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 2ghw_1_C DATA FIRST_RESID 318 DATA SEQUENCE NITNLcPFGE VFNATKFPSV YAWERKKISN cVADYSVLYN STFFSTFKCY DATA SEQUENCE GVSATKLNDL CFSNVYADSF VVKGDDVRQI APGQTGVIAD YNYKLPDDFM DATA SEQUENCE GCVLAWNTRN IDATSTGNYN YKYRYLRHGK LRPFERDISN VPFSPDGKPc DATA SEQUENCE TPPALNcYWP LNDYGFYTTT GIGYQPYRVV VLSFELLN 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 318 N HA 0.000 nan 4.740 nan 0.000 0.220 318 N C 0.000 175.513 175.510 0.004 0.000 1.280 318 N CA 0.000 53.052 53.050 0.003 0.000 0.885 318 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 319 I N -0.339 120.235 120.570 0.006 0.000 2.739 319 I HA 0.146 4.316 4.170 -0.000 0.000 0.287 319 I C 0.054 176.176 176.117 0.008 0.000 1.558 319 I CA -0.016 61.286 61.300 0.004 0.000 1.050 319 I CB 1.865 39.851 38.000 -0.023 0.000 1.432 319 I HN -0.143 nan 8.210 nan 0.000 0.432 320 T N 2.779 117.349 114.554 0.027 0.000 3.146 320 T HA 0.081 4.431 4.350 -0.000 0.000 0.235 320 T C 0.406 175.122 174.700 0.026 0.000 0.985 320 T CA 0.642 62.762 62.100 0.035 0.000 1.265 320 T CB -0.040 68.864 68.868 0.060 0.000 0.946 320 T HN 0.725 nan 8.240 nan 0.000 0.418 321 N N 1.850 120.577 118.700 0.044 0.000 3.044 321 N HA 0.429 5.169 4.740 -0.000 0.000 0.254 321 N C -0.691 174.790 175.510 -0.049 0.000 1.253 321 N CA -0.319 52.748 53.050 0.028 0.000 0.944 321 N CB -0.150 38.389 38.487 0.086 0.000 1.217 321 N HN 0.234 nan 8.380 nan 0.000 0.498 322 L N 0.583 121.762 121.223 -0.075 0.000 2.439 322 L HA 0.200 4.540 4.340 -0.000 0.000 0.269 322 L C 0.452 177.240 176.870 -0.137 0.000 1.179 322 L CA -0.958 53.814 54.840 -0.114 0.000 0.828 322 L CB 0.570 42.595 42.059 -0.058 0.000 1.106 322 L HN 0.512 nan 8.230 nan 0.000 0.467 323 c N 3.735 122.200 118.600 -0.225 0.000 2.638 323 c HA 0.108 4.678 4.570 -0.000 0.000 0.410 323 c C -1.528 172.293 174.090 -0.449 0.000 1.404 323 c CA -0.960 55.127 56.329 -0.403 0.000 1.651 323 c CB -0.880 41.218 42.510 -0.686 0.000 2.495 323 c HN 0.463 nan 8.230 nan 0.000 0.606 324 P HA 0.062 nan 4.420 nan 0.000 0.256 324 P C 0.333 177.586 177.300 -0.078 0.000 1.688 324 P CA 0.411 63.441 63.100 -0.118 0.000 1.162 324 P CB -0.178 31.489 31.700 -0.056 0.000 1.870 325 F N 1.303 121.345 119.950 0.153 0.000 2.365 325 F HA -0.044 4.484 4.527 0.000 0.000 0.300 325 F C 2.610 178.603 175.800 0.322 0.000 1.090 325 F CA 0.896 59.060 58.000 0.274 0.000 1.408 325 F CB -0.514 38.743 39.000 0.429 0.000 1.060 325 F HN 0.240 nan 8.300 nan 0.000 0.534 326 G N 0.715 109.722 108.800 0.344 0.000 2.469 326 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 326 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 326 G C 1.491 176.514 174.900 0.205 0.000 1.136 326 G CA 1.157 46.397 45.100 0.233 0.000 0.759 326 G HN 0.539 nan 8.290 nan 0.000 0.562 327 E N 0.177 120.465 120.200 0.148 0.000 2.338 327 E HA -0.021 4.329 4.350 -0.000 0.000 0.197 327 E C 2.155 178.817 176.600 0.104 0.000 1.007 327 E CA 0.965 57.429 56.400 0.107 0.000 0.849 327 E CB -0.183 29.553 29.700 0.059 0.000 0.774 327 E HN 0.350 nan 8.360 nan 0.000 0.506 328 V N -0.005 119.964 119.914 0.092 0.000 2.599 328 V HA -0.083 4.037 4.120 -0.000 0.000 0.245 328 V C 1.641 177.776 176.094 0.068 0.000 1.046 328 V CA 1.107 63.387 62.300 -0.032 0.000 1.065 328 V CB -0.441 31.258 31.823 -0.207 0.000 0.703 328 V HN 0.170 nan 8.190 nan 0.000 0.464 329 F N 0.536 120.665 119.950 0.299 0.000 2.262 329 F HA 0.107 4.634 4.527 -0.000 0.000 0.292 329 F C 1.919 177.890 175.800 0.284 0.000 1.081 329 F CA 0.733 58.902 58.000 0.281 0.000 1.355 329 F CB -0.379 38.573 39.000 -0.080 0.000 1.069 329 F HN 0.171 nan 8.300 nan 0.000 0.506 330 N N 0.622 119.528 118.700 0.344 0.000 2.370 330 N HA 0.149 4.889 4.740 -0.000 0.000 0.198 330 N C 0.189 175.873 175.510 0.290 0.000 1.156 330 N CA 0.215 53.425 53.050 0.267 0.000 0.839 330 N CB -0.323 38.257 38.487 0.155 0.000 0.989 330 N HN 0.025 nan 8.380 nan 0.000 0.468 331 A N 0.008 123.055 122.820 0.378 0.000 2.492 331 A HA 0.186 4.506 4.320 -0.000 0.000 0.254 331 A C 1.415 179.226 177.584 0.377 0.000 1.091 331 A CA -0.061 52.169 52.037 0.323 0.000 0.768 331 A CB 0.204 19.358 19.000 0.256 0.000 1.028 331 A HN 0.188 nan 8.150 nan 0.000 0.498 332 T N 2.162 116.866 114.554 0.251 0.000 2.708 332 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 332 T C 0.754 175.615 174.700 0.268 0.000 1.037 332 T CA 1.605 63.837 62.100 0.219 0.000 1.146 332 T CB -0.157 68.798 68.868 0.146 0.000 0.865 332 T HN 0.701 nan 8.240 nan 0.000 0.435 333 K N 0.609 121.171 120.400 0.270 0.000 2.182 333 K HA 0.522 4.842 4.320 -0.000 0.000 0.262 333 K C -1.399 175.443 176.600 0.404 0.000 0.957 333 K CA -0.526 55.932 56.287 0.285 0.000 0.842 333 K CB 1.440 34.038 32.500 0.163 0.000 1.099 333 K HN 0.018 nan 8.250 nan 0.000 0.438 334 F N 2.922 122.997 119.950 0.208 0.000 2.522 334 F HA 0.395 4.922 4.527 -0.000 0.000 0.324 334 F C -1.933 174.064 175.800 0.329 0.000 1.077 334 F CA -2.219 55.914 58.000 0.222 0.000 0.944 334 F CB 1.502 40.590 39.000 0.147 0.000 1.175 334 F HN 0.425 nan 8.300 nan 0.000 0.468 335 P HA 0.275 nan 4.420 nan 0.000 0.279 335 P C -0.846 176.747 177.300 0.489 0.000 1.276 335 P CA -0.461 62.827 63.100 0.313 0.000 0.801 335 P CB 0.961 32.756 31.700 0.159 0.000 1.127 336 S N -0.398 115.540 115.700 0.397 0.000 2.585 336 S HA 0.035 4.505 4.470 -0.000 0.000 0.273 336 S C 1.485 176.311 174.600 0.376 0.000 1.339 336 S CA -0.608 57.883 58.200 0.486 0.000 1.028 336 S CB 0.811 64.262 63.200 0.418 0.000 0.906 336 S HN 0.390 nan 8.310 nan 0.000 0.528 337 V N 3.347 123.533 119.914 0.453 0.000 2.490 337 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 337 V C 1.735 177.987 176.094 0.264 0.000 1.061 337 V CA 2.105 64.551 62.300 0.243 0.000 1.064 337 V CB -0.821 31.119 31.823 0.196 0.000 0.670 337 V HN 0.972 nan 8.190 nan 0.000 0.461 338 Y N 0.746 121.197 120.300 0.250 0.000 2.293 338 Y HA 0.275 4.825 4.550 -0.000 0.000 0.291 338 Y C 1.548 177.546 175.900 0.162 0.000 1.137 338 Y CA 1.199 59.426 58.100 0.213 0.000 1.202 338 Y CB -0.655 37.893 38.460 0.148 0.000 0.990 338 Y HN 0.185 nan 8.280 nan 0.000 0.537 339 A N 2.199 124.593 122.820 -0.710 0.000 3.106 339 A HA 0.233 4.553 4.320 -0.000 0.000 0.306 339 A C -0.138 177.303 177.584 -0.238 0.000 1.192 339 A CA -0.746 50.887 52.037 -0.673 0.000 0.994 339 A CB -1.338 17.080 19.000 -0.969 0.000 1.107 339 A HN 0.542 nan 8.150 nan 0.000 0.585 340 W N 0.407 121.656 121.300 -0.085 0.000 2.158 340 W HA 0.479 5.140 4.660 0.001 0.000 0.339 340 W C -0.834 175.717 176.519 0.054 0.000 1.294 340 W CA -0.153 57.220 57.345 0.046 0.000 1.231 340 W CB 