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 1a0h_1_E DATA FIRST_RESID 321 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR KSPQELLcGA SLISDRWVLT AAHcLLYPPW DATA SEQUENCE DKNFTVDDLL VRIGKHSRTR YERKVEKISM LDKIYIHPRY NWKENLDRDI DATA SEQUENCE ALLKLKRPIE LSDYIHPVCL PDKQTAAKLL HAGFKGRVTG WGNRRETWTT DATA SEQUENCE SVAEVQPSVL QVVNLPLVER PVcKASTRIR ITDNMFcAGY KPGEGKRGDA DATA SEQUENCE cEGDSGGPFV MKSPYNNRWY QMGIVSWGEG cDRDGKYGFY THVFRLKKWI DATA SEQUENCE QKVIDRLGS 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 321 I HA 0.000 nan 4.170 nan 0.000 0.288 321 I C 0.000 176.142 176.117 0.041 0.000 1.063 321 I CA 0.000 61.325 61.300 0.041 0.000 1.566 321 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 322 V N 6.171 126.115 119.914 0.051 0.000 2.612 322 V HA 0.492 4.612 4.120 -0.000 0.000 0.301 322 V C 0.071 176.183 176.094 0.031 0.000 1.046 322 V CA -0.580 61.746 62.300 0.044 0.000 0.946 322 V CB 1.473 33.325 31.823 0.048 0.000 1.003 322 V HN 0.810 nan 8.190 nan 0.000 0.459 323 E N 1.468 121.679 120.200 0.018 0.000 2.183 323 E HA -0.200 4.149 4.350 -0.000 0.000 0.196 323 E C 0.294 176.897 176.600 0.005 0.000 1.364 323 E CA 1.096 57.499 56.400 0.004 0.000 0.700 323 E CB -0.996 28.698 29.700 -0.011 0.000 1.106 323 E HN 1.049 nan 8.360 nan 0.000 0.347 324 G N 0.505 109.306 108.800 0.002 0.000 2.659 324 G HA2 0.500 4.460 3.960 -0.000 0.000 0.296 324 G HA3 0.500 4.460 3.960 -0.000 0.000 0.296 324 G C -0.073 174.817 174.900 -0.017 0.000 1.369 324 G CA -0.774 44.323 45.100 -0.005 0.000 0.937 324 G HN 0.112 nan 8.290 nan 0.000 0.485 325 Q N 0.424 120.211 119.800 -0.023 0.000 2.316 325 Q HA 0.377 4.717 4.340 -0.000 0.000 0.215 325 Q C -1.112 174.863 176.000 -0.041 0.000 1.020 325 Q CA -0.634 55.154 55.803 -0.025 0.000 0.970 325 Q CB 0.886 29.613 28.738 -0.019 0.000 1.187 325 Q HN 0.334 nan 8.270 nan 0.000 0.546 326 D N 0.438 120.819 120.400 -0.031 0.000 2.345 326 D HA 0.385 5.025 4.640 -0.000 0.000 0.247 326 D C -0.717 175.564 176.300 -0.033 0.000 1.108 326 D CA -0.078 53.898 54.000 -0.040 0.000 0.894 326 D CB 1.052 41.846 40.800 -0.010 0.000 1.203 326 D HN 0.660 nan 8.370 nan 0.000 0.430 327 A N 2.236 125.023 122.820 -0.055 0.000 2.363 327 A HA 0.227 4.547 4.320 -0.000 0.000 0.270 327 A C 0.377 178.001 177.584 0.067 0.000 1.121 327 A CA -0.467 51.544 52.037 -0.043 0.000 0.800 327 A CB 0.138 19.058 19.000 -0.134 0.000 1.052 327 A HN 0.527 nan 8.150 nan 0.000 0.493 328 E N 0.808 121.007 120.200 -0.001 0.000 2.442 328 E HA 0.180 4.530 4.350 -0.000 0.000 0.262 328 E C -0.313 176.278 176.600 -0.015 0.000 1.004 328 E CA 0.089 56.486 56.400 -0.006 0.000 0.928 328 E CB 0.570 30.241 29.700 -0.047 0.000 0.937 328 E HN 0.410 nan 8.360 nan 0.000 0.446 329 V N 3.729 123.593 119.914 -0.084 0.000 2.452 329 V HA 0.117 4.237 4.120 -0.000 0.000 0.286 329 V C 1.318 177.383 176.094 -0.048 0.000 0.995 329 V CA 1.807 64.005 62.300 -0.170 0.000 1.116 329 V CB -0.049 31.651 31.823 -0.205 0.000 0.954 329 V HN 1.024 nan 8.190 nan 0.000 0.473 330 G N 4.094 112.879 108.800 -0.026 0.000 2.141 330 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.231 330 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.231 330 G C 0.629 175.399 