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 3d0g_1_E DATA FIRST_RESID 324 DATA SEQUENCE PFGEVFNATK FPSVYAWERK KISNCVADYS VLYNSTFFST FKcYGVSATK DATA SEQUENCE LNXXXXXXVY ADSFVVKGDD VRQIAPGQTG VIADYNYKLP DDFMGcVLAW DATA SEQUENCE NTRNIDATST GNYNYKYRYL RHGKLRPFER DISNVPFSPD GKPcTPPALN DATA SEQUENCE cYWPLNDYGF YTTTGIGYQP YRVVVLSFE 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 324 P HA 0.000 nan 4.420 nan 0.000 0.216 324 P C 0.000 177.233 177.300 -0.111 0.000 1.155 324 P CA 0.000 63.013 63.100 -0.145 0.000 0.800 324 P CB 0.000 31.612 31.700 -0.147 0.000 0.726 325 F N 0.776 120.799 119.950 0.122 0.000 2.293 325 F HA 0.125 4.652 4.527 0.000 0.000 0.297 325 F C 2.471 178.462 175.800 0.318 0.000 1.089 325 F CA 1.411 59.553 58.000 0.237 0.000 1.377 325 F CB -0.168 38.947 39.000 0.191 0.000 1.051 325 F HN 0.260 nan 8.300 nan 0.000 0.511 326 G N -0.698 108.307 108.800 0.343 0.000 2.470 326 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 326 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 326 G C 1.440 176.497 174.900 0.261 0.000 1.121 326 G CA 0.472 45.738 45.100 0.276 0.000 0.766 326 G HN 0.341 nan 8.290 nan 0.000 0.553 327 E N -0.338 119.985 120.200 0.204 0.000 2.478 327 E HA 0.040 4.390 4.350 0.000 0.000 0.198 327 E C 1.898 178.597 176.600 0.164 0.000 1.046 327 E CA 0.103 56.591 56.400 0.146 0.000 0.870 327 E CB 0.203 29.948 29.700 0.074 0.000 0.818 327 E HN 0.403 nan 8.360 nan 0.000 0.527 328 V N -0.344 119.733 119.914 0.273 0.000 2.868 328 V HA 0.051 4.171 4.120 0.000 0.000 0.227 328 V C 0.585 176.868 176.094 0.316 0.000 1.136 328 V CA 0.280 62.695 62.300 0.192 0.000 1.206 328 V CB -0.210 31.703 31.823 0.150 0.000 0.997 328 V HN 0.065 nan 8.190 nan 0.000 0.505 329 F N 2.476 122.659 119.950 0.388 0.000 2.506 329 F HA 0.324 4.851 4.527 0.000 0.000 0.371 329 F C 1.212 177.219 175.800 0.345 0.000 1.078 329 F CA 0.257 58.533 58.000 0.460 0.000 1.195 329 F CB -0.082 39.089 39.000 0.285 0.000 1.099 329 F HN 0.210 nan 8.300 nan 0.000 0.548 330 N N -0.046 119.005 118.700 0.584 0.000 2.993 330 N HA -0.159 4.581 4.740 0.000 0.000 0.207 330 N C -0.217 175.504 175.510 0.353 0.000 0.916 330 N CA 0.582 53.864 53.050 0.387 0.000 1.033 330 N CB -1.048 37.584 38.487 0.241 0.000 1.028 330 N HN 0.675 nan 8.380 nan 0.000 0.565 331 A N 0.823 123.896 122.820 0.421 0.000 2.524 331 A HA 0.313 4.633 4.320 0.000 0.000 0.250 331 A C 1.700 179.493 177.584 0.349 0.000 1.078 331 A CA 1.243 53.459 52.037 0.298 0.000 0.761 331 A CB 0.273 19.374 19.000 0.168 0.000 1.012 331 A HN 0.309 nan 8.150 nan 0.000 0.500 332 T N 1.334 116.027 114.554 0.230 0.000 2.778 332 T HA -0.145 4.205 4.350 0.000 0.000 0.269 332 T C 0.718 175.565 174.700 0.246 0.000 1.050 332 T CA 2.088 64.312 62.100 0.207 0.000 1.137 332 T CB -0.539 68.410 68.868 0.134 0.000 0.860 332 T HN 0.791 nan 8.240 nan 0.000 0.468 333 K N -0.550 120.008 120.400 0.264 0.000 2.385 333 K HA 0.692 5.012 4.320 0.000 0.000 0.248 333 K C -1.393 175.462 176.600 0.425 0.000 0.955 333 K CA -0.953 55.514 56.287 0.300 0.000 0.816 333 K CB 0.817 33.416 32.500 0.164 0.000 1.250 333 K HN 0.040 nan 8.250 nan 0.000 0.434 334 F N 0.902 120.970 119.950 0.197 0.000 2.579 334 F HA 0.569 5.096 4.527 0.000 0.000 0.324 334 F C -2.160 173.799 175.800 0.265 0.000 1.058 334 F CA -2.184 55.930 58.000 0.189 0.000 0.944 334 F CB 1.836 40.896 39.000 0.100 0.000 1.245 334 F HN 0.495 nan 8.300 nan 0.000 0.477 335 P HA 0.234 nan 4.420 nan 0.000 0.277 335 P C -0.994 176.539 177.300 0.389 0.000 1.240 335 P CA -0.415 62.818 63.100 0.222 0.000 0.798 335 P CB 0.884 32.652 31.700 0.113 0.000 0.979 336 S N 0.431 116.294 115.700 0.271 0.000 2.562 336 S HA 0.049 4.519 4.470 0.000 0.000 0.281 336 S C 1.895 176.649 174.600 0.257 0.000 1.333 336 S CA -0.704 57.709 58.200 0.355 0.000 1.052 336 S CB 0.256 63.603 63.200 0.246 0.000 0.884 336 S HN 0.329 nan 8.310 nan 0.000 0.506 337 V N 1.814 121.939 119.914 0.352 0.000 2.317 337 V HA -0.303 3.817 4.120 0.000 0.000 0.251 337 V C 1.950 178.211 176.094 0.277 0.000 1.065 337 V CA 2.303 64.701 62.300 0.162 0.000 1.049 337 V CB -1.764 30.101 31.823 0.069 0.000 0.651 337 V HN 1.022 nan 8.190 nan 0.000 0.450 338 Y N 2.025 122.487 120.300 0.270 0.000 2.333 338 Y HA 0.263 4.813 4.550 0.000 0.000 0.290 338 Y C 1.777 177.794 175.900 0.196 0.000 1.144 338 Y CA 0.808 59.054 58.100 0.243 0.000 1.228 338 Y CB -0.591 37.967 38.460 0.162 0.000 0.985 338 Y HN 0.186 nan 8.280 nan 0.000 0.542 339 A N 1.921 124.379 122.820 -0.602 0.000 2.965 339 A HA 0.247 4.567 4.320 0.000 0.000 0.304 339 A C -0.005 177.427 177.584 -0.254 0.000 1.214 339 A CA -0.719 50.992 52.037 -0.545 0.000 0.977 339 A CB -1.313 17.192 19.000 -0.824 0.000 1.127 339 A HN 0.518 nan 8.150 nan 0.000 0.572 340 W N 0.269 121.560 121.300 -0.016 0.000 2.187 340 W HA 0.346 5.006 4.660 0.000 0.000 0.348 340 W C -0.744 175.820 176.519 0.075 0.000 1.282 340 W CA -0.081 57.325 57.345 0.102 0.000 1.271 340 W CB 0.318 29.912 29.460 0.222 0.000 1.170 340 W HN 0.227 nan 8.180 nan 0.000 0.583 341 E N 2.120 122.484 120.200 0.274 0.000 2.179 341 E HA 0.272 4.622 4.350 0.000 0.000 0.275 341 E C -0.611 176.137 176.600 0.247 0.000 0.945 341 E CA -1.095 55.353 56.400 0.080 0.000 0.792 341 E CB 2.185 31.873 29.700 -0.020 0.000 1.125 341 E HN 0.420 nan 8.360 nan 0.000 0.397 342 R N 2.532 123.108 120.500 0.127 0.000 2.265 342 R HA 0.247 4.587 4.340 0.000 0.000 0.328 342 R C -0.512 175.853 176.300 0.109 0.000 0.969 342 R CA -0.454 55.769 56.100 0.206 0.000 0.832 342 R CB 0.692 31.116 30.300 0.207 0.000 1.139 342 R HN 0.200 nan 8.270 nan 0.000 0.457 343 K N 4.257 124.729 120.400 0.120 0.000 2.339 343 K HA 0.173 4.493 4.320 0.000 0.000 0.264 343 K C -0.957 175.713 176.600 0.117 0.000 0.986 343 K CA -0.625 55.710 56.287 0.080 0.000 0.866 343 K CB 1.170 33.688 32.500 0.031 0.000 1.103 343 K HN 0.451 nan 8.250 nan 0.000 0.441 344 K N 5.548 126.016 120.400 0.113 0.000 2.297 344 K HA 0.225 4.545 4.320 0.000 0.000 0.286 344 K