0.144 29.648 29.460 0.073 0.000 1.143 340 W HN 0.365 nan 8.180 nan 0.000 0.571 341 E N 2.044 122.438 120.200 0.324 0.000 2.199 341 E HA 0.346 4.695 4.350 -0.000 0.000 0.269 341 E C -0.774 175.993 176.600 0.278 0.000 0.899 341 E CA -1.085 55.390 56.400 0.126 0.000 0.772 341 E CB 2.585 32.300 29.700 0.024 0.000 1.155 341 E HN 0.336 nan 8.360 nan 0.000 0.408 342 R N 2.442 123.061 120.500 0.198 0.000 2.407 342 R HA 0.300 4.640 4.340 -0.000 0.000 0.303 342 R C -0.818 175.559 176.300 0.128 0.000 0.981 342 R CA -0.517 55.730 56.100 0.246 0.000 0.905 342 R CB 0.908 31.370 30.300 0.270 0.000 1.099 342 R HN 0.286 nan 8.270 nan 0.000 0.459 343 K N 3.576 124.045 120.400 0.116 0.000 2.345 343 K HA 0.229 4.549 4.320 -0.000 0.000 0.255 343 K C -1.366 175.286 176.600 0.087 0.000 0.934 343 K CA -0.704 55.624 56.287 0.068 0.000 0.801 343 K CB 1.618 34.123 32.500 0.008 0.000 1.137 343 K HN 0.505 nan 8.250 nan 0.000 0.424 344 K N 5.555 125.992 120.400 0.061 0.000 2.213 344 K HA 0.340 4.660 4.320 -0.000 0.000 0.270 344 K C -0.818 175.724 176.600 -0.097 0.000 1.002 344 K CA -0.536 55.721 56.287 -0.049 0.000 0.868 344 K CB 0.707 33.208 32.500 0.001 0.000 1.093 344 K HN 0.522 nan 8.250 nan 0.000 0.454 345 I N 4.006 124.481 120.570 -0.159 0.000 2.328 345 I HA 0.116 4.286 4.170 -0.000 0.000 0.287 345 I C 0.151 176.180 176.117 -0.147 0.000 1.012 345 I CA -0.597 60.620 61.300 -0.138 0.000 1.195 345 I CB 1.548 39.446 38.000 -0.170 0.000 1.350 345 I HN 0.579 nan 8.210 nan 0.000 0.464 346 S N 3.796 119.440 115.700 -0.094 0.000 2.617 346 S HA 0.418 4.887 4.470 -0.000 0.000 0.283 346 S C 0.129 174.726 174.600 -0.005 0.000 1.189 346 S CA -0.603 57.559 58.200 -0.064 0.000 1.036 346 S CB 0.944 64.119 63.200 -0.042 0.000 1.014 346 S HN 0.762 nan 8.310 nan 0.000 0.522 347 N N -0.188 118.538 118.700 0.044 0.000 2.667 347 N HA -0.140 4.600 4.740 -0.000 0.000 0.263 347 N C -0.414 175.245 175.510 0.248 0.000 1.038 347 N CA 1.110 54.239 53.050 0.132 0.000 0.749 347 N CB -2.046 36.477 38.487 0.061 0.000 0.892 347 N HN 1.031 nan 8.380 nan 0.000 0.546 348 c N -3.621 115.134 118.600 0.258 0.000 3.311 348 c HA 0.685 5.255 4.570 -0.000 0.000 0.325 348 c C 0.091 174.026 174.090 -0.259 0.000 1.352 348 c CA -1.267 55.109 56.329 0.078 0.000 1.308 348 c CB 0.930 43.414 42.510 -0.043 0.000 1.619 348 c HN 0.095 nan 8.230 nan 0.000 0.469 349 V N 2.153 121.713 119.914 -0.591 0.000 2.427 349 V HA 0.507 4.627 4.120 -0.000 0.000 0.268 349 V C 1.076 177.056 176.094 -0.190 0.000 1.046 349 V CA 0.506 62.446 62.300 -0.600 0.000 0.970 349 V CB 0.559 31.981 31.823 -0.668 0.000 1.001 349 V HN 1.271 nan 8.190 nan 0.000 0.476 350 A N 3.882 126.693 122.820 -0.015 0.000 2.438 350 A HA 0.264 4.584 4.320 -0.000 0.000 0.280 350 A C 0.395 178.156 177.584 0.296 0.000 1.160 350 A CA -0.035 52.180 52.037 0.297 0.000 0.821 350 A CB -0.162 19.112 19.000 0.457 0.000 1.101 350 A HN 0.808 nan 8.150 nan 0.000 0.515 351 D N 3.200 123.857 120.400 0.427 0.000 2.683 351 D HA 0.197 4.837 4.640 -0.000 0.000 0.309 351 D C 0.297 176.813 176.300 0.360 0.000 1.238 351 D CA -0.338 53.806 54.000 0.239 0.000 0.936 351 D CB -0.031 40.845 40.800 0.126 0.000 1.001 351 D HN 0.615 nan 8.370 nan 0.000 0.505 352 Y N -0.375 120.050 120.300 0.209 0.000 2.511 352 Y HA 0.193 4.742 4.550 -0.001 0.000 0.279 352 Y C 1.776 177.727 175.900 0.086 0.000 1.157 352 Y CA -0.226 57.920 58.100 0.077 0.000 1.300 352 Y CB -0.424 38.054 38.460 0.029 0.000 1.052 352 Y HN -0.024 nan 8.280 nan 0.000 0.529 353 S N 0.484 116.030 115.700 -0.257 0.000 2.370 353 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 353 S C 2.036 176.606 174.600 -0.049 0.000 1.033 353 S CA 1.474 59.548 58.200 -0.210 0.000 1.011 353 S CB -0.948 62.106 63.200 -0.244 0.000 0.852 353 S HN 0.387 nan 8.310 nan 0.000 0.457 354 V N 2.205 122.115 119.914 -0.006 0.000 2.392 354 V HA -0.137 3.983 4.120 -0.000 0.000 0.249 354 V C 2.288 178.400 176.094 0.031 0.000 1.059 354 V CA 1.341 63.651 62.300 0.016 0.000 1.051 354 V CB -0.638 31.209 31.823 0.041 0.000 0.658 354 V HN 0.415 nan 8.190 nan 0.000 0.455 355 L N -1.532 119.742 121.223 0.084 0.000 2.072 355 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 355 L C 2.336 179.320 176.870 0.189 0.000 1.079 355 L CA 2.088 57.022 54.840 0.157 0.000 0.752 355 L CB -1.269 40.853 42.059 0.105 0.000 0.906 355 L HN 0.435 nan 8.230 nan 0.000 0.436 356 Y N 1.678 121.831 120.300 -0.245 0.000 2.114 356 Y HA -0.208 4.342 4.550 -0.001 0.000 0.284 356 Y C 1.586 177.310 175.900 -0.294 0.000 1.143 356 Y CA 1.542 59.215 58.100 -0.711 0.000 1.135 356 Y CB -0.403 37.548 38.460 -0.848 0.000 0.980 356 Y HN 0.193 nan 8.280 nan 0.000 0.499 357 N N 0.985 119.630 118.700 -0.091 0.000 3.105 357 N HA 0.063 4.803 4.740 -0.000 0.000 0.309 357 N C -1.276 174.181 175.510 -0.088 0.000 1.291 357 N CA 0.062 53.050 53.050 -0.103 0.000 1.153 357 N CB 0.002 38.472 38.487 -0.027 0.000 1.447 357 N HN 0.058 nan 8.380 nan 0.000 0.555 358 S N -1.238 114.405 115.700 -0.094 0.000 2.599 358 S HA 0.347 4.817 4.470 -0.000 0.000 0.294 358 S C 0.402 174.975 174.600 -0.045 0.000 1.094 358 S CA -0.985 57.191 58.200 -0.039 0.000 0.931 358 S CB 1.699 64.909 63.200 0.017 0.000 1.093 358 S HN 0.366 nan 8.310 nan 0.000 0.488 359 T N -0.670 113.860 114.554 -0.040 0.000 3.273 359 T HA 0.384 4.734 4.350 -0.000 0.000 0.242 359 T C 0.047 174.707 174.700 -0.067 0.000 1.228 359 T CA -0.363 61.707 62.100 -0.050 0.000 1.173 359 T CB -0.841 67.991 68.868 -0.060 0.000 1.134 359 T HN 0.525 nan 8.240 nan 0.000 0.635 360 F N 0.752 120.527 119.950 -0.292 0.000 2.619 360 F HA 0.544 5.070 4.527 -0.001 0.000 0.281 360 F C -0.385 175.043 175.800 -0.619 0.000 1.065 360 F CA -1.060 56.587 58.000 -0.589 0.000 1.304 360 F CB 0.787 39.211 39.000 -0.960 0.000 1.059 360 F HN 0.252 nan 8.300 nan 0.000 0.648 361 F N 0.703 120.731 119.950 0.129 0.000 2.421 361 F HA 0.250 4.777 4.527 -0.000 0.000 0.337 361 F C 1.519 177.411 175.800 0.154 0.000 1.105 361 F CA -0.157 57.965 58.000 0.204 0.000 1.049 361 F CB 1.634 40.824 39.000 0.316 0.000 1.139 361 F HN -0.073 nan 8.300 nan 0.000 0.479 362 S N -0.066 115.860 115.700 0.376 0.000 2.421 362 S HA 0.063 4.533 4.470 -0.000 0.000 0.224 362 S C 0.619 175.368 174.600 0.248 0.000 1.035 362 S CA 0.337 58.694 58.200 0.263 0.000 0.953 362 S CB -0.179 63.194 63.200 0.290 0.000 0.810 362 S HN 0.532 nan 8.310 nan 0.000 0.497 363 T N 1.681 116.417 114.554 0.303 0.000 2.823 363 T HA 0.636 4.986 4.350 -0.000 0.000 0.279 363 T C -1.531 173.338 174.700 0.282 0.000 0.998 363 T CA -0.394 61.846 62.100 0.234 0.000 0.994 363 T CB 1.101 70.058 68.868 0.148 0.000 0.960 363 T HN 