174.900 -0.216 0.000 0.984 330 G CA 0.303 45.339 45.100 -0.107 0.000 0.660 330 G HN 0.675 nan 8.290 nan 0.000 0.525 331 L N 0.763 121.850 121.223 -0.225 0.000 2.156 331 L HA 0.249 4.589 4.340 -0.000 0.000 0.208 331 L C 1.504 178.016 176.870 -0.596 0.000 1.095 331 L CA 1.963 56.608 54.840 -0.325 0.000 0.770 331 L CB 0.038 41.942 42.059 -0.258 0.000 0.914 331 L HN 0.691 nan 8.230 nan 0.000 0.439 332 S N -1.831 113.480 115.700 -0.647 0.000 2.293 332 S HA 0.329 4.799 4.470 -0.000 0.000 0.154 332 S C -1.752 172.308 174.600 -0.899 0.000 1.602 332 S CA -0.986 56.523 58.200 -1.152 0.000 1.260 332 S CB 0.765 63.305 63.200 -1.101 0.000 1.270 332 S HN 0.042 nan 8.310 nan 0.000 0.416 333 P HA -0.040 nan 4.420 nan 0.000 0.231 333 P C 0.533 177.858 177.300 0.041 0.000 1.158 333 P CA 0.659 63.654 63.100 -0.174 0.000 0.763 333 P CB -0.432 31.265 31.700 -0.004 0.000 0.805 334 W N -1.343 119.968 121.300 0.018 0.000 3.211 334 W HA 0.421 5.081 4.660 -0.000 0.000 0.292 334 W C 0.582 177.123 176.519 0.037 0.000 1.268 334 W CA -0.636 56.731 57.345 0.037 0.000 1.702 334 W CB -1.225 28.257 29.460 0.036 0.000 1.092 334 W HN -0.209 nan 8.180 nan 0.000 0.643 335 Q N 2.428 122.226 119.800 -0.003 0.000 2.286 335 Q HA 0.180 4.520 4.340 -0.000 0.000 0.290 335 Q C -0.762 175.335 176.000 0.162 0.000 1.049 335 Q CA 0.403 56.212 55.803 0.010 0.000 0.923 335 Q CB 0.829 29.474 28.738 -0.157 0.000 1.183 335 Q HN 0.161 nan 8.270 nan 0.000 0.383 336 V N 6.300 126.339 119.914 0.208 0.000 2.409 336 V HA 0.306 4.426 4.120 -0.000 0.000 0.290 336 V C -0.218 176.042 176.094 0.278 0.000 1.017 336 V CA -0.755 61.674 62.300 0.214 0.000 0.841 336 V CB 1.251 33.163 31.823 0.148 0.000 1.003 336 V HN 0.925 nan 8.190 nan 0.000 0.426 337 M N 5.712 125.412 119.600 0.168 0.000 2.188 337 M HA 0.442 4.922 4.480 -0.000 0.000 0.354 337 M C -0.820 175.368 176.300 -0.187 0.000 1.342 337 M CA 0.197 55.427 55.300 -0.117 0.000 1.117 337 M CB 0.555 32.719 32.600 -0.728 0.000 1.670 337 M HN 0.682 nan 8.290 nan 0.000 0.466 338 L N 8.482 129.657 121.223 -0.081 0.000 2.318 338 L HA 0.623 4.963 4.340 -0.000 0.000 0.277 338 L C -1.648 175.233 176.870 0.018 0.000 1.008 338 L CA -0.661 54.145 54.840 -0.056 0.000 0.846 338 L CB 0.304 42.371 42.059 0.015 0.000 1.220 338 L HN 0.767 nan 8.230 nan 0.000 0.423 339 F N 3.570 123.463 119.950 -0.096 0.000 2.620 339 F HA 0.672 5.199 4.527 -0.000 0.000 0.320 339 F C -0.741 174.976 175.800 -0.138 0.000 1.069 339 F CA -2.046 55.877 58.000 -0.128 0.000 0.953 339 F CB 0.982 39.906 39.000 -0.126 0.000 1.322 339 F HN 0.555 nan 8.300 nan 0.000 0.479 340 R N 2.178 122.679 120.500 0.002 0.000 2.441 340 R HA 0.376 4.716 4.340 -0.000 0.000 0.284 340 R C 0.443 176.643 176.300 -0.168 0.000 1.070 340 R CA -0.270 55.774 56.100 -0.093 0.000 1.047 340 R CB 1.454 31.657 30.300 -0.161 0.000 1.016 340 R HN 0.986 nan 8.270 nan 0.000 0.477 341 K N 0.972 121.334 120.400 -0.063 0.000 2.217 341 K HA -0.003 4.317 4.320 -0.000 0.000 0.202 341 K C 0.114 176.652 176.600 -0.104 0.000 1.051 341 K CA 0.596 56.830 56.287 -0.088 0.000 0.952 341 K CB 0.187 32.685 32.500 -0.004 0.000 0.736 341 K HN 0.451 nan 8.250 nan 0.000 0.453 342 S N 1.113 116.778 115.700 -0.058 0.000 2.605 342 S