C -0.845 175.740 176.600 -0.025 0.000 1.053 344 K CA -0.305 56.036 56.287 0.090 0.000 0.940 344 K CB 0.500 33.081 32.500 0.134 0.000 1.019 344 K HN 0.548 nan 8.250 nan 0.000 0.475 345 I N 3.912 124.426 120.570 -0.093 0.000 2.382 345 I HA 0.138 4.308 4.170 0.000 0.000 0.286 345 I C -0.501 175.554 176.117 -0.103 0.000 1.002 345 I CA -0.290 60.941 61.300 -0.115 0.000 1.135 345 I CB 1.787 39.682 38.000 -0.175 0.000 1.288 345 I HN 0.641 nan 8.210 nan 0.000 0.448 346 S N 3.960 119.615 115.700 -0.076 0.000 2.618 346 S HA 0.548 5.018 4.470 0.000 0.000 0.277 346 S C -0.492 174.088 174.600 -0.033 0.000 1.138 346 S CA -0.916 57.256 58.200 -0.046 0.000 0.844 346 S CB 1.848 65.023 63.200 -0.041 0.000 1.127 346 S HN 0.629 nan 8.310 nan 0.000 0.474 347 N N -0.615 118.076 118.700 -0.014 0.000 2.681 347 N HA -0.146 4.594 4.740 0.000 0.000 0.259 347 N C -0.648 174.850 175.510 -0.019 0.000 1.066 347 N CA 0.992 54.036 53.050 -0.010 0.000 0.717 347 N CB -1.839 36.641 38.487 -0.011 0.000 0.885 347 N HN 0.940 nan 8.380 nan 0.000 0.547 348 C N -0.586 118.707 119.300 -0.012 0.000 3.321 348 C HA 0.751 5.211 4.460 0.000 0.000 0.329 348 C C -1.089 173.903 174.990 0.003 0.000 1.394 348 C CA -0.384 58.620 59.018 -0.023 0.000 1.291 348 C CB 2.283 29.982 27.740 -0.068 0.000 1.606 348 C HN 0.201 nan 8.230 nan 0.000 0.463 349 V N 2.700 122.611 119.914 -0.004 0.000 2.638 349 V HA 0.875 4.995 4.120 0.000 0.000 0.306 349 V C 0.128 176.211 176.094 -0.018 0.000 1.052 349 V CA 0.205 62.505 62.300 0.001 0.000 0.885 349 V CB 1.536 33.358 31.823 -0.002 0.000 0.999 349 V HN 1.337 nan 8.190 nan 0.000 0.424 350 A N 2.693 125.467 122.820 -0.077 0.000 2.454 350 A HA 0.761 5.081 4.320 0.000 0.000 0.302 350 A C 0.284 177.607 177.584 -0.436 0.000 1.079 350 A CA -0.287 51.627 52.037 -0.206 0.000 0.731 350 A CB 1.607 20.528 19.000 -0.133 0.000 1.299 350 A HN 0.823 nan 8.150 nan 0.000 0.413 351 D N -0.385 119.818 120.400 -0.329 0.000 2.277 351 D HA -0.058 4.582 4.640 0.000 0.000 0.209 351 D C 0.318 176.570 176.300 -0.080 0.000 0.970 351 D CA 1.130 55.025 54.000 -0.175 0.000 0.874 351 D CB -0.448 40.321 40.800 -0.052 0.000 0.982 351 D HN 0.616 nan 8.370 nan 0.000 0.504 352 Y N -0.064 120.291 120.300 0.091 0.000 4.893 352 Y HA -0.313 4.237 4.550 0.000 0.000 0.257 352 Y C 2.002 178.042 175.900 0.232 0.000 0.958 352 Y CA 0.670 58.845 58.100 0.124 0.000 1.897 352 Y CB -2.432 36.171 38.460 0.239 0.000 1.352 352 Y HN 0.014 nan 8.280 nan 0.000 0.499 353 S N -0.138 115.702 115.700 0.232 0.000 2.382 353 S HA -0.143 4.327 4.470 0.000 0.000 0.228 353 S C 1.971 176.660 174.600 0.148 0.000 1.027 353 S CA 1.233 59.535 58.200 0.170 0.000 0.991 353 S CB -0.427 62.806 63.200 0.055 0.000 0.823 353 S HN 0.399 nan 8.310 nan 0.000 0.469 354 V N 1.757 121.725 119.914 0.090 0.000 2.794 354 V HA -0.173 3.947 4.120 0.000 0.000 0.260 354 V C 1.766 177.912 176.094 0.087 0.000 1.103 354 V CA 1.466 63.796 62.300 0.050 0.000 1.125 354 V CB -0.885 30.936 31.823 -0.003 0.000 0.702 354 V HN 0.422 nan 8.190 nan 0.000 0.494 355 L N -3.059 118.246 121.223 0.138 0.000 2.379 355 L HA 0.117 4.457 4.340 0.000 0.000 0.190 355 L C 2.331 179.379 176.870 0.298 0.000 1.111 355 L CA 0.623 55.573 54.840 0.183 0.000 0.820 355 L CB -0.798 41.275 42.059 0.023 0.000 1.046 355 L HN 0.105 nan 8.230 nan 0.000 0.485 356 Y N 1.297 121.665 120.300 0.113 0.000 1.997 356 Y HA -0.286 4.264 4.550 0.000 0.000 0.265 356 Y C 1.253 177.113 175.900 -0.067 0.000 1.193 356 Y CA 1.328 59.354 58.100 -0.124 0.000 1.106 356 Y CB -0.633 37.766 38.460 -0.102 0.000 0.940 356 Y HN 0.221 nan 8.280 nan 0.000 0.494 357 N N 1.099 119.913 118.700 0.190 0.000 2.406 357 N HA 0.105 4.845 4.740 0.000 0.000 0.265 357 N C -0.876 174.726 175.510 0.154 0.000 1.203 357 N CA 0.436 53.558 53.050 0.120 0.000 0.945 357 N CB 1.084 39.618 38.487 0.078 0.000 1.165 357 N HN 0.043 nan 8.380 nan 0.000 0.485 358 S N 0.567 116.369 115.700 0.170 0.000 2.484 358 S HA 0.038 4.508 4.470 0.000 0.000 0.330 358 S C 0.351 175.068 174.600 0.195 0.000 0.882 358 S CA -0.651 57.661 58.200 0.187 0.000 0.851 358 S CB 0.123 63.485 63.200 0.270 0.000 1.146 358 S HN 0.461 nan 8.310 nan 0.000 0.466 359 T N 4.223 118.847 114.554 0.116 0.000 3.160 359 T HA 0.054 4.404 4.350 0.000 0.000 0.257 359 T C 1.279 176.044 174.700 0.108 0.000 1.147 359 T CA 0.226 62.390 62.100 0.107 0.000 1.064 359 T CB -0.376 68.534 68.868 0.070 0.000 0.949 359 T HN 0.602 nan 8.240 nan 0.000 0.526 360 F N 1.850 121.705 119.950 -0.160 0.000 2.269 360 F HA 0.215 4.742 4.527 0.000 0.000 0.301 360 F C 0.139 175.717 175.800 -0.371 0.000 1.082 360 F CA -0.722 57.062 58.000 -0.359 0.000 1.360 360 F CB -0.480 38.138 39.000 -0.637 0.000 1.041 360 F HN 0.097 nan 8.300 nan 0.000 0.512 361 F N 0.483 120.422 119.950 -0.018 0.000 2.411 361 F HA 0.193 4.721 4.527 0.000 0.000 0.355 361 F C 1.694 177.536 175.800 0.071 0.000 1.117 361 F CA -0.057 57.929 58.000 -0.024 0.000 1.139 361 F CB 0.968 40.027 39.000 0.098 0.000 1.120 361 F HN -0.112 nan 8.300 nan 0.000 0.493 362 S N 0.750 116.608 115.700 0.263 0.000 2.357 362 S HA -0.022 4.448 4.470 0.000 0.000 0.221 362 S C 0.706 175.414 174.600 0.180 0.000 1.031 362 S CA 0.605 58.930 58.200 0.208 0.000 0.982 362 S CB -0.289 63.063 63.200 0.253 0.000 0.853 362 S HN 0.512 nan 8.310 nan 0.000 0.458 363 T N 2.088 116.759 114.554 0.196 0.000 2.797 363 T HA 0.615 4.965 4.350 0.000 0.000 0.279 363 T C -1.590 173.217 174.700 0.178 0.000 0.991 363 T CA -0.332 61.853 62.100 0.142 0.000 0.979 363 T CB 1.210 70.114 68.868 0.060 0.000 0.943 363 T HN 0.258 nan 8.240 nan 0.000 0.444 364 F N 3.469 123.409 119.950 -0.016 0.000 2.931 364 F HA 0.420 4.947 4.527 0.000 0.000 0.375 364 F C -0.545 175.186 175.800 -0.115 0.000 1.243 364 F CA -0.944 56.990 58.000 -0.112 0.000 1.206 364 F CB 0.538 39.437 39.000 -0.168 0.000 1.643 364 F HN 0.299 nan 8.300 nan 0.000 0.593 365 K N 4.203 124.678 120.400 0.125 0.000 2.394 365 K HA 0.499 4.819 4.320 0.000 0.000 0.260 365 K C -0.871 175.701 