0.337 nan 8.240 nan 0.000 0.448 364 F N 2.969 122.985 119.950 0.111 0.000 3.164 364 F HA 0.370 4.897 4.527 -0.000 0.000 0.375 364 F C -0.848 175.017 175.800 0.109 0.000 1.257 364 F CA -0.806 57.241 58.000 0.080 0.000 1.171 364 F CB 0.785 39.833 39.000 0.080 0.000 1.588 364 F HN 0.338 nan 8.300 nan 0.000 0.604 365 K N 5.540 126.095 120.400 0.258 0.000 2.502 365 K HA 0.560 4.880 4.320 -0.000 0.000 0.254 365 K C -1.303 175.311 176.600 0.023 0.000 0.947 365 K CA -0.669 55.683 56.287 0.109 0.000 0.834 365 K CB 1.834 34.353 32.500 0.032 0.000 1.112 365 K HN 0.352 nan 8.250 nan 0.000 0.427 366 C N 2.190 121.468 119.300 -0.037 0.000 2.366 366 C HA 0.561 5.021 4.460 -0.000 0.000 0.345 366 C C -0.464 174.347 174.990 -0.298 0.000 1.209 366 C CA -0.871 58.137 59.018 -0.016 0.000 2.050 366 C CB -0.423 27.393 27.740 0.126 0.000 2.359 366 C HN 0.692 nan 8.230 nan 0.000 0.527 367 Y N 0.322 120.652 120.300 0.050 0.000 2.536 367 Y HA 0.633 5.183 4.550 0.000 0.000 0.347 367 Y C 0.937 176.824 175.900 -0.023 0.000 1.000 367 Y CA 0.878 58.999 58.100 0.035 0.000 1.051 367 Y CB 1.355 39.866 38.460 0.086 0.000 1.259 367 Y HN 1.112 nan 8.280 nan 0.000 0.468 368 G N 0.513 109.398 108.800 0.142 0.000 2.596 368 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.295 368 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.295 368 G C 0.961 175.882 174.900 0.034 0.000 1.240 368 G CA 0.896 46.040 45.100 0.073 0.000 0.985 368 G HN 1.332 nan 8.290 nan 0.000 0.555 369 V N -1.539 118.388 119.914 0.021 0.000 2.970 369 V HA 0.156 4.276 4.120 -0.000 0.000 0.260 369 V C 2.679 178.770 176.094 -0.005 0.000 1.100 369 V CA 2.801 65.105 62.300 0.006 0.000 1.122 369 V CB -0.222 31.606 31.823 0.008 0.000 0.721 369 V HN 1.490 nan 8.190 nan 0.000 0.483 370 S N 0.958 116.659 115.700 0.003 0.000 2.423 370 S HA 0.017 4.486 4.470 -0.000 0.000 0.231 370 S C 2.033 176.681 174.600 0.080 0.000 1.014 370 S CA 1.381 59.593 58.200 0.020 0.000 0.965 370 S CB -0.256 62.954 63.200 0.018 0.000 0.785 370 S HN 0.903 nan 8.310 nan 0.000 0.495 371 A N 0.659 123.495 122.820 0.027 0.000 1.898 371 A HA 0.053 4.373 4.320 -0.000 0.000 0.214 371 A C 2.314 179.868 177.584 -0.050 0.000 1.183 371 A CA 1.772 53.801 52.037 -0.014 0.000 0.622 371 A CB -1.333 17.645 19.000 -0.037 0.000 0.824 371 A HN 0.578 nan 8.150 nan 0.000 0.444 372 T N 0.076 114.607 114.554 -0.038 0.000 2.867 372 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 372 T C 0.972 175.626 174.700 -0.076 0.000 1.057 372 T CA 1.644 63.712 62.100 -0.052 0.000 1.136 372 T CB -0.136 68.712 68.868 -0.033 0.000 0.874 372 T HN 0.451 nan 8.240 nan 0.000 0.466 373 K N 0.776 121.133 120.400 -0.072 0.000 3.135 373 K HA 0.423 4.743 4.320 -0.000 0.000 0.210 373 K C 0.914 177.405 176.600 -0.182 0.000 1.176 373 K CA -0.158 56.063 56.287 -0.109 0.000 1.064 373 K CB 0.357 32.808 32.500 -0.081 0.000 1.009 373 K HN 0.143 nan 8.250 nan 0.000 0.472 374 L N 0.245 121.323 121.223 -0.241 0.000 2.044 374 L HA -0.097 4.243 4.340 -0.000 0.000 0.205 374 L C 0.964 177.461 176.870 -0.622 0.000 1.075 374 L CA 1.566 56.126 54.840 -0.467 0.000 0.747 374 L CB 0.179 41.995 42.059 -0.405 0.000 0.903 374 L HN 0.357 nan 8.230 nan 0.000 0.435 375 N N 0.149 118.614 118.700 -0.392 0.000 2.515 375 N HA -0.023 4.717 4.740 -0.000 0.000 0.185 375 N C -0.322 175.040 175.510 -0.247 0.000 1.109 375 N CA 0.301 53.170 53.050 -0.302 0.000 0.903 375 N CB -0.160 38.200 38.487 -0.212 0.000 0.969 375 N HN 0.370 nan 8.380 nan 0.000 0.450 376 D N 0.033 120.281 120.400 -0.253 0.000 2.354 376 D HA 0.218 4.858 4.640 -0.000 0.000 0.247 376 D C 0.110 176.306 176.300 -0.173 0.000 1.138 376 D CA -0.080 53.815 54.000 -0.175 0.000 0.958 376 D CB 1.468 42.187 40.800 -0.135 0.000 1.144 376 D HN -0.035 nan 8.370 nan 0.000 0.458 377 L N 1.365 122.516 121.223 -0.119 0.000 2.316 377 L HA 0.437 4.777 4.340 -0.000 0.000 0.280 377 L C -0.764 176.044 176.870 -0.104 0.000 1.006 377 L CA -0.602 54.170 54.840 -0.114 0.000 0.836 377 L CB 1.181 43.177 42.059 -0.106 0.000 1.221 377 L HN 0.324 nan 8.230 nan 0.000 0.418 378 C N 1.455 120.687 119.300 -0.115 0.000 3.086 378 C HA 0.519 4.979 4.460 -0.000 0.000 0.311 378 C C -0.438 174.499 174.990 -0.088 0.000 1.260 378 C CA -1.144 57.839 59.018 -0.058 0.000 1.426 378 C CB 1.682 29.415 27.740 -0.013 0.000 1.826 378 C HN 0.509 nan 8.230 nan 0.000 0.474 379 F N 2.793 122.762 119.950 0.032 0.000 2.411 379 F HA 0.570 5.097 4.527 -0.000 0.000 0.355 379 F C 0.973 176.803 175.800 0.051 0.000 1.117 379 F CA 0.760 58.782 58.000 0.036 0.000 1.139 379 F CB 1.137 40.149 39.000 0.020 0.000 1.120 379 F HN 0.849 nan 8.300 nan 0.000 0.493 380 S N 2.487 118.339 115.700 0.253 0.000 2.615 380 S HA 0.502 4.972 4.470 -0.000 0.000 0.269 380 S C -1.506 173.166 174.600 0.121 0.000 1.161 380 S CA -1.373 56.942 58.200 0.192 0.000 0.817 380 S CB 1.513 64.855 63.200 0.236 0.000 1.131 380 S HN 0.366 nan 8.310 nan 0.000 0.467 381 N N 0.427 119.151 118.700 0.040 0.000 2.455 381 N HA 0.550 5.289 4.740 -0.000 0.000 0.280 381 N C -1.058 174.327 175.510 -0.208 0.000 1.055 381 N CA -0.365 52.606 53.050 -0.131 0.000 0.961 381 N CB 1.526 39.865 38.487 -0.246 0.000 1.121 381 N HN 0.537 nan 8.380 nan 0.000 0.476 382 V N 2.979 122.730 119.914 -0.271 0.000 2.459 382 V HA 0.327 4.447 4.120 -0.000 0.000 0.295 382 V C -0.791 175.055 176.094 -0.412 0.000 1.029 382 V CA -0.708 61.422 62.300 -0.283 0.000 0.874 382 V CB 0.473 32.253 31.823 -0.072 0.000 0.985 382 V HN 0.488 nan 8.190 nan 0.000 0.438 383 Y N 2.828 123.045 120.300 -0.138 0.000 2.369 383 Y HA 0.663 5.212 4.550 -0.001 0.000 0.337 383 Y C 0.542 176.389 175.900 -0.088 0.000 0.961 383 Y CA -0.538 57.510 58.100 -0.087 0.000 1.186 383 Y CB 1.534 39.939 38.460 -0.091 0.000 1.139 383 Y HN 0.696 nan 8.280 nan 0.000 0.494 384 A N 3.289 126.157 122.820 0.080 0.000 2.249 384 A HA 0.458 4.778 4.320 -0.000 0.000 0.314 384 A C -0.974 176.654 177.584 0.074 0.000 1.290 384 A CA -0.823 51.227 52.037 0.021 0.000 0.893 384 A CB 0.138 19.112 19.000 -0.043 0.000 1.165 384 A HN 0.622 nan 8.150 nan 0.000 0.530 385 D N 2.280 122.734 120.400 0.091 0.000 2.359 385 D HA 0.393 5.033 4.640 -0.000 0.000 0.230 385 D C -0.248 176.076 176.300 0.041 0.000 1.118 385 D CA 0.434 54.546 54.000 0.186 0.000 0.844 385 D CB 1.415 42.330 40.800 0.192 0.000 1.059 385 D HN 0.296 nan 8.370 nan 0.000 0.493 386 S N 1.937 117.662 115.700 0.042 0.000 2.541 386 S HA 0.815 5.285 4.470 -0.000 0.000 0.283 386 S C -0.256 174.433 174.600 0.149 0.000 1.196 386 S CA -0.650 57.456 58.200 -0.157 0.000 1.062 386 S CB 0.557 63.346 63.200 -0.684 0.000 1.009 386 S HN 0.440 nan 8.310 nan 0.000 0.502 