HA 0.341 4.811 4.470 -0.000 0.000 0.279 342 S C -2.914 171.684 174.600 -0.003 0.000 1.166 342 S CA -1.346 56.826 58.200 -0.046 0.000 0.975 342 S CB 1.414 64.597 63.200 -0.028 0.000 1.111 342 S HN -0.010 nan 8.310 nan 0.000 0.465 343 P HA 0.286 nan 4.420 nan 0.000 0.272 343 P C -0.964 176.255 177.300 -0.135 0.000 1.223 343 P CA -0.367 62.694 63.100 -0.065 0.000 0.784 343 P CB 0.363 32.033 31.700 -0.050 0.000 0.923 344 Q N 2.355 122.038 119.800 -0.195 0.000 2.262 344 Q HA 0.134 4.473 4.340 -0.000 0.000 0.272 344 Q C -0.499 175.295 176.000 -0.343 0.000 1.076 344 Q CA 0.699 56.287 55.803 -0.357 0.000 0.905 344 Q CB -0.309 28.214 28.738 -0.358 0.000 1.182 344 Q HN 0.524 nan 8.270 nan 0.000 0.390 345 E N 2.873 122.823 120.200 -0.416 0.000 2.378 345 E HA 0.272 4.622 4.350 -0.000 0.000 0.283 345 E C -1.423 175.076 176.600 -0.168 0.000 0.979 345 E CA -0.841 55.412 56.400 -0.245 0.000 0.795 345 E CB 0.382 30.005 29.700 -0.129 0.000 1.221 345 E HN 0.522 nan 8.360 nan 0.000 0.428 346 L N 4.141 125.358 121.223 -0.011 0.000 2.455 346 L HA 0.129 4.468 4.340 -0.000 0.000 0.272 346 L C 0.063 176.986 176.870 0.089 0.000 1.174 346 L CA -0.110 54.821 54.840 0.153 0.000 0.869 346 L CB 0.428 42.554 42.059 0.111 0.000 1.130 346 L HN 0.784 nan 8.230 nan 0.000 0.474 347 L N 4.030 125.315 121.223 0.103 0.000 2.453 347 L HA 0.195 4.535 4.340 -0.000 0.000 0.190 347 L C 0.293 177.207 176.870 0.074 0.000 1.093 347 L CA 0.440 55.300 54.840 0.034 0.000 0.834 347 L CB 0.740 42.752 42.059 -0.078 0.000 1.090 347 L HN 0.643 nan 8.230 nan 0.000 0.489 348 c N -2.245 116.408 118.600 0.088 0.000 3.284 348 c HA 0.642 5.212 4.570 -0.000 0.000 0.348 348 c C 0.449 174.635 174.090 0.161 0.000 1.448 348 c CA -0.783 55.613 56.329 0.111 0.000 1.223 348 c CB 1.020 43.558 42.510 0.046 0.000 1.588 348 c HN 0.504 nan 8.230 nan 0.000 0.451 349 G N -0.343 108.562 108.800 0.174 0.000 2.795 349 G HA2 0.977 4.936 3.960 -0.000 0.000 0.267 349 G HA3 0.977 4.936 3.960 -0.000 0.000 0.267 349 G C -0.680 174.312 174.900 0.154 0.000 1.362 349 G CA 0.254 45.487 45.100 0.221 0.000 1.048 349 G HN 1.893 nan 8.290 nan 0.000 0.547 350 A N -1.828 121.088 122.820 0.160 0.000 2.351 350 A HA 0.697 5.017 4.320 -0.000 0.000 0.296 350 A C -0.660 177.031 177.584 0.178 0.000 1.028 350 A CA 0.292 52.420 52.037 0.152 0.000 0.575 350 A CB 0.254 19.333 19.000 0.131 0.000 1.461 350 A HN 2.174 nan 8.150 nan 0.000 0.589 351 S N -0.438 115.376 115.700 0.190 0.000 2.541 351 S HA 0.732 5.202 4.470 -0.000 0.000 0.280 351 S C -0.979 173.743 174.600 0.203 0.000 1.112 351 S CA -0.646 57.696 58.200 0.236 0.000 0.925 351 S CB 1.564 64.909 63.200 0.242 0.000 1.067 351 S HN 1.096 nan 8.310 nan 0.000 0.479 352 L N 3.264 124.627 121.223 0.233 0.000 2.283 352 L HA 0.394 4.734 4.340 -0.000 0.000 0.287 352 L C 0.559 177.507 176.870 0.131 0.000 1.073 352 L CA -0.562 54.388 54.840 0.184 0.000 0.822 352 L CB 0.650 42.827 42.059 0.197 0.000 1.186 352 L HN 0.913 nan 8.230 nan 0.000 0.436 353 I N 0.502 121.139 120.570 0.110 0.000 3.860 353 I HA 0.163 4.333 4.170 -0.000 0.000 0.319 353 I C 0.789 176.939 176.117 0.056 0.000 1.279 353 I CA -0.035 61.297 61.300 0.054 0.000 1.220 353 I CB 0.196 38.229 38.000 0.055 0.000 