S HA 0.346 4.858 4.470 0.070 0.000 0.277 355 S C -0.601 174.062 174.600 0.105 0.000 1.234 355 S CA -0.618 57.647 58.200 0.108 0.000 1.028 355 S CB 0.880 64.124 63.200 0.074 0.000 0.988 355 S HN 0.537 nan 8.310 nan 0.000 0.522 356 I N 3.150 123.761 120.570 0.068 0.000 2.581 356 I HA 0.287 4.499 4.170 0.070 0.000 0.285 356 I C 0.471 176.619 176.117 0.051 0.000 1.129 356 I CA 0.071 61.402 61.300 0.051 0.000 1.397 356 I CB -0.472 37.549 38.000 0.035 0.000 1.399 356 I HN 0.654 nan 8.210 nan 0.000 0.537 357 A N 6.858 129.709 122.820 0.052 0.000 2.366 357 A HA 0.279 4.642 4.320 0.070 0.000 0.249 357 A C 0.354 177.966 177.584 0.047 0.000 1.084 357 A CA -0.494 51.576 52.037 0.055 0.000 0.794 357 A CB 0.094 19.130 19.000 0.060 0.000 1.034 357 A HN 0.731 nan 8.150 nan 0.000 0.491 358 E N 0.859 121.088 120.200 0.048 0.000 2.398 358 E HA 0.226 4.619 4.350 0.070 0.000 0.263 358 E C -2.107 174.525 176.600 0.054 0.000 1.046 358 E CA -1.218 55.209 56.400 0.045 0.000 0.908 358 E CB -0.077 29.649 29.700 0.043 0.000 0.963 358 E HN 0.370 nan 8.360 nan 0.000 0.431 359 P HA 0.100 nan 4.420 nan 0.000 0.269 359 P C -0.442 176.912 177.300 0.091 0.000 1.209 359 P CA -0.095 63.045 63.100 0.067 0.000 0.776 359 P CB 0.472 32.206 31.700 0.056 0.000 0.876 360 I N 1.833 122.482 120.570 0.131 0.000 2.354 360 I HA 0.235 4.447 4.170 0.070 0.000 0.292 360 I C 0.411 176.671 176.117 0.238 0.000 0.989 360 I CA -0.189 61.218 61.300 0.178 0.000 1.188 360 I CB 0.837 38.958 38.000 0.201 0.000 1.342 360 I HN 0.202 nan 8.210 nan 0.000 0.457 361 T N 7.769 122.444 114.554 0.202 0.000 2.795 361 T HA 0.691 5.083 4.350 0.070 0.000 0.282 361 T C -0.423 174.450 174.700 0.289 0.000 0.980 361 T CA -0.280 61.920 62.100 0.168 0.000 1.012 361 T CB 0.695 69.612 68.868 0.081 0.000 0.936 361 T HN 0.400 nan 8.240 nan 0.000 0.457 362 F N 0.185 120.215 119.950 0.134 0.000 2.613 362 F HA 0.822 5.391 4.527 0.071 0.000 0.310 362 F C -0.814 175.110 175.800 0.207 0.000 1.085 362 F CA -1.489 56.603 58.000 0.153 0.000 0.945 362 F CB 1.766 40.842 39.000 0.125 0.000 1.298 362 F HN 0.341 nan 8.300 nan 0.000 0.455 363 K N 2.269 122.875 120.400 0.343 0.000 2.292 363 K HA 0.727 5.089 4.320 0.070 0.000 0.257 363 K C -1.931 174.903 176.600 0.390 0.000 0.940 363 K CA -0.768 55.684 56.287 0.276 0.000 0.811 363 K CB 2.088 34.727 32.500 0.232 0.000 1.120 363 K HN 0.714 nan 8.250 nan 0.000 0.428 364 V N 3.652 123.777 119.914 0.351 0.000 2.427 364 V HA 0.403 4.565 4.120 0.070 0.000 0.286 364 V C -0.578 175.659 176.094 0.239 0.000 1.034 364 V CA -0.479 61.998 62.300 0.294 0.000 0.893 364 V CB 1.292 33.293 31.823 0.297 0.000 0.982 364 V HN 0.903 nan 8.190 nan 0.000 0.452 365 E N 3.985 124.317 120.200 0.219 0.000 2.466 365 E HA 0.517 4.909 4.350 0.070 0.000 0.308 365 E C -0.186 176.514 176.600 0.167 0.000 0.933 365 E CA 0.113 56.636 56.400 0.204 0.000 0.800 365 E CB 1.173 31.036 29.700 0.271 0.000 1.434 365 E HN 1.227 nan 8.360 nan 0.000 0.389 366 A N 3.014 125.901 122.820 0.111 0.000 2.876 366 A HA -0.090 4.272 4.320 0.070 0.000 0.287 366 A C 1.155 178.777 177.584 0.062 0.000 1.455 366 A CA 1.364 53.450 52.037 0.083 0.000 0.744 366 A CB -2.319 16.734 19.000 0.089 0.000 1.041 366 A HN 1.827 nan 8.150 nan 0.000 0.500 367 G N -1.926 106.903 108.800 0.047 0.000 2.184 367 G HA2 -0.251 3.752 3.960 0.070 0.000 0.264 367 G HA3 -0.251 3.752 3.960 0.070 0.000 0.264 367 G C 0.061 174.950 174.900 -0.018 0.000 0.975 367 G CA 1.131 46.242 45.100 0.018 0.000 0.642 367 G HN 1.255 nan 8.290 nan 0.000 0.536 368 K N -0.127 120.251 120.400 -0.037 0.000 2.267 368 K HA 0.743 5.105 4.320 0.070 0.000 0.246 368 K C -0.502 175.929 176.600 -0.282 0.000 0.954 368 K CA -0.775 55.391 56.287 -0.202 0.000 0.824 368 K CB 2.962 35.289 32.500 -0.289 0.000 1.167 368 K HN 0.117 nan 8.250 nan 0.000 0.431 369 V N 2.476 122.148 119.914 -0.404 0.000 2.555 369 V HA 0.448 4.611 4.120 0.070 0.000 0.302 369 V C -1.387 174.449 176.094 -0.430 0.000 1.038 369 V CA -0.841 61.316 62.300 -0.238 0.000 0.887 369 V CB 1.168 32.939 31.823 -0.087 0.000 0.991 369 V HN 0.588 nan 8.190 nan 0.000 0.434 370 Y N 1.188 121.574 120.300 0.142 0.000 2.406 370 Y HA 0.566 5.158 4.550 0.070 0.000 0.340 370 Y C 0.586 176.581 175.900 0.159 0.000 0.975 370 Y CA -0.917 57.251 58.100 0.113 0.000 1.056 370 Y CB 2.156 40.670 38.460 0.089 0.000 1.210 370 Y HN 0.695 nan 8.280 nan 0.000 0.448 371 T N 0.859 115.566 114.554 0.254 0.000 2.882 371 T HA 0.741 5.133 4.350 0.070 0.000 0.287 371 T C -0.462 174.344 174.700 0.176 0.000 0.992 371 T CA -0.533 61.695 62.100 0.213 0.000 1.076 371 T CB 0.829 69.773 68.868 0.127 0.000 0.961 371 T HN 0.496 nan 8.240 nan 0.000 0.490 372 I N 3.394 124.058 120.570 0.157 0.000 2.437 372 I HA 0.380 4.592 4.170 0.070 0.000 0.279 372 I C -0.625 175.538 176.117 0.076 0.000 1.028 372 I CA -0.758 60.603 61.300 0.102 0.000 1.142 372 I CB 0.920 38.973 38.000 0.088 0.000 1.266 372 I HN 0.598 nan 8.210 nan 0.000 0.461 373 I N 4.103 124.706 120.570 0.055 0.000 2.410 373 I HA 0.363 4.575 4.170 0.070 0.000 0.286 373 I C -0.790 175.341 176.117 0.023 0.000 1.009 373 I CA -0.779 60.545 61.300 0.040 0.000 1.111 373 I CB 1.364 39.385 38.000 0.036 0.000 1.262 373 I HN 0.499 nan 8.210 nan 0.000 0.443 374 D N 5.481 125.892 120.400 0.019 0.000 3.003 374 D HA -0.121 4.562 4.640 0.070 0.000 0.223 374 D C 1.164 177.466 176.300 0.003 0.000 1.204 374 D CA 1.743 55.748 54.000 0.009 0.000 0.828 374 D CB -0.562 40.242 40.800 0.006 0.000 0.918 374 D HN 1.172 nan 8.370 nan 0.000 0.401 375 G N 0.161 108.962 108.800 0.002 0.000 2.189 375 G HA2 -0.370 3.633 3.960 0.070 0.000 0.267 375 G HA3 -0.370 3.633 3.960 0.070 0.000 0.267 375 G C 0.157 175.052 174.900 -0.007 0.000 0.975 375 G CA 0.587 45.684 45.100 -0.005 0.000 0.644 375 G HN 0.453 nan 8.290 nan 0.000 0.537 376 K N 0.192 120.592 120.400 0.000 0.000 2.292 376 K HA 0.502 4.864 4.320 0.070 0.000 0.257 376 K C -0.424 176.183 176.600 0.012 0.000 0.940 376 K CA -0.616 55.672 56.287 0.001 0.000 0.811 376 K CB 2.192 34.694 32.500 0.004 0.000 1.120 376 K HN 0.370 nan 8.250 nan 0.000 0.428 377 Q N 3.858 123.658 119.800 0.001 0.000 2.341 377 Q HA 0.476 4.858 4.340 0.070 0.000 0.268 377 Q C -0.950 175.077 176.000 0.045 0.000 1.013 377 Q CA -0.656 55.156 55.803 0.015 0.000 0.798 377 Q CB 0.998 29.698 28.738 -0.063 0.000 1.253 377 Q HN 0.741 nan 8.270 nan 0.000 0.457 378 I N 0.040 120.686 120.570 0.125 0.000 2.646 378 I HA 0.553 4.766 4.170 0.070 0.000 0.299 378 I C -0.397 175.889 176.117 0.282 0.000 1.036 378 I CA -1.020 60.373 61.300 0.154 0.000 1.074 378 I CB 1.987 40.033 38.000 0.078 0.000 1.258 378 I HN 0.614 nan 8.210 nan 0.000 0.430 379 E N 3.902 124.268 120.200 0.277 0.000 2.502 379 E HA -0.105 4.287 4.350 0.070 0.000 0.261 379 E C -0.128 176.491 176.600 0.032 0.000 0.974 379 E CA -0.168 56.313 56.400 0.135 0.000 0.936 379 E CB 0.465 30.203 29.700 0.064 0.000 0.926 379 E HN 0.695 nan 8.360 nan 0.000 0.459 380 N N 5.538 124.208 118.700 -0.050 0.000 2.374 380 N HA -0.051 4.731 4.740 0.070 0.000 0.269 380 N C -1.879 173.609 175.510 -0.037 0.000 1.310 380 N CA -1.298 51.726 53.050 -0.043 0.000 0.877 380 N CB 0.873 39.305 38.487 -0.091 0.000 1.096 380 N HN 0.339 nan 8.380 nan 0.000 0.484 381 P HA -0.017 nan 4.420 nan 0.000 0.229 381 P C -0.875 176.399 177.300 -0.043 0.000 1.160 381 P CA 0.791 63.870 63.100 -0.034 0.000 0.777 381 P CB 0.124 31.803 31.700 -0.034 0.000 0.814 382 N N 0.889 119.557 118.700 -0.052 0.000 2.527 382 N HA 0.225 5.007 4.740 0.070 0.000 0.236 382 N C -0.449 175.027 175.510 -0.057 0.000 0.999 382 N CA -0.353 52.663 53.050 -0.057 0.000 0.935 382 N CB 0.694 39.145 38.487 -0.061 0.000 1.132 382 N HN -0.066 nan 8.380 nan 0.000 0.511 383 K N 2.201 122.571 120.400 -0.049 0.000 2.450 383 K HA 0.374 4.736 4.320 0.070 0.000 0.257 383 K C -0.790 175.748 176.600 -0.105 0.000 0.953 383 K CA -0.548 55.703 56.287 -0.061 0.000 0.844 383 K CB 1.934 34.426 32.500 -0.013 0.000 1.103 383 K HN 0.479 nan 8.250 nan 0.000 0.429 384 E N 2.446 122.576 120.200 -0.118 0.000 2.393 384 E HA 0.342 4.734 4.350 0.070 0.000 0.273 384 E C -0.162 176.348 176.600 -0.149 0.000 0.918 384 E CA -1.012 55.304 56.400 -0.139 0.000 0.773 384 E CB 2.169 31.833 29.700 -0.060 0.000 1.275 384 E HN 0.502 nan 8.360 nan 0.000 0.451 385 I N -1.266 119.210 120.570 -0.158 0.000 2.938 385 I HA 0.044 4.256 4.170 0.070 0.000 0.285 385 I C 0.972 177.049 