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 3lvu_1_B DATA FIRST_RESID 312 DATA SEQUENCE NAGXTGFVIN TRRAPFDDWR LREALLLAFN FEFINDTVTG GVXPRITSYF DATA SEQUENCE SGTDLAYRPG TASGREAELL APFAADLPPG TLEGYALPQG DGTARNRTNL DATA SEQUENCE RRAAQFLEQA GFRIEQGQLL GPDGAPLALR FLLRQGDSDX QTVLEIYTRA DATA SEQUENCE LERLGIAAQI EKVDNAQYTA RVAELDFDLT PFRRDLSLSP GNEQRLYWGS DATA SEQUENCE HSAGQPGTRN LXGAASPAID AXIDRXLAAT TEDELTAATR ALDRVLTAGR DATA SEQUENCE YVIPIWR 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 312 N HA 0.000 nan 4.740 nan 0.000 0.220 312 N C 0.000 175.537 175.510 0.045 0.000 1.280 312 N CA 0.000 53.075 53.050 0.042 0.000 0.885 312 N CB 0.000 38.498 38.487 0.019 0.000 1.341 313 A N -0.768 122.071 122.820 0.030 0.000 2.602 313 A HA 1.047 5.367 4.320 0.000 0.000 0.290 313 A C -0.138 177.399 177.584 -0.078 0.000 1.114 313 A CA -0.154 51.879 52.037 -0.006 0.000 0.683 313 A CB 1.035 20.068 19.000 0.055 0.000 1.281 313 A HN 2.065 nan 8.150 nan 0.000 0.416 317 G N 1.486 110.041 108.800 -0.408 0.000 2.399 317 G HA2 0.461 4.421 3.960 0.000 0.000 0.256 317 G HA3 0.461 4.421 3.960 0.000 0.000 0.256 317 G C -2.258 172.145 174.900 -0.828 0.000 1.236 317 G CA -0.778 43.898 45.100 -0.707 0.000 0.914 317 G HN 0.525 nan 8.290 nan 0.000 0.482 318 F N 0.845 120.709 119.950 -0.144 0.000 2.388 318 F HA 0.621 5.148 4.527 0.000 0.000 0.358 318 F C 0.679 176.466 175.800 -0.023 0.000 1.122 318 F CA -0.772 57.206 58.000 -0.038 0.000 1.056 318 F CB 1.762 40.751 39.000 -0.018 0.000 1.155 318 F HN 0.289 nan 8.300 nan 0.000 0.461 319 V N 5.755 125.730 119.914 0.101 0.000 2.583 319 V HA 0.388 4.508 4.120 0.000 0.000 0.287 319 V C -0.038 176.141 176.094 0.143 0.000 1.051 319 V CA -0.412 61.861 62.300 -0.046 0.000 1.010 319 V CB 0.909 32.497 31.823 -0.392 0.000 0.988 319 V HN 0.600 nan 8.190 nan 0.000 0.478 320 I N 5.866 126.503 120.570 0.112 0.000 2.377 320 I HA 0.332 4.502 4.170 0.000 0.000 0.293 320 I C 0.127 176.277 176.117 0.054 0.000 0.987 320 I CA -0.516 60.828 61.300 0.073 0.000 1.185 320 I CB 1.464 39.521 38.000 0.095 0.000 1.341 320 I HN 0.569 nan 8.210 nan 0.000 0.455 321 N N 4.371 122.999 118.700 -0.121 0.000 2.421 321 N HA -0.004 4.736 4.740 0.000 0.000 0.260 321 N C 1.089 176.555 175.510 -0.074 0.000 1.173 321 N CA -0.022 52.874 53.050 -0.257 0.000 0.960 321 N CB 0.649 38.675 38.487 -0.767 0.000 1.273 321 N HN 0.715 nan 8.380 nan 0.000 0.497 322 T N 0.697 115.279 114.554 0.047 0.000 3.163 322 T HA 0.032 4.382 4.350 0.000 0.000 0.260 322 T C 1.325 176.078 174.700 0.089 0.000 1.156 322 T CA 0.633 62.816 62.100 0.138 0.000 1.072 322 T CB -0.056 68.940 68.868 0.213 0.000 0.937 322 T HN 0.419 nan 8.240 nan 0.000 0.528 323 R N 0.339 120.846 120.500 0.012 0.000 2.275 323 R HA 0.224 4.564 4.340 0.000 0.000 0.199 323 R C 1.313 177.620 176.300 0.013 0.000 0.989 323 R CA 0.172 56.271 56.100 -0.001 0.000 1.016 323 R CB 0.084 30.354 30.300 -0.049 0.000 0.918 323 R HN 0.293 nan 8.270 nan 0.000 0.473 324 R N 1.456 121.982 120.500 0.044 0.000 2.215 324 R HA 0.336 4.676 4.340 0.000 0.000 0.336 324 R C -0.912 175.495 176.300 0.178 0.000 0.996 324 R CA -0.293 55.862 56.100 0.092 0.000 0.847 324 R CB 1.011 31.356 30.300 0.075 0.000 1.127 324 R HN 0.016 nan 8.270 nan 0.000 0.465 325 A N 5.438 128.300 122.820 0.070 0.000 2.531 325 A HA 0.172 4.492 4.320 0.000 0.000 0.236 325 A C -1.696 175.842 177.584 -0.076 0.000 1.062 325 A CA -0.900 51.139 52.037 0.003 0.000 0.760 325 A CB 0.106 19.090 19.000 -0.027 0.000 0.995 325 A HN 0.757 nan 8.150 nan 0.000 0.501 326 P HA 0.188 nan 4.420 nan 0.000 0.263 326 P C 0.206 177.408 177.300 -0.163 0.000 1.448 326 P CA 0.044 63.042 63.100 -0.170 0.000 0.983 326 P CB -0.033 31.607 31.700 -0.101 0.000 1.481 327 F N 1.888 121.875 119.950 0.061 0.000 2.641 327 F HA -0.102 4.425 4.527 0.000 0.000 0.298 327 F C 1.938 177.773 175.800 0.057 0.000 1.146 327 F CA 0.985 59.014 58.000 0.049 0.000 1.464 327 F CB -0.860 38.155 39.000 0.026 0.000 1.101 327 F HN 0.050 nan 8.300 nan 0.000 0.585 328 D N -0.840 119.664 120.400 0.173 0.000 2.312 328 D HA -0.149 4.491 4.640 0.000 0.000 0.211 328 D C 0.370 176.747 176.300 0.127 0.000 0.964 328 D CA 0.469 54.554 54.000 0.141 0.000 0.877 328 D CB -0.549 40.310 40.800 0.099 0.000 0.924 328 D HN 0.172 nan 8.370 nan 0.000 0.515 329 D N 1.228 121.680 120.400 0.085 0.000 2.339 329 D HA -0.048 4.593 4.640 0.000 0.000 0.241 329 D C 1.509 177.805 176.300 -0.007 0.000 1.183 329 D CA -0.688 53.330 54.000 0.028 0.000 0.859 329 D CB 0.253 41.048 40.800 -0.007 0.000 1.067 329 D HN 0.297 nan 8.370 nan 0.000 0.484 330 W N 5.259 126.555 121.300 -0.007 0.000 2.387 330 W HA -0.172 4.488 4.660 0.000 0.000 0.272 330 W C 0.767 177.219 176.519 -0.112 0.000 1.224 330 W CA 0.116 57.412 57.345 -0.080 0.000 1.210 330 W CB -0.525 28.859 29.460 -0.126 0.000 1.125 330 W HN 0.362 nan 8.180 nan 0.000 0.572 331 R N 0.511 120.426 120.500 -0.975 0.000 2.119 331 R HA -0.084 4.256 4.340 0.000 0.000 0.222 331 R C 2.405 178.447 176.300 -0.430 0.000 1.088 331 R CA 1.330 56.847 56.100 -0.972 0.000 0.984 331 R CB -0.679 29.116 30.300 -0.841 0.000 0.884 331 R HN 0.147 nan 8.270 nan 0.000 0.447 332 L N 1.309 122.373 121.223 -0.264 0.000 2.072 332 L HA -0.082 4.258 4.340 0.000 0.000 0.205 332 L C 1.998 178.808 176.870 -0.100 0.000 1.079 332 L CA 1.648 56.352 54.840 -0.227 0.000 0.752 332 L CB -0.233 41.709 42.059 -0.196 0.000 0.906 332 L HN -0.043 nan 8.230 nan 0.000 0.436 333 R N -0.369 120.115 120.500 -0.026 0.000 2.081 333 R HA -0.201 4.139 4.340 0.000 0.000 0.235 333 R C 2.173 178.476 176.300 0.005 0.000 1.131 333 R CA 1.438 57.570 56.100 0.054 0.000 0.960 333 R CB -0.449 29.899 30.300 0.080 0.000 0.856 333 R HN 0.433 nan 8.270 nan 0.000 0.436 334 E N 1.276 121.414 120.200 -0.103 0.000 2.077 334 E HA -0.160 4.190 4.350 0.000 0.000 0.193 334 E C 1.875 178.407 176.600 -0.113 0.000 0.989 334 E CA 1.606 57.901 56.400 -0.176 0.000 0.800 334 E CB -0.151 29.216 29.700 -0.555 0.000 0.746 334 E HN 0.315 nan 8.360 nan 0.000 0.452 335 A N 0.564 123.314 122.820 -0.117 0.000 1.902 335 A HA -0.144 4.176 4.320 0.000 0.000 0.217 335 A C 2.311 179.959 177.584 0.106 0.000 1.181 335 A CA 1.519 53.568 52.037 0.020 0.000 0.623 335 A CB -0.782 18.198 19.000 -0.034 0.000 0.818 335 A HN 0.356 nan 8.150 nan 0.000 0.443 336 L N -0.883 120.414 121.223 0.123 0.000 2.046 336 L HA -0.191 4.149 4.340 0.000 0.000 0.208 336 L C 2.584 179.654 176.870 0.333 0.000 1.077 336 L CA 1.111 56.120 54.840 0.281 0.000 0.747 336 L CB -0.576 41.661 42.059 0.297 0.000 0.896 336 L HN 0.369 nan 8.230 nan 0.000 0.432 337 L N -0.617 120.731 121.223 0.207 0.000 2.056 337 L HA -0.221 4.119 4.340 0.000 0.000 0.207 337 L C 2.498 179.514 176.870 0.243 0.000 1.078 337 L CA 1.117 56.073 54.840 0.194 0.000 0.749 337 L CB -0.337 41.810 42.059 0.147 0.000 0.901 337 L HN 0.236 nan 8.230 nan 0.000 0.433 338 L N -0.583 120.767 121.223 0.212 0.000 2.131 338 L HA -0.178 4.162 4.340 0.000 0.000 0.210 338 L C 2.625 179.641 176.870 0.243 0.000 1.092 338 L CA 1.079 56.047 54.840 0.213 0.000 0.759 338 L CB -0.564 41.616 42.059 0.201 0.000 0.903 338 L HN 0.236 nan 8.230 nan 0.000 0.435 339 A N -0.964 122.037 122.820 0.301 0.000 2.167 339 A HA -0.082 4.238 4.320 0.000 0.000 0.214 339 A C 0.921 178.779 177.584 0.455 0.000 1.151 339 A CA -0.014 52.230 52.037 0.344 0.000 0.735 339 A CB -0.393 18.813 19.000 0.344 0.000 0.802 339 A HN 0.275 nan 8.150 nan 0.000 0.467 340 F N 1.824 121.922 119.950 0.247 0.000 2.439 340 F HA 0.287 4.814 4.527 0.000 0.000 0.356 340 F C 0.348 176.218 175.800 0.118 0.000 1.161 340 F CA -1.055 56.945 58.000 -0.001 0.000 1.151 340 F CB 0.202 39.015 39.000 -0.312 0.000 1.222 340 F HN 0.094 nan 8.300 nan 0.000 0.558 341 N N 6.537 125.145 118.700 -0.153 0.000 2.605 341 N HA -0.067 4.673 4.740 0.000 0.000 0.258 341 N C 0.902 176.376 175.510 -0.061 0.000 1.156 341 N CA 0.082 53.130 53.050 -0.003 0.000 1.008 341 N CB -0.315 38.206 38.487 0.057 0.000 1.354 341 N HN 0.706 nan 8.380 nan 0.000 0.509 342 F N 3.045 123.011 119.950 0.027 0.000 2.134 342 F HA -0.150 4.377 4.527 0.000 0.000 0.299 342 F C 1.556 177.429 175.800 0.122 0.000 1.097 342 F CA 1.588 59.671 58.000 0.138 0.000 1.264 342 F CB 0.318 39.496 39.000 0.297 0.000 1.001 342 F HN 0.369 nan 8.300 nan 0.000 0.479 343 E N -0.034 120.218 120.200 0.086 0.000 2.077 343 E HA -0.196 4.154 4.350 0.000 0.000 0.193 343 E C 1.945 178.510 