1.027 353 I HN 0.529 nan 8.210 nan 0.000 0.428 354 S N 0.218 115.975 115.700 0.095 0.000 2.815 354 S HA 0.195 4.665 4.470 -0.000 0.000 0.296 354 S C 0.028 174.666 174.600 0.064 0.000 1.224 354 S CA -0.029 58.222 58.200 0.086 0.000 0.938 354 S CB 0.686 63.995 63.200 0.181 0.000 1.285 354 S HN 0.315 nan 8.310 nan 0.000 0.549 355 D N 0.000 120.426 120.400 0.042 0.000 2.350 355 D HA 0.033 4.673 4.640 -0.000 0.000 0.213 355 D C 1.219 177.517 176.300 -0.003 0.000 1.031 355 D CA 0.264 54.270 54.000 0.010 0.000 0.861 355 D CB -0.071 40.723 40.800 -0.011 0.000 0.926 355 D HN 0.708 nan 8.370 nan 0.000 0.520 356 R N -1.745 118.753 120.500 -0.004 0.000 2.513 356 R HA 0.247 4.587 4.340 -0.000 0.000 0.245 356 R C -0.161 176.027 176.300 -0.187 0.000 0.908 356 R CA -0.580 55.440 56.100 -0.135 0.000 1.023 356 R CB -0.140 30.009 30.300 -0.252 0.000 1.338 356 R HN -0.033 nan 8.270 nan 0.000 0.575 357 W N 1.208 122.499 121.300 -0.014 0.000 2.639 357 W HA 0.617 5.276 4.660 -0.000 0.000 0.347 357 W C -0.754 175.772 176.519 0.012 0.000 1.067 357 W CA -0.875 56.462 57.345 -0.013 0.000 1.218 357 W CB 2.209 31.663 29.460 -0.011 0.000 1.393 357 W HN -0.326 nan 8.180 nan 0.000 0.557 358 V N 3.457 123.578 119.914 0.345 0.000 2.686 358 V HA 0.348 4.468 4.120 -0.000 0.000 0.306 358 V C -0.976 175.242 176.094 0.207 0.000 1.065 358 V CA -1.056 61.376 62.300 0.220 0.000 0.894 358 V CB 1.633 33.550 31.823 0.157 0.000 1.004 358 V HN 0.325 nan 8.190 nan 0.000 0.424 359 L N 3.548 124.874 121.223 0.172 0.000 2.276 359 L HA 0.797 5.137 4.340 -0.000 0.000 0.286 359 L C 0.209 177.174 176.870 0.158 0.000 1.061 359 L CA 1.025 55.964 54.840 0.164 0.000 0.807 359 L CB 1.564 43.714 42.059 0.152 0.000 1.177 359 L HN 0.919 nan 8.230 nan 0.000 0.429 360 T N 2.991 117.634 114.554 0.149 0.000 2.812 360 T HA 0.779 5.129 4.350 -0.000 0.000 0.294 360 T C -1.097 173.653 174.700 0.083 0.000 1.159 360 T CA -0.210 61.959 62.100 0.115 0.000 1.008 360 T CB 1.312 70.234 68.868 0.090 0.000 1.289 360 T HN 0.731 nan 8.240 nan 0.000 0.514 361 A N 1.078 123.919 122.820 0.034 0.000 2.401 361 A HA 0.657 4.977 4.320 -0.000 0.000 0.259 361 A C 1.513 179.028 177.584 -0.114 0.000 1.103 361 A CA 0.310 52.332 52.037 -0.024 0.000 0.789 361 A CB 0.013 18.969 19.000 -0.073 0.000 1.035 361 A HN 1.157 nan 8.150 nan 0.000 0.491 362 A N 1.643 124.364 122.820 -0.166 0.000 1.902 362 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 362 A C 1.705 179.160 177.584 -0.214 0.000 1.181 362 A CA 1.615 53.479 52.037 -0.288 0.000 0.623 362 A CB -0.962 17.627 19.000 -0.684 0.000 0.818 362 A HN 1.111 nan 8.150 nan 0.000 0.443 363 H N -1.759 117.244 119.070 -0.112 0.000 2.566 363 H HA 0.033 4.589 4.556 -0.000 0.000 0.277 363 H C 1.258 176.681 175.328 0.158 0.000 1.046 363 H CA 0.899 56.999 56.048 0.086 0.000 1.172 363 H CB -0.611 29.165 29.762 0.023 0.000 1.319 363 H HN 0.418 nan 8.280 nan 0.000 0.621 364 c N 0.093 118.630 118.600 -0.105 0.000 2.518 364 c HA 0.145 4.715 4.570 -0.000 0.000 0.283 364 c C 2.729 176.925 174.090 0.178 0.000 1.351 364 c CA -0.056 56.269 56.329 -0.006 0.000 1.745 364 c CB -0.354 42.103 42.510 -0.088 0.000 2.107 364 c HN 0.524 nan 8.230 nan 0.000 0.502 365 L N -0.688 120.646 