387 F N -1.091 118.941 119.950 0.136 0.000 2.878 387 F HA 0.638 5.164 4.527 -0.000 0.000 0.322 387 F C -1.831 174.069 175.800 0.166 0.000 1.154 387 F CA -1.365 56.752 58.000 0.195 0.000 0.896 387 F CB 0.485 39.564 39.000 0.132 0.000 1.313 387 F HN 0.261 nan 8.300 nan 0.000 0.451 388 V N 2.306 122.411 119.914 0.319 0.000 2.513 388 V HA 0.838 4.958 4.120 -0.000 0.000 0.299 388 V C -0.445 175.748 176.094 0.166 0.000 1.035 388 V CA -0.356 61.902 62.300 -0.069 0.000 0.889 388 V CB 1.568 32.984 31.823 -0.679 0.000 0.988 388 V HN 1.070 nan 8.190 nan 0.000 0.440 389 V N 1.312 121.216 119.914 -0.017 0.000 3.159 389 V HA 0.627 4.747 4.120 -0.000 0.000 0.308 389 V C -0.317 175.617 176.094 -0.266 0.000 1.190 389 V CA -1.363 60.907 62.300 -0.050 0.000 1.037 389 V CB 1.821 33.730 31.823 0.144 0.000 1.060 389 V HN 0.733 nan 8.190 nan 0.000 0.437 390 K N 0.657 120.773 120.400 -0.472 0.000 2.440 390 K HA 0.230 4.550 4.320 -0.000 0.000 0.270 390 K C 1.486 178.034 176.600 -0.087 0.000 0.980 390 K CA 0.862 57.045 56.287 -0.173 0.000 0.953 390 K CB 0.812 33.241 32.500 -0.118 0.000 0.925 390 K HN 1.068 nan 8.250 nan 0.000 0.497 391 G N 2.565 111.353 108.800 -0.021 0.000 2.440 391 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 391 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 391 G C 0.821 175.556 174.900 -0.276 0.000 1.154 391 G CA 0.816 45.685 45.100 -0.385 0.000 0.767 391 G HN 0.713 nan 8.290 nan 0.000 0.552 392 D N 0.639 120.988 120.400 -0.084 0.000 2.310 392 D HA -0.021 4.619 4.640 -0.000 0.000 0.212 392 D C 1.319 177.591 176.300 -0.046 0.000 0.965 392 D CA 0.694 54.667 54.000 -0.045 0.000 0.879 392 D CB 0.001 40.832 40.800 0.052 0.000 0.921 392 D HN 0.234 nan 8.370 nan 0.000 0.510 393 D N -0.771 119.598 120.400 -0.051 0.000 2.369 393 D HA 0.026 4.666 4.640 -0.000 0.000 0.211 393 D C 2.007 178.290 176.300 -0.029 0.000 1.077 393 D CA 0.007 53.995 54.000 -0.020 0.000 0.842 393 D CB 0.639 41.458 40.800 0.032 0.000 0.947 393 D HN 0.041 nan 8.370 nan 0.000 0.509 394 V N 2.057 121.908 119.914 -0.105 0.000 2.407 394 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 394 V C 2.576 178.643 176.094 -0.044 0.000 1.055 394 V CA 1.708 63.947 62.300 -0.101 0.000 1.049 394 V CB -0.529 31.147 31.823 -0.245 0.000 0.662 394 V HN 0.293 nan 8.190 nan 0.000 0.455 395 R N 0.773 121.242 120.500 -0.051 0.000 2.127 395 R HA -0.234 4.106 4.340 -0.000 0.000 0.238 395 R C 1.913 178.215 176.300 0.004 0.000 1.134 395 R CA 1.895 57.987 56.100 -0.014 0.000 0.975 395 R CB -0.590 29.698 30.300 -0.021 0.000 0.865 395 R HN 0.506 nan 8.270 nan 0.000 0.447 396 Q N 0.513 120.312 119.800 -0.002 0.000 2.488 396 Q HA 0.073 4.413 4.340 -0.000 0.000 0.211 396 Q C 0.142 176.146 176.000 0.006 0.000 0.967 396 Q CA 0.225 56.024 55.803 -0.006 0.000 0.926 396 Q CB 0.318 29.049 28.738 -0.012 0.000 0.992 396 Q HN 0.343 nan 8.270 nan 0.000 0.506 397 I N 1.248 121.841 120.570 0.038 0.000 2.293 397 I HA 0.287 4.457 4.170 -0.000 0.000 0.280 397 I C -0.054 176.078 176.117 0.025 0.000 1.075 397 I CA -0.055 61.283 61.300 0.063 0.000 1.702 397 I CB -1.148 36.915 38.000 0.105 0.000 1.477 397 I HN -0.092 nan 8.210 nan 0.000 0.733 398 A N 5.089 127.885 122.820 -0.040 0.000 2.594 398 A HA 0.814 5.134 4.320 -0.000 0.000 0.295 398 A C -2.910 174.558 177.584 -0.195 0.000 1.071 398 A CA -1.214 50.770 52.037 -0.088 0.000 0.685 398 A CB 1.492 20.529 19.000 0.062 0.000 1.285 398 A HN 0.110 nan 8.150 nan 0.000 0.405 399 P HA 0.337 nan 4.420 nan 0.000 0.266 399 P C 1.027 178.254 177.300 -0.122 0.000 1.195 399 P CA 2.080 65.039 63.100 -0.236 0.000 0.768 399 P CB 0.650 32.207 31.700 -0.239 0.000 0.838 400 G N 0.452 109.185 108.800 -0.112 0.000 2.162 400 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 400 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 400 G C 0.162 175.025 174.900 -0.062 0.000 0.976 400 G CA -0.250 44.809 45.100 -0.069 0.000 0.655 400 G HN 0.530 nan 8.290 nan 0.000 0.533 401 Q N 0.454 120.207 119.800 -0.079 0.000 2.260 401 Q HA 0.652 4.992 4.340 -0.000 0.000 0.238 401 Q C 0.731 176.680 176.000 -0.085 0.000 0.948 401 Q CA 0.672 56.436 55.803 -0.065 0.000 0.895 401 Q CB 1.620 30.324 28.738 -0.057 0.000 1.218 401 Q HN 0.723 nan 8.270 nan 0.000 0.470 402 T N -3.197 111.311 114.554 -0.078 0.000 2.864 402 T HA 0.876 5.226 4.350 -0.000 0.000 0.289 402 T C 0.018 174.657 174.700 -0.101 0.000 1.082 402 T CA -0.186 61.852 62.100 -0.103 0.000 1.009 402 T CB 2.113 70.927 68.868 -0.089 0.000 1.234 402 T HN 0.875 nan 8.240 nan 0.000 0.526 403 G N -0.747 107.969 108.800 -0.140 0.000 2.392 403 G HA2 0.216 4.176 3.960 -0.000 0.000 0.677 403 G HA3 0.216 4.176 3.960 -0.000 0.000 0.677 403 G C 0.551 175.337 174.900 -0.191 0.000 1.334 403 G CA 0.216 45.243 45.100 -0.122 0.000 0.961 403 G HN 1.929 nan 8.290 nan 0.000 0.616 404 V N -0.984 118.860 119.914 -0.117 0.000 2.490 404 V HA -0.069 4.051 4.120 -0.000 0.000 0.250 404 V C 2.455 178.528 176.094 -0.036 0.000 1.061 404 V CA 2.283 64.532 62.300 -0.085 0.000 1.064 404 V CB -0.749 31.185 31.823 0.186 0.000 0.670 404 V HN 0.744 nan 8.190 nan 0.000 0.461 405 I N 1.629 122.188 120.570 -0.018 0.000 2.206 405 I HA 0.022 4.192 4.170 -0.000 0.000 0.239 405 I C 3.033 179.128 176.117 -0.037 0.000 1.078 405 I CA 1.667 62.980 61.300 0.022 0.000 1.367 405 I CB -1.955 36.068 38.000 0.040 0.000 1.078 405 I HN 0.364 nan 8.210 nan 0.000 0.413 406 A N 0.962 123.732 122.820 -0.082 0.000 1.917 406 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 406 A C 1.956 179.437 177.584 -0.173 0.000 1.182 406 A CA 2.338 54.301 52.037 -0.124 0.000 0.633 406 A CB -0.692 18.234 19.000 -0.125 0.000 0.819 406 A HN 0.440 nan 8.150 nan 0.000 0.448 407 D N -2.073 118.163 120.400 -0.273 0.000 2.162 407 D HA -0.012 4.628 4.640 -0.000 0.000 0.205 407 D C 1.183 177.365 176.300 -0.197 0.000 0.964 407 D CA 1.253 55.017 54.000 -0.393 0.000 0.847 407 D CB -0.230 40.062 40.800 -0.847 0.000 0.988 407 D HN 0.743 nan 8.370 nan 0.000 0.480 408 Y N -0.508 119.797 120.300 0.008 0.000 2.500 408 Y HA 0.312 4.862 4.550 0.001 0.000 0.246 408 Y C 1.696 177.645 175.900 0.082 0.000 1.146 408 Y CA -0.529 57.585 58.100 0.022 0.000 1.230 408 Y CB 0.604 39.056 38.460 -0.013 0.000 1.214 408 Y HN -0.121 nan 8.280 nan 0.000 0.526 409 N N -0.704 118.116 118.700 0.200 0.000 3.046 409 N HA 0.013 4.753 4.740 -0.000 0.000 0.240 409 N C -1.002 174.620 175.510 0.186 0.000 1.017 409 N CA 0.336 53.522 53.050 0.226 0.000 1.126 409 N CB 0.702 39.312 38.487 0.205 0.000 1.642 409 N HN 0.038 nan 8.380 nan 0.000 0.548 410 Y N 1.521 121.719 120.300 -0.170 0.000 2.332 410 Y HA 0.407 4.957 4.550 -0.001 