176.600 -0.048 0.000 0.967 365 K CA -0.493 55.799 56.287 0.009 0.000 0.855 365 K CB 1.421 33.891 32.500 -0.050 0.000 1.101 365 K HN 0.398 nan 8.250 nan 0.000 0.433 366 c N 1.834 120.382 118.600 -0.088 0.000 2.382 366 c HA 0.369 4.939 4.570 0.000 0.000 0.363 366 c C 0.193 174.124 174.090 -0.265 0.000 1.213 366 c CA -0.462 55.850 56.329 -0.028 0.000 2.363 366 c CB -0.481 42.064 42.510 0.057 0.000 2.397 366 c HN 0.796 nan 8.230 nan 0.000 0.573 367 Y N 0.360 120.713 120.300 0.088 0.000 2.658 367 Y HA 0.439 4.989 4.550 0.000 0.000 0.273 367 Y C 0.954 176.909 175.900 0.091 0.000 0.992 367 Y CA 0.295 58.442 58.100 0.078 0.000 1.105 367 Y CB 0.458 38.966 38.460 0.079 0.000 1.188 367 Y HN 0.915 nan 8.280 nan 0.000 0.616 368 G N -0.842 108.051 108.800 0.155 0.000 3.302 368 G HA2 0.431 4.391 3.960 0.000 0.000 0.137 368 G HA3 0.431 4.391 3.960 0.000 0.000 0.137 368 G C -0.238 174.685 174.900 0.038 0.000 1.353 368 G CA 0.515 45.685 45.100 0.117 0.000 0.965 368 G HN 0.084 nan 8.290 nan 0.000 0.564 369 V N -2.801 117.118 119.914 0.009 0.000 3.089 369 V HA 0.886 5.006 4.120 0.000 0.000 0.312 369 V C -0.165 175.925 176.094 -0.007 0.000 1.433 369 V CA 0.052 62.339 62.300 -0.022 0.000 1.025 369 V CB 1.243 33.029 31.823 -0.061 0.000 1.077 369 V HN 0.730 nan 8.190 nan 0.000 0.478 370 S N -0.538 115.166 115.700 0.007 0.000 2.646 370 S HA 0.791 5.261 4.470 0.000 0.000 0.217 370 S C -0.312 174.338 174.600 0.083 0.000 0.836 370 S CA 0.487 58.747 58.200 0.100 0.000 1.094 370 S CB -0.340 62.928 63.200 0.113 0.000 1.557 370 S HN 1.608 nan 8.310 nan 0.000 0.449 371 A N 0.668 123.493 122.820 0.007 0.000 3.042 371 A HA 0.993 5.313 4.320 0.000 0.000 0.229 371 A C -0.475 177.103 177.584 -0.010 0.000 1.185 371 A CA -0.625 51.399 52.037 -0.022 0.000 0.844 371 A CB 1.018 19.996 19.000 -0.036 0.000 1.403 371 A HN 0.407 nan 8.150 nan 0.000 0.555 372 T N -0.075 114.491 114.554 0.021 0.000 2.933 372 T HA 0.520 4.870 4.350 0.000 0.000 0.305 372 T C 0.056 174.810 174.700 0.091 0.000 1.092 372 T CA -0.032 62.146 62.100 0.129 0.000 1.008 372 T CB 1.728 70.708 68.868 0.186 0.000 1.102 372 T HN 0.838 nan 8.240 nan 0.000 0.469 373 K N 0.898 121.382 120.400 0.141 0.000 2.562 373 K HA 0.392 4.712 4.320 0.000 0.000 0.218 373 K C -0.380 176.277 176.600 0.095 0.000 1.374 373 K CA -0.320 56.017 56.287 0.083 0.000 0.996 373 K CB 0.185 32.707 32.500 0.038 0.000 1.127 373 K HN 0.312 nan 8.250 nan 0.000 0.603 374 L N 2.337 123.645 121.223 0.140 0.000 3.533 374 L HA -0.221 4.119 4.340 0.000 0.000 0.477 374 L C -0.216 176.704 176.870 0.084 0.000 1.306 374 L CA 0.542 55.434 54.840 0.087 0.000 0.850 374 L CB -2.442 39.643 42.059 0.044 0.000 1.654 374 L HN 0.536 nan 8.230 nan 0.000 0.863 383 Y N 2.138 122.404 120.300 -0.057 0.000 2.409 383 Y HA 0.845 5.395 4.550 0.000 0.000 0.339 383 Y C 0.418 176.294 175.900 -0.039 0.000 1.033 383 Y CA -0.722 57.347 58.100 -0.052 0.000 1.094 383 Y CB 2.262 40.651 38.460 -0.118 0.000 1.210 383 Y HN 0.806 nan 8.280 nan 0.000 0.456 384 A N 2.413 125.337 122.820 0.173 0.000 2.311 384 A HA 0.565 4.885 4.320 0.000 0.000 0.306 384 A C -1.525 176.111 177.584 0.086 0.000 1.189 384 A CA -0.790 51.310 52.037 0.104 0.000 0.791 384 A CB 0.327 19.408 19.000 0.135 0.000 1.172 384 A HN 0.666 nan 8.150 nan 0.000 0.481 385 D N 2.157 122.583 120.400 0.044 0.000 2.349 385 D HA 0.467 5.107 4.640 0.000 0.000 0.232 385 D C -0.114 176.109 176.300 -0.128 0.000 1.071 385 D CA 0.216 54.276 54.000 0.101 0.000 0.832 385 D CB 1.735 42.641 40.800 0.177 0.000 1.086 385 D HN 0.343 nan 8.370 nan 0.000 0.504 386 S N 1.682 117.329 115.700 -0.088 0.000 2.646 386 S HA 0.851 5.321 4.470 0.000 0.000 0.276 386 S C -0.165 174.413 174.600 -0.037 0.000 1.222 386 S CA -0.612 57.441 58.200 -0.246 0.000 1.014 386 S CB 0.744 63.578 63.200 -0.609 0.000 0.991 386 S HN 0.487 nan 8.310 nan 0.000 0.533 387 F N -2.265 117.805 119.950 0.199 0.000 3.069 387 F HA 0.533 5.060 4.527 0.000 0.000 0.333 387 F C -2.162 173.735 175.800 0.162 0.000 1.111 387 F CA -1.403 56.726 58.000 0.216 0.000 0.868 387 F CB 0.166 39.228 39.000 0.103 0.000 1.409 387 F HN 0.314 nan 8.300 nan 0.000 0.450 388 V N 2.364 122.567 119.914 0.482 0.000 2.495 388 V HA 0.826 4.946 4.120 0.000 0.000 0.298 388 V C -0.448 175.768 176.094 0.204 0.000 1.031 388 V CA -0.136 62.211 62.300 0.078 0.000 0.871 388 V CB 1.540 33.106 31.823 -0.429 0.000 0.988 388 V HN 1.218 nan 8.190 nan 0.000 0.432 389 V N 1.999 121.937 119.914 0.040 0.000 3.158 389 V HA 0.675 4.795 4.120 0.000 0.000 0.311 389 V C -0.391 175.558 176.094 -0.241 0.000 1.181 389 V CA -1.187 61.086 62.300 -0.046 0.000 1.054 389 V CB 2.018 33.908 31.823 0.111 0.000 1.085 389 V HN 0.732 nan 8.190 nan 0.000 0.446 390 K N 0.281 120.524 120.400 -0.263 0.000 2.270 390 K HA 0.360 4.680 4.320 0.000 0.000 0.276 390 K C 1.428 177.948 176.600 -0.133 0.000 1.023 390 K CA 0.550 56.765 56.287 -0.119 0.000 0.955 390 K CB 1.154 33.618 32.500 -0.060 0.000 0.975 390 K HN 1.060 nan 8.250 nan 0.000 0.471 391 G N 3.696 112.436 108.800 -0.099 0.000 2.649 391 G HA2 -0.332 3.628 3.960 0.000 0.000 0.220 391 G HA3 -0.332 3.628 3.960 0.000 0.000 0.220 391 G C 0.839 175.521 174.900 -0.362 0.000 1.189 391 G CA 1.244 46.074 45.100 -0.450 0.000 0.777 391 G HN 0.790 nan 8.290 nan 0.000 0.602 392 D N 0.549 120.791 120.400 -0.264 0.000 2.309 392 D HA -0.012 4.628 4.640 0.000 0.000 0.212 392 D C 1.851 178.045 176.300 -0.176 0.000 0.968 392 D CA 0.732 54.596 54.000 -0.226 0.000 0.882 392 D CB -0.133 40.505 40.800 -0.271 0.000 0.918 392 D HN 0.247 nan 8.370 nan 0.000 0.503 393 D N -0.519 119.787 120.400 -0.157 0.000 2.249 393 D HA -0.038 4.602 4.640 0.000 0.000 0.205 393 D C 2.211 178.464 176.300 -0.080 0.000 0.962 393 D CA 0.096 54.039 54.000 -0.095 0.000 0.860 393 D CB 0.018 40.795 40.800 -0.038 0.000 0.955 393 D HN 0.029 nan 8.370 nan 0.000 0.505 394 V N 2.201 122.038 119.914 -0.127 0.000 2.439 394 V HA -0.338 3.782 4.120 0.000 0.000 0.253 394 V C 2.362 178.423 176.094 -0.056 