121.223 0.186 0.000 2.221 365 L HA 0.250 4.590 4.340 -0.000 0.000 0.202 365 L C 0.311 177.386 176.870 0.342 0.000 1.074 365 L CA 0.698 55.725 54.840 0.313 0.000 0.795 365 L CB -0.234 41.948 42.059 0.206 0.000 0.960 365 L HN 0.155 nan 8.230 nan 0.000 0.458 366 L N -0.404 120.974 121.223 0.259 0.000 2.376 366 L HA 0.444 4.784 4.340 -0.000 0.000 0.275 366 L C -1.717 175.344 176.870 0.319 0.000 0.987 366 L CA -0.476 54.493 54.840 0.215 0.000 0.828 366 L CB 1.427 43.573 42.059 0.146 0.000 1.249 366 L HN 0.016 nan 8.230 nan 0.000 0.409 367 Y N 7.148 127.451 120.300 0.004 0.000 2.472 367 Y HA 0.358 4.908 4.550 -0.000 0.000 0.324 367 Y C -2.425 173.402 175.900 -0.122 0.000 1.160 367 Y CA -1.649 56.423 58.100 -0.046 0.000 1.381 367 Y CB 0.986 39.516 38.460 0.117 0.000 1.125 367 Y HN 0.501 nan 8.280 nan 0.000 0.541 368 P HA -0.186 nan 4.420 nan 0.000 0.217 368 P C -1.282 175.874 177.300 -0.239 0.000 1.162 368 P CA 2.176 65.002 63.100 -0.456 0.000 0.901 368 P CB -0.558 30.673 31.700 -0.782 0.000 0.793 369 P HA -0.178 nan 4.420 nan 0.000 0.221 369 P C 0.881 178.221 177.300 0.066 0.000 1.141 369 P CA 1.492 64.483 63.100 -0.182 0.000 0.794 369 P CB -0.375 31.083 31.700 -0.403 0.000 0.764 370 W N -0.561 120.687 121.300 -0.086 0.000 2.915 370 W HA 0.180 4.840 4.660 -0.000 0.000 0.276 370 W C 0.260 176.794 176.519 0.026 0.000 1.215 370 W CA 0.265 57.653 57.345 0.072 0.000 1.514 370 W CB -0.571 29.059 29.460 0.283 0.000 1.017 370 W HN 0.025 nan 8.180 nan 0.000 0.598 371 D N -0.756 119.751 120.400 0.179 0.000 3.134 371 D HA -0.135 4.505 4.640 -0.000 0.000 0.210 371 D C -0.103 176.181 176.300 -0.027 0.000 1.050 371 D CA 0.405 54.426 54.000 0.035 0.000 0.954 371 D CB -1.156 39.651 40.800 0.013 0.000 1.069 371 D HN -0.059 nan 8.370 nan 0.000 0.442 372 K N 0.957 121.399 120.400 0.069 0.000 2.220 372 K HA 0.303 4.623 4.320 -0.000 0.000 0.283 372 K C 0.004 176.553 176.600 -0.084 0.000 1.098 372 K CA -0.167 56.138 56.287 0.031 0.000 0.928 372 K CB 0.306 33.041 32.500 0.392 0.000 1.214 372 K HN 0.016 nan 8.250 nan 0.000 0.442 373 N N 3.885 122.396 118.700 -0.314 0.000 2.687 373 N HA 0.140 4.880 4.740 -0.000 0.000 0.275 373 N C -1.512 173.890 175.510 -0.181 0.000 1.789 373 N CA -0.441 52.505 53.050 -0.173 0.000 0.806 373 N CB 0.129 38.536 38.487 -0.133 0.000 1.256 373 N HN 0.185 nan 8.380 nan 0.000 0.500 374 F N 0.580 120.571 119.950 0.069 0.000 2.467 374 F HA 0.280 4.807 4.527 -0.000 0.000 0.362 374 F C 1.696 177.535 175.800 0.065 0.000 1.090 374 F CA -0.301 57.737 58.000 0.064 0.000 1.202 374 F CB 0.620 39.663 39.000 0.073 0.000 1.113 374 F HN 0.005 nan 8.300 nan 0.000 0.541 375 T N -0.394 114.292 114.554 0.221 0.000 2.849 375 T HA 0.257 4.607 4.350 -0.000 0.000 0.276 375 T C 1.265 176.054 174.700 0.148 0.000 0.971 375 T CA -0.910 61.283 62.100 0.155 0.000 0.949 375 T CB 1.328 70.260 68.868 0.106 0.000 1.093 375 T HN 0.322 nan 8.240 nan 0.000 0.545 376 V N 1.289 121.269 119.914 0.110 0.000 2.282 376 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 376 V C 2.068 178.207 176.094 0.075 0.000 1.057 376 V CA 2.209 64.557 62.300 0.081 0.000 1.032 376 V CB -0.731 31.127 31.823 0.057 0.000 0.645 376 V HN 0.885 nan 8.190 nan 0.000 0.447 377 D N -0.553 119.891 120.400 0.073 0.000 2.392 377 D HA -0.110 4.530 4.640 -0.000 0.000 0.228 377 D C 1.256 177.605 176.300 0.081 0.000 1.003 377 D CA 0.676 54.714 54.000 0.064 0.000 0.917 377 D CB -0.037 40.795 40.800 0.053 0.000 0.890 377 D HN 0.519 nan 8.370 nan 0.000 0.532 378 D N 0.062 120.531 120.400 0.116 0.000 2.379 378 D HA 0.030 4.670 4.640 -0.000 0.000 0.218 378 D C 0.450 176.816 176.300 0.110 0.000 1.006 378 D CA 0.317 54.411 54.000 0.156 0.000 0.893 378 D CB 0.951 41.931 40.800 0.300 0.000 1.019 378 D HN 0.142 nan 8.370 nan 0.000 0.503 379 L N 0.793 122.064 121.223 0.081 0.000 2.408 379 L HA 0.517 4.857 4.340 -0.000 0.000 0.268 379 L C -0.377 176.531 176.870 0.063 0.000 0.986 379 L CA -1.448 53.417 54.840 0.042 0.000 0.820 379 L CB 0.534 42.566 42.059 -0.046 0.000 1.303 379 L HN -0.164 nan 8.230 nan 0.000 0.411 380 L N 0.600 121.887 121.223 0.107 0.000 2.365 380 L HA 0.988 5.328 4.340 -0.000 0.000 0.267 380 L C -0.582 176.307 176.870 0.032 0.000 1.033 380 L CA -1.006 53.887 54.840 0.088 0.000 0.802 380 L CB 1.896 44.026 42.059 0.119 0.000 1.267 380 L HN 0.390 nan 8.230 nan 0.000 0.457 381 V N 0.756 120.654 119.914 -0.028 0.000 2.815 381 V HA 0.551 4.671 4.120 -0.000 0.000 0.314 381 V C -0.252 175.742 176.094 -0.167 0.000 1.064 381 V CA -0.634 61.605 62.300 -0.101 0.000 0.952 381 V CB 2.104 33.903 31.823 -0.040 0.000 1.020 381 V HN 0.758 nan 8.190 nan 0.000 0.439 382 R N 3.812 124.166 120.500 -0.244 0.000 2.487 382 R HA 0.536 4.876 4.340 -0.000 0.000 0.288 382 R C -1.040 175.184 176.300 -0.126 0.000 1.394 382 R CA -0.353 55.604 56.100 -0.237 0.000 1.155 382 R CB 1.166 31.201 30.300 -0.443 0.000 1.156 382 R HN 0.579 nan 8.270 nan 0.000 0.553 383 I N 1.021 121.559 120.570 -0.054 0.000 2.519 383 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 383 I C 1.306 177.428 176.117 0.009 0.000 1.047 383 I CA 0.344 61.650 61.300 0.009 0.000 1.381 383 I CB 1.219 39.239 38.000 0.033 0.000 1.417 383 I HN 0.896 nan 8.210 nan 0.000 0.540 384 G N 3.941 112.775 108.800 0.057 0.000 2.157 384 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.248 384 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.248 384 G C 0.366 175.293 174.900 0.045 0.000 0.979 384 G CA -0.271 44.869 45.100 0.066 0.000 0.650 384 G HN 0.610 nan 8.290 nan 0.000 0.529 385 K N -1.420 119.010 120.400 0.050 0.000 2.273 385 K HA 0.558 4.878 4.320 -0.000 0.000 0.240 385 K C 0.925 177.669 176.600 0.240 0.000 1.056 385 K CA 0.133 56.449 56.287 0.049 0.000 0.910 385 K CB 0.661 33.099 32.500 -0.104 0.000 1.196 385 K HN 0.347 nan 8.250 nan 0.000 0.509 386 H N -0.992 118.135 119.070 0.095 0.000 2.460 386 H HA 0.082 4.638 4.556 -0.000 0.000 0.140 386 H C -0.426 175.045 175.328 0.239 0.000 1.101 386 H CA 0.275 56.420 56.048 0.160 0.000 1.101 386 H CB -0.081 29.703 29.762 0.038 0.000 0.893 386 H HN 0.497 nan 8.280 nan 0.000 0.286 387 S N 2.189 117.927 115.700 0.064 0.000 2.505 387 S HA 0.080 4.550 4.470 -0.000 0.000 0.276 387 S C 0.939 175.480 174.600 -0.099 0.000 1.274 387 S CA -0.246 57.942 58.200 -0.020 0.000 1.053 387 S CB 0.981 64.191 63.200 0.017 0.000 0.919 387 S HN 0.668 nan 8.310 nan 0.000 0.490 388 R N 1.790 122.205 120.500 -0.142 0.000 2.425 388 R