176.600 -0.059 0.000 0.989 343 E CA 1.560 57.961 56.400 0.000 0.000 0.800 343 E CB -0.871 28.912 29.700 0.138 0.000 0.746 343 E HN 0.504 nan 8.360 nan 0.000 0.452 344 F N 0.753 120.619 119.950 -0.140 0.000 2.102 344 F HA -0.090 4.437 4.527 0.000 0.000 0.298 344 F C 1.867 177.555 175.800 -0.186 0.000 1.105 344 F CA 1.201 59.120 58.000 -0.137 0.000 1.239 344 F CB -0.278 38.661 39.000 -0.102 0.000 0.991 344 F HN -0.048 nan 8.300 nan 0.000 0.474 345 I N 0.265 120.626 120.570 -0.348 0.000 2.252 345 I HA -0.314 3.856 4.170 0.000 0.000 0.245 345 I C 2.215 178.098 176.117 -0.390 0.000 1.102 345 I CA 1.672 62.722 61.300 -0.417 0.000 1.385 345 I CB -0.634 37.190 38.000 -0.293 0.000 1.064 345 I HN 0.208 nan 8.210 nan 0.000 0.414 346 N N 0.990 119.371 118.700 -0.531 0.000 2.142 346 N HA -0.201 4.539 4.740 0.000 0.000 0.186 346 N C 1.465 176.695 175.510 -0.466 0.000 1.023 346 N CA 1.550 54.229 53.050 -0.618 0.000 0.852 346 N CB -0.091 37.822 38.487 -0.956 0.000 0.998 346 N HN 0.166 nan 8.380 nan 0.000 0.424 347 D N -1.036 119.147 120.400 -0.362 0.000 2.117 347 D HA -0.083 4.558 4.640 0.000 0.000 0.197 347 D C 1.643 177.769 176.300 -0.290 0.000 0.987 347 D CA 1.189 55.034 54.000 -0.258 0.000 0.829 347 D CB -0.597 40.110 40.800 -0.154 0.000 0.961 347 D HN 0.295 nan 8.370 nan 0.000 0.460 348 T N 0.009 114.324 114.554 -0.399 0.000 2.737 348 T HA -0.069 4.281 4.350 0.000 0.000 0.265 348 T C 2.168 176.687 174.700 -0.302 0.000 1.038 348 T CA 0.865 62.733 62.100 -0.387 0.000 1.144 348 T CB -0.186 68.329 68.868 -0.590 0.000 0.866 348 T HN -0.025 nan 8.240 nan 0.000 0.434 349 V N 1.487 121.199 119.914 -0.337 0.000 2.500 349 V HA -0.016 4.104 4.120 0.000 0.000 0.243 349 V C 2.713 178.575 176.094 -0.386 0.000 1.039 349 V CA 1.831 63.948 62.300 -0.305 0.000 1.053 349 V CB -0.476 31.211 31.823 -0.227 0.000 0.695 349 V HN 0.682 nan 8.190 nan 0.000 0.463 350 T N -2.881 111.361 114.554 -0.519 0.000 3.054 350 T HA 0.331 4.681 4.350 0.000 0.000 0.255 350 T C 1.458 175.976 174.700 -0.304 0.000 1.035 350 T CA 0.819 62.635 62.100 -0.473 0.000 0.941 350 T CB 0.681 69.137 68.868 -0.687 0.000 1.026 350 T HN 0.919 nan 8.240 nan 0.000 0.533 351 G N 0.916 109.560 108.800 -0.261 0.000 2.153 351 G HA2 0.060 4.020 3.960 0.000 0.000 0.252 351 G HA3 0.060 4.020 3.960 0.000 0.000 0.252 351 G C 1.158 175.960 174.900 -0.163 0.000 0.994 351 G CA 0.411 45.402 45.100 -0.181 0.000 0.698 351 G HN 1.817 nan 8.290 nan 0.000 0.521 352 G N -2.348 106.327 108.800 -0.208 0.000 2.148 352 G HA2 0.030 3.990 3.960 0.000 0.000 0.254 352 G HA3 0.030 3.990 3.960 0.000 0.000 0.254 352 G C 1.202 176.044 174.900 -0.096 0.000 0.981 352 G CA 1.549 46.560 45.100 -0.147 0.000 0.670 352 G HN 2.281 nan 8.290 nan 0.000 0.528 356 R N 0.595 121.115 120.500 0.033 0.000 2.594 356 R HA 0.436 4.776 4.340 0.000 0.000 0.272 356 R C 0.103 176.273 176.300 -0.216 0.000 1.074 356 R CA -0.493 55.373 56.100 -0.390 0.000 1.105 356 R CB 0.262 29.944 30.300 -1.030 0.000 1.008 356 R HN 0.396 nan 8.270 nan 0.000 0.472 357 I N 3.527 123.959 120.570 -0.232 0.000 2.436 357 I HA -0.023 4.147 4.170 0.000 0.000 0.289 357 I C 1.452 177.442 176.117 -0.213 0.000 1.083 357 I CA 0.200 61.388 61.300 -0.187 0.000 1.372 357 I CB 1.412 39.287 38.000 -0.209 0.000 1.408 357 I HN 0.798 nan 8.210 nan 0.000 0.516 358 T N 0.322 114.783 114.554 -0.154 0.000 3.044 358 T HA 0.176 4.526 4.350 0.000 0.000 0.250 358 T C 0.528 175.190 174.700 -0.062 0.000 1.081 358 T CA 0.168 62.189 62.100 -0.130 0.000 1.040 358 T CB 0.063 68.852 68.868 -0.131 0.000 0.962 358 T HN 0.656 nan 8.240 nan 0.000 0.506 359 S N -1.116 114.551 115.700 -0.055 0.000 2.661 359 S HA 0.456 4.926 4.470 0.000 0.000 0.268 359 S C -0.190 174.398 174.600 -0.020 0.000 1.162 359 S CA -0.976 57.273 58.200 0.081 0.000 0.817 359 S CB 0.130 63.465 63.200 0.225 0.000 1.141 359 S HN -0.001 nan 8.310 nan 0.000 0.477 360 Y N -0.330 119.966 120.300 -0.006 0.000 2.293 360 Y HA 0.193 4.743 4.550 0.000 0.000 0.291 360 Y C 1.155 176.843 175.900 -0.354 0.000 1.137 360 Y CA 1.364 59.347 58.100 -0.194 0.000 1.202 360 Y CB -0.122 38.150 38.460 -0.314 0.000 0.990 360 Y HN 0.610 nan 8.280 nan 0.000 0.537 361 F N -0.196 119.868 119.950 0.190 0.000 2.750 361 F HA 0.184 4.711 4.527 0.000 0.000 0.297 361 F C 0.904 176.736 175.800 0.054 0.000 1.138 361 F CA -0.959 57.114 58.000 0.120 0.000 1.346 361 F CB -0.327 38.747 39.000 0.124 0.000 0.965 361 F HN -0.222 nan 8.300 nan 0.000 0.514 362 S N -0.154 115.612 115.700 0.109 0.000 2.563 362 S HA 0.366 4.836 4.470 0.000 0.000 0.284 362 S C 1.395 176.017 174.600 0.037 0.000 1.331 362 S CA 0.221 58.441 58.200 0.033 0.000 1.047 362 S CB 0.982 64.160 63.200 -0.037 0.000 0.859 362 S HN 0.909 nan 8.310 nan 0.000 0.514 363 G N 0.802 109.614 108.800 0.020 0.000 2.143 363 G HA2 -0.163 3.797 3.960 0.000 0.000 0.249 363 G HA3 -0.163 3.797 3.960 0.000 0.000 0.249 363 G C 0.221 175.148 174.900 0.044 0.000 0.981 363 G CA 0.683 45.797 45.100 0.022 0.000 0.665 363 G HN 1.962 nan 8.290 nan 0.000 0.528 364 T N -3.124 111.471 114.554 0.067 0.000 2.865 364 T HA 0.564 4.914 4.350 0.000 0.000 0.294 364 T C 0.605 175.341 174.700 0.059 0.000 1.119 364 T CA 0.507 62.654 62.100 0.078 0.000 1.007 364 T CB 1.849 70.797 68.868 0.134 0.000 1.225 364 T HN 0.267 nan 8.240 nan 0.000 0.515 365 D N 0.506 120.931 120.400 0.042 0.000 2.363 365 D HA 0.044 4.684 4.640 0.000 0.000 0.226 365 D C 1.419 177.725 176.300 0.010 0.000 1.020 365 D CA 0.208 54.221 54.000 0.022 0.000 0.892 365 D CB -0.435 40.373 40.800 0.012 0.000 0.900 365 D HN 0.537 nan 8.370 nan 0.000 0.531 366 L N -0.229 121.002 121.223 0.013 0.000 2.558 366 L HA 0.282 4.622 4.340 0.000 0.000 0.225 366 L C 1.281 178.160 176.870 0.016 0.000 1.128 366 L CA -0.165 54.633 54.840 -0.070 0.000 0.868 366 L CB -0.267 41.639 42.059 -0.255 0.000 1.006 366 L HN 0.023 nan 8.230 nan 0.000 0.454 367 A N 0.360 123.245 122.820 0.108 0.000 2.462 367 A HA 0.156 4.476 4.320 0.000 0.000 0.243 367 A C -0.234 177.407 177.584 0.094 0.000 1.076 367 A CA -0.322 51.793 52.037 0.130 0.000 0.773 367 A CB -0.248 18.772 19.000 0.034 0.000 1.010 367 A HN 0.319 nan 8.150 nan 0.000 0.493 368 Y N 0.747 121.092 120.300 0.074 0.000 2.357 368 Y HA 0.555 5.105 4.550 0.000 0.000 0.340 368 Y C 0.462 176.386 175.900 0.040 0.000 1.260 368 Y CA -0.611 57.515 58.100 0.044 0.000 1.425 368 Y CB 0.487 38.976 38.460 0.048 0.000 1.326 368 Y HN 0.659 nan 8.280 nan 0.000 0.580 369 R N 2.545 123.116 120.500 0.119 0.000 2.596 369 R HA 0.455 4.795 4.340 0.000 0.000 0.267 369 R C -2.205 174.133 176.300 0.063 0.000 1.026 369 R CA -1.941 54.168 56.100 0.015 0.000 1.087 369 R CB 0.436 30.761 30.300 0.042 0.000 1.132 369 R HN 0.591 nan 8.270 nan 0.000 0.531 370 P HA 0.116 nan 4.420 nan 0.000 0.271 370 P C 0.124 177.471 177.300 0.077 0.000 1.233 370 P CA 0.164 63.287 63.100 0.038 0.000 0.789 370 P CB 0.456 32.156 31.700 0.000 0.000 0.951 371 G N 0.497 109.347 108.800 0.083 0.000 2.698 371 G HA2 -0.145 3.815 3.960 0.000 0.000 0.225 371 G HA3 -0.145 3.815 3.960 0.000 0.000 0.225 371 G C -0.533 174.414 174.900 0.079 0.000 1.345 371 G CA -0.443 44.698 45.100 0.068 0.000 0.871 371 G HN 0.678 nan 8.290 nan 0.000 0.540 372 T N 1.231 115.819 114.554 0.056 0.000 2.934 372 T HA 0.493 4.843 4.350 0.000 0.000 0.306 372 T C 1.178 175.907 174.700 0.049 0.000 1.042 372 T CA 0.865 62.992 62.100 0.046 0.000 1.145 372 T CB 0.845 69.733 68.868 0.033 0.000 0.982 372 T HN 1.938 nan 8.240 nan 0.000 0.544 373 A N 3.602 126.446 122.820 0.040 0.000 2.540 373 A HA 0.488 4.808 4.320 0.000 0.000 0.239 373 A C 0.792 178.394 177.584 0.030 0.000 1.061 373 A CA -0.343 51.715 52.037 0.036 0.000 0.758 373 A CB -0.092 18.915 19.000 0.011 0.000 0.991 373 A HN 1.003 nan 8.150 nan 0.000 0.502 374 S N 1.234 116.954 115.700 0.032 0.000 2.697 374 S HA 0.876 5.346 4.470 0.000 0.000 0.289 374 S C 0.570 175.184 174.600 0.022 0.000 1.149 374 S CA 0.137 58.352 58.200 0.025 0.000 0.850 374 S CB 0.934 64.150 63.200 0.027 0.000 1.151 374 S HN 2.646 nan 8.310 nan 0.000 0.491 375 G N 2.074 110.884 108.800 0.017 0.000 2.596 375 G HA2 -0.361 3.599 3.960 0.000 0.000 0.295 375 G HA3 -0.361 3.599 3.960 0.000 0.000 0.295 375 G C 0.621 175.530 174.900 0.014 0.000 1.240 375 G CA 0.994 46.102 45.100 0.015 0.000 0.985 375 G HN 1.061 nan 8.290 nan 0.000 0.555 376 R N 0.571 121.079 120.500 0.013 0.000 2.096 376 R HA -0.008 4.332 4.340 0.000 