0.000 1.074 394 V CA 2.084 64.321 62.300 -0.105 0.000 1.076 394 V CB -0.545 31.137 31.823 -0.235 0.000 0.664 394 V HN 0.300 nan 8.190 nan 0.000 0.461 395 R N 0.227 120.684 120.500 -0.072 0.000 2.120 395 R HA -0.192 4.148 4.340 0.000 0.000 0.234 395 R C 2.081 178.366 176.300 -0.024 0.000 1.123 395 R CA 1.543 57.621 56.100 -0.037 0.000 0.975 395 R CB -0.597 29.676 30.300 -0.045 0.000 0.866 395 R HN 0.501 nan 8.270 nan 0.000 0.446 396 Q N 0.701 120.480 119.800 -0.035 0.000 2.439 396 Q HA 0.000 4.340 4.340 0.000 0.000 0.211 396 Q C 0.365 176.358 176.000 -0.013 0.000 0.978 396 Q CA 0.465 56.247 55.803 -0.036 0.000 0.897 396 Q CB 0.199 28.909 28.738 -0.047 0.000 0.956 396 Q HN 0.350 nan 8.270 nan 0.000 0.483 397 I N 0.806 121.393 120.570 0.028 0.000 3.184 397 I HA 0.267 4.437 4.170 0.000 0.000 0.311 397 I C 0.044 176.161 176.117 -0.001 0.000 1.243 397 I CA -0.023 61.330 61.300 0.087 0.000 1.393 397 I CB -1.214 36.901 38.000 0.193 0.000 1.471 397 I HN -0.097 nan 8.210 nan 0.000 0.540 398 A N 3.778 126.539 122.820 -0.098 0.000 2.556 398 A HA 0.864 5.184 4.320 0.000 0.000 0.294 398 A C -2.744 174.664 177.584 -0.293 0.000 1.091 398 A CA -1.279 50.581 52.037 -0.297 0.000 0.704 398 A CB 1.597 20.495 19.000 -0.170 0.000 1.300 398 A HN 0.058 nan 8.150 nan 0.000 0.406 399 P HA 0.359 nan 4.420 nan 0.000 0.267 399 P C 0.903 178.122 177.300 -0.136 0.000 1.200 399 P CA 1.887 64.847 63.100 -0.234 0.000 0.772 399 P CB 0.516 32.096 31.700 -0.199 0.000 0.855 400 G N 1.620 110.358 108.800 -0.103 0.000 2.512 400 G HA2 -0.152 3.808 3.960 0.000 0.000 0.254 400 G HA3 -0.152 3.808 3.960 0.000 0.000 0.254 400 G C -1.248 173.602 174.900 -0.084 0.000 1.199 400 G CA 0.002 45.058 45.100 -0.073 0.000 0.941 400 G HN 0.706 nan 8.290 nan 0.000 0.569 401 Q N -1.758 118.004 119.800 -0.064 0.000 3.062 401 Q HA -0.121 4.219 4.340 0.000 0.000 0.085 401 Q C 1.204 177.158 176.000 -0.077 0.000 1.615 401 Q CA 1.396 57.159 55.803 -0.066 0.000 0.328 401 Q CB -1.905 26.790 28.738 -0.071 0.000 0.592 401 Q HN 1.436 nan 8.270 nan 0.000 0.321 402 T N 0.639 115.152 114.554 -0.069 0.000 2.486 402 T HA 0.090 4.440 4.350 0.000 0.000 0.257 402 T C 1.034 175.669 174.700 -0.109 0.000 1.175 402 T CA 1.942 63.996 62.100 -0.077 0.000 1.207 402 T CB -0.316 68.514 68.868 -0.064 0.000 0.864 402 T HN 1.145 nan 8.240 nan 0.000 0.405 403 G N -1.858 106.872 108.800 -0.117 0.000 2.302 403 G HA2 0.309 4.269 3.960 0.000 0.000 0.264 403 G HA3 0.309 4.269 3.960 0.000 0.000 0.264 403 G C 0.121 174.920 174.900 -0.167 0.000 1.335 403 G CA 0.069 45.072 45.100 -0.161 0.000 0.982 403 G HN 0.887 nan 8.290 nan 0.000 0.473 404 V N -0.998 118.762 119.914 -0.258 0.000 0.476 404 V HA -0.254 3.866 4.120 0.000 0.000 0.092 404 V C 2.142 178.217 176.094 -0.033 0.000 2.421 404 V CA 2.111 64.310 62.300 -0.168 0.000 3.656 404 V CB -1.718 30.084 31.823 -0.035 0.000 0.936 404 V HN 1.009 nan 8.190 nan 0.000 0.982 405 I N 0.507 121.052 120.570 -0.041 0.000 2.480 405 I HA 0.077 4.247 4.170 0.000 0.000 0.251 405 I C 2.561 178.663 176.117 -0.025 0.000 1.124 405 I CA 2.182 63.481 61.300 -0.002 0.000 1.444 405 I CB -1.229 36.757 38.000 -0.022 0.000 1.098 405 I HN 0.550 nan 8.210 nan 0.000 0.428 406 A N 0.555 123.330 122.820 -0.074 0.000 1.897 406 A HA -0.159 4.162 4.320 0.000 0.000 0.215 406 A C 1.982 179.490 177.584 -0.126 0.000 1.181 406 A CA 1.558 53.536 52.037 -0.098 0.000 0.620 406 A CB -0.484 18.448 19.000 -0.112 0.000 0.821 406 A HN 0.298 nan 8.150 nan 0.000 0.443 407 D N -1.588 118.688 120.400 -0.206 0.000 2.144 407 D HA -0.089 4.551 4.640 0.000 0.000 0.200 407 D C 0.996 177.196 176.300 -0.167 0.000 0.978 407 D CA 1.379 55.181 54.000 -0.330 0.000 0.833 407 D CB -0.162 40.218 40.800 -0.701 0.000 0.961 407 D HN 0.732 nan 8.370 nan 0.000 0.470 408 Y N -1.027 119.283 120.300 0.016 0.000 2.527 408 Y HA 0.294 4.844 4.550 0.000 0.000 0.247 408 Y C 1.732 177.689 175.900 0.095 0.000 1.138 408 Y CA -0.518 57.604 58.100 0.036 0.000 1.228 408 Y CB 0.728 39.197 38.460 0.015 0.000 1.252 408 Y HN -0.113 nan 8.280 nan 0.000 0.531 409 N N -0.855 117.986 118.700 0.236 0.000 2.979 409 N HA 0.005 4.745 4.740 0.000 0.000 0.247 409 N C -1.068 174.605 175.510 0.273 0.000 1.012 409 N CA 0.304 53.516 53.050 0.271 0.000 1.061 409 N CB 0.912 39.535 38.487 0.226 0.000 1.677 409 N HN -0.014 nan 8.380 nan 0.000 0.558 410 Y N 1.754 121.992 120.300 -0.103 0.000 2.315 410 Y HA 0.380 4.930 4.550 0.000 0.000 0.324 410 Y C -1.403 174.340 175.900 -0.261 0.000 1.062 410 Y CA -0.853 57.050 58.100 -0.330 0.000 1.159 410 Y CB 1.079 39.118 38.460 -0.701 0.000 1.145 410 Y HN -0.238 nan 8.280 nan 0.000 0.442 411 K N 5.797 125.846 120.400 -0.585 0.000 2.307 411 K HA 0.466 4.786 4.320 0.000 0.000 0.263 411 K C -1.681 174.448 176.600 -0.785 0.000 0.973 411 K CA -0.563 55.421 56.287 -0.504 0.000 0.846 411 K CB 0.685 32.990 32.500 -0.324 0.000 1.100 411 K HN 0.643 nan 8.250 nan 0.000 0.438 412 L N 6.320 127.188 121.223 -0.592 0.000 2.436 412 L HA 0.439 4.779 4.340 0.000 0.000 0.265 412 L C -1.960 174.579 176.870 -0.551 0.000 1.168 412 L CA -1.855 52.630 54.840 -0.592 0.000 0.815 412 L CB 0.305 42.185 42.059 -0.298 0.000 1.109 412 L HN 0.670 nan 8.230 nan 0.000 0.462 413 P HA 0.142 nan 4.420 nan 0.000 0.281 413 P C -0.142 177.111 177.300 -0.079 0.000 1.249 413 P CA -0.448 62.430 63.100 -0.370 0.000 0.810 413 P CB 0.975 32.421 31.700 -0.423 0.000 1.008 414 D N 0.829 121.242 120.400 0.023 0.000 2.108 414 D HA -0.192 4.448 4.640 0.000 0.000 0.190 414 D C 1.144 177.521 176.300 0.128 0.000 0.995 414 D CA 1.955 56.003 54.000 0.080 0.000 0.834 414 D CB -0.215 40.652 40.800 0.112 0.000 0.967 414 D HN 0.487 nan 8.370 nan 0.000 0.446 415 D N -1.710 118.855 120.400 0.275 0.000 2.844 415 D HA 0.044 4.684 4.640 0.000 0.000 0.271 415 D C -0.202 176.159 176.300 0.103 0.000 1.386 415 D CA -0.314 53.702 54.000 0.026 0.000 1.053 415 D CB 0.021 40.626 40.800 -0.326 0.000 1.107 415 D HN -0.055 nan 8.370 nan 0.000 0.395 416 F N 1.377 121.357 