176.117 -0.065 0.000 1.182 385 I CA -0.618 60.623 61.300 -0.099 0.000 1.388 385 I CB 0.452 38.433 38.000 -0.032 0.000 1.390 385 I HN 0.296 nan 8.210 nan 0.000 0.600 386 V N 2.095 121.980 119.914 -0.047 0.000 2.453 386 V HA -0.100 4.062 4.120 0.070 0.000 0.247 386 V C 1.332 177.407 176.094 -0.032 0.000 1.048 386 V CA 1.487 63.762 62.300 -0.042 0.000 1.049 386 V CB -0.770 31.031 31.823 -0.037 0.000 0.672 386 V HN 0.865 nan 8.190 nan 0.000 0.457 387 E N 2.064 122.255 120.200 -0.015 0.000 2.014 387 E HA 0.219 4.611 4.350 0.070 0.000 0.275 387 E C -2.499 174.094 176.600 -0.012 0.000 0.997 387 E CA -2.349 54.050 56.400 -0.000 0.000 0.804 387 E CB 1.312 31.027 29.700 0.024 0.000 1.090 387 E HN 0.303 nan 8.360 nan 0.000 0.401 388 P HA -0.016 nan 4.420 nan 0.000 0.274 388 P C -0.910 176.318 177.300 -0.120 0.000 1.237 388 P CA -0.033 62.928 63.100 -0.232 0.000 0.793 388 P CB 0.249 31.738 31.700 -0.353 0.000 0.977 389 Y N -0.729 119.646 120.300 0.125 0.000 3.078 389 Y HA -0.199 4.392 4.550 0.069 0.000 0.202 389 Y C 1.011 176.985 175.900 0.124 0.000 1.322 389 Y CA 1.110 59.276 58.100 0.110 0.000 1.118 389 Y CB -3.063 35.421 38.460 0.041 0.000 1.343 389 Y HN 0.486 nan 8.280 nan 0.000 0.499 390 S N -3.501 112.356 115.700 0.261 0.000 2.787 390 S HA 0.503 5.015 4.470 0.070 0.000 0.255 390 S C -0.022 174.836 174.600 0.430 0.000 1.051 390 S CA 0.109 58.474 58.200 0.276 0.000 1.124 390 S CB 0.322 63.622 63.200 0.165 0.000 1.104 390 S HN 0.088 nan 8.310 nan 0.000 0.623 391 V N 2.201 122.365 119.914 0.416 0.000 2.532 391 V HA 0.497 4.660 4.120 0.070 0.000 0.295 391 V C -0.070 176.141 176.094 0.195 0.000 1.041 391 V CA -0.721 61.738 62.300 0.266 0.000 0.926 391 V CB 1.700 33.668 31.823 0.241 0.000 0.992 391 V HN 0.502 nan 8.190 nan 0.000 0.457 392 E N 2.465 122.460 120.200 -0.341 0.000 2.249 392 E HA 0.678 5.070 4.350 0.070 0.000 0.280 392 E C -0.554 175.861 176.600 -0.309 0.000 1.016 392 E CA -0.416 55.657 56.400 -0.545 0.000 0.830 392 E CB 1.491 30.483 29.700 -1.181 0.000 1.081 392 E HN 0.871 nan 8.360 nan 0.000 0.395 393 A N 3.745 126.432 122.820 -0.222 0.000 2.423 393 A HA 0.715 5.078 4.320 0.070 0.000 0.304 393 A C -1.710 175.865 177.584 -0.014 0.000 1.104 393 A CA -0.675 51.128 52.037 -0.390 0.000 0.757 393 A CB 0.851 19.259 19.000 -0.988 0.000 1.313 393 A HN 0.681 nan 8.150 nan 0.000 0.423 394 Y N -0.738 119.510 120.300 -0.087 0.000 2.609 394 Y HA 0.730 5.324 4.550 0.073 0.000 0.336 394 Y C -1.006 174.998 175.900 0.174 0.000 1.129 394 Y CA -1.425 56.706 58.100 0.053 0.000 1.040 394 Y CB 1.221 39.705 38.460 0.041 0.000 1.310 394 Y HN 0.540 nan 8.280 nan 0.000 0.460 395 N N 1.809 120.729 118.700 0.368 0.000 2.424 395 N HA 0.167 4.949 4.740 0.070 0.000 0.271 395 N C -1.708 174.101 175.510 0.499 0.000 0.985 395 N CA -0.440 52.864 53.050 0.423 0.000 0.921 395 N CB 1.204 39.934 38.487 0.404 0.000 1.149 395 N HN 0.805 nan 8.380 nan 0.000 0.492 396 D N 3.546 124.269 120.400 0.538 0.000 2.374 396 D HA -0.005 4.677 4.640 0.070 0.000 0.240 396 D C 0.476 177.019 176.300 0.404 0.000 1.229 396 D CA -0.286 54.021 54.000 0.512 0.000 0.895 396 D CB -0.192 40.924 40.800 0.527 0.000 1.046 396 D HN 0.546 nan 8.370 nan 0.000 0.498 397 F N 3.409 123.497 119.950 0.230 0.000 2.558 397 F HA 0.079 4.648 4.527 0.070 0.000 0.298 397 F C 1.769 177.660 175.800 0.151 0.000 1.119 397 F CA 0.581 58.693 58.000 0.186 0.000 1.451 397 F CB 0.318 39.405 39.000 0.145 0.000 1.091 397 F HN 0.424 nan 8.300 nan 0.000 0.563 398 E N 0.856 121.100 120.200 0.074 0.000 2.152 398 E HA -0.171 4.221 4.350 0.070 0.000 0.192 398 E C 0.476 177.009 176.600 -0.110 0.000 0.983 398 E CA 0.133 56.507 56.400 -0.045 0.000 0.818 398 E CB -0.083 29.634 29.700 0.028 0.000 0.758 398 E HN 0.468 nan 8.360 nan 0.000 0.467 399 E N 0.325 120.463 120.200 -0.102 0.000 2.265 399 E HA 0.033 4.425 4.350 0.070 0.000 0.272 399 E C -1.350 175.143 176.600 -0.178 0.000 1.067 399 E CA -0.216 56.040 56.400 -0.239 0.000 0.900 399 E CB 0.318 29.731 29.700 -0.478 0.000 1.017 399 E HN 0.008 nan 8.360 nan 0.000 0.431 400 F N 4.068 123.869 119.950 -0.250 0.000 2.477 400 F HA 0.477 5.053 4.527 0.082 0.000 0.335 400 F C -0.951 174.810 175.800 -0.066 0.000 1.130 400 F CA -0.413 57.519 58.000 -0.114 0.000 0.948 400 F CB 1.741 40.670 39.000 -0.117 0.000 1.154 400 F HN 0.317 nan 8.300 nan 0.000 0.439 401 S N 5.758 121.274 115.700 -0.306 0.000 2.562 401 S HA 0.541 5.053 4.470 0.070 0.000 0.274 401 S C -1.223 173.280 174.600 -0.162 0.000 1.160 401 S CA -0.666 57.460 58.200 -0.124 0.000 0.933 401 S CB 0.825 64.035 63.200 0.017 0.000 1.100 401 S HN 1.013 nan 8.310 nan 0.000 0.468 402 V N 4.495 124.302 119.914 -0.179 0.000 2.775 402 V HA 0.526 4.688 4.120 0.070 0.000 0.299 402 V C 1.264 177.312 176.094 -0.076 0.000 1.062 402 V CA -0.221 61.990 62.300 -0.148 0.000 1.063 402 V CB 0.994 32.771 31.823 -0.076 0.000 0.994 402 V HN 0.899 nan 8.190 nan 0.000 0.483 403 L N 3.608 124.786 121.223 -0.075 0.000 2.013 403 L HA 0.159 4.541 4.340 0.070 0.000 0.204 403 L C 2.044 178.879 176.870 -0.058 0.000 1.081 403 L CA 2.685 57.471 54.840 -0.091 0.000 0.751 403 L CB -0.590 41.432 42.059 -0.062 0.000 0.901 403 L HN 0.997 nan 8.230 nan 0.000 0.440 404 T N -2.533 112.001 114.554 -0.033 0.000 3.238 404 T HA 0.077 4.470 4.350 0.070 0.000 0.242 404 T C 1.323 176.020 174.700 -0.005 0.000 0.980 404 T CA 0.849 62.940 62.100 -0.015 0.000 1.235 404 T CB 0.083 68.949 68.868 -0.003 0.000 1.069 404 T HN 0.482 nan 8.240 nan 0.000 0.407 405 T N -0.552 114.000 114.554 -0.003 0.000 2.955 405 T HA 0.348 4.740 4.350 0.070 0.000 0.251 405 T C 0.524 175.231 174.700 0.010 0.000 1.002 405 T CA -0.258 61.850 62.100 0.013 0.000 0.970 405 T CB 0.251 69.131 68.868 0.020 0.000 1.091 405 T HN 0.170 nan 8.240 nan 0.000 0.495 406 Q N 1.673 121.460 119.800 -0.020 0.000 2.306 406 Q HA 0.480 4.862 4.340 0.070 0.000 0.265 406 Q C -0.879 175.039 176.000 -0.136 0.000 1.022 406 Q CA -1.090 54.688 55.803 -0.041 0.000 0.853 406 Q CB 1.324 30.043 28.738 -0.031 0.000 1.327 406 Q HN 0.180 nan 8.270 nan 0.000 0.449 407 N N 0.910 119.463 118.700 -0.245 0.000 2.292 407 N HA -0.180 4.602 4.740 0.070 0.000 0.258 407 N C 0.048 175.435 175.510 -0.205 0.000 1.261 407 N CA 0.614 53.410 53.050 -0.424 0.000 0.845 407 N CB 0.353 38.559 38.487 -0.467 0.000 1.064 407 N HN 0.619 nan 8.380 nan 0.000 0.471 408 Y N 5.019 125.125 120.300 -0.325 0.000 2.181 408 Y HA -0.110 4.479 4.550 0.064 0.000 0.288 408 Y C 1.717 177.312 175.900 -0.509 0.000 1.146 408 Y CA 2.161 59.982 58.100 -0.465 0.000 1.164 408 Y CB -0.607 37.463 38.460 -0.649 0.000 0.982 408 Y HN 0.739 nan 8.280 nan 0.000 0.515 409 A N -0.051 122.463 122.820 -0.511 0.000 2.816 409 A HA -0.308 4.055 4.320 0.070 0.000 0.270 409 A C 0.881 178.099 177.584 -0.610 0.000 1.413 409 A CA 1.577 53.408 52.037 -0.343 0.000 0.866 409 A CB -2.211 16.690 19.000 -0.165 0.000 1.032 409 A HN 0.586 nan 8.150 nan 0.000 0.642 410 K N -0.909 118.694 120.400 -1.327 0.000 3.123 410 K HA 0.354 4.716 4.320 0.070 0.000 0.209 410 K C -0.912 174.762 176.600 -1.543 0.000 1.132 410 K CA -0.279 55.084 56.287 -1.541 0.000 0.992 410 K CB 0.321 31.794 32.500 -1.712 0.000 0.773 410 K HN 0.343 nan 8.250 nan 0.000 0.458 411 F N 1.690 121.304 119.950 -0.559 0.000 2.515 411 F HA 0.218 4.795 4.527 0.083 0.000 0.353 411 F C -0.060 175.532 175.800 -0.346 0.000 1.213 411 F CA -0.645 57.152 58.000 -0.339 0.000 1.194 411 F CB -0.208 38.789 39.000 -0.006 0.000 1.488 411 F HN 0.064 nan 8.300 nan 0.000 0.619 412 Y N 1.710 121.796 120.300 -0.357 0.000 2.334 412 Y HA 0.531 5.125 4.550 0.074 0.000 0.328 412 Y C -0.441 174.963 175.900 -0.827 0.000 1.130 412 Y CA -1.858 55.979 58.100 -0.438 0.000 1.163 412 Y CB 0.536 38.796 38.460 -0.334 0.000 1.207 412 Y HN 0.341 nan 8.280 nan 0.000 0.471 413 Y N -0.047 119.975 120.300 -0.464 0.000 2.553 413 Y HA 0.745 5.341 4.550 0.077 0.000 0.347 413 Y C -0.313 175.124 175.900 -0.773 0.000 1.019 413 Y CA -1.512 56.193 58.100 -0.659 0.000 1.032 413 Y CB 1.915 39.828 38.460 -0.912 0.000 1.284 413 Y HN 0.662 nan 8.280 nan 0.000 0.466 414 A N 1.969 124.487 122.820 -0.504 0.000 2.356 414 A HA 0.688 5.050 4.320 0.070 0.000 0.323 414 A C -1.071 176.280 177.584 -0.388 0.000 1.119 414 A CA -1.098 50.521 52.037 -0.696 0.000 0.790 414 A CB 1.042 19.121 19.000 -1.536 0.000 1.273 414 A HN 0.679 nan 8.150 nan 0.000 0.452 415 K N 2.332 122.539 120.400 -0.321 0.000 2.276 415 K HA 0.185 4.547 4.320 0.070 0.000 0.285 415 K C -0.520 175.937 176.600 -0.239 0.000 1.062 415 K CA -0.538 55.633 56.287 -0.193 0.000 0.918 415 K CB 0.616 33.017 32.500 -0.164 0.000 1.055 415 K HN 0.681 nan 8.250 nan 0.000 0.477 416 N N 2.350 120.908 118.700 -0.237 0.000 2.399 416 N HA -0.038 4.744 4.740 0.070 0.000 0.250 416 N C 1.020 176.413 175.510 -0.196 0.000 1.272 416 N CA -0.000 52.854 53.050 -0.326 0.000 0.928 416 N CB 0.775 38.971 38.487 -0.485 0.000 1.158 416 N HN 0.495 nan 8.380 nan 0.000 0.463 417 K N 0.905 121.205 120.400 -0.168 0.000 2.074 417 K HA -0.204 4.158 4.320 0.070 0.000 0.209 417 K C 0.879 177.448 176.600 -0.052 0.000 1.048 417 K CA 1.618 57.865 56.287 -0.066 0.000 0.926 417 K CB -0.049 32.438 32.500 -0.021 0.000 0.713 417 K HN 0.576 nan 8.250 nan 0.000 0.444 418 N N -0.789 117.876 118.700 -0.058 0.000 2.461 418 N HA 0.008 4.790 4.740 0.070 0.000 0.188 418 N C 0.899 176.386 175.510 -0.039 0.000 1.134 418 N CA 1.057 54.088 53.050 -0.031 0.000 0.878 418 N CB 0.458 38.939 38.487 -0.010 0.000 0.972 418 N HN 0.381 nan 8.380 nan 0.000 0.456 419 G N -0.873 107.890 108.800 -0.061 0.000 2.194 419 G HA2 -0.293 3.710 3.960 0.070 0.000 0.236 419 G HA3 -0.293 3.710 3.960 0.070 0.000 0.236 419 G C 0.199 175.062 174.900 -0.063 0.000 0.987 419 G CA 0.298 45.360 45.100 -0.063 0.000 0.635 419 G HN 0.816 nan 8.290 nan 0.000 0.520 420 S N -0.328 115.338 115.700 -0.056 0.000 2.634 420 S HA 0.768 5.280 4.470 0.070 0.000 0.261 420 S C 0.286 174.855 174.600 -0.052 0.000 1.271 420 S CA 0.535 58.711 58.200 -0.041 0.000 0.985 420 S CB 1.877 65.071 63.200 -0.009 0.000 0.968 420 S HN 0.816 nan 8.310 nan 0.000 0.568 421 S N 0.679 116.365 115.700 -0.024 0.000 2.566 421 S HA 0.566 5.079 4.470 0.070 0.000 0.298 421 S C -0.910 173.721 174.600 0.051 0.000 1.083 421 S CA -0.880 57.317 58.200 -0.005 0.000 0.978 421 S CB 1.518 64.706 63.200 -0.021 0.000 1.073 421 S HN 0.830 nan 8.310 nan 0.000 0.491 422 Q N 0.733 120.571 119.800 0.063 0.000 2.375 422 Q HA 0.676 5.059 4.340 0.070 0.000 0.271 422 Q C -1.311 174.749 176.000 0.099 0.000 1.074 422 Q CA -0.883 54.981 55.803 0.102 0.000 0.808 422 Q CB 1.116 29.913 28.738 0.097 0.000 1.327 422 Q HN 0.368 nan 8.270 nan 0.000 0.441 423 V N 3.059 123.005 119.914 0.053 0.000 2.617 423 V HA 0.167 4.330 4.120 0.070 0.000 0.304 423 V C 0.492 176.427 176.094 -0.265 0.000 1.040 423 V CA 0.245 62.402 62.300 -0.239 0.000 1.149 423 V CB 0.404 32.133 31.823 -0.156 0.000 0.914 423 V HN 0.646 nan 8.190 nan 0.000 0.487 424 V N 3.400 123.048 119.914 -0.443 0.000 3.102 424 V HA 0.747 4.909 4.120 0.070 0.000 0.312 424 V C -1.420 174.383 176.094 -0.485 0.000 1.135 424 V CA -1.033 61.083 62.300 -0.308 0.000 1.022 424 V CB 2.200 33.892 31.823 -0.217 0.000 1.056 424 V HN 0.570 nan 8.190 nan 0.000 0.436 425 Y N 0.510 120.887 120.300 0.128 0.000 2.485 425 Y HA 0.651 5.245 4.550 0.073 0.000 0.345 425 Y C 0.532 176.561 175.900 0.214 0.000 0.998 425 Y CA -0.597 57.622 58.100 0.199 0.000 1.059 425 Y CB 1.637 40.194 38.460 0.161 0.000 1.234 425 Y HN 1.086 nan 8.280 nan 0.000 0.461 426 C N 3.676 123.222 119.300 0.408 0.000 2.653 426 C HA 0.091 4.594 4.460 0.070 0.000 0.421 426 C C 1.352 176.637 174.990 0.493 0.000 1.334 426 C CA 0.032 59.242 59.018 0.321 0.000 1.885 426 C CB -1.128 26.818 27.740 0.344 0.000 2.645 426 C HN 0.900 nan 8.230 nan 0.000 0.601 427 F N 3.377 123.501 119.950 0.289 0.000 2.731 427 F HA 0.332 4.902 4.527 0.072 0.000 0.298 427 F C 0.637 176.665 175.800 0.381 0.000 1.106 427 F CA 0.118 58.343 58.000 0.376 0.000 1.329 427 F CB -0.008 39.235 39.000 0.405 0.000 1.100 427 F HN 0.683 nan 8.300 nan 0.000 0.592 428 N N -0.428 118.510 118.700 0.396 0.000 2.609 428 N HA 0.382 5.164 4.740 0.070 0.000 0.268 428 N C 0.588 176.115 175.510 0.028 0.000 1.106 428 N CA 0.131 53.298 53.050 0.194 0.000 0.823 428 N CB 1.495 40.099 38.487 0.195 0.000 1.263 428 N HN 0.004 nan 8.380 nan 0.000 0.533 429 A N 1.107 123.771 122.820 -0.261 0.000 1.986 429 A HA -0.199 4.164 4.320 0.070 0.000 0.220 429 A C 1.360 178.595 177.584 -0.582 0.000 1.171 429 A CA 1.395 52.930 52.037 -0.835 0.000 0.640 429 A CB -0.071 18.148 19.000 -1.302 0.000 0.811 429 A HN 0.569 nan 8.150 nan 0.000 0.451 430 D N -0.907 119.352 120.400 -0.235 0.000 2.350 430 D HA 0.203 4.885 4.640 0.070 0.000 0.213 430 D C 0.603 176.868 176.300 -0.058 0.000 1.031 430 D CA 0.207 54.158 54.000 -0.081 0.000 0.861 430 D CB 0.184 40.975 40.800 -0.014 0.000 0.926 430 D HN 0.392 nan 8.370 nan 0.000 0.520 431 L N 0.341 121.526 121.223 -0.065 0.000 2.376 431 L HA 0.335 4.717 4.340 0.070 0.000 0.267 431 L C 0.656 177.452 176.870 -0.123 0.000 1.035 431 L CA -0.917 53.886 54.840 -0.063 0.000 0.800 431 L CB 1.114 43.179 42.059 0.010 0.000 1.290 431 L HN -0.430 nan 8.230 nan 0.000 0.462 432 K N 0.537 120.785 120.400 -0.253 0.000 2.298 432 K HA 0.186 4.549 4.320 0.070 0.000 0.280 432 K C -0.015 176.458 176.600 -0.210 0.000 1.032 432 K CA -0.329 55.732 56.287 -0.377 0.000 0.958 432 K CB 1.029 32.962 32.500 -0.944 0.000 0.978 432 K HN 0.656 nan 8.250 nan 0.000 0.472 433 S N 3.222 118.838 115.700 -0.140 0.000 2.580 433 S HA 0.167 4.680 4.470 0.070 0.000 0.266 433 S C -2.180 172.448 174.600 0.046 0.000 1.354 433 S CA -1.310 56.775 58.200 -0.192 0.000 1.008 433 S CB -0.009 63.082 63.200 -0.182 0.000 0.898 433 S HN 0.366 nan 8.310 nan 0.000 0.555 434 P HA 0.256 nan 4.420 nan 0.000 0.269 434 P C -2.609 174.830 177.300 0.232 0.000 1.215 434 P CA -1.350 61.857 63.100 0.177 0.000 0.780 434 P CB -1.131 30.538 31.700 -0.051 0.000 0.898 435 P HA -0.048 nan 4.420 nan 0.000 0.263 435 P C -0.297 177.147 177.300 0.240 0.000 1.175 435 P CA 0.791 64.040 63.100 0.249 0.000 0.761 435 P CB 0.067 31.888 31.700 0.202 0.000 0.794 436 D N 0.942 121.466 120.400 0.207 0.000 2.455 436 D HA 0.096 4.778 4.640 0.070 0.000 0.241 436 D C 0.334 176.744 176.300 0.183 0.000 1.138 436 D CA 0.743 54.869 54.000 0.211 0.000 0.877 436 D CB 0.207 41.090 40.800 0.139 0.000 1.187 436 D HN 0.056 nan 8.370 nan 0.000 0.451 437 S N 1.310 117.151 115.700 0.236 0.000 2.640 437 S HA 0.089 4.601 4.470 0.070 0.000 0.320 437 S C 0.881 175.597 174.600 0.193 0.000 1.097 437 S CA -0.752 57.538 58.200 0.149 0.000 1.092 437 S CB 1.073 64.316 63.200 0.072 0.000 0.988 437 S HN 0.436 nan 8.310 nan 0.000 0.470 438 E N 2.762 123.033 120.200 0.118 0.000 2.110 438 E HA -0.168 4.224 4.350 0.070 0.000 0.193 438 E C 0.438 177.177 176.600 0.231 0.000 0.988 438 E CA 1.590 58.108 56.400 0.198 0.000 0.804 438 E CB 0.103 29.819 29.700 0.027 0.000 0.745 438 E HN 0.834 nan 8.360 nan 0.000 0.458 439 D N -1.175 119.278 120.400 0.089 0.000 2.460 439 D HA 0.117 4.799 4.640 0.070 0.000 0.229 439 D C 0.678 176.961 176.300 -0.028 0.000 1.170 439 D CA 0.345 54.364 54.000 0.031 0.000 0.827 439 D CB 0.079 40.871 40.800 -0.013 0.000 0.973 439 D HN 0.210 nan 8.370 nan 0.000 0.496 440 G N -0.044 108.764 108.800 0.013 0.000 2.323 440 G HA2 -0.040 3.962 3.960 0.070 0.000 0.292 440 G HA3 -0.040 3.962 3.960 0.070 0.000 0.292 440 G C 1.167 175.880 174.900 -0.312 0.000 1.040 440 G CA 0.367 45.454 45.100 -0.022 0.000 0.942 440 G HN 1.389 nan 8.290 nan 0.000 0.506 441 G N -1.131 107.282 108.800 -0.645 0.000 2.179 441 G HA2 -0.323 3.679 3.960 0.070 0.000 0.260 441 G HA3 -0.323 3.679 3.960 0.070 0.000 0.260 441 G C 1.204 175.779 174.900 -0.541 0.000 0.977 441 G CA 1.314 45.721 45.100 -1.155 0.000 0.641 441 G HN 0.919 nan 8.290 nan 0.000 0.533 442 K N 0.184 120.400 120.400 -0.308 0.000 2.148 442 K HA 0.072 4.434 4.320 0.070 0.000 0.204 442 K C 1.738 178.245 176.600 -0.156 0.000 1.050 442 K CA 1.543 57.716 56.287 -0.189 0.000 0.942 442 K CB -0.086 32.341 32.500 -0.121 0.000 0.724 442 K HN 0.694 nan 8.250 nan 0.000 0.446 446 P HA 0.029 nan 4.420 nan 0.000 0.218 446 P C 0.971 178.302 177.300 0.051 0.000 1.149 446 P CA 1.021 64.152 63.100 0.051 0.000 0.817 446 P CB -0.061 31.657 31.700 0.029 0.000 0.785 447 D N -1.089 119.353 120.400 0.070 0.000 2.144 447 D HA -0.156 4.526 4.640 0.070 0.000 0.199 447 D C 1.718 178.057 176.300 0.064 0.000 0.984 447 D CA 0.931 54.959 54.000 0.047 0.000 0.834 447 D CB -0.666 40.164 40.800 0.050 0.000 0.955 447 D HN 0.161 nan 8.370 nan 0.000 0.465 448 F N 1.586 121.532 119.950 -0.007 0.000 2.149 448 F HA -0.125 4.445 4.527 0.071 0.000 0.294 448 F C 2.365 178.163 175.800 -0.003 0.000 1.095 448 F CA 1.270 