0.000 0.235 376 R C 2.579 178.889 176.300 0.017 0.000 1.127 376 R CA 2.568 58.676 56.100 0.013 0.000 0.968 376 R CB -0.825 29.482 30.300 0.010 0.000 0.861 376 R HN 0.732 nan 8.270 nan 0.000 0.440 377 E N -0.612 119.598 120.200 0.018 0.000 2.085 377 E HA -0.215 4.135 4.350 0.000 0.000 0.194 377 E C 1.688 178.301 176.600 0.021 0.000 0.994 377 E CA 1.375 57.786 56.400 0.019 0.000 0.801 377 E CB -0.171 29.544 29.700 0.024 0.000 0.743 377 E HN 0.441 nan 8.360 nan 0.000 0.453 378 A N 1.082 123.914 122.820 0.020 0.000 1.902 378 A HA -0.235 4.085 4.320 0.000 0.000 0.217 378 A C 1.900 179.496 177.584 0.020 0.000 1.181 378 A CA 1.723 53.771 52.037 0.018 0.000 0.623 378 A CB -0.522 18.487 19.000 0.015 0.000 0.818 378 A HN 0.322 nan 8.150 nan 0.000 0.443 379 E N -0.258 119.953 120.200 0.018 0.000 2.110 379 E HA -0.154 4.196 4.350 0.000 0.000 0.193 379 E C 1.906 178.525 176.600 0.032 0.000 0.988 379 E CA 1.197 57.607 56.400 0.016 0.000 0.804 379 E CB -0.274 29.433 29.700 0.012 0.000 0.745 379 E HN 0.645 nan 8.360 nan 0.000 0.458 380 L N 0.272 121.524 121.223 0.048 0.000 2.109 380 L HA -0.130 4.210 4.340 0.000 0.000 0.207 380 L C 2.256 179.226 176.870 0.167 0.000 1.086 380 L CA 0.749 55.642 54.840 0.089 0.000 0.760 380 L CB -0.128 41.969 42.059 0.063 0.000 0.910 380 L HN 0.155 nan 8.230 nan 0.000 0.437 381 L N -0.951 120.348 121.223 0.127 0.000 2.375 381 L HA 0.042 4.382 4.340 0.000 0.000 0.215 381 L C 2.755 179.719 176.870 0.156 0.000 1.108 381 L CA 0.377 55.330 54.840 0.188 0.000 0.830 381 L CB -0.476 41.626 42.059 0.071 0.000 0.959 381 L HN 0.163 nan 8.230 nan 0.000 0.457 382 A N 1.248 124.099 122.820 0.052 0.000 1.917 382 A HA -0.148 4.172 4.320 0.000 0.000 0.219 382 A C -0.145 177.385 177.584 -0.089 0.000 1.182 382 A CA 1.669 53.699 52.037 -0.012 0.000 0.633 382 A CB -1.708 17.277 19.000 -0.025 0.000 0.819 382 A HN 0.278 nan 8.150 nan 0.000 0.448 383 P HA -0.051 nan 4.420 nan 0.000 0.225 383 P C 0.353 177.265 177.300 -0.646 0.000 1.148 383 P CA 0.776 63.589 63.100 -0.479 0.000 0.779 383 P CB -0.099 31.183 31.700 -0.696 0.000 0.780 384 F N -1.774 118.158 119.950 -0.030 0.000 2.695 384 F HA 0.379 4.906 4.527 0.000 0.000 0.303 384 F C 2.105 177.877 175.800 -0.047 0.000 1.091 384 F CA -0.202 57.776 58.000 -0.036 0.000 1.300 384 F CB -1.004 37.972 39.000 -0.040 0.000 1.071 384 F HN -0.148 nan 8.300 nan 0.000 0.578 385 A N 0.791 123.636 122.820 0.042 0.000 1.892 385 A HA -0.182 4.138 4.320 0.000 0.000 0.218 385 A C 2.474 180.055 177.584 -0.004 0.000 1.188 385 A CA 2.110 54.154 52.037 0.010 0.000 0.631 385 A CB -1.080 17.912 19.000 -0.014 0.000 0.822 385 A HN 0.320 nan 8.150 nan 0.000 0.447 386 A N -0.737 122.081 122.820 -0.004 0.000 2.015 386 A HA -0.099 4.221 4.320 0.000 0.000 0.219 386 A C 1.635 179.220 177.584 0.003 0.000 1.163 386 A CA 1.777 53.812 52.037 -0.004 0.000 0.646 386 A CB -0.394 18.604 19.000 -0.004 0.000 0.806 386 A HN 0.464 nan 8.150 nan 0.000 0.448 387 D N -0.455 119.962 120.400 0.028 0.000 2.249 387 D HA 0.117 4.757 4.640 0.000 0.000 0.205 387 D C 0.629 176.915 176.300 -0.024 0.000 0.962 387 D CA 0.239 54.260 54.000 0.035 0.000 0.860 387 D CB -0.137 40.727 40.800 0.107 0.000 0.955 387 D HN 0.384 nan 8.370 nan 0.000 0.505 388 L N 2.470 123.665 121.223 -0.046 0.000 2.439 388 L HA 0.185 4.525 4.340 0.000 0.000 0.269 388 L C -1.940 174.782 176.870 -0.247 0.000 1.179 388 L CA -1.666 53.098 54.840 -0.127 0.000 0.828 388 L CB 0.043 42.037 42.059 -0.108 0.000 1.106 388 L HN -0.145 nan 8.230 nan 0.000 0.467 389 P HA 0.095 nan 4.420 nan 0.000 0.265 389 P C -2.499 174.433 177.300 -0.613 0.000 1.193 389 P CA -1.081 61.621 63.100 -0.664 0.000 0.765 389 P CB -0.249 31.019 31.700 -0.721 0.000 0.823 390 P HA -0.016 nan 4.420 nan 0.000 0.271 390 P C 1.084 178.200 177.300 -0.306 0.000 1.244 390 P CA 0.714 63.581 63.100 -0.389 0.000 0.793 390 P CB 0.048 31.596 31.700 -0.253 0.000 0.984 391 G N -0.051 108.680 108.800 -0.116 0.000 2.196 391 G HA2 -0.330 3.630 3.960 0.000 0.000 0.268 391 G HA3 -0.330 3.630 3.960 0.000 0.000 0.268 391 G C 1.140 176.019 174.900 -0.035 0.000 0.975 391 G CA 1.061 46.147 45.100 -0.023 0.000 0.648 391 G HN 0.508 nan 8.290 nan 0.000 0.538 392 T N 0.668 115.143 114.554 -0.131 0.000 2.674 392 T HA 0.019 4.369 4.350 0.000 0.000 0.265 392 T C 2.441 177.090 174.700 -0.085 0.000 1.039 392 T CA 1.433 63.446 62.100 -0.144 0.000 1.150 392 T CB -0.159 68.587 68.868 -0.203 0.000 0.864 392 T HN 0.345 nan 8.240 nan 0.000 0.427 393 L N 0.419 121.605 121.223 -0.061 0.000 2.240 393 L HA 0.049 4.389 4.340 0.000 0.000 0.211 393 L C 2.482 179.352 176.870 0.000 0.000 1.106 393 L CA 0.914 55.735 54.840 -0.031 0.000 0.793 393 L CB -0.444 41.603 42.059 -0.021 0.000 0.927 393 L HN 0.193 nan 8.230 nan 0.000 0.446 394 E N 0.458 120.664 120.200 0.010 0.000 2.274 394 E HA 0.071 4.421 4.350 0.000 0.000 0.194 394 E C 0.749 177.383 176.600 0.056 0.000 0.996 394 E CA 0.662 57.082 56.400 0.033 0.000 0.840 394 E CB 0.084 29.806 29.700 0.037 0.000 0.772 394 E HN 0.398 nan 8.360 nan 0.000 0.491 395 G N 0.443 109.287 108.800 0.073 0.000 3.199 395 G HA2 -0.173 3.787 3.960 0.000 0.000 0.680 395 G HA3 -0.173 3.787 3.960 0.000 0.000 0.680 395 G C -1.328 173.666 174.900 0.157 0.000 1.197 395 G CA -0.658 44.515 45.100 0.122 0.000 1.143 395 G HN 0.141 nan 8.290 nan 0.000 0.492 396 Y N 2.199 122.543 120.300 0.073 0.000 2.361 396 Y HA 0.779 5.329 4.550 0.000 0.000 0.332 396 Y C 0.171 176.170 175.900 0.165 0.000 1.101 396 Y CA 0.008 58.151 58.100 0.072 0.000 1.137 396 Y CB 1.714 40.166 38.460 -0.013 0.000 1.207 396 Y HN 1.312 nan 8.280 nan 0.000 0.463 397 A N 6.078 128.411 122.820 -0.812 0.000 2.498 397 A HA 0.584 4.904 4.320 0.000 0.000 0.298 397 A C -1.543 175.524 177.584 -0.861 0.000 1.075 397 A CA -1.007 50.663 52.037 -0.611 0.000 0.714 397 A CB 1.029 19.887 19.000 -0.237 0.000 1.299 397 A HN 0.863 nan 8.150 nan 0.000 0.407 398 L N 1.901 122.867 121.223 -0.428 0.000 2.506 398 L HA 0.200 4.540 4.340 0.000 0.000 0.281 398 L C -1.776 175.030 176.870 -0.107 0.000 1.228 398 L CA -1.126 53.602 54.840 -0.188 0.000 0.850 398 L CB 0.007 42.022 42.059 -0.073 0.000 1.110 398 L HN 0.481 nan 8.230 nan 0.000 0.496 399 P HA 0.120 nan 4.420 nan 0.000 0.271 399 P C -1.284 176.069 177.300 0.088 0.000 1.218 399 P CA -0.248 62.887 63.100 0.059 0.000 0.780 399 P CB 0.513 32.289 31.700 0.127 0.000 0.901 400 Q N 0.623 120.474 119.800 0.085 0.000 2.333 400 Q HA 0.557 4.897 4.340 0.000 0.000 0.267 400 Q C 0.450 176.517 176.000 0.113 0.000 1.012 400 Q CA -0.781 55.090 55.803 0.113 0.000 0.824 400 Q CB 2.128 30.916 28.738 0.084 0.000 1.290 400 Q HN 0.562 nan 8.270 nan 0.000 0.449 401 G N 0.942 109.822 108.800 0.134 0.000 2.599 401 G HA2 0.055 4.015 3.960 0.000 0.000 0.264 401 G HA3 0.055 4.015 3.960 0.000 0.000 0.264 401 G C -0.399 174.546 174.900 0.075 0.000 1.200 401 G CA -0.257 44.905 45.100 0.104 0.000 0.896 401 G HN 0.661 nan 8.290 nan 0.000 0.536 402 D N -0.971 119.457 120.400 0.047 0.000 2.395 402 D HA 0.352 4.992 4.640 0.000 0.000 0.226 402 D C 1.546 177.858 176.300 0.020 0.000 1.146 402 D CA 1.045 55.065 54.000 0.032 0.000 0.830 402 D CB 0.009 40.823 40.800 0.023 0.000 0.958 402 D HN 0.745 nan 8.370 nan 0.000 0.501 403 G N 0.582 109.399 108.800 0.029 0.000 2.141 403 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 403 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 403 G C 0.536 175.430 174.900 -0.010 0.000 0.982 403 G CA 0.543 45.661 45.100 0.031 0.000 0.662 403 G HN 0.486 nan 8.290 nan 0.000 0.527 404 T N -3.932 110.578 114.554 -0.073 0.000 2.901 404 T HA 0.832 5.182 4.350 0.000 0.000 0.293 404 T C 1.192 175.679 174.700 -0.354 0.000 1.084 404 T CA 0.310 62.302 62.100 -0.180 0.000 1.008 404 T CB 1.805 70.599 68.868 -0.123 0.000 1.170 404 T HN 1.350 nan 8.240 nan 0.000 0.509 405 A N 0.541 123.012 122.820 -0.581 0.000 2.016 405 A HA 0.121 4.441 4.320 0.000 0.000 0.217 405 A C 2.395 179.793 177.584 -0.310 0.000 1.162 405 A CA 0.557 52.164 52.037 -0.716 0.000 0.662 405 A CB -0.618 17.842 19.000 -0.900 0.000 0.812 405 A HN 0.857 nan 8.150 nan 0.000 0.450 406 R N -1.032 119.347 120.500 -0.202 0.000 2.096 406 R HA -0.136 4.205 4.340 0.000 0.000 0.235 406 R C 0.449 176.708 176.300 -0.068 0.000 1.127 406 R CA 0.865 56.902 56.100 -0.105 0.000 0.968 406 R CB -0.278 29.978 30.300 -0.074 0.000 0.861 406 R HN 0.541 nan 8.270 nan 0.000 0.440 407 N N 0.371 119.028 