119.950 0.051 0.000 2.216 416 F HA 0.023 4.550 4.527 0.000 0.000 0.442 416 F C 0.623 176.494 175.800 0.117 0.000 0.870 416 F CA 0.680 58.739 58.000 0.097 0.000 1.084 416 F CB -0.625 38.440 39.000 0.108 0.000 0.839 416 F HN 0.048 nan 8.300 nan 0.000 0.524 417 M N 0.993 120.785 119.600 0.320 0.000 2.918 417 M HA 0.413 4.893 4.480 0.000 0.000 0.272 417 M C 0.206 176.720 176.300 0.357 0.000 1.082 417 M CA -0.142 55.339 55.300 0.302 0.000 0.799 417 M CB 1.632 34.367 32.600 0.226 0.000 1.659 417 M HN 0.647 nan 8.290 nan 0.000 0.533 418 G N 0.528 109.537 108.800 0.349 0.000 3.267 418 G HA2 0.610 4.570 3.960 0.000 0.000 0.200 418 G HA3 0.610 4.570 3.960 0.000 0.000 0.200 418 G C -0.817 174.287 174.900 0.339 0.000 1.603 418 G CA -0.008 45.376 45.100 0.473 0.000 0.753 418 G HN 0.721 nan 8.290 nan 0.000 0.755 419 c N -0.700 118.019 118.600 0.198 0.000 2.595 419 c HA 0.829 5.399 4.570 0.000 0.000 0.338 419 c C -0.437 173.661 174.090 0.012 0.000 1.219 419 c CA -0.504 55.886 56.329 0.101 0.000 1.811 419 c CB 1.449 43.938 42.510 -0.034 0.000 2.313 419 c HN 0.352 nan 8.230 nan 0.000 0.499 420 V N 2.371 122.272 119.914 -0.023 0.000 2.569 420 V HA 0.504 4.624 4.120 0.000 0.000 0.301 420 V C -1.087 174.904 176.094 -0.172 0.000 1.044 420 V CA -0.228 62.047 62.300 -0.042 0.000 0.874 420 V CB 1.393 33.282 31.823 0.110 0.000 1.002 420 V HN 0.626 nan 8.190 nan 0.000 0.424 421 L N 4.518 125.619 121.223 -0.203 0.000 2.349 421 L HA 0.916 5.256 4.340 0.000 0.000 0.278 421 L C 0.227 177.150 176.870 0.088 0.000 0.996 421 L CA 0.028 54.755 54.840 -0.188 0.000 0.825 421 L CB 1.828 43.663 42.059 -0.374 0.000 1.243 421 L HN 0.798 nan 8.230 nan 0.000 0.412 422 A N 3.083 126.024 122.820 0.201 0.000 2.386 422 A HA 1.031 5.351 4.320 0.000 0.000 0.308 422 A C -1.807 176.086 177.584 0.515 0.000 1.128 422 A CA -0.449 51.721 52.037 0.221 0.000 0.789 422 A CB 1.726 20.755 19.000 0.049 0.000 1.325 422 A HN 0.706 nan 8.150 nan 0.000 0.437 423 W N 0.625 121.968 121.300 0.073 0.000 3.464 423 W HA 0.344 5.004 4.660 0.000 0.000 0.292 423 W C -1.449 174.813 176.519 -0.430 0.000 1.262 423 W CA -1.251 56.005 57.345 -0.149 0.000 1.202 423 W CB 0.514 29.643 29.460 -0.552 0.000 1.334 423 W HN 0.696 nan 8.180 nan 0.000 0.561 424 N N 1.800 120.246 118.700 -0.424 0.000 2.470 424 N HA 0.156 4.896 4.740 0.000 0.000 0.268 424 N C 0.478 175.654 175.510 -0.556 0.000 1.136 424 N CA 0.844 53.326 53.050 -0.946 0.000 0.961 424 N CB 1.243 39.371 38.487 -0.598 0.000 1.067 424 N HN 0.497 nan 8.380 nan 0.000 0.468 425 T N 0.771 114.902 114.554 -0.704 0.000 3.296 425 T HA 0.168 4.518 4.350 0.000 0.000 0.285 425 T C 1.416 175.890 174.700 -0.376 0.000 1.014 425 T CA -0.548 61.275 62.100 -0.461 0.000 0.920 425 T CB 0.165 68.663 68.868 -0.615 0.000 1.143 425 T HN 0.479 nan 8.240 nan 0.000 0.522 426 R N 2.742 123.032 120.500 -0.350 0.000 2.113 426 R HA -0.206 4.134 4.340 0.000 0.000 0.244 426 R C 2.030 178.251 176.300 -0.132 0.000 1.142 426 R CA 2.465 58.425 56.100 -0.234 0.000 0.953 426 R CB -0.417 29.789 30.300 -0.157 0.000 0.860 426 R HN 0.674 nan 8.270 nan 0.000 0.438 427 N N 0.623 119.267 118.700 -0.093 0.000 2.223 427 N HA -0.168 4.572 4.740 0.000 0.000 0.185 427 N C 1.718 177.211 175.510 -0.028 0.000 1.016 427 N CA 1.454 54.480 53.050 -0.040 0.000 0.863 427 N CB -0.314 38.164 38.487 -0.015 0.000 0.983 427 N HN 0.267 nan 8.380 nan 0.000 0.429 428 I N 1.111 121.651 120.570 -0.050 0.000 2.512 428 I HA -0.012 4.158 4.170 0.000 0.000 0.247 428 I C 0.685 176.789 176.117 -0.021 0.000 1.094 428 I CA 0.891 62.178 61.300 -0.021 0.000 1.427 428 I CB -0.785 37.211 38.000 -0.008 0.000 1.149 428 I HN -0.009 nan 8.210 nan 0.000 0.438 429 D N 1.232 121.569 120.400 -0.106 0.000 2.342 429 D HA 0.368 5.008 4.640 0.000 0.000 0.221 429 D C 0.395 176.680 176.300 -0.026 0.000 1.101 429 D CA 0.264 54.229 54.000 -0.059 0.000 0.837 429 D CB 0.960 41.567 40.800 -0.322 0.000 0.938 429 D HN 0.178 nan 8.370 nan 0.000 0.508 430 A N 0.253 123.050 122.820 -0.037 0.000 2.498 430 A HA 0.667 4.987 4.320 0.000 0.000 0.298 430 A C -0.070 177.521 177.584 0.012 0.000 1.075 430 A CA -0.604 51.443 52.037 0.017 0.000 0.714 430 A CB 1.646 20.650 19.000 0.006 0.000 1.299 430 A HN 0.022 nan 8.150 nan 0.000 0.407 431 T N -1.684 112.870 114.554 -0.001 0.000 2.930 431 T HA 0.545 4.895 4.350 0.000 0.000 0.290 431 T C 0.905 175.617 174.700 0.020 0.000 1.052 431 T CA 0.126 62.227 62.100 0.002 0.000 1.017 431 T CB 1.316 70.179 68.868 -0.008 0.000 1.137 431 T HN 1.142 nan 8.240 nan 0.000 0.511 432 S N -0.186 115.545 115.700 0.051 0.000 2.547 432 S HA -0.037 4.433 4.470 0.000 0.000 0.235 432 S C 1.639 176.311 174.600 0.120 0.000 0.980 432 S CA 0.847 59.106 58.200 0.098 0.000 0.941 432 S CB -0.636 62.609 63.200 0.076 0.000 0.763 432 S HN 0.806 nan 8.310 nan 0.000 0.532 433 T N 0.944 115.527 114.554 0.048 0.000 3.040 433 T HA 0.487 4.837 4.350 0.000 0.000 0.252 433 T C 0.635 175.292 174.700 -0.071 0.000 1.064 433 T CA 0.938 63.068 62.100 0.050 0.000 1.110 433 T CB -0.269 68.621 68.868 0.036 0.000 0.921 433 T HN 0.869 nan 8.240 nan 0.000 0.480 434 G N 1.570 110.139 108.800 -0.384 0.000 3.014 434 G HA2 0.061 4.021 3.960 0.000 0.000 0.683 434 G HA3 0.061 4.021 3.960 0.000 0.000 0.683 434 G C -1.199 173.480 174.900 -0.369 0.000 1.271 434 G CA -0.789 43.733 45.100 -0.963 0.000 0.843 434 G HN 0.424 nan 8.290 nan 0.000 0.612 435 N N 0.387 118.845 118.700 -0.404 0.000 2.399 435 N HA 0.661 5.401 4.740 0.000 0.000 0.280 435 N C -0.335 175.094 175.510 -0.135 0.000 1.008 435 N CA -0.918 52.083 53.050 -0.083 0.000 0.894 435 N CB 1.049 39.582 38.487 0.077 0.000 1.273 435 N HN 0.468 nan 8.380 nan 0.000 0.486 436 Y N 1.653 121.971 120.300 0.029 0.000 2.682 436 Y HA 0.350 4.900 4.550 0.000 0.000 0.251 436 Y C 1.093 177.022 175.900 0.049 0.000 1.172 436 Y CA -0.458 57.666 58.100 0.038 0.000 1.186 436 Y CB 0.417 38.877 38.460 -0.001 0.000 1.216 436 Y HN 0.551 nan 8.280 nan 0.000 0.540 437 N N -0.153 118.622 118.700 0.125 0.000 