0.000 0.325 410 Y C -1.338 174.345 175.900 -0.363 0.000 1.054 410 Y CA -0.834 57.008 58.100 -0.431 0.000 1.119 410 Y CB 1.295 39.211 38.460 -0.908 0.000 1.168 410 Y HN -0.189 nan 8.280 nan 0.000 0.439 411 K N 6.434 126.381 120.400 -0.755 0.000 2.413 411 K HA 0.540 4.860 4.320 -0.000 0.000 0.257 411 K C -1.851 174.163 176.600 -0.977 0.000 0.946 411 K CA -0.340 55.582 56.287 -0.608 0.000 0.823 411 K CB 0.927 33.188 32.500 -0.398 0.000 1.109 411 K HN 0.769 nan 8.250 nan 0.000 0.427 412 L N 6.093 126.841 121.223 -0.791 0.000 2.395 412 L HA 0.486 4.826 4.340 -0.000 0.000 0.269 412 L C -1.872 174.586 176.870 -0.687 0.000 1.133 412 L CA -2.193 52.069 54.840 -0.964 0.000 0.812 412 L CB 0.981 42.554 42.059 -0.810 0.000 1.125 412 L HN 0.590 nan 8.230 nan 0.000 0.452 413 P HA 0.068 nan 4.420 nan 0.000 0.272 413 P C -0.342 176.874 177.300 -0.141 0.000 1.230 413 P CA -0.342 62.592 63.100 -0.276 0.000 0.788 413 P CB 0.619 32.266 31.700 -0.088 0.000 0.949 414 D N 0.338 120.687 120.400 -0.085 0.000 2.219 414 D HA -0.125 4.515 4.640 -0.000 0.000 0.205 414 D C 0.717 177.029 176.300 0.020 0.000 0.970 414 D CA 1.338 55.313 54.000 -0.042 0.000 0.851 414 D CB -0.308 40.475 40.800 -0.027 0.000 0.943 414 D HN 0.542 nan 8.370 nan 0.000 0.488 415 D N -0.099 120.334 120.400 0.054 0.000 2.460 415 D HA -0.074 4.566 4.640 -0.000 0.000 0.229 415 D C 0.242 176.639 176.300 0.162 0.000 1.170 415 D CA -0.660 53.396 54.000 0.094 0.000 0.827 415 D CB -0.846 40.003 40.800 0.080 0.000 0.973 415 D HN -0.041 nan 8.370 nan 0.000 0.496 416 F N 1.797 121.740 119.950 -0.012 0.000 2.572 416 F HA 0.111 4.638 4.527 -0.000 0.000 0.370 416 F C 1.013 176.887 175.800 0.123 0.000 1.103 416 F CA -0.036 57.984 58.000 0.033 0.000 1.286 416 F CB 0.814 39.751 39.000 -0.105 0.000 1.105 416 F HN -0.102 nan 8.300 nan 0.000 0.583 417 M N 5.920 125.232 119.600 -0.480 0.000 2.603 417 M HA 0.274 4.754 4.480 -0.000 0.000 0.380 417 M C 0.399 176.447 176.300 -0.419 0.000 1.158 417 M CA 0.026 55.159 55.300 -0.279 0.000 0.921 417 M CB 0.013 32.575 32.600 -0.064 0.000 1.417 417 M HN 0.654 nan 8.290 nan 0.000 0.523 418 G N 0.448 108.548 108.800 -1.167 0.000 2.971 418 G HA2 0.562 4.522 3.960 -0.000 0.000 0.235 418 G HA3 0.562 4.522 3.960 -0.000 0.000 0.235 418 G C -1.081 173.779 174.900 -0.067 0.000 1.351 418 G CA -0.343 44.435 45.100 -0.536 0.000 1.039 418 G HN 0.381 nan 8.290 nan 0.000 0.563 419 C N -0.415 118.994 119.300 0.182 0.000 2.411 419 C HA 0.699 5.158 4.460 -0.000 0.000 0.330 419 C C 0.003 175.134 174.990 0.235 0.000 1.224 419 C CA -0.603 58.529 59.018 0.189 0.000 1.770 419 C CB 0.791 28.468 27.740 -0.104 0.000 2.297 419 C HN 0.389 nan 8.230 nan 0.000 0.507 420 V N 3.795 123.835 119.914 0.210 0.000 2.384 420 V HA 0.494 4.614 4.120 -0.000 0.000 0.287 420 V C -0.565 175.471 176.094 -0.098 0.000 1.020 420 V CA -0.246 62.115 62.300 0.101 0.000 0.850 420 V CB 1.080 33.024 31.823 0.201 0.000 0.987 420 V HN 0.632 nan 8.190 nan 0.000 0.436 421 L N 4.745 125.876 121.223 -0.152 0.000 2.333 421 L HA 0.905 5.245 4.340 -0.000 0.000 0.280 421 L C 0.196 177.195 176.870 0.216 0.000 1.004 421 L CA -0.018 54.700 54.840 -0.204 0.000 0.820 421 L CB 1.758 43.498 42.059 -0.530 0.000 1.247 421 L HN 0.784 nan 8.230 nan 0.000 0.416 422 A N 2.520 125.560 122.820 0.368 0.000 2.469 422 A HA 0.979 5.299 4.320 -0.000 0.000 0.299 422 A C -1.945 176.073 177.584 0.724 0.000 1.098 422 A CA -0.504 51.785 52.037 0.421 0.000 0.737 422 A CB 1.509 20.605 19.000 0.160 0.000 1.312 422 A HN 0.811 nan 8.150 nan 0.000 0.414 423 W N 1.117 122.545 121.300 0.215 0.000 3.419 423 W HA 0.530 5.189 4.660 -0.001 0.000 0.298 423 W C -1.238 175.072 176.519 -0.348 0.000 1.260 423 W CA -0.688 56.655 57.345 -0.004 0.000 1.199 423 W CB 0.878 30.195 29.460 -0.238 0.000 1.349 423 W HN 0.646 nan 8.180 nan 0.000 0.557 424 N N 1.736 120.120 118.700 -0.527 0.000 2.475 424 N HA 0.142 4.882 4.740 -0.000 0.000 0.267 424 N C 0.307 175.386 175.510 -0.718 0.000 1.169 424 N CA 1.084 53.439 53.050 -1.159 0.000 0.947 424 N CB 1.365 39.357 38.487 -0.824 0.000 1.061 424 N HN 0.650 nan 8.380 nan 0.000 0.466 425 T N 0.781 114.852 114.554 -0.805 0.000 3.296 425 T HA 0.158 4.508 4.350 -0.000 0.000 0.285 425 T C 1.454 175.889 174.700 -0.441 0.000 1.014 425 T CA -0.560 61.207 62.100 -0.555 0.000 0.920 425 T CB 0.180 68.662 68.868 -0.644 0.000 1.143 425 T HN 0.570 nan 8.240 nan 0.000 0.522 426 R N 2.092 122.336 120.500 -0.426 0.000 2.140 426 R HA -0.199 4.141 4.340 -0.000 0.000 0.250 426 R C 1.345 177.541 176.300 -0.175 0.000 1.150 426 R CA 2.087 58.019 56.100 -0.281 0.000 0.966 426 R CB -0.342 29.828 30.300 -0.216 0.000 0.869 426 R HN 0.338 nan 8.270 nan 0.000 0.445 427 N N 0.009 118.615 118.700 -0.156 0.000 2.409 427 N HA -0.049 4.691 4.740 -0.000 0.000 0.179 427 N C 1.702 177.169 175.510 -0.072 0.000 1.032 427 N CA 1.118 54.112 53.050 -0.093 0.000 0.898 427 N CB 0.089 38.527 38.487 -0.082 0.000 0.971 427 N HN 0.397 nan 8.380 nan 0.000 0.441 428 I N -0.043 120.468 120.570 -0.099 0.000 2.810 428 I HA -0.005 4.165 4.170 -0.000 0.000 0.262 428 I C 0.754 176.847 176.117 -0.039 0.000 1.131 428 I CA 0.698 61.965 61.300 -0.056 0.000 1.453 428 I CB 0.166 38.133 38.000 -0.056 0.000 1.161 428 I HN -0.195 nan 8.210 nan 0.000 0.444 429 D N 1.040 121.373 120.400 -0.112 0.000 2.369 429 D HA 0.300 4.940 4.640 -0.000 0.000 0.211 429 D C 0.445 176.739 176.300 -0.009 0.000 1.077 429 D CA 0.309 54.278 54.000 -0.050 0.000 0.842 429 D CB 0.764 41.389 40.800 -0.292 0.000 0.947 429 D HN 0.182 nan 8.370 nan 0.000 0.509 430 A N 0.292 123.082 122.820 -0.049 0.000 2.356 430 A HA 0.698 5.018 4.320 -0.000 0.000 0.323 430 A C 0.255 177.849 177.584 0.016 0.000 1.119 430 A CA -0.444 51.601 52.037 0.014 0.000 0.790 430 A CB 1.445 20.442 19.000 -0.003 0.000 1.273 430 A HN 0.050 nan 8.150 nan 0.000 0.452 431 T N -2.269 112.291 114.554 0.010 0.000 2.888 431 T HA 0.517 4.867 4.350 -0.000 0.000 0.288 431 T C 1.093 175.834 174.700 0.069 0.000 1.063 431 T CA 0.210 62.326 62.100 0.027 0.000 1.010 431 T CB 1.043 69.924 68.868 0.021 0.000 1.214 431 T HN 1.271 nan 8.240 nan 0.000 0.533 432 S N -0.258 115.500 115.700 0.098 0.000 2.447 432 S HA -0.067 4.403 4.470 -0.000 0.000 0.233 432 S C 1.676 176.426 174.600 0.250 0.000 1.006 432 S CA 1.237 59.533 58.200 0.159 0.000 0.957 432 S CB -1.140 62.125 63.200 0.108 0.000 0.773 432 S HN 1.124 nan 8.310 nan 0.000 0.507 433 T N -2.193 112.466 114.554 0.175 0.000 3.092 433 T HA 0.539 4.889 4.350 -0.000 0.000 0.258 433 T C 0.842 175.571 174.700 0.049 0.000 1.031 433 T CA 0.178 62.411 62.100 0.223 0.000 0.925 433 T CB -0.195 68.756 68.868 0.139 0.000 