118.700 -0.071 0.000 2.714 407 N HA -0.231 4.509 4.740 0.000 0.000 0.252 407 N C 0.602 176.117 175.510 0.008 0.000 1.014 407 N CA 0.615 53.653 53.050 -0.021 0.000 0.735 407 N CB -0.596 37.889 38.487 -0.003 0.000 0.924 407 N HN 0.283 nan 8.380 nan 0.000 0.540 408 R N -0.749 119.751 120.500 0.000 0.000 2.070 408 R HA -0.112 4.228 4.340 0.000 0.000 0.233 408 R C 1.394 177.709 176.300 0.026 0.000 1.137 408 R CA 2.125 58.231 56.100 0.009 0.000 0.945 408 R CB -0.378 29.922 30.300 0.000 0.000 0.845 408 R HN 0.444 nan 8.270 nan 0.000 0.430 409 T N 1.288 115.860 114.554 0.030 0.000 2.652 409 T HA -0.106 4.244 4.350 0.000 0.000 0.267 409 T C 1.529 176.266 174.700 0.061 0.000 1.039 409 T CA 1.636 63.760 62.100 0.040 0.000 1.153 409 T CB -0.361 68.531 68.868 0.040 0.000 0.863 409 T HN 0.338 nan 8.240 nan 0.000 0.428 410 N N 1.112 119.857 118.700 0.075 0.000 2.166 410 N HA 0.045 4.785 4.740 0.000 0.000 0.186 410 N C 1.848 177.425 175.510 0.112 0.000 1.019 410 N CA 0.719 53.833 53.050 0.108 0.000 0.856 410 N CB -0.574 37.984 38.487 0.119 0.000 0.993 410 N HN 0.320 nan 8.380 nan 0.000 0.426 411 L N 0.486 121.760 121.223 0.084 0.000 2.046 411 L HA -0.098 4.242 4.340 0.000 0.000 0.208 411 L C 2.212 179.121 176.870 0.064 0.000 1.077 411 L CA 0.942 55.828 54.840 0.077 0.000 0.747 411 L CB -0.117 41.973 42.059 0.051 0.000 0.896 411 L HN 0.088 nan 8.230 nan 0.000 0.432 412 R N -0.133 120.397 120.500 0.050 0.000 2.092 412 R HA -0.085 4.255 4.340 0.000 0.000 0.231 412 R C 2.203 178.525 176.300 0.037 0.000 1.119 412 R CA 0.992 57.111 56.100 0.033 0.000 0.970 412 R CB -0.681 29.630 30.300 0.019 0.000 0.864 412 R HN 0.352 nan 8.270 nan 0.000 0.440 413 R N 0.216 120.756 120.500 0.067 0.000 2.081 413 R HA -0.030 4.310 4.340 0.000 0.000 0.235 413 R C 2.177 178.587 176.300 0.182 0.000 1.131 413 R CA 1.429 57.584 56.100 0.092 0.000 0.960 413 R CB -0.302 30.097 30.300 0.166 0.000 0.856 413 R HN 0.209 nan 8.270 nan 0.000 0.436 414 A N 1.040 123.978 122.820 0.197 0.000 1.877 414 A HA -0.159 4.161 4.320 0.000 0.000 0.216 414 A C 2.353 180.008 177.584 0.119 0.000 1.186 414 A CA 1.810 53.968 52.037 0.202 0.000 0.620 414 A CB -0.732 18.352 19.000 0.139 0.000 0.822 414 A HN 0.427 nan 8.150 nan 0.000 0.443 415 A N -0.968 121.888 122.820 0.061 0.000 1.908 415 A HA -0.242 4.078 4.320 0.000 0.000 0.218 415 A C 2.163 179.751 177.584 0.007 0.000 1.181 415 A CA 2.277 54.326 52.037 0.020 0.000 0.627 415 A CB -0.543 18.465 19.000 0.013 0.000 0.818 415 A HN 0.584 nan 8.150 nan 0.000 0.445 416 Q N -1.180 118.610 119.800 -0.017 0.000 2.079 416 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 416 Q C 1.587 177.515 176.000 -0.120 0.000 0.974 416 Q CA 1.821 57.567 55.803 -0.094 0.000 0.840 416 Q CB -0.514 28.124 28.738 -0.167 0.000 0.898 416 Q HN 0.570 nan 8.270 nan 0.000 0.430 417 F N -0.111 119.813 119.950 -0.043 0.000 2.171 417 F HA -0.129 4.398 4.527 0.000 0.000 0.300 417 F C 1.848 177.579 175.800 -0.116 0.000 1.090 417 F CA 1.037 58.977 58.000 -0.098 0.000 1.293 417 F CB -0.296 38.630 39.000 -0.124 0.000 1.013 417 F HN 0.088 nan 8.300 nan 0.000 0.486 418 L N -0.604 120.651 121.223 0.053 0.000 2.046 418 L HA -0.185 4.155 4.340 0.000 0.000 0.208 418 L C 2.593 179.546 176.870 0.139 0.000 1.077 418 L CA 1.345 56.159 54.840 -0.044 0.000 0.747 418 L CB -0.679 41.264 42.059 -0.194 0.000 0.896 418 L HN 0.086 nan 8.230 nan 0.000 0.432 419 E N 0.471 120.715 120.200 0.073 0.000 2.077 419 E HA -0.252 4.098 4.350 0.000 0.000 0.193 419 E C 2.110 178.742 176.600 0.053 0.000 0.989 419 E CA 1.513 57.951 56.400 0.064 0.000 0.800 419 E CB 0.002 29.712 29.700 0.015 0.000 0.746 419 E HN 0.556 nan 8.360 nan 0.000 0.452 420 Q N -0.346 119.468 119.800 0.024 0.000 2.096 420 Q HA -0.099 4.242 4.340 0.000 0.000 0.204 420 Q C 1.916 177.938 176.000 0.037 0.000 0.982 420 Q CA 1.562 57.372 55.803 0.011 0.000 0.850 420 Q CB -0.151 28.579 28.738 -0.013 0.000 0.901 420 Q HN 0.257 nan 8.270 nan 0.000 0.422 421 A N -0.327 122.549 122.820 0.093 0.000 2.235 421 A HA 0.273 4.593 4.320 0.000 0.000 0.208 421 A C 1.417 179.044 177.584 0.072 0.000 1.172 421 A CA 0.804 52.912 52.037 0.118 0.000 0.786 421 A CB -0.329 18.817 19.000 0.243 0.000 0.804 421 A HN 0.489 nan 8.150 nan 0.000 0.479 422 G N -2.005 106.831 108.800 0.059 0.000 2.157 422 G HA2 -0.250 3.711 3.960 0.000 0.000 0.239 422 G HA3 -0.250 3.711 3.960 0.000 0.000 0.239 422 G C 0.022 174.853 174.900 -0.115 0.000 0.982 422 G CA 0.043 45.106 45.100 -0.061 0.000 0.650 422 G HN 0.350 nan 8.290 nan 0.000 0.527 423 F N 1.014 120.929 119.950 -0.058 0.000 2.410 423 F HA 0.722 5.249 4.527 0.000 0.000 0.334 423 F C 1.190 176.966 175.800 -0.041 0.000 1.134 423 F CA -0.196 57.770 58.000 -0.056 0.000 1.227 423 F CB 0.746 39.710 39.000 -0.060 0.000 1.194 423 F HN -0.099 nan 8.300 nan 0.000 0.571 424 R N 2.466 123.047 120.500 0.135 0.000 2.651 424 R HA 0.483 4.823 4.340 0.000 0.000 0.278 424 R C -1.228 175.108 176.300 0.059 0.000 1.010 424 R CA -0.858 55.281 56.100 0.066 0.000 0.896 424 R CB 2.092 32.402 30.300 0.017 0.000 1.211 424 R HN 0.629 nan 8.270 nan 0.000 0.456 425 I N 2.239 122.833 120.570 0.040 0.000 2.342 425 I HA 0.244 4.414 4.170 0.000 0.000 0.291 425 I C 0.066 176.193 176.117 0.016 0.000 1.010 425 I CA 0.197 61.514 61.300 0.028 0.000 1.308 425 I CB 0.889 38.902 38.000 0.021 0.000 1.400 425 I HN 0.324 nan 8.210 nan 0.000 0.488 426 E N 6.035 126.242 120.200 0.012 0.000 2.311 426 E HA 0.218 4.568 4.350 0.000 0.000 0.281 426 E C -1.099 175.504 176.600 0.005 0.000 0.905 426 E CA -0.711 55.692 56.400 0.006 0.000 0.778 426 E CB 1.654 31.355 29.700 0.002 0.000 1.240 426 E HN 0.346 nan 8.360 nan 0.000 0.410 427 Q N 0.914 120.716 119.800 0.003 0.000 2.468 427 Q HA -0.294 4.047 4.340 0.000 0.000 0.289 427 Q C 0.640 176.642 176.000 0.003 0.000 1.299 427 Q CA 1.557 57.362 55.803 0.002 0.000 0.838 427 Q CB -1.840 26.898 28.738 0.001 0.000 1.195 427 Q HN 1.185 nan 8.270 nan 0.000 0.456 428 G N -0.748 108.055 108.800 0.004 0.000 3.586 428 G HA2 -0.343 3.617 3.960 0.000 0.000 0.212 428 G HA3 -0.343 3.617 3.960 0.000 0.000 0.212 428 G C 0.055 174.959 174.900 0.006 0.000 1.411 428 G CA 0.281 45.384 45.100 0.005 0.000 0.898 428 G HN 0.588 nan 8.290 nan 0.000 0.575 429 Q N 1.010 120.815 119.800 0.008 0.000 2.260 429 Q HA 0.751 5.091 4.340 0.000 0.000 0.242 429 Q C -0.198 175.815 176.000 0.021 0.000 0.932 429 Q CA -0.916 54.894 55.803 0.011 0.000 0.891 429 Q CB 2.255 30.998 28.738 0.010 0.000 1.222 429 Q HN 0.620 nan 8.270 nan 0.000 0.453 430 L N 2.819 124.060 121.223 0.029 0.000 2.361 430 L HA 0.249 4.589 4.340 0.000 0.000 0.278 430 L C -1.169 175.755 176.870 0.090 0.000 1.113 430 L CA 0.200 55.078 54.840 0.064 0.000 0.849 430 L CB 0.351 42.442 42.059 0.054 0.000 1.155 430 L HN 0.594 nan 8.230 nan 0.000 0.452 431 L N 5.682 126.958 121.223 0.087 0.000 2.282 431 L HA 0.526 4.866 4.340 0.000 0.000 0.288 431 L C 1.055 177.930 176.870 0.008 0.000 1.033 431 L CA -0.674 54.191 54.840 0.041 0.000 0.807 431 L CB 1.155 43.211 42.059 -0.004 0.000 1.209 431 L HN 0.736 nan 8.230 nan 0.000 0.423 432 G N 2.723 111.468 108.800 -0.091 0.000 2.716 432 G HA2 0.140 4.100 3.960 0.000 0.000 0.251 432 G HA3 0.140 4.100 3.960 0.000 0.000 0.251 432 G C -1.803 172.763 174.900 -0.556 0.000 1.224 432 G CA -0.784 44.006 45.100 -0.518 0.000 0.891 432 G HN 0.487 nan 8.290 nan 0.000 0.561 433 P HA -0.083 nan 4.420 nan 0.000 0.216 433 P C 1.245 178.388 177.300 -0.262 0.000 1.150 433 P CA 1.519 64.352 63.100 -0.444 0.000 0.837 433 P CB 0.066 31.516 31.700 -0.417 0.000 0.786 434 D N -1.492 118.764 120.400 -0.240 0.000 2.371 434 D HA 0.017 4.657 4.640 0.000 0.000 0.234 434 D C 1.475 177.705 176.300 -0.117 0.000 1.049 434 D CA 0.823 54.733 54.000 -0.150 0.000 0.907 434 D CB -1.147 39.577 40.800 -0.127 0.000 0.891 434 D HN 0.269 nan 8.370 nan 0.000 0.531 435 G N -0.729 107.996 108.800 -0.126 0.000 2.225 435 G HA2 -0.204 3.756 3.960 0.000 0.000 0.254 435 G HA3 -0.204 3.756 3.960 0.000 0.000 0.254 435 G C 0.478 175.341 174.900 -0.063 0.000 0.988 435 G CA 0.286 45.337 45.100 -0.082 0.000 0.625 435 G HN 0.893 nan 8.290 nan 0.000 0.527 436 A N 0.857 123.635 122.820 -0.070 0.000 2.293 436 A HA 0.801 5.121 4.320 0.000 0.000 0.302 436 A C -2.090 175.474 177.584 -0.033 0.000 1.119 436 A CA -1.237 50.773 52.037 -0.046 0.000 0.823 436 A CB 0.828 19.801 19.000 -0.046 0.000 1.097 436 A HN 0.142 nan 8.150 nan 