2.396 437 N HA -0.124 4.616 4.740 0.000 0.000 0.180 437 N C -0.476 174.991 175.510 -0.071 0.000 1.028 437 N CA 0.835 53.858 53.050 -0.046 0.000 0.893 437 N CB -0.120 38.235 38.487 -0.219 0.000 0.967 437 N HN 0.308 nan 8.380 nan 0.000 0.440 438 Y N 1.833 122.298 120.300 0.275 0.000 2.404 438 Y HA 0.171 4.721 4.550 0.000 0.000 0.344 438 Y C 0.750 176.892 175.900 0.404 0.000 0.995 438 Y CA -0.319 58.014 58.100 0.390 0.000 1.201 438 Y CB 0.690 39.489 38.460 0.566 0.000 1.151 438 Y HN -0.329 nan 8.280 nan 0.000 0.517 439 K N 4.355 125.048 120.400 0.489 0.000 2.118 439 K HA 0.475 4.795 4.320 0.000 0.000 0.254 439 K C -1.131 175.738 176.600 0.449 0.000 0.961 439 K CA -0.938 55.565 56.287 0.359 0.000 0.876 439 K CB 2.141 34.862 32.500 0.369 0.000 1.077 439 K HN 0.720 nan 8.250 nan 0.000 0.440 440 Y N -2.048 118.296 120.300 0.073 0.000 2.562 440 Y HA 0.494 5.044 4.550 0.000 0.000 0.345 440 Y C -0.759 175.171 175.900 0.050 0.000 1.045 440 Y CA -1.400 56.754 58.100 0.090 0.000 1.028 440 Y CB 1.364 39.749 38.460 -0.126 0.000 1.297 440 Y HN 0.511 nan 8.280 nan 0.000 0.463 441 R N 2.571 123.159 120.500 0.147 0.000 2.254 441 R HA 0.259 4.599 4.340 0.000 0.000 0.318 441 R C -0.925 175.489 176.300 0.190 0.000 1.031 441 R CA -0.479 55.618 56.100 -0.006 0.000 0.905 441 R CB 0.442 30.721 30.300 -0.034 0.000 1.050 441 R HN 1.022 nan 8.270 nan 0.000 0.456 442 Y N 3.209 123.442 120.300 -0.112 0.000 2.500 442 Y HA 0.424 4.974 4.550 0.000 0.000 0.246 442 Y C -1.078 174.685 175.900 -0.228 0.000 1.146 442 Y CA -0.684 57.443 58.100 0.046 0.000 1.230 442 Y CB 0.665 39.157 38.460 0.054 0.000 1.214 442 Y HN 0.239 nan 8.280 nan 0.000 0.526 443 L N 2.206 122.782 121.223 -1.079 0.000 2.455 443 L HA 0.688 5.028 4.340 0.000 0.000 0.264 443 L C -0.830 175.132 176.870 -1.514 0.000 0.968 443 L CA -1.018 52.903 54.840 -1.532 0.000 0.827 443 L CB 2.698 43.509 42.059 -2.080 0.000 1.317 443 L HN 0.189 nan 8.230 nan 0.000 0.407 444 R N 0.742 120.422 120.500 -1.366 0.000 2.728 444 R HA 0.270 4.611 4.340 0.000 0.000 0.259 444 R C -1.632 174.487 176.300 -0.300 0.000 1.057 444 R CA -0.759 54.923 56.100 -0.695 0.000 0.908 444 R CB 1.257 31.099 30.300 -0.763 0.000 1.259 444 R HN 0.623 nan 8.270 nan 0.000 0.472 445 H N 2.037 121.193 119.070 0.142 0.000 2.969 445 H HA 0.315 4.871 4.556 0.000 0.000 0.269 445 H C 0.514 175.903 175.328 0.102 0.000 1.223 445 H CA 0.961 57.082 56.048 0.121 0.000 1.400 445 H CB 0.807 30.599 29.762 0.050 0.000 1.500 445 H HN 0.934 nan 8.280 nan 0.000 0.486 446 G N 2.999 111.930 108.800 0.218 0.000 2.721 446 G HA2 -0.198 3.762 3.960 0.000 0.000 0.686 446 G HA3 -0.198 3.762 3.960 0.000 0.000 0.686 446 G C -0.341 174.693 174.900 0.224 0.000 1.236 446 G CA -0.924 44.287 45.100 0.185 0.000 0.786 446 G HN 0.539 nan 8.290 nan 0.000 0.616 447 K N 0.958 121.461 120.400 0.171 0.000 2.132 447 K HA 0.608 4.928 4.320 0.000 0.000 0.240 447 K C 0.951 177.615 176.600 0.106 0.000 1.036 447 K CA -0.495 55.877 56.287 0.141 0.000 0.888 447 K CB 0.754 33.261 32.500 0.011 0.000 1.071 447 K HN 0.438 nan 8.250 nan 0.000 0.502 448 L N 0.949 122.220 121.223 0.081 0.000 2.456 448 L HA 0.286 4.626 4.340 0.000 0.000 0.257 448 L C 0.738 177.598 176.870 -0.017 0.000 1.162 448 L CA -0.705 54.166 54.840 0.051 0.000 0.808 448 L CB 0.517 42.614 42.059 0.063 0.000 1.136 448 L HN 0.449 nan 8.230 nan 0.000 0.466 449 R N 0.933 121.419 120.500 -0.024 0.000 2.500 449 R HA 0.326 4.666 4.340 0.000 0.000 0.277 449 R C -2.340 173.868 176.300 -0.153 0.000 1.026 449 R CA -1.860 54.192 56.100 -0.079 0.000 1.058 449 R CB 0.343 30.613 30.300 -0.050 0.000 1.078 449 R HN 0.283 nan 8.270 nan 0.000 0.509 450 P HA -0.120 nan 4.420 nan 0.000 0.260 450 P C -0.502 176.545 177.300 -0.422 0.000 1.172 450 P CA 0.901 63.672 63.100 -0.548 0.000 0.760 450 P CB -0.015 31.294 31.700 -0.652 0.000 0.773 451 F N -1.466 118.329 119.950 -0.259 0.000 2.825 451 F HA -0.266 4.261 4.527 0.000 0.000 0.358 451 F C 1.079 176.996 175.800 0.195 0.000 0.639 451 F CA 0.317 58.249 58.000 -0.114 0.000 1.153 451 F CB -1.315 37.629 39.000 -0.094 0.000 1.610 451 F HN 0.346 nan 8.300 nan 0.000 0.305 452 E N 1.507 121.843 120.200 0.227 0.000 2.408 452 E HA 0.366 4.716 4.350 0.000 0.000 0.259 452 E C 0.264 177.092 176.600 0.380 0.000 1.110 452 E CA -0.407 56.130 56.400 0.229 0.000 0.929 452 E CB 0.843 30.610 29.700 0.111 0.000 0.971 452 E HN 0.266 nan 8.360 nan 0.000 0.438 453 R N 2.251 122.895 120.500 0.240 0.000 2.510 453 R HA 0.135 4.475 4.340 0.000 0.000 0.294 453 R C -1.810 174.555 176.300 0.108 0.000 1.056 453 R CA -0.562 55.647 56.100 0.182 0.000 0.918 453 R CB 1.029 31.228 30.300 -0.168 0.000 1.187 453 R HN 0.381 nan 8.270 nan 0.000 0.437 454 D N 5.411 125.915 120.400 0.173 0.000 2.392 454 D HA 0.185 4.825 4.640 0.000 0.000 0.228 454 D C 0.473 176.893 176.300 0.200 0.000 1.074 454 D CA -0.450 53.636 54.000 0.144 0.000 0.838 454 D CB 1.216 42.092 40.800 0.126 0.000 1.067 454 D HN 0.473 nan 8.370 nan 0.000 0.511 455 I N 1.942 122.603 120.570 0.150 0.000 3.968 455 I HA -0.011 4.159 4.170 0.000 0.000 0.328 455 I C 0.946 177.157 176.117 0.156 0.000 1.290 455 I CA 0.183 61.615 61.300 0.220 0.000 1.163 455 I CB -0.885 37.175 38.000 0.099 0.000 1.024 455 I HN 0.287 nan 8.210 nan 0.000 0.413 456 S N 1.272 117.017 115.700 0.075 0.000 2.585 456 S HA 0.185 4.655 4.470 0.000 0.000 0.273 456 S C 0.251 174.847 174.600 -0.007 0.000 1.339 456 S CA -0.377 57.846 58.200 0.038 0.000 1.028 456 S CB 1.200 64.419 63.200 0.032 0.000 0.906 456 S HN 0.333 nan 8.310 nan 0.000 0.528 457 N N 1.448 120.165 118.700 0.027 0.000 2.750 457 N HA 0.377 5.117 4.740 0.000 0.000 0.253 457 N C -1.814 173.792 175.510 0.159 0.000 1.408 457 N CA -0.356 52.728 53.050 0.057 0.000 0.780 457 N CB 0.955 39.465 38.487 0.038 0.000 1.191 457 N HN 0.484 nan 8.380 nan 0.000 0.511 458 V N 2.944 122.911 119.914 0.088 0.000 2.495 458 V HA 0.573 4.693 4.120 0.000 0.000 0.298 458 V C -1.945 174.097 176.094 -0.088 0.000 1.031 458 V CA -1.886 