59.272 58.000 0.003 0.000 1.276 448 F CB -0.530 38.492 39.000 0.037 0.000 1.023 448 F HN -0.182 nan 8.300 nan 0.000 0.480 449 T N -0.527 114.012 114.554 -0.025 0.000 2.746 449 T HA -0.192 4.200 4.350 0.070 0.000 0.267 449 T C 1.889 176.493 174.700 -0.160 0.000 1.039 449 T CA 2.115 64.141 62.100 -0.125 0.000 1.142 449 T CB -0.890 67.985 68.868 0.012 0.000 0.866 449 T HN 0.500 nan 8.240 nan 0.000 0.444 450 T N -0.983 113.509 114.554 -0.103 0.000 3.118 450 T HA 0.310 4.703 4.350 0.070 0.000 0.260 450 T C 1.840 176.462 174.700 -0.129 0.000 1.139 450 T CA 0.859 62.904 62.100 -0.093 0.000 1.085 450 T CB -0.363 68.472 68.868 -0.053 0.000 0.934 450 T HN 0.566 nan 8.240 nan 0.000 0.518 451 G N 1.209 109.892 108.800 -0.195 0.000 2.159 451 G HA2 -0.290 3.712 3.960 0.070 0.000 0.256 451 G HA3 -0.290 3.712 3.960 0.070 0.000 0.256 451 G C 0.589 175.395 174.900 -0.157 0.000 0.977 451 G CA 0.409 45.385 45.100 -0.207 0.000 0.652 451 G HN 0.569 nan 8.290 nan 0.000 0.531 452 E N -0.926 119.196 120.200 -0.129 0.000 2.106 452 E HA 0.170 4.562 4.350 0.070 0.000 0.192 452 E C 0.660 177.132 176.600 -0.213 0.000 0.984 452 E CA 1.339 57.662 56.400 -0.128 0.000 0.806 452 E CB 0.211 29.865 29.700 -0.077 0.000 0.750 452 E HN 0.430 nan 8.360 nan 0.000 0.458 453 V N 1.665 121.447 119.914 -0.220 0.000 2.462 453 V HA 0.300 4.462 4.120 0.070 0.000 0.288 453 V C -0.617 175.396 176.094 -0.135 0.000 1.020 453 V CA -0.749 61.331 62.300 -0.366 0.000 0.857 453 V CB 1.523 32.999 31.823 -0.579 0.000 1.013 453 V HN 0.021 nan 8.190 nan 0.000 0.431 454 K N 3.501 123.792 120.400 -0.181 0.000 2.482 454 K HA 0.774 5.136 4.320 0.070 0.000 0.257 454 K C -1.870 174.714 176.600 -0.027 0.000 0.969 454 K CA -0.962 55.405 56.287 0.134 0.000 0.842 454 K CB 3.040 35.643 32.500 0.172 0.000 1.359 454 K HN 0.459 nan 8.250 nan 0.000 0.441 455 Y N -0.229 120.246 120.300 0.292 0.000 2.485 455 Y HA 0.310 4.902 4.550 0.071 0.000 0.345 455 Y C 0.074 176.117 175.900 0.239 0.000 0.998 455 Y CA -0.830 57.438 58.100 0.279 0.000 1.059 455 Y CB 2.321 40.908 38.460 0.212 0.000 1.234 455 Y HN 0.391 nan 8.280 nan 0.000 0.461 456 T N 2.034 116.750 114.554 0.270 0.000 2.771 456 T HA 0.099 4.491 4.350 0.070 0.000 0.291 456 T C -0.665 174.156 174.700 0.202 0.000 0.954 456 T CA -0.498 61.646 62.100 0.073 0.000 1.045 456 T CB -0.102 68.650 68.868 -0.194 0.000 0.917 456 T HN 0.606 nan 8.240 nan 0.000 0.484 457 H N 4.631 123.732 119.070 0.052 0.000 2.668 457 H HA 0.555 5.153 4.556 0.070 0.000 0.303 457 H C -0.288 174.950 175.328 -0.149 0.000 1.074 457 H CA -0.841 55.124 56.048 -0.138 0.000 1.406 457 H CB 0.392 30.137 29.762 -0.028 0.000 1.442 457 H HN 0.643 nan 8.280 nan 0.000 0.482 458 I N 1.861 122.326 120.570 -0.174 0.000 3.108 458 I HA 0.701 4.913 4.170 0.070 0.000 0.312 458 I C -0.652 175.413 176.117 -0.086 0.000 1.095 458 I CA -1.374 59.821 61.300 -0.175 0.000 1.000 458 I CB 1.909 39.876 38.000 -0.056 0.000 1.229 458 I HN 0.584 nan 8.210 nan 0.000 0.454 459 A N 1.727 124.542 122.820 -0.008 0.000 2.425 459 A HA 0.522 4.884 4.320 0.070 0.000 0.249 459 A C 0.739 178.356 177.584 0.055 0.000 1.084 459 A CA 0.060 52.212 52.037 0.192 0.000 0.781 459 A CB -0.040 19.108 19.000 0.246 0.000 1.019 459 A HN 1.105 nan 8.150 nan 0.000 0.490 460 G N 2.399 111.235 108.800 0.059 0.000 3.102 460 G HA2 0.433 4.435 3.960 0.070 0.000 0.264 460 G HA3 0.433 4.435 3.960 0.070 0.000 0.264 460 G C 0.270 175.094 174.900 -0.127 0.000 0.788 460 G CA -0.330 44.717 45.100 -0.089 0.000 2.029 460 G HN 0.720 nan 8.290 nan 0.000 0.608 461 R N 0.388 120.815 120.500 -0.121 0.000 2.795 461 R HA 0.423 4.805 4.340 0.070 0.000 0.275 461 R C -0.650 175.606 176.300 -0.074 0.000 0.981 461 R CA -0.995 55.054 56.100 -0.084 0.000 0.917 461 R CB 1.502 31.763 30.300 -0.065 0.000 1.202 461 R HN 0.191 nan 8.270 nan 0.000 0.469 462 D N 1.375 121.758 120.400 -0.028 0.000 2.718 462 D HA -0.145 4.537 4.640 0.070 0.000 0.242 462 D C -0.176 176.116 176.300 -0.014 0.000 1.123 462 D CA 0.572 54.557 54.000 -0.024 0.000 0.690 462 D CB -0.522 40.236 40.800 -0.070 0.000 1.059 462 D HN 0.603 nan 8.370 nan 0.000 0.429 463 L N -0.540 120.742 121.223 0.098 0.000 2.513 463 L HA 0.149 4.531 4.340 0.070 0.000 0.222 463 L C 2.113 179.197 176.870 0.357 0.000 1.096 463 L CA -0.128 54.829 54.840 0.195 0.000 0.857 463 L CB -0.236 41.895 42.059 0.121 0.000 1.026 463 L HN 0.210 nan 8.230 nan 0.000 0.469 464 F N 2.407 122.398 119.950 0.070 0.000 2.161 464 F HA -0.296 4.274 4.527 0.072 0.000 0.300 464 F C 2.558 178.234 175.800 -0.207 0.000 1.089 464 F CA 1.904 59.756 58.000 -0.246 0.000 1.282 464 F CB 0.017 38.887 39.000 -0.217 0.000 1.010 464 F HN 0.052 nan 8.300 nan 0.000 0.485 465 K N -0.959 119.384 120.400 -0.096 0.000 2.281 465 K HA -0.235 4.127 4.320 0.070 0.000 0.203 465 K C 1.247 177.695 176.600 -0.253 0.000 1.046 465 K CA 1.850 58.001 56.287 -0.227 0.000 0.938 465 K CB -0.946 31.318 32.500 -0.392 0.000 0.737 465 K HN 0.360 nan 8.250 nan 0.000 0.458 466 Y N 2.656 123.041 120.300 0.140 0.000 2.511 466 Y HA 0.025 4.617 4.550 0.069 0.000 0.279 466 Y C 1.066 177.125 175.900 0.265 0.000 1.157 466 Y CA 0.361 58.646 58.100 0.307 0.000 1.300 466 Y CB -0.334 38.418 38.460 0.487 0.000 1.052 466 Y HN 0.127 nan 8.280 nan 0.000 0.529 467 T N -3.139 111.464 114.554 0.083 0.000 2.904 467 T HA 0.326 4.718 4.350 0.070 0.000 0.290 467 T C 1.065 175.703 174.700 -0.105 0.000 1.018 467 T CA -0.490 61.541 62.100 -0.117 0.000 1.075 467 T CB 2.019 70.558 68.868 -0.548 0.000 0.986 467 T HN -0.059 nan 8.240 nan 0.000 0.523 468 V N 0.913 120.784 119.914 -0.071 0.000 2.788 468 V HA 0.341 4.503 4.120 0.070 0.000 0.241 468 V C 1.292 177.339 176.094 -0.078 0.000 1.083 468 V CA 0.788 63.062 62.300 -0.043 0.000 1.103 468 V CB -0.214 31.610 31.823 0.003 0.000 0.800 468 V HN 0.979 nan 8.190 nan 0.000 0.476 469 K N 1.684 122.026 120.400 -0.098 0.000 2.920 469 K HA 0.282 4.644 4.320 0.070 0.000 0.175 469 K C -2.893 173.634 176.600 -0.122 0.000 1.099 469 K CA -1.842 54.390 56.287 -0.092 0.000 0.939 469 K CB 1.586 34.053 32.500 -0.055 0.000 1.148 469 K HN 0.198 nan 8.250 nan 0.000 0.613 470 P HA 0.035 nan 4.420 nan 0.000 0.271 470 P C -0.083 177.200 177.300 -0.028 0.000 1.216 470 P CA -0.085 62.893 63.100 -0.203 0.000 0.776 470 P CB 1.318 32.659 31.700 -0.598 0.000 0.881 471 R N 1.860 122.394 120.500 0.058 0.000 2.119 471 R HA -0.005 4.377 4.340 0.070 0.000 0.222 471 R C 0.418 176.830 176.300 0.186 0.000 1.088 471 R CA 0.798 56.928 56.100 0.050 0.000 0.984 471 R CB 0.102 30.359 30.300 -0.071 0.000 0.884 471 R HN 0.533 nan 8.270 nan 0.000 0.447 472 D N -0.764 119.847 120.400 0.353 0.000 2.329 472 D HA 0.000 4.683 4.640 0.070 0.000 0.246 472 D C 0.729 177.243 176.300 0.357 0.000 1.111 472 D CA 0.488 54.732 54.000 0.406 0.000 0.941 472 D CB 1.911 43.066 40.800 0.590 0.000 1.169 472 D HN 0.245 nan 8.370 nan 0.000 0.441 473 T N -2.750 111.913 114.554 0.182 0.000 2.985 473 T HA 0.078 4.470 4.350 0.070 0.000 0.254 473 T C 0.236 174.803 174.700 -0.222 0.000 1.021 473 T CA -0.324 61.803 62.100 0.045 0.000 0.957 473 T CB 0.299 69.185 68.868 0.029 0.000 1.047 473 T HN 0.234 nan 8.240 nan 0.000 0.511 474 D N 1.741 122.019 120.400 -0.203 0.000 2.408 474 D HA 0.443 5.125 4.640 0.070 0.000 0.243 474 D C -1.938 174.147 176.300 -0.357 0.000 1.075 474 D CA -2.453 51.375 54.000 -0.286 0.000 0.832 474 D CB 2.289 43.008 40.800 -0.135 0.000 1.162 474 D HN -0.171 nan 8.370 nan 0.000 0.515 475 P HA -0.091 nan 4.420 nan 0.000 0.217 475 P C 0.511 177.810 177.300 -0.002 0.000 1.150 475 P CA 0.796 63.714 63.100 -0.303 0.000 0.832 475 P CB 0.298 31.826 31.700 -0.287 0.000 0.787 476 D N -1.275 119.079 120.400 -0.076 0.000 2.117 476 D HA -0.092 4.590 4.640 0.070 0.000 0.198 476 D C 1.813 178.049 176.300 -0.107 0.000 0.982 476 D CA 1.389 55.351 54.000 -0.064 0.000 0.828 476 D CB -1.005 39.749 40.800 -0.077 0.000 0.967 476 D HN 0.153 nan 8.370 nan 0.000 0.464 477 T N 0.848 115.317 114.554 -0.141 0.000 2.746 477 T HA -0.156 4.236 4.350 0.070 0.000 0.267 477 T C 1.722 176.150 174.700 -0.453 0.000 1.039 477 T CA 0.644 62.564 62.100 -0.299 0.000 1.142 477 T CB -0.491 68.236 68.868 -0.236 0.000 0.866 477 T HN 0.124 nan 8.240 nan 0.000 0.444 478 F N 1.862 121.670 119.950 -0.236 0.000 2.126 478 F HA -0.088 4.480 4.527 0.068 0.000 0.299 478 F C 1.948 177.702 175.800 -0.077 0.000 1.096 478 F CA 0.839 58.807 58.000 -0.052 0.000 1.255 478 F CB -0.556 38.650 39.000 0.343 0.000 0.997 478 F HN 0.037 nan 8.300 nan 0.000 0.479 479 L N 0.986 122.147 121.223 -0.103 0.000 2.046 479 L HA -0.162 4.220 4.340 0.070 0.000 0.208 479 L C 2.271 178.983 176.870 -0.263 0.000 1.077 479 L CA 1.818 56.549 54.840 -0.181 0.000 0.747 479 L CB -0.952 41.085 42.059 -0.038 0.000 0.896 479 L HN 0.085 nan 8.230 nan 0.000 0.432 480 K N -1.301 118.933 120.400 -0.276 0.000 2.057 480 K HA -0.199 4.163 4.320 0.070 0.000 0.207 480 K C 2.016 178.447 176.600 -0.281 0.000 1.049 480 K CA 1.941 58.072 56.287 -0.260 0.000 0.931 480 K CB -0.457 31.886 32.500 -0.261 0.000 0.714 480 K HN 0.572 nan 8.250 nan 0.000 0.440 481 H N 0.394 119.188 119.070 -0.461 0.000 2.319 481 H HA -0.113 4.488 4.556 0.075 0.000 0.299 481 H C 2.166 177.117 175.328 -0.629 0.000 1.092 481 H CA 0.954 56.546 56.048 -0.760 0.000 1.302 481 H CB 0.094 29.001 29.762 -1.425 0.000 1.373 481 H HN 0.059 nan 8.280 nan 0.000 0.497 482 I N 1.349 121.653 120.570 -0.442 0.000 2.179 482 I HA -0.228 3.984 4.170 0.070 0.000 0.242 482 I C 2.051 178.125 176.117 -0.071 0.000 1.088 482 I CA 1.454 62.621 61.300 -0.220 0.000 1.357 482 I CB -0.768 37.105 38.000 -0.212 0.000 1.051 482 I HN 0.255 nan 8.210 nan 0.000 0.409 483 K N 0.725 121.067 120.400 -0.097 0.000 2.147 483 K HA -0.163 4.199 4.320 0.070 0.000 0.205 483 K C 2.074 178.679 176.600 0.009 0.000 1.049 483 K CA 1.184 57.450 56.287 -0.036 0.000 0.936 483 K CB -0.035 32.424 32.500 -0.069 0.000 0.722 483 K HN 0.308 nan 8.250 nan 0.000 0.446 484 K N 0.320 120.710 120.400 -0.017 0.000 2.167 484 K HA -0.031 4.331 4.320 0.070 0.000 0.203 484 K C 2.001 178.719 176.600 0.197 0.000 1.052 484 K CA 0.610 56.953 56.287 0.093 0.000 0.956 484 K CB 0.104 32.531 32.500 -0.123 0.000 0.735 484 K HN -0.098 nan 8.250 nan 0.000 0.451 485 V N 2.041 122.019 119.914 0.105 0.000 2.255 485 V HA -0.280 3.882 4.120 0.070 0.000 0.247 485 V C 2.197 178.337 176.094 0.076 0.000 1.051 485 V CA 1.521 63.888 62.300 0.111 0.000 1.018 485 V CB -0.391 31.495 31.823 0.104 0.000 0.641 485 V HN 0.270 nan 8.190 nan 0.000 0.445 486 I N 0.154 120.767 120.570 0.073 0.000 2.208 486 I HA -0.262 3.950 4.170 0.070 0.000 0.245 486 I C 2.588 178.766 176.117 0.101 0.000 1.097 486 I CA 1.973 63.330 61.300 0.095 0.000 1.363 486 I CB -1.257 36.822 38.000 0.132 0.000 1.051 486 I HN 0.562 nan 8.210 nan 0.000 0.413 487 E N 1.022 121.284 120.200 0.104 0.000 2.085 487 E HA -0.248 4.145 4.350 0.070 0.000 0.194 487 E C 1.746 178.383 176.600 0.061 0.000 0.994 487 E CA 1.339 57.793 56.400 0.090 0.000 0.801 487 E CB 0.176 29.956 29.700 0.133 0.000 0.743 487 E HN 0.235 nan 8.360 nan 0.000 0.453 488 K N 0.039 120.483 120.400 0.073 0.000 2.367 488 K HA 0.147 4.509 4.320 0.070 0.000 0.194 488 K C 0.742 177.398 176.600 0.093 0.000 1.027 488 K CA 0.457 56.755 56.287 0.019 0.000 1.075 488 K CB 0.874 33.332 32.500 -0.071 0.000 0.845 488 K HN 0.155 nan 8.250 nan 0.000 0.529 489 G N -0.300 108.558 108.800 0.096 0.000 2.509 489 G HA2 0.038 4.040 3.960 0.070 0.000 0.269 489 G HA3 0.038 4.040 3.960 0.070 0.000 0.269 489 G C -1.052 173.962 174.900 0.190 0.000 1.416 489 G CA -0.393 44.778 45.100 0.119 0.000 1.052 489 G HN 0.131 nan 8.290 nan 0.000 0.542 490 Y N 0.318 120.689 120.300 0.118 0.000 2.436 490 Y HA 0.431 5.028 4.550 0.078 0.000 0.343 490 Y C 1.605 177.642 175.900 0.228 0.000 1.008 490 Y CA -0.029 58.172 58.100 0.168 0.000 1.241 490 Y CB 0.816 39.386 38.460 0.184 0.000 1.153 490 Y HN 0.408 nan 8.280 nan 0.000 0.521 491 R N 2.445 122.775 120.500 -0.283 0.000 2.342 491 R HA 0.225 4.607 4.340 0.070 0.000 0.204 491 R C -0.599 175.521 176.300 -0.300 0.000 0.882 491 R CA 0.125 56.131 56.100 -0.158 0.000 1.041 491 R CB 0.786 31.063 30.300 -0.039 0.000 1.188 491 R HN 0.518 nan 8.270 nan 0.000 0.598 492 E N 1.166 121.030 120.200 -0.560 0.000 2.304 492 E HA 0.214 4.606 4.350 0.070 0.000 0.277 492 E C -1.329 175.076 176.600 -0.325 0.000 0.898 492 E CA -0.541 55.671 56.400 -0.313 0.000 0.764 492 E CB 2.559 32.176 29.700 -0.139 0.000 1.216 492 E HN -0.039 nan 8.360 nan 0.000 0.419 493 K N -0.003 120.374 120.400 -0.040 0.000 2.550 493 K HA 0.115 4.478 4.320 0.070 0.000 0.280 493 K C 1.090 177.736 176.600 0.076 0.000 0.987 493 K CA 1.503 57.871 56.287 0.135 0.000 1.048 493 K CB 0.131 32.720 32.500 0.149 0.000 0.879 493 K HN 0.855 nan 8.250 nan 0.000 0.491 494 G N 1.696 110.575 108.800 0.131 0.000 2.184 494 G HA2 -0.358 3.644 3.960 0.070 0.000 0.264 494 G HA3 -0.358 3.644 3.960 0.070 0.000 0.264 494 G C 0.112 175.050 174.900 0.063 0.000 0.975 494 G CA 0.700 45.851 45.100 0.085 0.000 0.642 494 G HN 0.756 nan 8.290 nan 0.000 0.536 495 Q N 0.258 120.083 119.800 0.041 0.000 2.432 495 Q HA 0.588 4.970 4.340 0.070 0.000 0.264 495 Q C 0.575 176.609 176.000 0.056 0.000 1.035 495 Q CA 0.017 55.829 55.803 0.015 0.000 0.908 495 Q CB 0.715 29.422 28.738 -0.051 0.000 1.280 495 Q HN 1.378 nan 8.270 nan 0.000 0.455 496 A N 3.946 126.782 122.820 0.027 0.000 2.522 496 A HA 0.227 4.589 4.320 0.070 0.000 0.256 496 A C -0.158 177.447 177.584 0.034 0.000 1.086 496 A CA -0.347 51.703 52.037 0.021 0.000 0.763 496 A CB -0.208 18.787 19.000 -0.009 0.000 1.024 496 A HN 0.611 nan 8.150 nan 0.000 0.502 497 I N 3.388 123.990 120.570 0.052 0.000 2.297 497 I HA 0.158 4.370 4.170 0.070 0.000 0.291 497 I C 0.874 176.989 176.117 -0.003 0.000 1.033 497 I CA 0.174 61.515 61.300 0.070 0.000 1.253 497 I CB 0.502 38.569 38.000 0.113 0.000 1.396 497 I HN 0.846 nan 8.210 nan 0.000 0.476 498 E N 4.321 124.454 120.200 -0.113 0.000 2.318 498 E HA -0.023 4.369 4.350 0.070 0.000 0.193 498 E C -0.444 176.016 176.600 -0.234 0.000 0.998 498 E CA 0.447 56.713 56.400 -0.224 0.000 0.859 498 E CB 0.187 29.663 29.700 -0.373 0.000 0.812 498 E HN 0.450 nan 8.360 nan 0.000 0.492 499 Y N 1.849 122.146 120.300 -0.005 0.000 2.465 499 Y HA 0.057 4.667 4.550 0.101 0.000 0.331 499 Y C 0.724 176.619 175.900 -0.007 0.000 1.102 499 Y CA -0.374 57.720 58.100 -0.010 0.000 1.358 499 Y CB 0.660 39.112 38.460 -0.014 0.000 1.213 499 Y HN -0.238 nan 8.280 nan 0.000 0.525 500 S N 2.517 118.290 115.700 0.122 0.000 2.544 500 S HA 0.267 4.779 4.470 0.070 0.000 0.290 500 S C 1.275 175.912 174.600 0.062 0.000 1.276 500 S CA 0.650 58.889 58.200 0.064 0.000 1.075 500 S CB 0.080 63.307 63.200 0.045 0.000 0.849 500 S HN 1.133 nan 8.310 nan 0.000 0.494 501 G N 2.071 110.897 108.800 0.043 0.000 2.245 501 G HA2 -0.251 3.751 3.960 0.070 0.000 0.264 501 G HA3 -0.251 3.751 3.960 0.070 0.000 0.264 501 G C -0.035 174.884 174.900 0.032 0.000 0.985 501 G CA -0.006 45.113 45.100 0.032 0.000 0.625 501 G HN 0.556 nan 8.290 nan 0.000 0.536 502 L N 2.154 123.409 121.223 0.052 0.000 2.371 502 L HA 0.609 4.991 4.340 0.070 0.000 0.272 502 L C 1.455 178.344 176.870 0.032 0.000 1.124 502 L CA 0.728 55.592 54.840 0.040 0.000 0.816 502 L CB 1.323 43.426 42.059 0.072 0.000 1.129 502 L HN 0.435 nan 8.230 nan 0.000 0.448 503 T N -1.371 113.183 114.554 0.000 0.000 2.862 503 T HA 0.286 4.679 4.350 0.070 0.000 0.276 503 T C 0.926 175.606 174.700 -0.032 0.000 0.974 503 T CA -0.627 61.468 62.100 -0.008 0.000 0.966 503 T CB 0.750 69.603 68.868 -0.025 0.000 1.072 503 T HN 0.637 nan 8.240 nan 0.000 0.538 504 E N 0.176 120.356 120.200 -0.033 0.000 2.077 504 E HA -0.126 4.266 4.350 0.070 0.000 0.193 504 E C 2.176 178.553 176.600 -0.372 0.000 0.989 504 E CA 1.633 57.958 56.400 -0.124 0.000 0.800 504 E CB -0.376 29.317 29.700 -0.012 0.000 0.746 504 E HN 0.719 nan 8.360 nan 0.000 0.452 505 T N 1.034 115.448 114.554 -0.233 0.000 2.788 505 T HA -0.170 4.222 4.350 0.070 0.000 0.268 505 T C 1.821 176.280 174.700 -0.402 0.000 1.044 505 T CA 1.130 63.064 62.100 -0.278 0.000 1.139 505 T CB -0.119 68.700 68.868 -0.080 0.000 0.867 505 T HN 0.190 nan 8.240 nan 0.000 0.454 506 Q N 0.103 119.752 119.800 -0.252 0.000 2.084 506 Q HA -0.030 4.352 4.340 0.070 0.000 0.202 506 Q C 2.315 178.198 176.000 -0.194 0.000 0.978 506 Q CA 1.042 56.720 55.803 -0.209 0.000 0.844 506 Q CB -0.311 28.360 28.738 -0.111 0.000 0.898 506 Q HN 0.307 nan 8.270 nan 0.000 0.426 507 L N 0.864 121.997 121.223 -0.149 0.000 2.083 507 L HA -0.169 4.213 4.340 0.070 0.000 0.209 507 L C 2.347 179.161 176.870 -0.094 0.000 1.083 507 L CA 1.680 56.480 54.840 -0.067 0.000 0.752 507 L CB -0.346 41.771 42.059 0.098 0.000 0.899 507 L HN 0.047 nan 8.230 nan 0.000 0.433 508 R N -0.689 119.640 120.500 -0.286 0.000 2.083 508 R HA -0.195 4.187 4.340 0.070 0.000 0.237 508 R C 2.195 178.422 176.300 -0.122 0.000 1.137 508 R CA 1.600 57.593 56.100 -0.178 0.000 0.951 508 R CB -0.438 29.580 30.300 -0.470 0.000 0.851 508 R HN 0.503 nan 8.270 nan 0.000 0.434 509 A N 0.543 123.103 122.820 -0.433 0.000 1.902 509 A HA -0.119 4.243 4.320 0.070 0.000 0.217 509 A C 2.359 179.970 177.584 0.045 0.000 1.181 509 A CA 1.744 53.637 52.037 -0.240 0.000 0.623 509 A CB -0.871 17.884 19.000 -0.410 0.000 0.818 509 A HN 0.551 nan 8.150 nan 0.000 0.443 510 A N -0.857 121.922 122.820 -0.067 0.000 1.908 510 A HA -0.105 4.257 4.320 0.070 0.000 0.218 510 A C 2.303 179.805 177.584 -0.137 0.000 1.181 510 A CA 2.371 54.350 52.037 -0.097 0.000 0.627 510 A CB -1.320 17.598 19.000 -0.137 0.000 0.818 510 A HN 0.460 nan 8.150 nan 0.000 0.445 511 T N -0.513 113.951 114.554 -0.150 0.000 2.708 511 T HA -0.185 4.208 4.350 0.070 0.000 0.266 511 T C 2.089 176.521 174.700 -0.447 0.000 1.037 511 T CA 1.742 63.659 62.100 -0.304 0.000 1.146 511 T CB -0.268 68.377 68.868 -0.372 0.000 0.865 511 T HN 0.565 nan 8.240 nan 0.000 0.435 512 Q N 0.815 120.446 119.800 -0.282 0.000 2.084 512 Q HA -0.043 4.340 4.340 0.070 0.000 0.202 512 Q C 2.118 177.889 176.000 -0.382 0.000 0.978 512 Q CA 1.246 56.930 55.803 -0.200 0.000 0.844 512 Q CB -0.725 28.170 28.738 0.261 0.000 0.898 512 Q HN 0.441 nan 8.270 nan 0.000 0.426 513 L N 0.005 121.050 121.223 -0.296 0.000 2.093 513 L HA 0.068 4.450 4.340 0.070 0.000 0.208 513 L C 2.040 178.801 176.870 -0.183 0.000 1.085 513 L CA 2.064 56.667 54.840 -0.395 0.000 0.755 513 L CB -1.012 40.687 42.059 -0.601 0.000 0.904 513 L HN 0.248 nan 8.230 nan 0.000 0.435 514 A N -0.363 122.353 122.820 -0.174 0.000 1.933 514 A HA -0.143 4.219 4.320 0.070 0.000 0.218 514 A C 2.152 179.761 177.584 0.042 0.000 1.175 514 A CA 1.701 53.676 52.037 -0.103 0.000 0.628 514 A CB -0.682 18.263 19.000 -0.092 0.000 0.814 514 A HN 0.418 nan 8.150 nan 0.000 0.444 515 I N -1.176 119.384 120.570 -0.017 0.000 2.179 515 I HA -0.209 4.003 4.170 0.070 0.000 0.242 515 I C 2.339 178.559 176.117 0.171 0.000 1.088 515 I CA 1.411 62.768 61.300 0.095 0.000 1.357 515 I CB -1.538 36.461 38.000 -0.001 0.000 1.051 515 I HN 0.370 nan 8.210 nan 0.000 0.409 516 Y N 0.044 120.382 120.300 0.064 0.000 2.274 516 Y HA -0.275 4.307 4.550 0.053 0.000 0.290 516 Y C 2.652 178.544 175.900 -0.014 0.000 1.145 516 Y CA 0.666 58.794 58.100 0.047 0.000 1.203 516 Y CB -1.613 36.902 38.460 0.092 0.000 0.984 516 Y HN 0.205 nan 8.280 nan 0.000 0.533 517 Y N -0.556 119.705 120.300 -0.064 0.000 2.151 517 Y HA -0.323 4.266 4.550 0.066 0.000 0.284 517 Y C 1.720 177.404 175.900 -0.360 0.000 1.166 517 Y CA 1.855 59.765 58.100 -0.317 0.000 1.163 517 Y CB -0.619 37.506 38.460 -0.558 0.000 0.974 517 Y HN 0.005 nan 8.280 nan 0.000 0.511 518 F N -1.136 118.902 119.950 0.146 0.000 2.374 518 F HA -0.015 4.561 4.527 0.082 0.000 0.291 518 F C 2.666 178.572 175.800 0.175 0.000 1.084 518 F CA 1.363 59.465 58.000 0.170 0.000 1.413 518 F CB -1.101 38.053 39.000 0.257 0.000 1.099 518 F HN 0.060 nan 8.300 nan 0.000 0.534 519 T N -3.592 111.113 114.554 0.252 0.000 2.942 519 T HA -0.043 4.349 4.350 0.070 0.000 0.265 519 T C 1.101 175.780 174.700 -0.034 0.000 1.062 519 T CA 1.416 63.538 62.100 0.036 0.000 1.139 519 T CB -0.119 68.642 68.868 -0.178 0.000 0.883 519 T HN 0.132 nan 8.240 nan 0.000 0.468 520 D N 0.169 120.573 120.400 0.006 0.000 2.527 520 D HA 0.239 4.921 4.640 0.070 0.000 0.224 520 D C -0.119 176.144 176.300 -0.061 0.000 1.217 520 D CA -0.011 53.975 54.000 -0.024 0.000 0.819 520 D CB 0.724 41.515 40.800 -0.015 0.000 1.061 520 D HN 0.251 nan 8.370 nan 0.000 0.515 521 S N 0.740 116.357 115.700 -0.137 0.000 3.614 521 S HA -0.199 4.313 4.470 0.070 0.000 0.360 521 S C 0.553 175.002 174.600 -0.252 0.000 1.023 521 S CA 0.424 58.470 58.200 -0.257 0.000 1.114 521 S CB -1.451 61.638 63.200 -0.186 0.000 0.907 521 S HN 0.560 nan 8.310 nan 0.000 0.470 522 A N 0.915 123.606 122.820 -0.215 0.000 2.445 522 A HA 0.446 4.809 4.320 0.070 0.000 0.242 522 A C 0.575 178.006 177.584 -0.256 0.000 1.075 522 A CA 0.106 51.957 52.037 -0.309 0.000 0.777 522 A CB 0.323 19.199 19.000 -0.207 0.000 1.013 522 A HN 0.367 nan 8.150 nan 0.000 0.493 523 E N 1.539 121.563 120.200 -0.293 0.000 2.191 523 E HA 0.316 4.708 4.350 0.070 0.000 0.278 523 E C -0.648 175.877 176.600 -0.125 0.000 0.972 523 E CA -0.394 55.917 56.400 -0.148 0.000 0.804 523 E CB 1.460 31.072 29.700 -0.147 0.000 1.110 523 E HN 0.566 nan 8.360 nan 0.000 0.394 524 L N 2.702 123.896 121.223 -0.048 0.000 2.648 524 L HA 0.223 4.605 4.340 0.070 0.000 0.238 524 L C 0.392 177.222 176.870 -0.068 0.000 1.316 524 L CA -0.018 54.773 54.840 -0.082 0.000 1.241 524 L CB -0.202 41.785 42.059 -0.120 0.000 1.499 524 L HN 0.245 nan 8.230 nan 0.000 0.411 525 D N 0.680 121.041 120.400 -0.066 0.000 2.696 525 D HA 0.066 4.748 4.640 0.070 0.000 0.251 525 D C 0.675 176.958 176.300 -0.028 0.000 1.188 525 D CA -0.435 53.538 54.000 -0.045 0.000 0.876 525 D CB 2.245 43.016 40.800 -0.047 0.000 1.334 525 D HN 0.011 nan 8.370 nan 0.000 0.540 526 K N 2.594 122.987 120.400 -0.012 0.000 2.044 526 K HA -0.180 4.183 4.320 0.070 0.000 0.210 526 K C 1.102 177.710 176.600 0.014 0.000 1.049 526 K CA 1.786 58.078 56.287 0.009 0.000 0.927 526 K CB 0.136 32.640 32.500 0.007 0.000 0.713 526 K HN 0.393 nan 8.250 nan 0.000 0.443 527 D N -0.057 120.344 120.400 0.002 0.000 2.178 527 D HA -0.101 4.581 4.640 0.070 0.000 0.202 527 D C 1.560 177.861 176.300 0.003 0.000 0.974 527 D CA 0.976 54.978 54.000 0.004 0.000 0.841 527 D CB 0.065 40.864 40.800 -0.002 0.000 0.953 527 D HN 0.298 nan 8.370 nan 0.000 0.478 528 K N 0.241 120.631 120.400 -0.016 0.000 2.217 528 K HA 0.047 4.409 4.320 0.070 0.000 0.202 528 K C 2.064 178.657 176.600 -0.012 0.000 1.051 528 K CA 0.294 56.560 56.287 -0.035 0.000 0.952 528 K CB 0.149 32.598 32.500 -0.085 0.000 0.736 528 K HN 0.180 nan 8.250 nan 0.000 0.453 529 L N 0.840 122.076 121.223 0.021 0.000 2.492 529 L HA -0.034 4.348 4.340 0.070 0.000 0.223 529 L C 1.936 178.914 176.870 0.181 0.000 1.132 529 L CA 0.421 55.339 54.840 0.129 0.000 0.850 529 L CB -0.183 41.958 42.059 0.137 0.000 0.966 529 L HN 0.077 nan 8.230 nan 0.000 0.454 530 K N 0.961 121.423 120.400 0.104 0.000 2.107 530 K HA -0.235 4.127 4.320 0.070 0.000 0.211 530 K C 0.834 177.485 176.600 0.085 0.000 1.049 530 K CA 2.066 58.403 56.287 0.083 0.000 0.927 530 K CB -0.190 32.339 32.500 0.048 0.000 0.714 530 K HN 0.473 nan 8.250 nan 0.000 0.452 531 D N -2.191 118.264 120.400 0.091 0.000 2.501 531 D HA -0.044 4.638 4.640 0.070 0.000 0.224 531 D C -0.577 175.756 176.300 0.054 0.000 1.202 531 D CA -0.407 53.623 54.000 0.050 0.000 0.829 531 D CB -0.388 40.425 40.800 0.022 0.000 1.023 531 D HN 0.079 nan 8.370 nan 0.000 0.499 532 Y N 2.723 123.027 120.300 0.006 0.000 2.594 532 Y HA 0.197 4.773 4.550 0.044 0.000 0.342 532 Y C 0.264 176.268 175.900 0.174 0.000 1.010 532 Y CA -0.709 57.398 58.100 0.012 0.000 1.270 532 Y CB -0.511 38.030 38.460 0.135 0.000 1.125 532 Y HN 0.122 nan 8.280 nan 0.000 0.513 533 H N 3.691 122.679 119.070 -0.137 0.000 2.594 533 H HA -0.232 4.359 4.556 0.059 0.000 0.316 533 H C 1.484 176.719 175.328 -0.155 0.000 1.107 533 H CA 1.147 57.112 56.048 -0.139 0.000 1.133 533 H CB -1.389 28.261 29.762 -0.187 0.000 1.459 533 H HN 1.087 nan 8.280 nan 0.000 0.411 534 G N -1.099 107.665 108.800 -0.060 0.000 2.205 534 G HA2 -0.376 3.627 3.960 0.070 0.000 0.261 534 G HA3 -0.376 3.627 3.960 0.070 0.000 0.261 534 G C 0.817 175.610 174.900 -0.178 0.000 0.980 534 G CA 0.444 45.445 45.100 -0.165 0.000 0.632 534 G HN 0.427 nan 8.290 nan 0.000 0.533 535 F N 1.830 121.873 119.950 0.155 0.000 2.699 535 F HA 0.222 4.740 4.527 -0.014 0.000 0.298 535 F C 2.647 178.516 175.800 0.115 0.000 1.154 535 F CA 1.161 59.265 58.000 0.173 0.000 1.457 535 F CB -0.342 38.827 39.000 0.281 0.000 1.106 535 F HN 0.245 nan 8.300 nan 0.000 0.585 536 G N -0.593 108.328 108.800 0.201 0.000 2.507 536 G HA2 -0.287 3.716 3.960 0.070 0.000 0.221 536 G HA3 -0.287 3.716 3.960 0.070 0.000 0.221 536 G C 0.685 175.632 174.900 0.079 0.000 1.119 536 G CA 0.939 46.110 45.100 0.119 0.000 0.751 536 G HN 0.301 nan 8.290 nan 0.000 0.574 540 D N 0.264 120.664 120.400 -0.001 0.000 2.104 540 D HA -0.090 4.592 4.640 0.070 0.000 0.194 540 D C 1.289 177.576 176.300 -0.023 0.000 