0.000 0.491 437 P HA 0.202 nan 4.420 nan 0.000 0.271 437 P C -0.405 176.902 177.300 0.011 0.000 1.216 437 P CA -0.325 62.779 63.100 0.006 0.000 0.776 437 P CB 0.359 32.062 31.700 0.005 0.000 0.881 438 L N 2.976 124.223 121.223 0.039 0.000 2.534 438 L HA 0.323 4.663 4.340 0.000 0.000 0.271 438 L C -0.076 176.803 176.870 0.016 0.000 1.178 438 L CA 0.089 54.948 54.840 0.032 0.000 0.907 438 L CB -0.774 41.323 42.059 0.063 0.000 1.164 438 L HN 0.403 nan 8.230 nan 0.000 0.482 439 A N 6.890 129.726 122.820 0.027 0.000 2.260 439 A HA 0.573 4.893 4.320 0.000 0.000 0.308 439 A C -0.773 176.876 177.584 0.107 0.000 1.254 439 A CA -0.506 51.558 52.037 0.045 0.000 0.874 439 A CB 0.382 19.409 19.000 0.046 0.000 1.153 439 A HN 0.807 nan 8.150 nan 0.000 0.527 440 L N 3.347 124.583 121.223 0.023 0.000 2.372 440 L HA 0.624 4.964 4.340 0.000 0.000 0.273 440 L C -0.727 175.982 176.870 -0.268 0.000 0.989 440 L CA -0.581 54.226 54.840 -0.055 0.000 0.841 440 L CB 1.175 43.170 42.059 -0.107 0.000 1.225 440 L HN 0.789 nan 8.230 nan 0.000 0.414 441 R N 3.775 124.127 120.500 -0.247 0.000 2.445 441 R HA 0.512 4.852 4.340 0.000 0.000 0.308 441 R C -1.395 174.744 176.300 -0.269 0.000 0.961 441 R CA -0.224 55.749 56.100 -0.212 0.000 0.862 441 R CB 1.239 31.516 30.300 -0.037 0.000 1.144 441 R HN 0.288 nan 8.270 nan 0.000 0.447 442 F N 3.441 123.417 119.950 0.043 0.000 2.404 442 F HA 0.289 4.816 4.527 0.000 0.000 0.358 442 F C 0.243 176.099 175.800 0.094 0.000 1.120 442 F CA -0.912 57.120 58.000 0.053 0.000 1.144 442 F CB 0.660 39.660 39.000 -0.001 0.000 1.133 442 F HN 0.208 nan 8.300 nan 0.000 0.495 443 L N 5.452 126.849 121.223 0.290 0.000 2.313 443 L HA 0.488 4.828 4.340 0.000 0.000 0.282 443 L C -1.131 175.943 176.870 0.340 0.000 1.092 443 L CA -0.084 54.914 54.840 0.264 0.000 0.831 443 L CB 0.294 42.472 42.059 0.198 0.000 1.159 443 L HN 0.569 nan 8.230 nan 0.000 0.442 444 L N 5.248 126.635 121.223 0.274 0.000 2.401 444 L HA 0.559 4.899 4.340 0.000 0.000 0.266 444 L C -0.192 176.709 176.870 0.053 0.000 0.991 444 L CA -0.413 54.520 54.840 0.156 0.000 0.818 444 L CB 1.853 43.984 42.059 0.119 0.000 1.321 444 L HN 0.567 nan 8.230 nan 0.000 0.413 445 R N 2.263 122.631 120.500 -0.220 0.000 2.590 445 R HA 0.069 4.409 4.340 0.000 0.000 0.274 445 R C 0.849 177.106 176.300 -0.072 0.000 1.061 445 R CA 0.063 56.034 56.100 -0.215 0.000 1.081 445 R CB 0.403 30.476 30.300 -0.379 0.000 0.984 445 R HN 0.660 nan 8.270 nan 0.000 0.448 446 Q N 1.182 120.967 119.800 -0.024 0.000 2.173 446 Q HA -0.184 4.156 4.340 0.000 0.000 0.208 446 Q C 1.812 177.803 176.000 -0.014 0.000 0.989 446 Q CA 1.971 57.773 55.803 -0.002 0.000 0.872 446 Q CB -0.046 28.698 28.738 0.009 0.000 0.909 446 Q HN 0.919 nan 8.270 nan 0.000 0.420 447 G N -0.376 108.402 108.800 -0.036 0.000 2.777 447 G HA2 -0.126 3.834 3.960 0.000 0.000 0.211 447 G HA3 -0.126 3.834 3.960 0.000 0.000 0.211 447 G C 0.199 175.080 174.900 -0.032 0.000 1.149 447 G CA -0.098 44.983 45.100 -0.031 0.000 0.785 447 G HN 0.154 nan 8.290 nan 0.000 0.536 448 D N 1.493 121.865 120.400 -0.046 0.000 2.662 448 D HA 0.080 4.720 4.640 0.000 0.000 0.228 448 D C 2.107 178.408 176.300 0.000 0.000 1.093 448 D CA 0.230 54.208 54.000 -0.036 0.000 1.075 448 D CB 0.022 40.783 40.800 -0.065 0.000 1.122 448 D HN 0.255 nan 8.370 nan 0.000 0.475 449 S N 0.562 116.266 115.700 0.006 0.000 2.423 449 S HA -0.109 4.361 4.470 0.000 0.000 0.231 449 S C 0.878 175.501 174.600 0.038 0.000 1.014 449 S CA 0.067 58.279 58.200 0.020 0.000 0.965 449 S CB 0.107 63.315 63.200 0.013 0.000 0.785 449 S HN 0.257 nan 8.310 nan 0.000 0.495 453 T N 1.042 115.624 114.554 0.047 0.000 2.684 453 T HA -0.118 4.232 4.350 0.000 0.000 0.267 453 T C 1.688 176.419 174.700 0.051 0.000 1.036 453 T CA 1.901 64.027 62.100 0.042 0.000 1.148 453 T CB -0.253 68.642 68.868 0.045 0.000 0.863 453 T HN 0.161 nan 8.240 nan 0.000 0.436 454 V N 1.407 121.383 119.914 0.103 0.000 2.287 454 V HA -0.134 3.986 4.120 0.000 0.000 0.248 454 V C 2.480 178.601 176.094 0.046 0.000 1.053 454 V CA 1.585 63.967 62.300 0.136 0.000 1.027 454 V CB -0.628 31.381 31.823 0.309 0.000 0.646 454 V HN 0.443 nan 8.190 nan 0.000 0.447 455 L N -0.569 120.614 121.223 -0.067 0.000 2.141 455 L HA -0.147 4.193 4.340 0.000 0.000 0.209 455 L C 2.516 179.329 176.870 -0.095 0.000 1.094 455 L CA 1.313 55.994 54.840 -0.265 0.000 0.763 455 L CB -0.571 41.165 42.059 -0.539 0.000 0.908 455 L HN 0.398 nan 8.230 nan 0.000 0.437 456 E N 0.398 120.586 120.200 -0.019 0.000 2.110 456 E HA -0.214 4.136 4.350 0.000 0.000 0.193 456 E C 2.237 178.868 176.600 0.052 0.000 0.988 456 E CA 1.198 57.613 56.400 0.025 0.000 0.804 456 E CB -0.052 29.665 29.700 0.028 0.000 0.745 456 E HN 0.496 nan 8.360 nan 0.000 0.458 457 I N 0.179 120.785 120.570 0.060 0.000 2.163 457 I HA -0.268 3.902 4.170 0.000 0.000 0.240 457 I C 2.430 178.636 176.117 0.148 0.000 1.081 457 I CA 0.953 62.314 61.300 0.102 0.000 1.353 457 I CB -0.356 37.684 38.000 0.068 0.000 1.054 457 I HN 0.141 nan 8.210 nan 0.000 0.407 458 Y N 2.148 122.420 120.300 -0.046 0.000 2.165 458 Y HA -0.276 4.274 4.550 0.000 0.000 0.286 458 Y C 2.721 178.663 175.900 0.070 0.000 1.155 458 Y CA 1.771 59.863 58.100 -0.013 0.000 1.164 458 Y CB -1.102 37.351 38.460 -0.011 0.000 0.978 458 Y HN 0.112 nan 8.280 nan 0.000 0.513 459 T N 1.148 115.717 114.554 0.025 0.000 2.699 459 T HA -0.248 4.102 4.350 0.000 0.000 0.268 459 T C 1.973 176.675 174.700 0.004 0.000 1.036 459 T CA 2.046 64.148 62.100 0.004 0.000 1.147 459 T CB -0.214 68.699 68.868 0.075 0.000 0.862 459 T HN 0.391 nan 8.240 nan 0.000 0.446 460 R N 1.021 121.544 120.500 0.040 0.000 2.091 460 R HA -0.043 4.297 4.340 0.000 0.000 0.238 460 R C 2.841 179.157 176.300 0.027 0.000 1.136 460 R CA 1.428 57.550 56.100 0.036 0.000 0.959 460 R CB -0.586 29.746 30.300 0.053 0.000 0.856 460 R HN 0.395 nan 8.270 nan 0.000 0.437 461 A N 1.467 124.318 122.820 0.052 0.000 1.902 461 A HA -0.111 4.209 4.320 0.000 0.000 0.217 461 A C 2.234 179.830 177.584 0.021 0.000 1.181 461 A CA 1.145 53.218 52.037 0.061 0.000 0.623 461 A CB -0.535 18.561 19.000 0.160 0.000 0.818 461 A HN 0.178 nan 8.150 nan 0.000 0.443 462 L N -0.678 120.513 121.223 -0.054 0.000 2.191 462 L HA -0.197 4.143 4.340 0.000 0.000 0.212 462 L C 2.444 179.290 176.870 -0.040 0.000 1.103 462 L CA 1.364 56.154 54.840 -0.083 0.000 0.769 462 L CB -0.657 41.289 42.059 -0.189 0.000 0.908 462 L HN 0.476 nan 8.230 nan 0.000 0.438 463 E N 0.262 120.448 120.200 -0.023 0.000 2.118 463 E HA -0.248 4.102 4.350 0.000 0.000 0.195 463 E C 2.249 178.846 176.600 -0.005 0.000 0.992 463 E CA 1.132 57.526 56.400 -0.010 0.000 0.804 463 E CB -0.067 29.633 29.700 0.000 0.000 0.741 463 E HN 0.405 nan 8.360 nan 0.000 0.458 464 R N 0.130 120.629 120.500 -0.000 0.000 2.237 464 R HA -0.013 4.327 4.340 0.000 0.000 0.219 464 R C 1.763 178.064 176.300 0.002 0.000 1.080 464 R CA 0.573 56.675 56.100 0.003 0.000 0.995 464 R CB 0.058 30.363 30.300 0.007 0.000 0.875 464 R HN 0.161 nan 8.270 nan 0.000 0.462 465 L N -0.838 120.384 121.223 -0.003 0.000 2.592 465 L HA 0.244 4.584 4.340 0.000 0.000 0.227 465 L C 0.965 177.826 176.870 -0.015 0.000 1.127 465 L CA 0.265 55.099 54.840 -0.010 0.000 0.884 465 L CB 0.330 42.377 42.059 -0.020 0.000 1.065 465 L HN 0.400 nan 8.230 nan 0.000 0.457 466 G N 1.095 109.889 108.800 -0.010 0.000 2.136 466 G HA2 -0.273 3.687 3.960 0.000 0.000 0.242 466 G HA3 -0.273 3.687 3.960 0.000 0.000 0.242 466 G C 0.096 174.990 174.900 -0.011 0.000 0.989 466 G CA -0.202 44.895 45.100 -0.005 0.000 0.682 466 G HN 0.303 nan 8.290 nan 0.000 0.522 467 I N 0.953 121.508 120.570 -0.024 0.000 2.321 467 I HA 0.548 4.718 4.170 0.000 0.000 0.291 467 I C 0.899 176.998 176.117 -0.030 0.000 0.998 467 I CA -0.341 60.939 61.300 -0.033 0.000 1.227 467 I CB 1.856 39.820 38.000 -0.059 0.000 1.368 467 I HN 0.188 nan 8.210 nan 0.000 0.466 468 A N 6.231 129.038 122.820 -0.022 0.000 3.215 468 A HA 0.647 4.967 4.320 0.000 0.000 0.269 468 A C 0.746 178.315 177.584 -0.024 0.000 1.517 468 A CA -0.479 51.549 52.037 -0.014 0.000 1.221 468 A CB -0.477 18.521 19.000 -0.004 0.000 1.160 468 A HN 0.783 nan 8.150 nan 0.000 0.620 469 A N 0.959 123.754 122.820 -0.041 0.000 2.540 469 A HA 0.383 4.703 4.320 0.000 0.000 0.239 469 A C 0.413 177.997 177.584 0.000 0.000 1.061 469 A CA 0.415 52.402 52.037 -0.083 0.000 0.758 469 A CB 0.064 19.017 19.000 -0.079 0.000 0.991 