60.431 62.300 0.028 0.000 0.871 458 V CB 1.886 33.714 31.823 0.008 0.000 0.988 458 V HN 0.462 nan 8.190 nan 0.000 0.432 459 P HA 0.052 nan 4.420 nan 0.000 0.265 459 P C -1.108 176.071 177.300 -0.201 0.000 1.187 459 P CA 0.341 63.121 63.100 -0.535 0.000 0.766 459 P CB 0.180 31.425 31.700 -0.759 0.000 0.820 460 F N 2.187 121.960 119.950 -0.294 0.000 2.495 460 F HA 0.579 5.106 4.527 0.000 0.000 0.327 460 F C -0.314 175.427 175.800 -0.097 0.000 1.103 460 F CA -0.356 57.548 58.000 -0.160 0.000 0.949 460 F CB 1.571 40.450 39.000 -0.202 0.000 1.142 460 F HN 0.178 nan 8.300 nan 0.000 0.457 461 S N 6.436 121.767 115.700 -0.615 0.000 2.571 461 S HA 0.466 4.936 4.470 0.000 0.000 0.284 461 S C -2.287 171.990 174.600 -0.538 0.000 1.128 461 S CA -1.628 56.341 58.200 -0.385 0.000 0.970 461 S CB 1.800 64.857 63.200 -0.237 0.000 1.039 461 S HN 0.490 nan 8.310 nan 0.000 0.485 462 P HA 0.075 nan 4.420 nan 0.000 0.244 462 P C -0.325 176.993 177.300 0.030 0.000 1.211 462 P CA 0.706 63.806 63.100 -0.000 0.000 0.760 462 P CB -0.617 31.188 31.700 0.174 0.000 0.961 463 D N -2.596 117.761 120.400 -0.073 0.000 2.837 463 D HA 0.381 5.021 4.640 0.000 0.000 0.340 463 D C 0.962 177.138 176.300 -0.206 0.000 1.451 463 D CA -0.380 53.561 54.000 -0.100 0.000 0.798 463 D CB 0.069 40.829 40.800 -0.067 0.000 1.169 463 D HN 0.090 nan 8.370 nan 0.000 0.449 464 G N 1.105 109.687 108.800 -0.364 0.000 2.528 464 G HA2 -0.294 3.666 3.960 0.000 0.000 0.262 464 G HA3 -0.294 3.666 3.960 0.000 0.000 0.262 464 G C -0.502 174.234 174.900 -0.273 0.000 1.200 464 G CA -0.263 44.581 45.100 -0.427 0.000 0.951 464 G HN 0.583 nan 8.290 nan 0.000 0.566 465 K N -0.506 119.768 120.400 -0.209 0.000 7.179 465 K HA -0.117 4.203 4.320 0.000 0.000 0.702 465 K C -2.235 174.271 176.600 -0.157 0.000 2.556 465 K CA 0.489 56.681 56.287 -0.158 0.000 1.884 465 K CB -0.679 31.737 32.500 -0.139 0.000 2.172 465 K HN 0.739 nan 8.250 nan 0.000 0.261 466 P HA 0.023 nan 4.420 nan 0.000 0.269 466 P C -0.373 176.843 177.300 -0.139 0.000 1.211 466 P CA -0.302 62.724 63.100 -0.123 0.000 0.781 466 P CB 0.612 32.255 31.700 -0.095 0.000 0.877 467 c N 0.754 119.260 118.600 -0.156 0.000 2.609 467 c HA 0.528 5.098 4.570 0.000 0.000 0.313 467 c C -0.487 173.488 174.090 -0.190 0.000 1.175 467 c CA 0.019 56.234 56.329 -0.190 0.000 1.434 467 c CB 1.362 43.725 42.510 -0.246 0.000 2.005 467 c HN 0.626 nan 8.230 nan 0.000 0.471 468 T N 5.055 119.506 114.554 -0.171 0.000 3.133 468 T HA 0.308 4.658 4.350 0.000 0.000 0.368 468 T C -2.624 171.996 174.700 -0.134 0.000 1.190 468 T CA -0.566 61.450 62.100 -0.140 0.000 1.282 468 T CB 0.715 69.533 68.868 -0.083 0.000 1.042 468 T HN 0.576 nan 8.240 nan 0.000 0.536 469 P HA 0.197 nan 4.420 nan 0.000 0.268 469 P C -1.912 175.379 177.300 -0.014 0.000 1.208 469 P CA -0.928 62.104 63.100 -0.113 0.000 0.777 469 P CB 0.156 31.776 31.700 -0.133 0.000 0.875 470 P HA 0.081 nan 4.420 nan 0.000 0.244 470 P C 0.361 177.627 177.300 -0.055 0.000 1.211 470 P CA 0.208 63.306 63.100 -0.004 0.000 0.760 470 P CB -0.291 31.418 31.700 0.014 0.000 0.961 471 A N 0.253 123.019 122.820 -0.090 0.000 2.583 471 A HA 0.069 4.389 4.320 0.000 0.000 0.231 471 A C 0.196 177.680 177.584 -0.167 0.000 1.065 471 A CA -0.015 51.953 52.037 -0.116 0.000 0.760 471 A CB -0.440 18.484 19.000 -0.127 0.000 1.001 471 A HN 0.190 nan 8.150 nan 0.000 0.509 472 L N 1.404 122.544 121.223 -0.139 0.000 2.416 472 L HA 0.247 4.587 4.340 0.000 0.000 0.272 472 L C 0.734 177.465 176.870 -0.231 0.000 1.161 472 L CA 0.251 54.998 54.840 -0.155 0.000 0.845 472 L CB -0.146 41.868 42.059 -0.075 0.000 1.119 472 L HN 0.849 nan 8.230 nan 0.000 0.464 473 N N -0.344 118.141 118.700 -0.359 0.000 2.909 473 N HA -0.185 4.555 4.740 0.000 0.000 0.242 473 N C -0.693 174.493 175.510 -0.540 0.000 0.975 473 N CA 0.968 53.795 53.050 -0.373 0.000 0.921 473 N CB -1.689 36.746 38.487 -0.085 0.000 1.112 473 N HN 0.560 nan 8.380 nan 0.000 0.581 474 c N 0.988 119.181 118.600 -0.678 0.000 2.329 474 c HA 0.672 5.242 4.570 0.000 0.000 0.329 474 c C -0.041 173.610 174.090 -0.732 0.000 1.275 474 c CA -0.475 55.532 56.329 -0.537 0.000 1.726 474 c CB -0.505 41.778 42.510 -0.377 0.000 2.291 474 c HN 0.298 nan 8.230 nan 0.000 0.514 475 Y N -0.441 119.796 120.300 -0.104 0.000 2.581 475 Y HA 0.432 4.982 4.550 0.000 0.000 0.345 475 Y C -0.555 175.214 175.900 -0.218 0.000 1.036 475 Y CA -0.968 57.080 58.100 -0.088 0.000 1.042 475 Y CB 0.813 39.288 38.460 0.025 0.000 1.289 475 Y HN 0.684 nan 8.280 nan 0.000 0.471 476 W N 4.258 125.642 121.300 0.139 0.000 2.335 476 W HA 0.328 4.989 4.660 0.000 0.000 0.306 476 W C -1.640 174.814 176.519 -0.109 0.000 1.216 476 W CA -1.581 55.771 57.345 0.012 0.000 1.237 476 W CB 0.683 30.146 29.460 0.005 0.000 1.243 476 W HN 0.348 nan 8.180 nan 0.000 0.493 477 P HA -0.079 nan 4.420 nan 0.000 0.230 477 P C 0.025 177.132 177.300 -0.322 0.000 1.158 477 P CA 1.078 63.915 63.100 -0.438 0.000 0.769 477 P CB 0.610 32.081 31.700 -0.381 0.000 0.807 478 L N 0.486 121.634 121.223 -0.126 0.000 2.282 478 L HA 0.337 4.677 4.340 0.000 0.000 0.288 478 L C 0.328 177.097 176.870 -0.169 0.000 1.033 478 L CA -0.568 54.144 54.840 -0.214 0.000 0.807 478 L CB 0.811 42.696 42.059 -0.290 0.000 1.209 478 L HN -0.169 nan 8.230 nan 0.000 0.423 479 N N 1.197 119.625 118.700 -0.453 0.000 2.384 479 N HA 0.348 5.088 4.740 0.000 0.000 0.301 479 N C -1.203 174.033 175.510 -0.456 0.000 1.133 479 N CA -0.649 52.080 53.050 -0.536 0.000 0.853 479 N CB 1.749 39.715 38.487 -0.869 0.000 1.241 479 N HN 0.425 nan 8.380 nan 0.000 0.502 480 D N -0.013 120.305 120.400 -0.137 0.000 2.210 480 D HA 0.196 4.836 4.640 0.000 0.000 0.249 480 D C 0.500 176.894 176.300 0.158 0.000 1.078 480 D CA -0.139 53.915 54.000 0.089 0.000 0.875 480 D CB 1.019 41.966 40.800 0.245 0.000 1.175 480 D HN 0.473 nan 8.370 nan 0.000 0.440 481 Y N 1.779 122.128 120.300 0.082 0.000 2.220 481 Y HA 0.044 4.594 4.550 0.000 0.000 0.291 481 Y C 1.644 177.241 175.900 -0.506 0.000 1.129 