1.036 433 T HN 1.334 nan 8.240 nan 0.000 0.544 434 G N 1.796 110.360 108.800 -0.392 0.000 3.153 434 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 434 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 434 G C -0.793 173.942 174.900 -0.276 0.000 0.995 434 G CA -0.646 43.850 45.100 -1.006 0.000 0.783 434 G HN 0.702 nan 8.290 nan 0.000 0.551 435 N N 1.160 119.719 118.700 -0.235 0.000 2.414 435 N HA 0.518 5.258 4.740 -0.000 0.000 0.256 435 N C 0.213 175.650 175.510 -0.123 0.000 1.029 435 N CA -0.789 52.252 53.050 -0.016 0.000 0.948 435 N CB 0.432 38.989 38.487 0.116 0.000 1.102 435 N HN 0.452 nan 8.380 nan 0.000 0.496 436 Y N 1.913 122.196 120.300 -0.028 0.000 2.658 436 Y HA 0.304 4.855 4.550 0.000 0.000 0.276 436 Y C 0.887 176.782 175.900 -0.009 0.000 1.167 436 Y CA -0.448 57.637 58.100 -0.025 0.000 1.230 436 Y CB 0.150 38.581 38.460 -0.048 0.000 1.144 436 Y HN 0.542 nan 8.280 nan 0.000 0.529 437 N N -0.343 118.383 118.700 0.043 0.000 2.494 437 N HA -0.084 4.656 4.740 -0.000 0.000 0.182 437 N C -0.621 174.805 175.510 -0.141 0.000 1.076 437 N CA 0.682 53.671 53.050 -0.101 0.000 0.908 437 N CB -0.107 38.225 38.487 -0.258 0.000 0.967 437 N HN 0.302 nan 8.380 nan 0.000 0.449 438 Y N 0.376 120.816 120.300 0.233 0.000 2.361 438 Y HA 0.412 4.963 4.550 0.000 0.000 0.332 438 Y C 0.492 176.571 175.900 0.299 0.000 1.101 438 Y CA -0.630 57.674 58.100 0.340 0.000 1.137 438 Y CB 1.416 40.200 38.460 0.539 0.000 1.207 438 Y HN -0.337 nan 8.280 nan 0.000 0.463 439 K N 1.922 122.626 120.400 0.506 0.000 2.433 439 K HA 0.618 4.938 4.320 -0.000 0.000 0.252 439 K C -1.849 174.971 176.600 0.366 0.000 1.015 439 K CA -1.074 55.378 56.287 0.276 0.000 0.860 439 K CB 2.677 35.298 32.500 0.202 0.000 1.359 439 K HN 0.614 nan 8.250 nan 0.000 0.452 440 Y N -2.068 118.213 120.300 -0.032 0.000 2.558 440 Y HA 0.486 5.036 4.550 0.000 0.000 0.333 440 Y C -1.269 174.627 175.900 -0.006 0.000 1.125 440 Y CA -1.279 56.834 58.100 0.021 0.000 1.039 440 Y CB 1.219 39.581 38.460 -0.162 0.000 1.331 440 Y HN 0.431 nan 8.280 nan 0.000 0.456 441 R N 2.544 123.108 120.500 0.107 0.000 2.357 441 R HA 0.271 4.611 4.340 -0.000 0.000 0.296 441 R C -0.658 175.751 176.300 0.181 0.000 1.052 441 R CA -0.234 55.864 56.100 -0.004 0.000 0.988 441 R CB 0.472 30.785 30.300 0.022 0.000 1.025 441 R HN 1.011 nan 8.270 nan 0.000 0.469 442 Y N 2.413 122.651 120.300 -0.103 0.000 2.471 442 Y HA 0.411 4.960 4.550 -0.000 0.000 0.249 442 Y C -0.785 175.017 175.900 -0.163 0.000 1.116 442 Y CA -0.682 57.439 58.100 0.035 0.000 1.240 442 Y CB 0.724 39.165 38.460 -0.031 0.000 1.251 442 Y HN 0.202 nan 8.280 nan 0.000 0.527 443 L N 2.607 123.178 121.223 -1.087 0.000 2.410 443 L HA 0.657 4.997 4.340 -0.000 0.000 0.270 443 L C -0.796 175.193 176.870 -1.468 0.000 0.983 443 L CA -0.884 53.045 54.840 -1.518 0.000 0.822 443 L CB 2.526 43.430 42.059 -1.925 0.000 1.285 443 L HN 0.172 nan 8.230 nan 0.000 0.409 444 R N 1.008 120.552 120.500 -1.593 0.000 2.629 444 R HA 0.308 4.648 4.340 -0.000 0.000 0.266 444 R C -1.251 174.805 176.300 -0.406 0.000 1.051 444 R CA -0.806 54.772 56.100 -0.870 0.000 0.895 444 R CB 1.596 31.419 30.300 -0.796 0.000 1.246 444 R HN 0.585 nan 8.270 nan 0.000 0.459 445 H N 1.844 120.967 119.070 0.090 0.000 3.092 445 H HA 0.281 4.837 4.556 -0.000 0.000 0.263 445 H C 0.365 175.736 175.328 0.072 0.000 1.611 445 H CA 1.189 57.313 56.048 0.127 0.000 1.457 445 H CB 0.475 30.292 29.762 0.092 0.000 1.731 445 H HN 0.889 nan 8.280 nan 0.000 0.532 446 G N 2.019 110.925 108.800 0.178 0.000 2.617 446 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 446 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 446 G C -0.827 174.210 174.900 0.229 0.000 1.214 446 G CA -1.117 44.088 45.100 0.174 0.000 0.796 446 G HN 0.367 nan 8.290 nan 0.000 0.654 447 K N 0.455 120.970 120.400 0.192 0.000 2.270 447 K HA 0.502 4.822 4.320 -0.000 0.000 0.276 447 K C 1.040 177.701 176.600 0.101 0.000 1.023 447 K CA -0.494 55.887 56.287 0.156 0.000 0.955 447 K CB 1.009 33.528 32.500 0.033 0.000 0.975 447 K HN 0.438 nan 8.250 nan 0.000 0.471 448 L N 2.840 124.119 121.223 0.093 0.000 2.483 448 L HA 0.082 4.422 4.340 -0.000 0.000 0.275 448 L C 0.873 177.733 176.870 -0.017 0.000 1.220 448 L CA 0.043 54.913 54.840 0.051 0.000 0.833 448 L CB 0.173 42.264 42.059 0.054 0.000 1.102 448 L HN 0.463 nan 8.230 nan 0.000 0.490 449 R N 2.064 122.556 120.500 -0.015 0.000 2.615 449 R HA 0.253 4.593 4.340 -0.000 0.000 0.270 449 R C -2.264 173.956 176.300 -0.134 0.000 1.081 449 R CA -1.712 54.357 56.100 -0.052 0.000 1.154 449 R CB 0.016 30.310 30.300 -0.009 0.000 1.063 449 R HN 0.323 nan 8.270 nan 0.000 0.519 450 P HA -0.105 nan 4.420 nan 0.000 0.261 450 P C -0.592 176.483 177.300 -0.375 0.000 1.173 450 P CA 0.772 63.575 63.100 -0.494 0.000 0.760 450 P CB 0.040 31.445 31.700 -0.491 0.000 0.783 451 F N -1.283 118.481 119.950 -0.311 0.000 2.973 451 F HA -0.262 4.264 4.527 -0.001 0.000 0.299 451 F C 0.986 176.897 175.800 0.185 0.000 0.737 451 F CA 0.456 58.352 58.000 -0.173 0.000 1.151 451 F CB -1.550 37.403 39.000 -0.078 0.000 1.440 451 F HN 0.341 nan 8.300 nan 0.000 0.367 452 E N 1.727 122.042 120.200 0.193 0.000 2.390 452 E HA 0.364 4.714 4.350 -0.000 0.000 0.261 452 E C 0.282 177.087 176.600 0.342 0.000 1.076 452 E CA -0.560 55.965 56.400 0.207 0.000 0.905 452 E CB 0.850 30.608 29.700 0.097 0.000 0.984 452 E HN 0.248 nan 8.360 nan 0.000 0.427 453 R N 2.628 123.233 120.500 0.175 0.000 2.574 453 R HA 0.200 4.540 4.340 -0.000 0.000 0.288 453 R C -1.825 174.486 176.300 0.018 0.000 1.004 453 R CA -0.632 55.495 56.100 0.046 0.000 0.895 453 R CB 1.408 31.439 30.300 -0.447 0.000 1.191 453 R HN 0.495 nan 8.270 nan 0.000 0.444 454 D N 4.881 125.332 120.400 0.084 0.000 2.492 454 D HA 0.242 4.882 4.640 -0.000 0.000 0.248 454 D C 0.457 176.859 176.300 0.170 0.000 1.101 454 D CA -0.533 53.531 54.000 0.105 0.000 0.840 454 D CB 1.354 42.231 40.800 0.130 0.000 1.209 454 D HN 0.640 nan 8.370 nan 0.000 0.524 455 I N 0.747 121.398 120.570 0.135 0.000 3.947 455 I HA 0.288 4.458 4.170 -0.000 0.000 0.327 455 I C 0.230 176.478 176.117 0.219 0.000 1.519 455 I CA -0.612 60.839 61.300 0.251 0.000 1.122 455 I CB 0.345 38.390 38.000 0.075 0.000 1.146 455 I HN 0.121 nan 8.210 nan 0.000 0.442 456 S N 1.048 116.830 115.700 0.137 0.000 2.576 456 S HA 0.293 4.763 4.470 -0.000 0.000 0.276 456 S C 0.113 174.761 174.600 0.081 0.000 1.339 456 S CA -0.450 57.807 58.200 0.096 0.000 1.039 456 S CB 1.083 64.329 63.200 0.076 0.000 0.902 456 S HN 0.461 nan 8.310 nan 0.000 0.516 457 N N 1.695 120.453 118.700 0.096 0.000 2.790 457 N HA 0.399 5.139 4.740 -0.000 