469 A HN 0.757 nan 8.150 nan 0.000 0.502 470 Q N 0.645 120.427 119.800 -0.030 0.000 2.345 470 Q HA 0.586 4.926 4.340 0.000 0.000 0.268 470 Q C -1.164 174.927 176.000 0.151 0.000 1.054 470 Q CA -0.488 55.347 55.803 0.054 0.000 0.835 470 Q CB 2.279 31.032 28.738 0.024 0.000 1.339 470 Q HN 0.727 nan 8.270 nan 0.000 0.447 471 I N 1.482 122.167 120.570 0.192 0.000 2.315 471 I HA 0.166 4.336 4.170 0.000 0.000 0.291 471 I C -0.017 176.188 176.117 0.146 0.000 1.006 471 I CA -0.092 61.345 61.300 0.229 0.000 1.265 471 I CB 1.098 39.207 38.000 0.182 0.000 1.387 471 I HN 0.475 nan 8.210 nan 0.000 0.475 472 E N 7.328 127.619 120.200 0.153 0.000 2.073 472 E HA 0.255 4.605 4.350 0.000 0.000 0.269 472 E C -0.880 175.798 176.600 0.130 0.000 0.917 472 E CA -0.653 55.819 56.400 0.119 0.000 0.757 472 E CB 0.810 30.577 29.700 0.110 0.000 1.111 472 E HN 0.411 nan 8.360 nan 0.000 0.410 473 K N 3.330 123.791 120.400 0.102 0.000 2.234 473 K HA 0.266 4.586 4.320 0.000 0.000 0.277 473 K C -0.312 176.342 176.600 0.089 0.000 1.038 473 K CA -0.496 55.846 56.287 0.092 0.000 0.888 473 K CB 1.324 33.863 32.500 0.065 0.000 1.091 473 K HN 0.338 nan 8.250 nan 0.000 0.467 474 V N -0.445 119.536 119.914 0.112 0.000 2.960 474 V HA 0.423 4.543 4.120 0.000 0.000 0.315 474 V C -0.328 175.823 176.094 0.096 0.000 1.087 474 V CA -1.208 61.159 62.300 0.112 0.000 0.982 474 V CB 1.695 33.606 31.823 0.148 0.000 1.039 474 V HN 0.778 nan 8.190 nan 0.000 0.437 475 D N 1.478 121.926 120.400 0.079 0.000 2.384 475 D HA 0.163 4.803 4.640 0.000 0.000 0.244 475 D C 0.712 177.065 176.300 0.088 0.000 1.251 475 D CA -0.261 53.775 54.000 0.061 0.000 0.961 475 D CB 0.241 41.068 40.800 0.045 0.000 1.116 475 D HN 0.415 nan 8.370 nan 0.000 0.484 476 N N -0.115 118.622 118.700 0.062 0.000 2.188 476 N HA -0.114 4.626 4.740 0.000 0.000 0.184 476 N C 1.704 177.280 175.510 0.109 0.000 1.018 476 N CA 1.555 54.654 53.050 0.082 0.000 0.858 476 N CB -0.732 37.776 38.487 0.035 0.000 0.989 476 N HN 0.632 nan 8.380 nan 0.000 0.426 477 A N 1.170 124.034 122.820 0.073 0.000 1.883 477 A HA -0.153 4.167 4.320 0.000 0.000 0.217 477 A C 2.167 179.793 177.584 0.069 0.000 1.186 477 A CA 1.241 53.315 52.037 0.061 0.000 0.624 477 A CB -0.362 18.663 19.000 0.042 0.000 0.822 477 A HN 0.149 nan 8.150 nan 0.000 0.444 478 Q N -2.002 117.846 119.800 0.081 0.000 2.172 478 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 478 Q C 1.847 177.898 176.000 0.085 0.000 0.964 478 Q CA 1.320 57.166 55.803 0.073 0.000 0.855 478 Q CB -0.472 28.307 28.738 0.069 0.000 0.918 478 Q HN 0.837 nan 8.270 nan 0.000 0.444 479 Y N 1.582 121.892 120.300 0.016 0.000 2.128 479 Y HA -0.255 4.295 4.550 0.000 0.000 0.284 479 Y C 2.281 178.183 175.900 0.004 0.000 1.154 479 Y CA 2.114 60.219 58.100 0.009 0.000 1.149 479 Y CB -0.264 38.195 38.460 -0.001 0.000 0.976 479 Y HN 0.073 nan 8.280 nan 0.000 0.505 480 T N 0.412 115.029 114.554 0.106 0.000 2.684 480 T HA -0.249 4.101 4.350 0.000 0.000 0.267 480 T C 2.087 176.767 174.700 -0.034 0.000 1.036 480 T CA 1.559 63.678 62.100 0.032 0.000 1.148 480 T CB -0.819 68.087 68.868 0.063 0.000 0.863 480 T HN 0.495 nan 8.240 nan 0.000 0.436 481 A N 1.873 124.684 122.820 -0.014 0.000 1.877 481 A HA -0.107 4.213 4.320 0.000 0.000 0.216 481 A C 2.433 179.997 177.584 -0.034 0.000 1.186 481 A CA 1.102 53.131 52.037 -0.013 0.000 0.620 481 A CB -0.352 18.651 19.000 0.006 0.000 0.822 481 A HN 0.234 nan 8.150 nan 0.000 0.443 482 R N -0.509 119.950 120.500 -0.068 0.000 2.075 482 R HA -0.050 4.290 4.340 0.000 0.000 0.232 482 R C 2.119 178.387 176.300 -0.054 0.000 1.126 482 R CA 1.420 57.486 56.100 -0.055 0.000 0.963 482 R CB -1.062 29.196 30.300 -0.071 0.000 0.858 482 R HN 0.435 nan 8.270 nan 0.000 0.435 483 V N 1.237 121.020 119.914 -0.218 0.000 2.358 483 V HA -0.168 3.952 4.120 0.000 0.000 0.246 483 V C 2.546 178.627 176.094 -0.021 0.000 1.047 483 V CA 1.738 63.922 62.300 -0.194 0.000 1.035 483 V CB -0.786 30.781 31.823 -0.425 0.000 0.658 483 V HN 0.302 nan 8.190 nan 0.000 0.452 484 A N -0.283 122.516 122.820 -0.036 0.000 1.933 484 A HA -0.223 4.098 4.320 0.000 0.000 0.218 484 A C 2.020 179.616 177.584 0.019 0.000 1.175 484 A CA 1.717 53.754 52.037 -0.000 0.000 0.628 484 A CB -0.402 18.595 19.000 -0.005 0.000 0.814 484 A HN 0.643 nan 8.150 nan 0.000 0.444 485 E N -0.569 119.643 120.200 0.019 0.000 2.476 485 E HA 0.268 4.618 4.350 0.000 0.000 0.191 485 E C -0.319 176.300 176.600 0.032 0.000 1.064 485 E CA -0.111 56.300 56.400 0.019 0.000 0.866 485 E CB -0.158 29.548 29.700 0.011 0.000 0.952 485 E HN 0.536 nan 8.360 nan 0.000 0.492 486 L N 1.359 122.637 121.223 0.092 0.000 3.717 486 L HA -0.210 4.130 4.340 0.000 0.000 0.414 486 L C -0.014 176.831 176.870 -0.042 0.000 1.228 486 L CA 0.187 55.084 54.840 0.095 0.000 0.918 486 L CB -1.338 40.715 42.059 -0.011 0.000 1.865 486 L HN 0.148 nan 8.230 nan 0.000 0.922 487 D N 1.276 121.736 120.400 0.100 0.000 2.638 487 D HA 0.489 5.129 4.640 0.000 0.000 0.245 487 D C -0.263 176.115 176.300 0.129 0.000 1.176 487 D CA -0.079 53.940 54.000 0.032 0.000 0.996 487 D CB 0.025 40.846 40.800 0.036 0.000 1.012 487 D HN 0.235 nan 8.370 nan 0.000 0.515 488 F N -0.787 119.128 119.950 -0.058 0.000 2.741 488 F HA 0.426 4.953 4.527 0.000 0.000 0.311 488 F C -0.011 175.721 175.800 -0.113 0.000 1.149 488 F CA -0.933 57.026 58.000 -0.069 0.000 0.930 488 F CB 0.689 39.648 39.000 -0.068 0.000 1.312 488 F HN -0.260 nan 8.300 nan 0.000 0.450 489 D N 1.040 121.414 120.400 -0.043 0.000 2.355 489 D HA 0.245 4.885 4.640 0.000 0.000 0.233 489 D C -0.070 176.108 176.300 -0.204 0.000 0.997 489 D CA 1.504 55.280 54.000 -0.372 0.000 0.920 489 D CB 0.271 40.818 40.800 -0.421 0.000 1.063 489 D HN 0.289 nan 8.370 nan 0.000 0.465 490 L N -0.851 120.426 121.223 0.090 0.000 2.371 490 L HA 0.535 4.875 4.340 0.000 0.000 0.262 490 L C -0.247 176.832 176.870 0.347 0.000 1.006 490 L CA -0.351 54.650 54.840 0.268 0.000 0.818 490 L CB 2.522 44.727 42.059 0.243 0.000 1.354 490 L HN -0.161 nan 8.230 nan 0.000 0.415 491 T N 1.299 116.007 114.554 0.257 0.000 2.889 491 T HA 0.601 4.951 4.350 0.000 0.000 0.315 491 T C -2.913 171.962 174.700 0.291 0.000 1.291 491 T CA -1.369 60.845 62.100 0.190 0.000 1.028 491 T CB 2.107 70.847 68.868 -0.212 0.000 1.235 491 T HN 0.177 nan 8.240 nan 0.000 0.491 492 P HA 0.424 nan 4.420 nan 0.000 0.269 492 P C -1.532 175.833 177.300 0.108 0.000 1.209 492 P CA -0.043 63.135 63.100 0.129 0.000 0.776 492 P CB 0.172 31.903 31.700 0.052 0.000 0.876 493 F N 2.339 122.170 119.950 -0.197 0.000 2.588 493 F HA 0.630 5.157 4.527 0.000 0.000 0.314 493 F C -1.021 174.661 175.800 -0.198 0.000 1.134 493 F CA -0.935 56.972 58.000 -0.154 0.000 0.961 493 F CB 1.768 40.702 39.000 -0.109 0.000 1.239 493 F HN 0.045 nan 8.300 nan 0.000 0.448 494 R N 4.206 124.237 120.500 -0.781 0.000 2.575 494 R HA 0.673 5.013 4.340 0.000 0.000 0.293 494 R C -2.022 173.657 176.300 -1.036 0.000 0.983 494 R CA -0.803 54.864 56.100 -0.722 0.000 0.887 494 R CB 1.457 31.513 30.300 -0.406 0.000 1.184 494 R HN 0.698 nan 8.270 nan 0.000 0.445 495 R N 2.713 122.728 120.500 -0.808 0.000 2.473 495 R HA 0.391 4.731 4.340 0.000 0.000 0.303 495 R C -1.341 174.773 176.300 -0.309 0.000 1.002 495 R CA -0.381 55.362 56.100 -0.596 0.000 0.884 495 R CB 0.860 30.901 30.300 -0.432 0.000 1.173 495 R HN 0.675 nan 8.270 nan 0.000 0.464 496 D N 4.695 124.930 120.400 -0.274 0.000 2.302 496 D HA 0.267 4.907 4.640 0.000 0.000 0.248 496 D C -0.204 176.052 176.300 -0.072 0.000 1.094 496 D CA 0.048 53.961 54.000 -0.145 0.000 0.897 496 D CB 1.469 42.203 40.800 -0.110 0.000 1.200 496 D HN 0.378 nan 8.370 nan 0.000 0.429 497 L N 1.071 122.287 121.223 -0.011 0.000 2.386 497 L HA 0.245 4.585 4.340 0.000 0.000 0.271 497 L C 0.452 177.411 176.870 0.148 0.000 0.993 497 L CA -0.798 54.096 54.840 0.090 0.000 0.819 497 L CB 2.123 44.147 42.059 -0.058 0.000 1.294 497 L HN 0.255 nan 8.230 nan 0.000 0.414 498 S N 1.689 117.525 115.700 0.227 0.000 2.592 498 S HA 0.363 4.833 4.470 0.000 0.000 0.271 498 S C 0.755 175.529 174.600 0.290 0.000 1.326 498 S CA -0.497 57.826 58.200 0.206 0.000 1.024 498 S CB 0.628 63.934 63.200 0.175 0.000 0.921 498 S HN 0.576 nan 8.310 nan 0.000 0.527 499 L N 3.114 124.460 121.223 0.205 0.000 2.611 499 L HA 0.194 4.534 4.340 0.000 0.000 0.229 499 L C 0.664 177.602 176.870 0.113 0.000 1.137 499 L CA -0.054 54.898 54.840 0.187 0.000 0.901 