HA 0.013 4.353 4.340 -0.000 0.000 0.206 388 R C -0.561 175.595 176.300 -0.240 0.000 1.117 388 R CA 0.518 56.342 56.100 -0.461 0.000 1.098 388 R CB -1.217 28.930 30.300 -0.255 0.000 0.843 388 R HN 0.703 nan 8.270 nan 0.000 0.480 389 T N -0.661 113.813 114.554 -0.134 0.000 3.343 389 T HA 0.303 4.652 4.350 -0.000 0.000 0.383 389 T C -1.387 173.297 174.700 -0.027 0.000 1.615 389 T CA -0.988 61.078 62.100 -0.056 0.000 1.153 389 T CB 1.433 70.279 68.868 -0.036 0.000 1.434 389 T HN 0.421 nan 8.240 nan 0.000 0.476 390 R N 1.878 122.380 120.500 0.005 0.000 7.848 390 R HA -0.117 4.223 4.340 -0.000 0.000 0.262 390 R C -2.030 174.293 176.300 0.039 0.000 0.798 390 R CA -0.683 55.434 56.100 0.027 0.000 1.929 390 R CB -0.868 29.438 30.300 0.009 0.000 1.273 390 R HN 0.858 nan 8.270 nan 0.000 0.938 391 Y N 4.897 125.181 120.300 -0.027 0.000 2.754 391 Y HA 0.048 4.598 4.550 -0.000 0.000 0.349 391 Y C 0.296 176.173 175.900 -0.039 0.000 1.179 391 Y CA 0.677 58.759 58.100 -0.030 0.000 1.538 391 Y CB 0.606 39.054 38.460 -0.021 0.000 1.200 391 Y HN 0.407 nan 8.280 nan 0.000 0.522 392 E N 6.313 126.238 120.200 -0.457 0.000 1.999 392 E HA -0.045 4.305 4.350 -0.000 0.000 0.296 392 E C 1.324 177.606 176.600 -0.530 0.000 1.187 392 E CA -0.182 55.992 56.400 -0.377 0.000 1.229 392 E CB 0.202 29.731 29.700 -0.286 0.000 1.131 392 E HN 0.655 nan 8.360 nan 0.000 0.478 393 R N 2.144 122.438 120.500 -0.344 0.000 2.228 393 R HA -0.254 4.086 4.340 -0.000 0.000 0.259 393 R C 1.855 178.091 176.300 -0.105 0.000 1.183 393 R CA 1.829 57.870 56.100 -0.099 0.000 1.002 393 R CB 0.060 30.425 30.300 0.108 0.000 0.879 393 R HN 0.105 nan 8.270 nan 0.000 0.467 394 K N -2.091 118.212 120.400 -0.162 0.000 2.370 394 K HA 0.154 4.474 4.320 -0.000 0.000 0.194 394 K C 1.100 177.586 176.600 -0.190 0.000 1.070 394 K CA 0.702 56.907 56.287 -0.138 0.000 0.998 394 K CB 0.536 32.959 32.500 -0.128 0.000 0.911 394 K HN 0.066 nan 8.250 nan 0.000 0.533 395 V N 1.212 120.961 119.914 -0.275 0.000 3.219 395 V HA 0.086 4.206 4.120 -0.000 0.000 0.240 395 V C 0.733 176.705 176.094 -0.204 0.000 1.222 395 V CA 0.469 62.592 62.300 -0.296 0.000 1.181 395 V CB 0.329 31.808 31.823 -0.575 0.000 0.941 395 V HN 0.492 nan 8.190 nan 0.000 0.471 396 E N 1.414 121.455 120.200 -0.264 0.000 2.766 396 E HA 0.122 4.471 4.350 -0.000 0.000 0.261 396 E C -0.329 176.185 176.600 -0.143 0.000 1.427 396 E CA -0.278 55.993 56.400 -0.215 0.000 1.085 396 E CB 0.395 29.911 29.700 -0.307 0.000 1.074 396 E HN 0.194 nan 8.360 nan 0.000 0.651 397 K N 0.364 120.703 120.400 -0.101 0.000 2.800 397 K HA 0.254 4.574 4.320 -0.000 0.000 0.275 397 K C -1.356 175.231 176.600 -0.022 0.000 1.294 397 K CA -0.023 56.243 56.287 -0.036 0.000 1.014 397 K CB 0.415 32.906 32.500 -0.015 0.000 1.380 397 K HN 0.432 nan 8.250 nan 0.000 0.543 398 I N 2.647 123.226 120.570 0.014 0.000 2.576 398 I HA 0.012 4.182 4.170 -0.000 0.000 0.288 398 I C 0.740 176.870 176.117 0.021 0.000 1.126 398 I CA 0.281 61.591 61.300 0.017 0.000 1.362 398 I CB 0.127 38.186 38.000 0.097 0.000 1.419 398 I HN 0.429 nan 8.210 nan 0.000 0.533 399 S N 6.569 122.268 115.700 -0.001 0.000 2.759 399 S HA 0.770 5.240 4.470 -0.000 0.000 0.310 399 S C -0.408 174.194 174.600 