0.000 0.256 457 N C -1.773 173.900 175.510 0.273 0.000 1.409 457 N CA -0.369 52.758 53.050 0.129 0.000 0.799 457 N CB 0.844 39.362 38.487 0.051 0.000 1.170 457 N HN 0.496 nan 8.380 nan 0.000 0.507 458 V N 2.901 122.952 119.914 0.227 0.000 2.604 458 V HA 0.583 4.702 4.120 -0.000 0.000 0.305 458 V C -2.035 174.077 176.094 0.030 0.000 1.043 458 V CA -1.930 60.463 62.300 0.155 0.000 0.888 458 V CB 2.159 34.028 31.823 0.078 0.000 0.995 458 V HN 0.403 nan 8.190 nan 0.000 0.429 459 P HA 0.043 nan 4.420 nan 0.000 0.264 459 P C -1.063 176.136 177.300 -0.168 0.000 1.183 459 P CA 0.354 63.163 63.100 -0.485 0.000 0.763 459 P CB 0.123 31.465 31.700 -0.598 0.000 0.807 460 F N 2.971 122.770 119.950 -0.252 0.000 2.443 460 F HA 0.554 5.081 4.527 0.000 0.000 0.335 460 F C -0.353 175.376 175.800 -0.118 0.000 1.104 460 F CA -0.092 57.819 58.000 -0.148 0.000 1.013 460 F CB 1.275 40.163 39.000 -0.187 0.000 1.136 460 F HN 0.332 nan 8.300 nan 0.000 0.470 461 S N 4.863 120.057 115.700 -0.844 0.000 2.548 461 S HA 0.441 4.911 4.470 -0.000 0.000 0.276 461 S C -2.575 171.615 174.600 -0.684 0.000 1.129 461 S CA -1.388 56.480 58.200 -0.554 0.000 0.931 461 S CB 2.002 64.998 63.200 -0.340 0.000 1.068 461 S HN 0.386 nan 8.310 nan 0.000 0.480 462 P HA -0.184 nan 4.420 nan 0.000 0.217 462 P C 0.766 178.055 177.300 -0.020 0.000 1.151 462 P CA 1.781 64.853 63.100 -0.048 0.000 0.849 462 P CB -0.089 31.675 31.700 0.106 0.000 0.787 463 D N -2.641 117.712 120.400 -0.079 0.000 2.340 463 D HA 0.103 4.743 4.640 -0.000 0.000 0.220 463 D C 1.402 177.619 176.300 -0.139 0.000 1.039 463 D CA 0.646 54.599 54.000 -0.077 0.000 0.866 463 D CB -0.957 39.799 40.800 -0.074 0.000 0.913 463 D HN 0.219 nan 8.370 nan 0.000 0.523 464 G N -0.144 108.538 108.800 -0.197 0.000 2.184 464 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 464 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 464 G C 0.242 175.011 174.900 -0.218 0.000 0.975 464 G CA 0.318 45.238 45.100 -0.300 0.000 0.642 464 G HN 0.504 nan 8.290 nan 0.000 0.536 465 K N 1.427 121.721 120.400 -0.178 0.000 2.143 465 K HA 0.615 4.934 4.320 -0.000 0.000 0.272 465 K C -2.140 174.367 176.600 -0.156 0.000 1.001 465 K CA -2.029 54.170 56.287 -0.146 0.000 0.915 465 K CB 1.074 33.502 32.500 -0.120 0.000 1.047 465 K HN 0.091 nan 8.250 nan 0.000 0.458 466 P HA 0.269 nan 4.420 nan 0.000 0.278 466 P C -0.925 176.288 177.300 -0.146 0.000 1.238 466 P CA -0.687 62.330 63.100 -0.140 0.000 0.794 466 P CB 0.578 32.214 31.700 -0.108 0.000 0.955 467 c N -1.220 117.273 118.600 -0.178 0.000 3.318 467 c HA 0.793 5.363 4.570 -0.000 0.000 0.322 467 c C -0.822 173.135 174.090 -0.222 0.000 1.398 467 c CA -0.516 55.701 56.329 -0.187 0.000 1.339 467 c CB 1.179 43.557 42.510 -0.220 0.000 1.668 467 c HN 0.500 nan 8.230 nan 0.000 0.462 468 T N 2.658 117.096 114.554 -0.193 0.000 2.812 468 T HA 0.656 5.006 4.350 -0.000 0.000 0.282 468 T C -2.829 171.754 174.700 -0.195 0.000 0.990 468 T CA -0.376 61.606 62.100 -0.198 0.000 0.960 468 T CB 1.500 70.321 68.868 -0.079 0.000 0.948 468 T HN 0.690 nan 8.240 nan 0.000 0.438 469 P HA 0.291 nan 4.420 nan 0.000 0.272 469 P C -2.457 174.866 177.300 0.038 0.000 1.223 469 P CA -1.197 61.820 63.100 -0.137 0.000 0.784 469 P CB -0.361 31.217 31.700 -0.204 0.000 0.923 470 P HA 0.528 nan 4.420 nan 0.000 0.286 470 P C -1.287 175.983 177.300 -0.049 0.000 1.269 470 P CA -0.263 62.840 63.100 0.004 0.000 0.787 470 P CB 0.906 32.628 31.700 0.037 0.000 0.920 471 A N 2.638 125.398 122.820 -0.100 0.000 2.601 471 A HA 0.482 4.802 4.320 -0.000 0.000 0.291 471 A C -1.311 176.178 177.584 -0.158 0.000 1.075 471 A CA -0.834 51.132 52.037 -0.117 0.000 0.671 471 A CB 0.664 19.582 19.000 -0.137 0.000 1.277 471 A HN 0.516 nan 8.150 nan 0.000 0.417 472 L N 1.709 122.858 121.223 -0.124 0.000 2.513 472 L HA 0.259 4.599 4.340 -0.000 0.000 0.272 472 L C 0.418 177.164 176.870 -0.207 0.000 1.187 472 L CA 1.047 55.816 54.840 -0.118 0.000 0.895 472 L CB -0.702 41.315 42.059 -0.069 0.000 1.147 472 L HN 0.709 nan 8.230 nan 0.000 0.483 473 N N 1.877 120.420 118.700 -0.263 0.000 2.725 473 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 473 N C -0.699 174.379 175.510 -0.721 0.000 1.103 473 N CA 1.151 53.973 53.050 -0.380 0.000 0.707 473 N CB -1.758 36.650 38.487 -0.132 0.000 1.043 473 N HN 0.610 nan 8.380 nan 0.000 0.553 474 c N 1.164 119.181 118.600 -0.972 0.000 2.431 474 c HA 0.690 5.260 4.570 -0.000 0.000 0.321 474 c C -0.835 172.768 174.090 -0.812 0.000 1.202 474 c CA -0.623 55.249 56.329 -0.763 0.000 1.398 474 c CB 0.212 42.460 42.510 -0.436 0.000 2.047 474 c HN 0.301 nan 8.230 nan 0.000 0.465 475 Y N 2.428 122.669 120.300 -0.099 0.000 2.492 475 Y HA 0.455 5.005 4.550 0.000 0.000 0.346 475 Y C -0.411 175.400 175.900 -0.148 0.000 0.997 475 Y CA -0.795 57.285 58.100 -0.033 0.000 1.025 475 Y CB 1.062 39.573 38.460 0.085 0.000 1.263 475 Y HN 0.697 nan 8.280 nan 0.000 0.454 476 W N 4.770 126.188 121.300 0.198 0.000 2.287 476 W HA 0.284 4.944 4.660 -0.000 0.000 0.313 476 W C -1.632 174.910 176.519 0.037 0.000 1.267 476 W CA -1.507 55.890 57.345 0.086 0.000 1.201 476 W CB 0.944 30.435 29.460 0.053 0.000 1.196 476 W HN 0.365 nan 8.180 nan 0.000 0.536 477 P HA 0.014 nan 4.420 nan 0.000 0.240 477 P C -0.143 177.034 177.300 -0.205 0.000 1.190 477 P CA 0.883 63.802 63.100 -0.301 0.000 0.781 477 P CB 0.634 32.180 31.700 -0.256 0.000 0.931 478 L N 0.461 121.673 121.223 -0.018 0.000 2.307 478 L HA 0.386 4.726 4.340 -0.000 0.000 0.284 478 L C 0.348 177.129 176.870 -0.148 0.000 1.023 478 L CA -0.720 54.019 54.840 -0.170 0.000 0.810 478 L CB 1.001 42.862 42.059 -0.331 0.000 1.231 478 L HN -0.180 nan 8.230 nan 0.000 0.423 479 N N 0.860 119.289 118.700 -0.452 0.000 2.483 479 N HA 0.399 5.139 4.740 -0.000 0.000 0.285 479 N C -1.182 174.043 175.510 -0.475 0.000 1.210 479 N CA -0.669 52.029 53.050 -0.586 0.000 0.931 479 N CB 1.445 39.314 38.487 -1.029 0.000 1.220 479 N HN 0.413 nan 8.380 nan 0.000 0.542 480 D N 0.076 120.346 120.400 -0.217 0.000 2.168 480 D HA 0.249 4.889 4.640 -0.000 0.000 0.246 480 D C -0.488 175.813 176.300 0.001 0.000 1.050 480 D CA -0.096 53.890 54.000 -0.023 0.000 0.857 480 D CB 0.671 41.583 40.800 0.186 0.000 1.169 480 D HN 0.303 nan 8.370 nan 0.000 0.453 481 Y N 0.234 120.532 120.300 -0.003 0.000 2.359 481 Y HA 0.397 4.947 4.550 -0.000 0.000 0.330 481 Y C 1.435 176.857 175.900 -0.798 0.000 1.143 481 Y CA -0.519 57.334 58.100 -0.412 0.000 1.318 481 Y CB 1.195 39.152 38.460 -0.837 0.000 1.234 481 Y HN 0.331 nan 8.280 nan 0.000 0.522 482 G N 4.569 112.967 108.800 -0.669 0.000 2.377 482 G HA2 0.472 4.432 3.960 -0.000 0.000 0.316 482 