499 L CB -0.146 41.996 42.059 0.139 0.000 1.098 499 L HN 0.710 nan 8.230 nan 0.000 0.456 500 S N -0.764 115.003 115.700 0.111 0.000 2.139 500 S HA 0.386 4.856 4.470 0.000 0.000 0.183 500 S C -2.376 172.278 174.600 0.090 0.000 1.473 500 S CA -1.192 57.051 58.200 0.072 0.000 1.263 500 S CB -0.004 63.226 63.200 0.050 0.000 1.170 500 S HN -0.048 nan 8.310 nan 0.000 0.430 501 P HA 0.447 nan 4.420 nan 0.000 0.268 501 P C 0.494 177.844 177.300 0.082 0.000 1.205 501 P CA 0.329 63.530 63.100 0.167 0.000 0.771 501 P CB 0.994 32.876 31.700 0.302 0.000 0.858 502 G N 1.238 110.067 108.800 0.049 0.000 3.247 502 G HA2 0.122 4.082 3.960 0.000 0.000 0.226 502 G HA3 0.122 4.082 3.960 0.000 0.000 0.226 502 G C 0.728 175.604 174.900 -0.041 0.000 1.220 502 G CA -0.345 44.755 45.100 0.001 0.000 0.875 502 G HN 0.455 nan 8.290 nan 0.000 0.606 503 N N 0.521 119.183 118.700 -0.063 0.000 2.348 503 N HA -0.154 4.586 4.740 0.000 0.000 0.185 503 N C 1.970 177.370 175.510 -0.184 0.000 1.019 503 N CA 1.910 54.904 53.050 -0.093 0.000 0.880 503 N CB 0.034 38.475 38.487 -0.076 0.000 0.965 503 N HN 0.506 nan 8.380 nan 0.000 0.437 504 E N 0.410 120.456 120.200 -0.258 0.000 2.267 504 E HA -0.258 4.093 4.350 0.000 0.000 0.197 504 E C 1.131 177.189 176.600 -0.902 0.000 0.998 504 E CA 1.039 57.105 56.400 -0.557 0.000 0.830 504 E CB -0.473 28.883 29.700 -0.573 0.000 0.751 504 E HN 0.517 nan 8.360 nan 0.000 0.491 505 Q N 0.908 120.422 119.800 -0.475 0.000 2.152 505 Q HA -0.105 4.236 4.340 0.000 0.000 0.206 505 Q C 2.246 178.101 176.000 -0.242 0.000 0.985 505 Q CA 1.399 57.044 55.803 -0.264 0.000 0.863 505 Q CB -0.478 28.364 28.738 0.175 0.000 0.904 505 Q HN 0.478 nan 8.270 nan 0.000 0.422 506 R N 0.170 120.562 120.500 -0.180 0.000 2.115 506 R HA 0.001 4.341 4.340 0.000 0.000 0.230 506 R C 2.435 178.648 176.300 -0.144 0.000 1.111 506 R CA 0.707 56.750 56.100 -0.095 0.000 0.976 506 R CB -0.272 29.991 30.300 -0.062 0.000 0.870 506 R HN 0.254 nan 8.270 nan 0.000 0.445 507 L N -0.554 120.505 121.223 -0.274 0.000 2.217 507 L HA -0.130 4.210 4.340 0.000 0.000 0.211 507 L C 1.838 178.625 176.870 -0.138 0.000 1.107 507 L CA 0.934 55.658 54.840 -0.194 0.000 0.783 507 L CB -0.386 41.543 42.059 -0.216 0.000 0.919 507 L HN 0.139 nan 8.230 nan 0.000 0.442 508 Y N -1.556 118.440 120.300 -0.506 0.000 2.314 508 Y HA -0.089 4.461 4.550 0.000 0.000 0.294 508 Y C 1.369 176.853 175.900 -0.694 0.000 1.119 508 Y CA 0.035 57.601 58.100 -0.889 0.000 1.179 508 Y CB -0.484 36.874 38.460 -1.837 0.000 1.025 508 Y HN 0.235 nan 8.280 nan 0.000 0.541 509 W N -1.637 119.724 121.300 0.101 0.000 1.807 509 W HA 0.524 5.184 4.660 0.000 0.000 0.251 509 W C 0.976 177.457 176.519 -0.064 0.000 0.848 509 W CA -0.458 56.863 57.345 -0.041 0.000 1.157 509 W CB -0.345 29.068 29.460 -0.078 0.000 0.992 509 W HN -0.134 nan 8.180 nan 0.000 0.506 510 G N 1.265 110.139 108.800 0.124 0.000 2.527 510 G HA2 0.284 4.244 3.960 0.000 0.000 0.248 510 G HA3 0.284 4.244 3.960 0.000 0.000 0.248 510 G C 1.005 175.941 174.900 0.060 0.000 1.231 510 G CA 0.327 45.477 45.100 0.082 0.000 0.838 510 G HN 0.084 nan 8.290 nan 0.000 0.570 511 S N 0.503 116.238 115.700 0.057 0.000 2.399 511 S HA -0.236 4.234 4.470 0.000 0.000 0.231 511 S C 1.870 176.502 174.600 0.053 0.000 1.022 511 S CA 1.667 59.894 58.200 0.045 0.000 0.983 511 S CB -0.514 62.713 63.200 0.045 0.000 0.803 511 S HN 0.793 nan 8.310 nan 0.000 0.480 512 H N 2.204 121.272 119.070 -0.004 0.000 2.457 512 H HA 0.025 4.582 4.556 0.000 0.000 0.294 512 H C 2.138 177.460 175.328 -0.010 0.000 1.064 512 H CA 1.642 57.686 56.048 -0.007 0.000 1.330 512 H CB -0.236 29.520 29.762 -0.011 0.000 1.395 512 H HN 0.628 nan 8.280 nan 0.000 0.541 513 S N -0.547 115.148 115.700 -0.007 0.000 2.501 513 S HA 0.247 4.717 4.470 0.000 0.000 0.220 513 S C 1.230 175.794 174.600 -0.060 0.000 0.997 513 S CA -0.029 58.143 58.200 -0.047 0.000 0.919 513 S CB -0.147 63.051 63.200 -0.004 0.000 0.778 513 S HN 0.526 nan 8.310 nan 0.000 0.523 514 A N 1.156 123.946 122.820 -0.050 0.000 2.546 514 A HA 0.501 4.821 4.320 0.000 0.000 0.243 514 A C 1.595 179.144 177.584 -0.059 0.000 1.063 514 A CA 0.256 52.267 52.037 -0.044 0.000 0.757 514 A CB -1.135 17.846 19.000 -0.032 0.000 0.991 514 A HN 1.545 nan 8.150 nan 0.000 0.503 515 G N 0.865 109.638 108.800 -0.045 0.000 2.196 515 G HA2 -0.237 3.723 3.960 0.000 0.000 0.268 515 G HA3 -0.237 3.723 3.960 0.000 0.000 0.268 515 G C 0.276 175.142 174.900 -0.057 0.000 0.975 515 G CA 0.676 45.746 45.100 -0.049 0.000 0.648 515 G HN 0.852 nan 8.290 nan 0.000 0.538 516 Q N 0.722 120.481 119.800 -0.068 0.000 2.295 516 Q HA 0.373 4.713 4.340 0.000 0.000 0.259 516 Q C -2.137 173.846 176.000 -0.029 0.000 0.976 516 Q CA -1.946 53.818 55.803 -0.064 0.000 0.923 516 Q CB 0.935 29.625 28.738 -0.081 0.000 1.185 516 Q HN 0.231 nan 8.270 nan 0.000 0.410 517 P HA 0.008 nan 4.420 nan 0.000 0.264 517 P C 0.666 177.967 177.300 0.001 0.000 1.183 517 P CA 0.957 64.054 63.100 -0.005 0.000 0.763 517 P CB 0.560 32.257 31.700 -0.006 0.000 0.807 518 G N 1.305 110.112 108.800 0.010 0.000 2.225 518 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 518 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 518 G C 0.605 175.515 174.900 0.017 0.000 0.988 518 G CA 0.318 45.425 45.100 0.011 0.000 0.625 518 G HN 0.793 nan 8.290 nan 0.000 0.527 519 T N 0.641 115.206 114.554 0.017 0.000 2.939 519 T HA 0.306 4.656 4.350 0.000 0.000 0.319 519 T C 1.950 176.674 174.700 0.040 0.000 1.082 519 T CA 0.566 62.679 62.100 0.021 0.000 1.133 519 T CB 0.372 69.245 68.868 0.009 0.000 1.019 519 T HN 0.242 nan 8.240 nan 0.000 0.548 520 R N 2.767 123.293 120.500 0.043 0.000 2.237 520 R HA -0.008 4.332 4.340 0.000 0.000 0.219 520 R C 0.960 177.298 176.300 0.062 0.000 1.080 520 R CA 0.336 56.464 56.100 0.046 0.000 0.995 520 R CB -0.754 29.591 30.300 0.076 0.000 0.875 520 R HN 0.519 nan 8.270 nan 0.000 0.462 521 N N 1.905 120.630 118.700 0.042 0.000 3.178 521 N HA 0.048 4.788 4.740 0.000 0.000 0.300 521 N C -0.136 175.404 175.510 0.050 0.000 1.242 521 N CA 0.087 53.156 53.050 0.032 0.000 1.192 521 N CB -0.312 38.179 38.487 0.006 0.000 1.463 521 N HN 0.100 nan 8.380 nan 0.000 0.539 525 A N 0.504 123.174 122.820 -0.251 0.000 2.524 525 A HA 0.698 5.018 4.320 0.000 0.000 0.250 525 A C 0.718 178.256 177.584 -0.077 0.000 1.078 525 A CA 0.807 52.647 52.037 -0.328 0.000 0.761 525 A CB 0.451 19.111 19.000 -0.568 0.000 1.012 525 A HN 1.886 nan 8.150 nan 0.000 0.500 526 A N 2.626 125.446 122.820 0.001 0.000 2.768 526 A HA 0.587 4.907 4.320 0.000 0.000 0.298 526 A C -0.313 177.294 177.584 0.038 0.000 1.159 526 A CA 0.360 52.410 52.037 0.022 0.000 0.783 526 A CB 0.275 19.288 19.000 0.022 0.000 1.333 526 A HN 1.854 nan 8.150 nan 0.000 0.412 527 S N 2.781 118.493 115.700 0.019 0.000 2.571 527 S HA 0.712 5.182 4.470 0.000 0.000 0.284 527 S C -2.431 172.138 174.600 -0.053 0.000 1.128 527 S CA -1.255 56.944 58.200 -0.002 0.000 0.970 527 S CB 1.771 64.967 63.200 -0.006 0.000 1.039 527 S HN 0.135 nan 8.310 nan 0.000 0.485 528 P HA -0.004 nan 4.420 nan 0.000 0.219 528 P C 1.348 178.412 177.300 -0.395 0.000 1.146 528 P CA 1.449 64.512 63.100 -0.062 0.000 0.808 528 P CB 0.068 31.845 31.700 0.128 0.000 0.779 529 A N -0.709 121.789 122.820 -0.538 0.000 1.898 529 A HA -0.151 4.169 4.320 0.000 0.000 0.216 529 A C 2.192 179.455 177.584 -0.535 0.000 1.181 529 A CA 1.259 52.726 52.037 -0.951 0.000 0.620 529 A CB -1.491 17.197 19.000 -0.519 0.000 0.819 529 A HN 0.094 nan 8.150 nan 0.000 0.442 530 I N 0.017 120.417 120.570 -0.283 0.000 2.179 530 I HA -0.253 3.917 4.170 0.000 0.000 0.242 530 I C 1.869 177.911 176.117 -0.125 0.000 1.088 530 I CA 1.596 62.798 61.300 -0.163 0.000 1.357 530 I CB -0.486 37.470 38.000 -0.073 0.000 1.051 530 I HN 0.255 nan 8.210 nan 0.000 0.409 531 D N 1.292 121.622 120.400 -0.118 0.000 2.144 531 D HA -0.053 4.587 4.640 0.000 0.000 0.199 531 D C 1.182 177.431 176.300 -0.084 0.000 0.984 531 D CA 1.046 55.008 54.000 -0.062 0.000 0.834 531 D CB -0.301 40.479 40.800 -0.034 0.000 0.955 531 D HN 0.323 nan 8.370 nan 0.000 0.465 535 D N 1.945 122.341 120.400 -0.007 0.000 2.144 535 D HA -0.091 4.549 4.640 0.000 0.000 0.199 535 D C 1.359 177.659 176.300 0.001 0.000 0.984 535 D CA 1.108 55.107 54.000 -0.002 0.000 0.834 535 D CB -0.042 40.760 40.800 0.003 0.000 0.955 535 D HN 0.139 nan 8.370 nan 0.000 0.465 539 A N 0.674 123.492 122.820 -0.003 0.000 2.288 539 A HA 0.657 4.977 4.320 0.000 0.000 0.216 539 A C 1.177 178.761 177.584 -0.001 0.000 1.199 539 A CA 0.626 52.662 52.037 -0.001 0.000 0.891 539 A CB 0.067 19.069 19.000 0.002 0.000 0.923 539 A HN 0.217 nan 8.150 nan 0.000 0.500 540 A N 0.790 123.608 122.820 -0.003 0.000 2.546 540 A HA 0.373 4.693 4.320 0.000 0.000 0.243 540 A C 1.225 178.806 177.584 -0.004 0.000 1.063 540 A CA 0.982 53.017 52.037 -0.004 0.000 0.757 540 A CB -0.176 18.818 19.000 -0.009 0.000 0.991 540 A HN 0.839 nan 8.150 nan 0.000 0.503 541 T N -1.106 113.446 114.554 -0.003 0.000 3.084 541 T HA 0.365 4.715 4.350 0.000 0.000 0.270 541 T C 0.431 175.129 174.700 -0.002 0.000 1.008 541 T CA 0.547 62.646 62.100 -0.002 0.000 0.900 541 T CB -0.524 68.343 68.868 -0.001 0.000 1.084 541 T HN 1.208 nan 8.240 nan 0.000 0.538 542 T N -2.078 112.474 114.554 -0.003 0.000 2.906 542 T HA 0.493 4.843 4.350 0.000 0.000 0.295 542 T C 0.707 175.403 174.700 -0.005 0.000 1.075 542 T CA -0.677 61.421 62.100 -0.003 0.000 1.005 542 T CB 2.527 71.394 68.868 -0.002 0.000 1.136 542 T HN 0.036 nan 8.240 nan 0.000 0.498 543 E N 0.406 120.603 120.200 -0.005 0.000 2.077 543 E HA -0.208 4.142 4.350 0.000 0.000 0.193 543 E C 0.952 177.546 176.600 -0.009 0.000 0.989 543 E CA 1.648 58.043 56.400 -0.007 0.000 0.800 543 E CB -0.106 29.591 29.700 -0.005 0.000 0.746 543 E HN 0.685 nan 8.360 nan 0.000 0.452 544 D N 0.288 120.684 120.400 -0.006 0.000 2.144 544 D HA -0.173 4.467 4.640 0.000 0.000 0.199 544 D C 1.863 178.159 176.300 -0.006 0.000 0.984 544 D CA 1.171 55.168 54.000 -0.005 0.000 0.834 544 D CB -0.205 40.594 40.800 -0.001 0.000 0.955 544 D HN 0.230 nan 8.370 nan 0.000 0.465 545 E N 0.261 120.458 120.200 -0.006 0.000 2.072 545 E HA -0.120 4.230 4.350 0.000 0.000 0.191 545 E C 1.927 178.519 176.600 -0.014 0.000 0.985 545 E CA 0.426 56.823 56.400 -0.006 0.000 0.801 545 E CB -0.304 29.395 29.700 -0.003 0.000 0.750 545 E HN 0.120 nan 8.360 nan 0.000 0.452 546 L N 0.278 121.490 121.223 -0.018 0.000 2.046 546 L HA -0.104 4.236 4.340 0.000 0.000 0.208 546 L C 2.137 178.978 176.870 -0.047 0.000 1.077 546 L CA 2.201 57.023 54.840 -0.030 0.000 0.747 546 L CB -1.033 41.010 42.059 -0.027 0.000 0.896 546 L HN 0.154 nan 8.230 nan 0.000 0.432 547 T N -0.102 114.428 114.554 -0.040 0.000 2.746 547 T HA -0.132 4.218 4.350 0.000 0.000 0.267 547 T C 1.905 176.581 174.700 -0.041 0.000 1.039 547 T CA 1.341 63.413 62.100 -0.047 0.000 1.142 547 T CB -0.487 68.364 68.868 -0.028 0.000 0.866 547 T HN 0.528 nan 8.240 nan 0.000 0.444 548 A N 1.455 124.261 122.820 -0.023 0.000 1.877 548 A HA 0.144 4.464 4.320 0.000 0.000 0.216 548 A C 2.635 180.207 177.584 -0.020 0.000 1.186 548 A CA 1.860 53.891 52.037 -0.011 0.000 0.620 548 A CB -1.115 17.885 19.000 -0.001 0.000 0.822 548 A HN 0.504 nan 8.150 nan 0.000 0.443 549 A N -1.122 121.681 122.820 -0.029 0.000 1.930 549 A HA -0.052 4.268 4.320 0.000 0.000 0.217 549 A C 2.273 179.818 177.584 -0.064 0.000 1.175 549 A CA 2.222 54.238 52.037 -0.035 0.000 0.627 549 A CB -1.087 17.897 19.000 -0.027 0.000 0.815 549 A HN 0.442 nan 8.150 nan 0.000 0.443 550 T N -0.530 113.964 114.554 -0.100 0.000 2.857 550 T HA -0.071 4.279 4.350 0.000 0.000 0.266 550 T C 2.045 176.650 174.700 -0.158 0.000 1.048 550 T CA 1.269 63.254 62.100 -0.193 0.000 1.139 550 T CB -0.185 68.494 68.868 -0.315 0.000 0.874 550 T HN 0.495 nan 8.240 nan 0.000 0.455 551 R N 1.039 121.492 120.500 -0.077 0.000 2.096 551 R HA 0.041 4.381 4.340 0.000 0.000 0.235 551 R C 2.807 179.130 176.300 0.037 0.000 1.127 551 R CA 1.233 57.350 56.100 0.028 0.000 0.968 551 R CB -0.438 29.895 30.300 0.057 0.000 0.861 551 R HN 0.357 nan 8.270 nan 0.000 0.440 552 A N 1.315 124.125 122.820 -0.017 0.000 1.877 552 A HA -0.170 4.150 4.320 0.000 0.000 0.216 552 A C 2.083 179.614 177.584 -0.089 0.000 1.186 552 A CA 1.097 53.102 52.037 -0.053 0.000 0.620 552 A CB -0.534 18.441 19.000 -0.042 0.000 0.822 552 A HN 0.245 nan 8.150 nan 0.000 0.443 553 L N 0.417 121.595 121.223 -0.076 0.000 1.990 553 L HA -0.220 4.120 4.340 0.000 0.000 0.213 553 L C 1.994 178.812 176.870 -0.087 0.000 1.072 553 L CA 2.913 57.698 54.840 -0.092 0.000 0.755 553 L CB -0.779 41.256 42.059 -0.040 0.000 0.889 553 L HN 0.468 nan 8.230 nan 0.000 0.432 554 D N -0.842 119.592 120.400 0.058 0.000 2.133 554 D HA -0.261 4.379 4.640 0.000 0.000 0.195 554 D C 2.384 178.727 176.300 0.072 0.000 0.997 554 D CA 1.451 55.589 54.000 0.230 0.000 0.840 554 D CB -0.102 40.974 40.800 0.461 0.000 0.947 554 D HN 0.340 nan 8.370 nan 0.000 0.452 555 R N -0.295 120.107 120.500 -0.163 0.000 2.070 555 R HA -0.094 4.246 4.340 0.000 0.000 0.233 555 R C 2.250 178.303 176.300 -0.412 0.000 1.137 555 R CA 1.373 57.077 56.100 -0.661 0.000 0.945 555 R CB -0.322 29.609 30.300 -0.615 0.000 0.845 555 R HN 0.101 nan 8.270 nan 0.000 0.430 556 V N 1.508 121.253 119.914 -0.282 0.000 2.343 556 V HA -0.243 3.877 4.120 0.000 0.000 0.247 556 V C 2.400 178.347 176.094 -0.245 0.000 1.051 556 V CA 1.614 63.763 62.300 -0.251 0.000 1.036 556 V CB -0.407 31.289 31.823 -0.212 0.000 0.654 556 V HN 0.341 nan 8.190 nan 0.000 0.451 557 L N -0.301 120.749 121.223 -0.289 0.000 2.046 557 L HA -0.185 4.155 4.340 0.000 0.000 0.208 557 L C 2.634 179.407 176.870 -0.162 0.000 1.077 557 L CA 2.042 56.647 54.840 -0.392 0.000 0.747 557 L CB -0.973 40.416 42.059 -1.116 0.000 0.896 557 L HN 0.353 nan 8.230 nan 0.000 0.432 558 T N -0.261 114.291 114.554 -0.003 0.000 2.777 558 T HA -0.113 4.237 4.350 0.000 0.000 0.266 558 T C 1.913 176.516 174.700 -0.162 0.000 1.040 558 T CA 1.238 63.455 62.100 0.195 0.000 1.141 558 T CB -0.191 68.913 68.868 0.394 0.000 0.868 558 T HN 0.431 nan 8.240 nan 0.000 0.444 559 A N 1.224 123.829 122.820 -0.358 0.000 2.066 559 A HA 0.257 4.577 4.320 0.000 0.000 0.218 559 A C 2.524 179.722 177.584 -0.643 0.000 1.157 559 A CA 1.336 52.974 52.037 -0.665 0.000 0.670 559 A CB -1.070 17.626 19.000 -0.507 0.000 0.804 559 A HN 0.501 nan 8.150 nan 0.000 0.453 560 G N -0.683 107.749 108.800 -0.614 0.000 2.470 560 G HA2 -0.093 3.867 3.960 0.000 0.000 0.220 560 G HA3 -0.093 3.867 3.960 0.000 0.000 0.220 560 G C 0.858 175.137 174.900 -1.036 0.000 1.121 560 G CA 0.502 44.982 45.100 -1.033 0.000 0.766 560 G HN 0.577 nan 8.290 nan 0.000 0.553 561 R N -2.017 118.114 120.500 -0.614 0.000 3.336 561 R HA -0.206 4.134 4.340 0.000 0.000 0.260 561 R C 0.214 176.388 176.300 -0.210 0.000 1.032 561 R CA 0.534 56.452 56.100 -0.304 0.000 0.693 561 R CB -2.161 28.015 30.300 -0.206 0.000 1.134 561 R HN 0.518 nan 8.270 nan 0.000 0.433 562 Y N -1.535 118.781 120.300 0.027 0.000 2.503 562 Y HA 0.224 4.774 4.550 0.000 0.000 0.278 562 Y C 1.167 177.060 175.900 -0.012 0.000 1.111 562 Y CA 0.291 58.403 58.100 0.020 0.000 1.270 562 Y CB 0.961 39.434 38.460 0.021 0.000 1.063 562 Y HN -0.009 nan 8.280 nan 0.000 0.548 563 V N 1.010 121.004 119.914 0.133 0.000 2.760 563 V HA 0.285 4.406 4.120 0.000 0.000 0.309 563 V C -0.492 175.575 176.094 -0.046 0.000 1.077 563 V CA -1.379 60.926 62.300 0.008 0.000 0.910 563 V CB 2.580 34.374 31.823 -0.048 0.000 1.008 563 V HN -0.094 nan 8.190 nan 0.000 0.424 564 I N 6.334 126.853 120.570 -0.084 0.000 2.308 564 I HA 0.274 4.444 4.170 0.000 0.000 0.293 564 I C -2.341 173.545 176.117 -0.384 0.000 1.078 564 I CA -1.452 59.707 61.300 -0.234 0.000 1.292 564 I CB 1.154 38.969 38.000 -0.309 0.000 1.423 564 I HN 0.390 nan 8.210 nan 0.000 0.493 565 P HA 0.314 nan 4.420 nan 0.000 0.282 565 P C -0.232 176.840 177.300 -0.381 0.000 1.249 565 P CA -0.254 62.629 63.100 -0.361 0.000 0.806 565 P CB 1.095 32.608 31.700 -0.311 0.000 0.984 566 I N -0.500 119.827 120.570 -0.405 0.000 4.120 566 I HA 0.708 4.878 4.170 0.000 0.000 0.239 566 I C -0.260 175.754 176.117 -0.172 0.000 1.195 566 I CA -1.174 59.962 61.300 -0.273 0.000 1.348 566 I CB 0.442 38.010 38.000 -0.720 0.000 1.409 566 I HN 0.269 nan 8.210 nan 0.000 0.474 567 W N 1.488 122.896 121.300 0.181 0.000 2.116 567 W HA 0.710 5.370 4.660 0.000 0.000 0.374 567 W C 0.248 176.762 176.519 -0.009 0.000 1.445 567 W CA -0.448 56.957 57.345 0.100 0.000 1.582 567 W CB -0.081 29.492 29.460 0.189 0.000 1.263 567 W HN 1.036 nan 8.180 nan 0.000 0.683 568 R N 0.000 120.651 120.500 0.251 0.000 2.786 568 R HA 0.000 4.340 4.340 0.000 0.000 0.208 568 R CA 0.000 56.180 56.100 0.133 0.000 0.921 568 R CB 0.000 30.429 30.300 0.214 0.000 0.687 568 R HN 0.000 nan 8.270 nan 0.000 0.535