481 Y CA 0.852 58.809 58.100 -0.239 0.000 1.161 481 Y CB 0.230 38.256 38.460 -0.724 0.000 0.997 481 Y HN 0.670 nan 8.280 nan 0.000 0.522 482 G N 0.866 109.319 108.800 -0.577 0.000 2.438 482 G HA2 -0.308 3.652 3.960 0.000 0.000 0.272 482 G HA3 -0.308 3.652 3.960 0.000 0.000 0.272 482 G C -0.748 173.941 174.900 -0.351 0.000 0.991 482 G CA -0.265 44.255 45.100 -0.967 0.000 1.348 482 G HN 0.305 nan 8.290 nan 0.000 0.483 483 F N 1.534 121.367 119.950 -0.195 0.000 2.388 483 F HA 0.593 5.120 4.527 0.000 0.000 0.358 483 F C 0.264 176.025 175.800 -0.065 0.000 1.122 483 F CA -1.069 56.923 58.000 -0.014 0.000 1.056 483 F CB 1.305 40.266 39.000 -0.065 0.000 1.155 483 F HN 0.279 nan 8.300 nan 0.000 0.461 484 Y N 0.974 121.352 120.300 0.131 0.000 2.446 484 Y HA 0.252 4.802 4.550 0.000 0.000 0.345 484 Y C 1.352 177.286 175.900 0.057 0.000 0.984 484 Y CA -1.637 56.505 58.100 0.070 0.000 1.058 484 Y CB 1.244 39.730 38.460 0.043 0.000 1.220 484 Y HN 0.509 nan 8.280 nan 0.000 0.455 485 T N -0.342 114.321 114.554 0.182 0.000 2.649 485 T HA -0.244 4.106 4.350 0.000 0.000 0.268 485 T C 1.705 176.463 174.700 0.097 0.000 1.036 485 T CA 2.646 64.808 62.100 0.102 0.000 1.157 485 T CB -0.388 68.526 68.868 0.077 0.000 0.861 485 T HN 0.898 nan 8.240 nan 0.000 0.445 486 T N 0.673 115.295 114.554 0.115 0.000 3.055 486 T HA 0.024 4.374 4.350 0.000 0.000 0.265 486 T C 1.326 176.048 174.700 0.037 0.000 1.111 486 T CA 0.756 62.892 62.100 0.061 0.000 1.118 486 T CB -0.870 68.023 68.868 0.043 0.000 0.909 486 T HN 0.644 nan 8.240 nan 0.000 0.501 487 T N 0.324 114.914 114.554 0.060 0.000 2.680 487 T HA 0.456 4.806 4.350 0.000 0.000 0.314 487 T C 0.926 175.671 174.700 0.075 0.000 1.045 487 T CA -0.289 61.833 62.100 0.037 0.000 1.025 487 T CB 0.311 69.241 68.868 0.103 0.000 1.000 487 T HN 0.383 nan 8.240 nan 0.000 0.535 488 G N 0.051 108.908 108.800 0.095 0.000 2.606 488 G HA2 0.400 4.360 3.960 0.000 0.000 0.252 488 G HA3 0.400 4.360 3.960 0.000 0.000 0.252 488 G C 1.173 176.187 174.900 0.190 0.000 1.206 488 G CA -0.875 44.308 45.100 0.137 0.000 0.861 488 G HN 0.731 nan 8.290 nan 0.000 0.561 489 I N 1.451 122.108 120.570 0.146 0.000 2.264 489 I HA -0.154 4.016 4.170 0.000 0.000 0.248 489 I C 2.811 179.031 176.117 0.172 0.000 1.111 489 I CA 1.796 63.190 61.300 0.157 0.000 1.382 489 I CB -1.329 36.747 38.000 0.127 0.000 1.060 489 I HN 0.602 nan 8.210 nan 0.000 0.418 490 G N -0.802 108.067 108.800 0.116 0.000 2.509 490 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 490 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 490 G C 1.226 176.061 174.900 -0.109 0.000 1.124 490 G CA 0.258 45.342 45.100 -0.027 0.000 0.776 490 G HN 0.390 nan 8.290 nan 0.000 0.547 491 Y N 0.172 120.525 120.300 0.088 0.000 2.507 491 Y HA 0.325 4.875 4.550 0.000 0.000 0.254 491 Y C 1.376 177.395 175.900 0.199 0.000 1.171 491 Y CA -0.487 57.693 58.100 0.134 0.000 1.238 491 Y CB 0.391 38.914 38.460 0.104 0.000 1.148 491 Y HN 0.148 nan 8.280 nan 0.000 0.525 492 Q N 1.959 121.901 119.800 0.237 0.000 2.227 492 Q HA 0.256 4.596 4.340 0.000 0.000 0.245 492 Q C -2.454 173.401 176.000 -0.242 0.000 0.926 492 Q CA -2.263 53.565 55.803 0.041 0.000 0.895 492 Q CB 0.834 29.563 28.738 -0.015 0.000 1.230 492 Q HN -0.023 nan 8.270 nan 0.000 0.450 493 P HA 0.061 nan 4.420 nan 0.000 0.275 493 P C -1.514 175.223 177.300 -0.939 0.000 1.227 493 P CA 0.106 62.344 63.100 -1.436 0.000 0.781 493 P CB 0.397 30.877 31.700 -2.033 0.000 0.906 494 Y N 1.372 121.218 120.300 -0.757 0.000 2.326 494 Y HA 0.337 4.887 4.550 0.000 0.000 0.329 494 Y C 1.008 176.439 175.900 -0.782 0.000 0.973 494 Y CA -0.616 57.093 58.100 -0.653 0.000 1.162 494 Y CB 1.838 40.044 38.460 -0.424 0.000 1.147 494 Y HN 0.116 nan 8.280 nan 0.000 0.456 495 R N 2.779 122.612 120.500 -1.112 0.000 2.370 495 R HA 0.423 4.763 4.340 0.000 0.000 0.309 495 R C -0.938 174.729 176.300 -1.056 0.000 1.059 495 R CA -0.316 54.961 56.100 -1.373 0.000 0.981 495 R CB 0.634 29.514 30.300 -2.367 0.000 0.972 495 R HN 0.316 nan 8.270 nan 0.000 0.437 496 V N 4.064 123.593 119.914 -0.642 0.000 2.581 496 V HA 0.414 4.534 4.120 0.000 0.000 0.303 496 V C -0.171 175.582 176.094 -0.568 0.000 1.041 496 V CA -0.769 61.196 62.300 -0.559 0.000 0.907 496 V CB 2.224 33.652 31.823 -0.657 0.000 0.994 496 V HN 0.416 nan 8.190 nan 0.000 0.442 497 V N 4.468 124.168 119.914 -0.357 0.000 2.525 497 V HA 0.450 4.570 4.120 0.000 0.000 0.299 497 V C -0.501 175.420 176.094 -0.289 0.000 1.034 497 V CA -0.604 61.485 62.300 -0.350 0.000 0.863 497 V CB 1.993 33.559 31.823 -0.428 0.000 0.999 497 V HN 0.590 nan 8.190 nan 0.000 0.423 498 V N 6.313 126.065 119.914 -0.270 0.000 2.347 498 V HA 0.460 4.580 4.120 0.000 0.000 0.280 498 V C -0.089 175.967 176.094 -0.065 0.000 1.021 498 V CA -0.453 61.782 62.300 -0.107 0.000 0.847 498 V CB 1.472 33.312 31.823 0.028 0.000 0.990 498 V HN 0.644 nan 8.190 nan 0.000 0.444 499 L N 4.198 125.360 121.223 -0.101 0.000 2.275 499 L HA 0.560 4.900 4.340 0.000 0.000 0.288 499 L C 0.264 176.910 176.870 -0.372 0.000 1.046 499 L CA 0.096 54.807 54.840 -0.215 0.000 0.805 499 L CB 1.477 43.386 42.059 -0.251 0.000 1.193 499 L HN 0.580 nan 8.230 nan 0.000 0.426 500 S N 2.690 118.158 115.700 -0.386 0.000 2.482 500 S HA 0.700 5.170 4.470 0.000 0.000 0.303 500 S C -0.781 173.576 174.600 -0.403 0.000 1.091 500 S CA -0.478 57.565 58.200 -0.263 0.000 1.057 500 S CB 1.226 64.412 63.200 -0.023 0.000 1.031 500 S HN 0.260 nan 8.310 nan 0.000 0.485 501 F N 1.890 121.951 119.950 0.186 0.000 2.482 501 F HA 0.467 4.994 4.527 0.000 0.000 0.331 501 F C 0.662 176.561 175.800 0.165 0.000 1.115 501 F CA -0.870 57.213 58.000 0.139 0.000 0.955 501 F CB 1.535 40.599 39.000 0.108 0.000 1.136 501 F HN 0.609 nan 8.300 nan 0.000 0.452 502 E N 0.000 120.388 120.200 0.313 0.000 2.725 502 E HA 0.000 4.350 4.350 0.000 0.000 0.291 502 E CA 0.000 56.548 56.400 0.246 0.000 0.976 502 E CB 0.000 29.838 29.700 0.230 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440