G HA3 0.472 4.432 3.960 -0.000 0.000 0.316 482 G C -1.267 173.271 174.900 -0.604 0.000 1.115 482 G CA -0.448 43.975 45.100 -1.128 0.000 0.952 482 G HN 0.591 nan 8.290 nan 0.000 0.441 483 F N 2.668 122.338 119.950 -0.467 0.000 2.325 483 F HA 0.379 4.906 4.527 -0.000 0.000 0.369 483 F C -0.419 175.222 175.800 -0.265 0.000 1.095 483 F CA -0.923 56.954 58.000 -0.205 0.000 1.082 483 F CB 1.327 40.253 39.000 -0.123 0.000 1.289 483 F HN 0.344 nan 8.300 nan 0.000 0.462 484 Y N 0.146 120.548 120.300 0.169 0.000 2.420 484 Y HA 0.188 4.738 4.550 -0.000 0.000 0.334 484 Y C 1.555 177.508 175.900 0.088 0.000 1.094 484 Y CA -1.016 57.153 58.100 0.115 0.000 1.126 484 Y CB 1.654 40.177 38.460 0.105 0.000 1.217 484 Y HN 0.553 nan 8.280 nan 0.000 0.462 485 T N -4.387 110.294 114.554 0.213 0.000 3.051 485 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 485 T C 1.291 176.059 174.700 0.114 0.000 1.127 485 T CA 1.448 63.620 62.100 0.119 0.000 1.107 485 T CB -0.560 68.356 68.868 0.081 0.000 0.898 485 T HN 0.809 nan 8.240 nan 0.000 0.517 486 T N -0.075 114.573 114.554 0.156 0.000 3.057 486 T HA 0.112 4.462 4.350 -0.000 0.000 0.254 486 T C 1.100 175.851 174.700 0.086 0.000 1.094 486 T CA 0.317 62.474 62.100 0.095 0.000 1.088 486 T CB -0.560 68.347 68.868 0.065 0.000 0.934 486 T HN 0.628 nan 8.240 nan 0.000 0.497 487 T N 0.253 114.890 114.554 0.139 0.000 2.913 487 T HA 0.628 4.978 4.350 -0.000 0.000 0.287 487 T C 0.773 175.523 174.700 0.083 0.000 1.008 487 T CA -0.529 61.663 62.100 0.152 0.000 1.067 487 T CB 1.279 70.331 68.868 0.306 0.000 0.996 487 T HN 0.317 nan 8.240 nan 0.000 0.513 488 G N 0.593 109.393 108.800 -0.001 0.000 2.606 488 G HA2 0.385 4.345 3.960 -0.000 0.000 0.252 488 G HA3 0.385 4.345 3.960 -0.000 0.000 0.252 488 G C 1.261 176.135 174.900 -0.043 0.000 1.206 488 G CA -0.616 44.448 45.100 -0.060 0.000 0.861 488 G HN 1.069 nan 8.290 nan 0.000 0.561 489 I N -0.969 119.591 120.570 -0.017 0.000 2.399 489 I HA -0.115 4.055 4.170 -0.000 0.000 0.254 489 I C 2.120 178.285 176.117 0.081 0.000 1.146 489 I CA 1.638 62.977 61.300 0.067 0.000 1.412 489 I CB -0.512 37.547 38.000 0.098 0.000 1.076 489 I HN 0.458 nan 8.210 nan 0.000 0.432 490 G N 0.470 109.231 108.800 -0.064 0.000 2.443 490 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 490 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 490 G C 1.177 176.145 174.900 0.113 0.000 1.131 490 G CA 0.530 45.581 45.100 -0.081 0.000 0.775 490 G HN 0.481 nan 8.290 nan 0.000 0.547 491 Y N 0.359 120.706 120.300 0.078 0.000 2.462 491 Y HA 0.315 4.865 4.550 0.000 0.000 0.261 491 Y C 1.620 177.638 175.900 0.197 0.000 1.146 491 Y CA -1.183 56.992 58.100 0.126 0.000 1.283 491 Y CB -0.437 38.096 38.460 0.122 0.000 1.090 491 Y HN 0.218 nan 8.280 nan 0.000 0.526 492 Q N 2.263 122.219 119.800 0.260 0.000 2.417 492 Q HA 0.135 4.475 4.340 -0.000 0.000 0.241 492 Q C -2.281 173.640 176.000 -0.132 0.000 1.008 492 Q CA -1.872 53.982 55.803 0.085 0.000 0.901 492 Q CB 0.249 28.978 28.738 -0.016 0.000 1.259 492 Q HN 0.012 nan 8.270 nan 0.000 0.489 493 P HA 0.040 nan 4.420 nan 0.000 0.276 493 P C -1.545 175.264 177.300 -0.819 0.000 1.230 493 P CA 0.218 62.542 63.100 -1.294 0.000 0.776 493 P CB 0.434 31.050 31.700 -1.807 0.000 0.888 494 Y N 1.292 121.178 120.300 -0.690 0.000 2.391 494 Y HA 0.398 4.949 4.550 0.000 0.000 0.341 494 Y C 1.107 176.555 175.900 -0.754 0.000 0.965 494 Y CA -0.655 57.073 58.100 -0.620 0.000 1.067 494 Y CB 2.072 40.296 38.460 -0.394 0.000 1.199 494 Y HN 0.151 nan 8.280 nan 0.000 0.450 495 R N 2.206 122.080 120.500 -1.043 0.000 2.308 495 R HA 0.601 4.941 4.340 -0.000 0.000 0.305 495 R C -1.161 174.564 176.300 -0.958 0.000 1.053 495 R CA -0.609 54.749 56.100 -1.236 0.000 0.957 495 R CB 1.008 30.028 30.300 -2.134 0.000 1.022 495 R HN 0.360 nan 8.270 nan 0.000 0.461 496 V N 3.844 123.393 119.914 -0.608 0.000 2.555 496 V HA 0.397 4.517 4.120 -0.000 0.000 0.302 496 V C -0.346 175.529 176.094 -0.365 0.000 1.038 496 V CA -0.793 61.213 62.300 -0.490 0.000 0.887 496 V CB 2.155 33.492 31.823 -0.811 0.000 0.991 496 V HN 0.427 nan 8.190 nan 0.000 0.434 497 V N 4.906 124.798 119.914 -0.037 0.000 2.483 497 V HA 0.461 4.581 4.120 -0.000 0.000 0.297 497 V C -0.394 175.645 176.094 -0.092 0.000 1.027 497 V CA -0.594 61.681 62.300 -0.042 0.000 0.855 497 V CB 2.067 33.919 31.823 0.048 0.000 0.995 497 V HN 0.611 nan 8.190 nan 0.000 0.424 498 V N 6.526 126.367 119.914 -0.122 0.000 2.370 498 V HA 0.467 4.587 4.120 -0.000 0.000 0.279 498 V C -0.131 175.987 176.094 0.039 0.000 1.029 498 V CA -0.468 61.836 62.300 0.006 0.000 0.870 498 V CB 1.557 33.411 31.823 0.052 0.000 0.984 498 V HN 0.625 nan 8.190 nan 0.000 0.451 499 L N 4.297 125.529 121.223 0.015 0.000 2.272 499 L HA 0.548 4.888 4.340 -0.000 0.000 0.289 499 L C 0.182 176.915 176.870 -0.229 0.000 1.032 499 L CA 0.048 54.761 54.840 -0.212 0.000 0.810 499 L CB 1.604 43.410 42.059 -0.421 0.000 1.205 499 L HN 0.583 nan 8.230 nan 0.000 0.422 500 S N 2.571 118.120 115.700 -0.251 0.000 2.501 500 S HA 0.709 5.179 4.470 -0.000 0.000 0.301 500 S C -0.727 173.649 174.600 -0.374 0.000 1.096 500 S CA -0.462 57.653 58.200 -0.142 0.000 1.063 500 S CB 1.228 64.479 63.200 0.085 0.000 1.042 500 S HN 0.225 nan 8.310 nan 0.000 0.494 501 F N 1.480 121.479 119.950 0.082 0.000 2.480 501 F HA 0.537 5.065 4.527 0.000 0.000 0.329 501 F C 0.508 176.368 175.800 0.100 0.000 1.091 501 F CA -0.670 57.372 58.000 0.070 0.000 0.972 501 F CB 1.384 40.406 39.000 0.036 0.000 1.150 501 F HN 0.461 nan 8.300 nan 0.000 0.467 502 E N 3.472 123.824 120.200 0.253 0.000 2.265 502 E HA 0.416 4.766 4.350 -0.000 0.000 0.262 502 E C -1.526 175.169 176.600 0.158 0.000 0.889 502 E CA -0.551 55.968 56.400 0.199 0.000 0.789 502 E CB 1.350 31.187 29.700 0.229 0.000 1.221 502 E HN 0.605 nan 8.360 nan 0.000 0.414 503 L N 4.560 125.868 121.223 0.142 0.000 2.417 503 L HA 0.200 4.540 4.340 -0.000 0.000 0.268 503 L C 0.608 177.536 176.870 0.097 0.000 1.158 503 L CA -0.263 54.648 54.840 0.120 0.000 0.819 503 L CB 0.599 42.718 42.059 0.099 0.000 1.112 503 L HN 0.575 nan 8.230 nan 0.000 0.458 504 L N 3.343 124.621 121.223 0.091 0.000 2.934 504 L HA 0.158 4.497 4.340 -0.000 0.000 0.233 504 L C 0.227 177.120 176.870 0.039 0.000 1.358 504 L CA -0.225 54.651 54.840 0.060 0.000 1.233 504 L CB -1.265 40.822 42.059 0.047 0.000 1.594 504 L HN 0.727 nan 8.230 nan 0.000 0.439 505 N N 0.000 118.727 118.700 0.045 0.000 1.763 505 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 505 N CA 0.000 53.070 53.050 0.033 0.000 0.885 505 N CB 0.000 38.509 38.487 0.036 0.000 1.341 505 N HN 0.000 nan 8.380 nan 0.000 0.667