0.994 540 D CA 2.115 56.109 54.000 -0.010 0.000 0.830 540 D CB -0.400 40.395 40.800 -0.008 0.000 0.959 540 D HN 0.557 nan 8.370 nan 0.000 0.452 541 S N 0.016 115.704 115.700 -0.020 0.000 2.374 541 S HA -0.161 4.351 4.470 0.070 0.000 0.227 541 S C 2.102 176.669 174.600 -0.054 0.000 1.037 541 S CA 1.664 59.847 58.200 -0.029 0.000 1.024 541 S CB -0.512 62.680 63.200 -0.014 0.000 0.861 541 S HN 0.336 nan 8.310 nan 0.000 0.456 542 T N 2.210 116.735 114.554 -0.049 0.000 2.812 542 T HA 0.044 4.436 4.350 0.070 0.000 0.264 542 T C 1.751 176.401 174.700 -0.082 0.000 1.042 542 T CA 0.847 62.906 62.100 -0.069 0.000 1.140 542 T CB -0.368 68.472 68.868 -0.047 0.000 0.870 542 T HN 0.193 nan 8.240 nan 0.000 0.445 543 L N 1.550 122.740 121.223 -0.054 0.000 2.131 543 L HA 0.139 4.521 4.340 0.070 0.000 0.210 543 L C 2.530 179.337 176.870 -0.104 0.000 1.092 543 L CA 1.530 56.330 54.840 -0.067 0.000 0.759 543 L CB -0.922 41.116 42.059 -0.035 0.000 0.903 543 L HN 0.213 nan 8.230 nan 0.000 0.435 544 A N -1.253 121.509 122.820 -0.097 0.000 1.933 544 A HA -0.128 4.235 4.320 0.070 0.000 0.218 544 A C 2.243 179.726 177.584 -0.169 0.000 1.175 544 A CA 1.852 53.824 52.037 -0.109 0.000 0.628 544 A CB -0.978 17.976 19.000 -0.077 0.000 0.814 544 A HN 0.288 nan 8.150 nan 0.000 0.444 545 V N -0.204 119.573 119.914 -0.228 0.000 2.427 545 V HA -0.208 3.954 4.120 0.070 0.000 0.248 545 V C 3.026 178.935 176.094 -0.309 0.000 1.051 545 V CA 1.693 63.757 62.300 -0.393 0.000 1.048 545 V CB -1.137 30.356 31.823 -0.551 0.000 0.666 545 V HN 0.611 nan 8.190 nan 0.000 0.456 546 A N -0.064 122.621 122.820 -0.225 0.000 1.908 546 A HA -0.262 4.101 4.320 0.070 0.000 0.218 546 A C 2.299 179.747 177.584 -0.226 0.000 1.181 546 A CA 2.052 53.966 52.037 -0.205 0.000 0.627 546 A CB -0.429 18.462 19.000 -0.181 0.000 0.818 546 A HN 0.543 nan 8.150 nan 0.000 0.445 547 K N -0.608 119.663 120.400 -0.214 0.000 2.057 547 K HA -0.070 4.293 4.320 0.070 0.000 0.207 547 K C 1.827 178.320 176.600 -0.177 0.000 1.049 547 K CA 1.486 57.640 56.287 -0.221 0.000 0.931 547 K CB -0.406 31.994 32.500 -0.168 0.000 0.714 547 K HN 0.528 nan 8.250 nan 0.000 0.440 548 I N 1.422 121.903 120.570 -0.149 0.000 2.151 548 I HA -0.334 3.878 4.170 0.070 0.000 0.243 548 I C 2.245 178.345 176.117 -0.028 0.000 1.080 548 I CA 1.364 62.613 61.300 -0.085 0.000 1.339 548 I CB -0.300 37.630 38.000 -0.117 0.000 1.039 548 I HN 0.129 nan 8.210 nan 0.000 0.409 549 L N -0.359 120.821 121.223 -0.072 0.000 2.012 549 L HA -0.221 4.161 4.340 0.070 0.000 0.210 549 L C 2.582 179.487 176.870 0.058 0.000 1.073 549 L CA 1.133 55.986 54.840 0.022 0.000 0.748 549 L CB -0.661 41.377 42.059 -0.034 0.000 0.891 549 L HN 0.103 nan 8.230 nan 0.000 0.431 550 V N -0.194 119.663 119.914 -0.095 0.000 2.358 550 V HA -0.256 3.906 4.120 0.070 0.000 0.246 550 V C 2.351 178.402 176.094 -0.071 0.000 1.047 550 V CA 1.766 63.968 62.300 -0.163 0.000 1.035 550 V CB -0.414 30.978 31.823 -0.718 0.000 0.658 550 V HN 0.455 nan 8.190 nan 0.000 0.452 551 E N -1.046 119.105 120.200 -0.081 0.000 2.106 551 E HA -0.227 4.165 4.350 0.070 0.000 0.192 551 E C 2.087 178.712 176.600 0.043 0.000 0.984 551 E CA 1.438 57.820 56.400 -0.030 0.000 0.806 551 E CB -0.232 29.451 29.700 -0.029 0.000 0.750 551 E HN 0.743 nan 8.360 nan 0.000 0.458 552 Y N 1.581 121.874 120.300 -0.012 0.000 2.114 552 Y HA -0.243 4.346 4.550 0.065 0.000 0.284 552 Y C 2.244 178.157 175.900 0.022 0.000 1.143 552 Y CA 1.519 59.626 58.100 0.012 0.000 1.135 552 Y CB -0.688 37.786 38.460 0.022 0.000 0.980 552 Y HN -0.021 nan 8.280 nan 0.000 0.499 553 A N 0.432 123.154 122.820 -0.164 0.000 1.892 553 A HA -0.305 4.057 4.320 0.070 0.000 0.218 553 A C 2.110 179.581 177.584 -0.188 0.000 1.188 553 A CA 2.208 54.099 52.037 -0.243 0.000 0.631 553 A CB -0.923 18.039 19.000 -0.062 0.000 0.822 553 A HN 0.721 nan 8.150 nan 0.000 0.447 554 Q N 0.000 119.721 119.800 -0.132 0.000 2.364 554 Q HA -0.087 4.296 4.340 0.070 0.000 0.207 554 Q C 0.284 176.280 176.000 -0.006 0.000 0.970 554 Q CA 0.581 56.333 55.803 -0.085 0.000 0.888 554 Q CB -0.262 28.462 28.738 -0.024 0.000 0.951 554 Q HN 0.907 nan 8.270 nan 0.000 0.469 555 D N -1.184 119.169 120.400 -0.078 0.000 2.371 555 D HA -0.007 4.676 4.640 0.070 0.000 0.242 555 D C 0.376 176.641 176.300 -0.058 0.000 1.218 555 D CA -0.076 53.893 54.000 -0.051 0.000 0.945 555 D CB 0.828 41.606 40.800 -0.038 0.000 1.137 555 D HN -0.263 nan 8.370 nan 0.000 0.464 556 S N -0.372 115.311 115.700 -0.028 0.000 2.515 556 S HA -0.032 4.480 4.470 0.070 0.000 0.231 556 S C 0.516 175.089 174.600 -0.045 0.000 0.987 556 S CA -0.198 57.988 58.200 -0.025 0.000 0.936 556 S CB -0.540 62.655 63.200 -0.008 0.000 0.766 556 S HN 0.433 nan 8.310 nan 0.000 0.528 557 N N 2.935 121.598 118.700 -0.060 0.000 2.508 557 N HA 0.202 4.984 4.740 0.070 0.000 0.264 557 N C -2.633 172.830 175.510 -0.078 0.000 1.216 557 N CA -1.097 51.926 53.050 -0.045 0.000 0.943 557 N CB 0.146 38.635 38.487 0.004 0.000 1.113 557 N HN 0.151 nan 8.380 nan 0.000 0.447 558 P HA 0.257 nan 4.420 nan 0.000 0.274 558 P C -2.569 174.705 177.300 -0.044 0.000 1.237 558 P CA -1.112 61.955 63.100 -0.055 0.000 0.793 558 P CB -0.355 31.322 31.700 -0.037 0.000 0.977 559 P HA 0.073 nan 4.420 nan 0.000 0.266 559 P C 0.919 178.223 177.300 0.007 0.000 1.195 559 P CA 0.225 63.310 63.100 -0.024 0.000 0.768 559 P CB 0.243 31.909 31.700 -0.058 0.000 0.838 560 Q N 0.979 120.810 119.800 0.053 0.000 2.389 560 Q HA 0.049 4.431 4.340 0.070 0.000 0.204 560 Q C 0.705 176.705 176.000 -0.001 0.000 0.944 560 Q CA 0.811 56.634 55.803 0.034 0.000 0.908 560 Q CB -0.384 28.389 28.738 0.059 0.000 1.002 560 Q HN 0.436 nan 8.270 nan 0.000 0.493 561 L N -3.119 118.096 121.223 -0.013 0.000 2.376 561 L HA 0.545 4.928 4.340 0.070 0.000 0.267 561 L C 1.021 177.828 176.870 -0.105 0.000 1.035 561 L CA -0.481 54.329 54.840 -0.050 0.000 0.800 561 L CB -0.015 42.025 42.059 -0.032 0.000 1.290 561 L HN -0.339 nan 8.230 nan 0.000 0.462 562 T N -2.049 112.398 114.554 -0.179 0.000 3.234 562 T HA 0.264 4.656 4.350 0.070 0.000 0.235 562 T C -0.236 174.232 174.700 -0.388 0.000 0.971 562 T CA 0.666 62.613 62.100 -0.256 0.000 1.292 562 T CB 0.052 68.760 68.868 -0.268 0.000 0.994 562 T HN 0.676 nan 8.240 nan 0.000 0.412 563 D N 0.194 120.198 120.400 -0.660 0.000 2.601 563 D HA 0.615 5.298 4.640 0.070 0.000 0.230 563 D C -1.161 174.784 176.300 -0.590 0.000 1.106 563 D CA -0.359 53.110 54.000 -0.885 0.000 0.873 563 D CB 2.637 42.345 40.800 -1.820 0.000 1.515 563 D HN 0.113 nan 8.370 nan 0.000 0.468 564 L N 0.948 122.065 121.223 -0.178 0.000 2.354 564 L HA 0.344 4.726 4.340 0.070 0.000 0.264 564 L C -0.302 176.815 176.870 0.412 0.000 1.008 564 L CA -1.028 53.936 54.840 0.205 0.000 0.819 564 L CB 2.113 44.257 42.059 0.141 0.000 1.339 564 L HN 0.163 nan 8.230 nan 0.000 0.420 565 D N 0.882 121.552 120.400 0.451 0.000 2.382 565 D HA 0.350 5.032 4.640 0.070 0.000 0.240 565 D C -0.964 175.369 176.300 0.054 0.000 1.146 565 D CA 0.557 54.707 54.000 0.251 0.000 0.897 565 D CB 1.393 42.255 40.800 0.103 0.000 1.197 565 D HN 0.168 nan 8.370 nan 0.000 0.432 566 F N 0.715 120.390 119.950 -0.459 0.000 2.645 566 F HA 0.540 5.107 4.527 0.068 0.000 0.310 566 F C -1.765 173.564 175.800 -0.785 0.000 1.102 566 F CA -0.886 56.839 58.000 -0.459 0.000 0.952 566 F CB 1.388 40.205 39.000 -0.305 0.000 1.326 566 F HN 0.137 nan 8.300 nan 0.000 0.456 567 F N 5.553 125.171 119.950 -0.555 0.000 2.574 567 F HA 0.611 5.179 4.527 0.068 0.000 0.313 567 F C -1.174 174.482 175.800 -0.240 0.000 1.130 567 F CA -0.911 56.941 58.000 -0.247 0.000 0.936 567 F CB 1.745 40.576 39.000 -0.281 0.000 1.219 567 F HN 0.045 nan 8.300 nan 0.000 0.445 568 I N 4.561 125.266 120.570 0.226 0.000 2.465 568 I HA 0.411 4.623 4.170 0.070 0.000 0.291 568 I C -2.486 173.844 176.117 0.355 0.000 1.014 568 I CA -3.249 58.194 61.300 0.237 0.000 1.093 568 I CB 1.721 39.843 38.000 0.204 0.000 1.267 568 I HN 0.236 nan 8.210 nan 0.000 0.431 569 P HA 0.186 nan 4.420 nan 0.000 0.276 569 P C -0.085 177.227 177.300 0.020 0.000 1.244 569 P CA -0.323 62.655 63.100 -0.202 0.000 0.801 569 P CB 0.783 32.346 31.700 -0.228 0.000 1.006 570 N N 0.709 119.305 118.700 -0.173 0.000 2.362 570 N HA -0.009 4.773 4.740 0.070 0.000 0.211 570 N C -0.422 174.933 175.510 -0.260 0.000 1.170 570 N CA 0.025 52.825 53.050 -0.416 0.000 0.828 570 N CB -0.724 37.425 38.487 -0.564 0.000 1.034 570 N HN 0.241 nan 8.380 nan 0.000 0.475 571 N N 0.910 119.532 118.700 -0.130 0.000 2.549 571 N HA 0.045 4.827 4.740 0.070 0.000 0.290 571 N C -0.146 175.442 175.510 0.130 0.000 1.122 571 N CA -0.371 52.675 53.050 -0.008 0.000 0.885 571 N CB 0.974 39.446 38.487 -0.025 0.000 1.455 571 N HN 0.149 nan 8.380 nan 0.000 0.521 572 N N 3.029 121.794 118.700 0.108 0.000 2.609 572 N HA -0.097 4.685 4.740 0.070 0.000 0.190 572 N C 0.402 175.989 175.510 0.128 0.000 1.157 572 N CA 1.048 54.174 53.050 0.127 0.000 0.918 572 N CB 0.061 38.600 38.487 0.087 0.000 0.978 572 N HN 0.510 nan 8.380 nan 0.000 0.448 573 K N -1.270 119.217 120.400 0.147 0.000 2.426 573 K HA 0.063 4.426 4.320 0.070 0.000 0.193 573 K C -0.443 176.121 176.600 -0.060 0.000 1.028 573 K CA 0.236 56.548 56.287 0.042 0.000 1.047 573 K CB 0.060 32.561 32.500 0.002 0.000 0.821 573 K HN 0.173 nan 8.250 nan 0.000 0.513 574 Y N 1.881 122.204 120.300 0.039 0.000 2.387 574 Y HA 0.160 4.753 4.550 0.071 0.000 0.330 574 Y C 0.357 176.315 175.900 0.096 0.000 1.133 574 Y CA -1.042 57.089 58.100 0.051 0.000 1.152 574 Y CB 0.979 39.452 38.460 0.022 0.000 1.215 574 Y HN -0.083 nan 8.280 nan 0.000 0.466 575 Q N 1.040 120.966 119.800 0.209 0.000 2.392 575 Q HA 0.223 4.605 4.340 0.070 0.000 0.262 575 Q C -0.196 175.960 176.000 0.260 0.000 1.003 575 Q CA -0.182 55.746 55.803 0.208 0.000 0.888 575 Q CB 0.576 29.395 28.738 0.135 0.000 1.260 575 Q HN 0.610 nan 8.270 nan 0.000 0.435 576 S N 1.298 117.146 115.700 0.247 0.000 2.614 576 S HA 0.456 4.968 4.470 0.070 0.000 0.265 576 S C -0.225 174.333 174.600 -0.071 0.000 1.303 576 S CA -0.525 57.710 58.200 0.059 0.000 1.000 576 S CB 0.394 63.608 63.200 0.024 0.000 0.935 576 S HN 0.344 nan 8.310 nan 0.000 0.551 577 L N 1.979 122.910 121.223 -0.487 0.000 2.438 577 L HA 0.567 4.949 4.340 0.070 0.000 0.270 577 L C -0.893 175.656 176.870 -0.535 0.000 0.972 577 L CA -0.686 53.969 54.840 -0.308 0.000 0.831 577 L CB 1.527 43.453 42.059 -0.222 0.000 1.273 577 L HN 0.460 nan 8.230 nan 0.000 0.405 578 I N 1.839 122.370 120.570 -0.065 0.000 2.365 578 I HA 0.658 4.870 4.170 0.070 0.000 0.291 578 I C 0.657 176.939 176.117 0.276 0.000 1.004 578 I CA 0.362 61.774 61.300 0.187 0.000 1.311 578 I CB 1.400 39.647 38.000 0.412 0.000 1.401 578 I HN 0.586 nan 8.210 nan 0.000 0.491 579 G N 3.459 112.437 108.800 0.297 0.000 2.535 579 G HA2 0.452 4.454 3.960 0.070 0.000 0.303 579 G HA3 0.452 4.454 3.960 0.070 0.000 0.303 579 G C 0.280 175.346 174.900 0.276 0.000 1.237 579 G CA 0.233 45.519 45.100 0.310 0.000 0.986 579 G HN 0.690 nan 8.290 nan 0.000 0.494 580 T N -3.352 111.344 114.554 0.236 0.000 3.043 580 T HA 0.346 4.738 4.350 0.070 0.000 0.272 580 T C 0.588 175.397 174.700 0.181 0.000 0.990 580 T CA 0.013 62.233 62.100 0.200 0.000 0.897 580 T CB 0.184 69.145 68.868 0.155 0.000 1.111 580 T HN 0.469 nan 8.240 nan 0.000 0.529 581 Q N -0.348 119.593 119.800 0.235 0.000 2.668 581 Q HA 0.544 4.927 4.340 0.070 0.000 0.298 581 Q C -1.893 174.307 176.000 0.332 0.000 1.071 581 Q CA -1.178 54.764 55.803 0.231 0.000 0.789 581 Q CB 2.320 31.222 28.738 0.273 0.000 1.497 581 Q HN 0.490 nan 8.270 nan 0.000 0.460 582 W N 1.206 122.466 121.300 -0.066 0.000 2.756 582 W HA 0.393 5.095 4.660 0.069 0.000 0.333 582 W C -1.666 174.688 176.519 -0.274 0.000 1.025 582 W CA -0.390 56.922 57.345 -0.055 0.000 1.246 582 W CB 1.137 30.570 29.460 -0.046 0.000 1.358 582 W HN 0.803 nan 8.180 nan 0.000 0.444 583 H N 6.570 125.363 119.070 -0.461 0.000 2.530 583 H HA 0.227 4.824 4.556 0.069 0.000 0.246 583 H C -1.710 173.203 175.328 -0.692 0.000 1.346 583 H CA -1.551 54.237 56.048 -0.434 0.000 1.424 583 H CB 1.061 30.753 29.762 -0.116 0.000 1.445 583 H HN 0.169 nan 8.280 nan 0.000 0.511 584 P HA -0.110 nan 4.420 nan 0.000 0.236 584 P C 1.082 178.194 177.300 -0.314 0.000 1.177 584 P CA 0.589 63.233 63.100 -0.761 0.000 0.773 584 P CB 0.655 32.026 31.700 -0.548 0.000 0.878 585 E N 1.595 121.672 120.200 -0.205 0.000 2.204 585 E HA -0.191 4.202 4.350 0.070 0.000 0.195 585 E C 0.312 176.865 176.600 -0.077 0.000 0.990 585 E CA 1.434 57.774 56.400 -0.099 0.000 0.821 585 E CB -1.057 28.613 29.700 -0.051 0.000 0.750 585 E HN 0.398 nan 8.360 nan 0.000 0.477 586 D N 0.300 120.650 120.400 -0.083 0.000 2.398 586 D HA 0.179 4.861 4.640 0.070 0.000 0.210 586 D C 0.428 176.654 176.300 -0.122 0.000 1.094 586 D CA -0.204 53.759 54.000 -0.061 0.000 0.839 586 D CB 0.029 40.835 40.800 0.010 0.000 0.963 586 D HN 0.065 nan 8.370 nan 0.000 0.506 587 L N 1.549 122.660 121.223 -0.186 0.000 2.312 587 L HA 0.543 4.925 4.340 0.070 0.000 0.281 587 L C 0.119 176.912 176.870 -0.128 0.000 1.070 587 L CA -1.151 53.562 54.840 -0.211 0.000 0.805 587 L CB 1.558 43.453 42.059 -0.274 0.000 1.174 587 L HN -0.023 nan 8.230 nan 0.000 0.434 588 V N -1.374 118.474 119.914 -0.110 0.000 3.046 588 V HA 0.485 4.647 4.120 0.070 0.000 0.316 588 V C -0.382 175.661 176.094 -0.086 0.000 1.104 588 V CA -1.058 61.191 62.300 -0.085 0.000 1.006 588 V CB 2.170 33.947 31.823 -0.076 0.000 1.058 588 V HN 0.563 nan 8.190 nan 0.000 0.440 589 D N 2.720 123.069 120.400 -0.087 0.000 2.417 589 D HA 0.307 4.989 4.640 0.070 0.000 0.250 589 D C -0.470 175.760 176.300 -0.116 0.000 1.166 589 D CA 0.336 54.274 54.000 -0.103 0.000 0.881 589 D CB 1.254 41.984 40.800 -0.116 0.000 1.164 589 D HN 0.357 nan 8.370 nan 0.000 0.467 590 I N 3.561 124.064 120.570 -0.110 0.000 2.412 590 I HA 0.232 4.444 4.170 0.070 0.000 0.296 590 I C 0.335 176.358 176.117 -0.157 0.000 0.987 590 I CA -0.811 60.430 61.300 -0.098 0.000 1.180 590 I CB 1.499 39.483 38.000 -0.028 0.000 1.340 590 I HN 0.139 nan 8.210 nan 0.000 0.455 591 I N 5.985 126.433 120.570 -0.204 0.000 2.291 591 I HA 0.345 4.557 4.170 0.070 0.000 0.290 591 I C 0.612 176.687 176.117 -0.071 0.000 1.050 591 I CA -0.336 60.806 61.300 -0.263 0.000 1.245 591 I CB 0.157 37.855 38.000 -0.502 0.000 1.405 591 I HN 0.586 nan 8.210 nan 0.000 0.478 595 D N 1.595 122.053 120.400 0.096 0.000 2.217 595 D HA 0.179 4.861 4.640 0.070 0.000 0.243 595 D C -0.784 175.642 176.300 0.210 0.000 1.054 595 D CA -0.515 53.548 54.000 0.106 0.000 0.838 595 D CB 1.421 42.209 40.800 -0.020 0.000 1.162 595 D HN 0.046 nan 8.370 nan 0.000 0.472 596 K N 2.550 123.073 120.400 0.204 0.000 2.312 596 K HA 0.111 4.473 4.320 0.070 0.000 0.287 596 K C -0.013 176.714 176.600 0.212 0.000 1.062 596 K CA -0.611 55.783 56.287 0.177 0.000 0.934 596 K CB 0.502 33.062 32.500 0.099 0.000 1.027 596 K HN 0.471 nan 8.250 nan 0.000 0.478 597 K N 3.255 123.728 120.400 0.123 0.000 2.382 597 K HA 0.018 4.380 4.320 0.070 0.000 0.275 597 K C 0.261 176.773 176.600 -0.147 0.000 1.009 597 K CA -0.010 56.140 56.287 -0.228 0.000 0.970 597 K CB 1.034 33.359 32.500 -0.291 0.000 0.934 597 K HN 0.525 nan 8.250 nan 0.000 0.479 598 E N 1.044 121.122 120.200 -0.203 0.000 2.112 598 E HA -0.094 4.298 4.350 0.070 0.000 0.190 598 E C 0.012 176.564 176.600 -0.080 0.000 0.979 598 E CA 0.953 57.291 56.400 -0.104 0.000 0.814 598 E CB -0.116 29.526 29.700 -0.097 0.000 0.762 598 E HN 0.641 nan 8.360 nan 0.000 0.460 599 V N 0.775 120.629 119.914 -0.100 0.000 5.898 599 V HA -0.193 3.970 4.120 0.070 0.000 0.205 599 V C -0.484 175.582 176.094 -0.048 0.000 0.697 599 V CA 0.059 62.318 62.300 -0.068 0.000 0.666 599 V CB -1.743 30.049 31.823 -0.051 0.000 0.661 599 V HN 0.044 nan 8.190 nan 0.000 0.417 600 I N 5.139 125.680 120.570 -0.048 0.000 2.325 600 I HA 0.495 4.707 4.170 0.070 0.000 0.291 600 I C -1.071 175.029 176.117 -0.028 0.000 1.019 600 I CA -2.295 58.985 61.300 -0.033 0.000 1.302 600 I CB 0.721 38.702 38.000 -0.030 0.000 1.401 600 I HN 0.498 nan 8.210 nan 0.000 0.485 601 P HA 0.025 nan 4.420 nan 0.000 0.261 601 P C -0.240 177.050 177.300 -0.017 0.000 1.183 601 P CA -0.136 62.954 63.100 -0.018 0.000 0.761 601 P CB 0.282 31.974 31.700 -0.014 0.000 0.785 602 V N 4.331 124.235 119.914 -0.016 0.000 2.403 602 V HA 0.134 4.296 4.120 0.070 0.000 0.265 602 V C 1.135 177.222 176.094 -0.011 0.000 1.034 602 V CA 0.426 62.717 62.300 -0.014 0.000 1.036 602 V CB -0.512 31.302 31.823 -0.014 0.000 1.032 602 V HN 0.788 nan 8.190 nan 0.000 0.478 603 T N 0.000 114.548 114.554 -0.010 0.000 3.816 603 T HA 0.000 4.392 4.350 0.070 0.000 0.228 603 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 603 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 603 T HN 0.000 nan 8.240 nan 0.000 0.658