0.002 0.000 1.123 399 S CA -1.130 57.070 58.200 0.000 0.000 0.959 399 S CB 1.906 65.099 63.200 -0.012 0.000 1.172 399 S HN 0.465 nan 8.310 nan 0.000 0.539 400 M N 0.992 120.589 119.600 -0.005 0.000 2.528 400 M HA 0.471 4.951 4.480 -0.000 0.000 0.318 400 M C -0.541 175.748 176.300 -0.018 0.000 1.195 400 M CA -0.669 54.629 55.300 -0.003 0.000 1.000 400 M CB 0.922 33.520 32.600 -0.004 0.000 1.615 400 M HN 0.533 nan 8.290 nan 0.000 0.469 401 L N 0.441 121.659 121.223 -0.009 0.000 2.454 401 L HA 0.229 4.569 4.340 -0.000 0.000 0.256 401 L C 0.282 177.126 176.870 -0.043 0.000 1.136 401 L CA 0.301 55.127 54.840 -0.022 0.000 0.804 401 L CB 1.106 43.168 42.059 0.006 0.000 1.181 401 L HN 0.817 nan 8.230 nan 0.000 0.469 402 D N -1.513 118.842 120.400 -0.075 0.000 2.259 402 D HA 0.035 4.675 4.640 -0.000 0.000 0.301 402 D C 1.179 177.416 176.300 -0.105 0.000 1.149 402 D CA 0.420 54.359 54.000 -0.101 0.000 1.012 402 D CB 0.554 41.246 40.800 -0.180 0.000 1.797 402 D HN 0.177 nan 8.370 nan 0.000 0.513 403 K N 0.363 120.654 120.400 -0.182 0.000 2.183 403 K HA 0.484 4.804 4.320 -0.000 0.000 0.218 403 K C -0.010 176.536 176.600 -0.090 0.000 1.025 403 K CA 0.169 56.272 56.287 -0.306 0.000 0.944 403 K CB -0.032 32.011 32.500 -0.762 0.000 0.936 403 K HN 0.171 nan 8.250 nan 0.000 0.460 404 I N 2.039 122.588 120.570 -0.034 0.000 7.686 404 I HA -0.261 3.909 4.170 -0.000 0.000 0.126 404 I C -1.454 174.920 176.117 0.428 0.000 1.840 404 I CA 0.016 61.418 61.300 0.169 0.000 2.048 404 I CB -0.740 37.365 38.000 0.176 0.000 3.688 404 I HN 0.196 nan 8.210 nan 0.000 0.172 405 Y N 5.910 126.352 120.300 0.237 0.000 2.388 405 Y HA 0.536 5.086 4.550 -0.000 0.000 0.328 405 Y C 0.556 176.679 175.900 0.370 0.000 0.963 405 Y CA -1.227 57.037 58.100 0.273 0.000 1.240 405 Y CB 0.735 39.327 38.460 0.219 0.000 1.118 405 Y HN 0.167 nan 8.280 nan 0.000 0.484 406 I N 1.636 122.475 120.570 0.449 0.000 2.934 406 I HA 0.175 4.345 4.170 -0.000 0.000 0.315 406 I C 0.513 176.843 176.117 0.355 0.000 0.997 406 I CA -0.971 60.527 61.300 0.330 0.000 1.184 406 I CB 0.602 38.762 38.000 0.267 0.000 1.400 406 I HN 0.545 nan 8.210 nan 0.000 0.549 407 H N 4.902 123.994 119.070 0.036 0.000 2.683 407 H HA 0.182 4.738 4.556 -0.000 0.000 0.339 407 H C -1.494 173.886 175.328 0.086 0.000 1.081 407 H CA -0.808 55.142 56.048 -0.163 0.000 1.432 407 H CB 1.189 30.682 29.762 -0.448 0.000 1.462 407 H HN 0.262 nan 8.280 nan 0.000 0.557 408 P HA -0.166 nan 4.420 nan 0.000 0.216 408 P C 0.252 177.665 177.300 0.187 0.000 1.150 408 P CA 1.361 64.507 63.100 0.077 0.000 0.837 408 P CB 0.355 32.051 31.700 -0.008 0.000 0.786 409 R N -0.925 119.777 120.500 0.337 0.000 2.831 409 R HA 0.122 4.462 4.340 -0.000 0.000 0.337 409 R C -0.023 176.396 176.300 0.199 0.000 1.200 409 R CA -0.686 55.560 56.100 0.244 0.000 1.088 409 R CB -0.481 29.924 30.300 0.175 0.000 1.397 409 R HN 0.149 nan 8.270 nan 0.000 0.581 410 Y N 1.719 122.114 120.300 0.160 0.000 2.674 410 Y HA 0.034 4.584 4.550 -0.000 0.000 0.354 410 Y C 0.609 176.592 175.900 0.139 0.000 1.089 410 Y CA -0.969 57.205 58.100 0.123 0.000 1.444 410 Y CB -0.131 38.459 38.460 0.216 0.000 1.187 410 Y HN -0.024 nan 8.280 nan 0.000 0.523 411 N N 7.205 125.796 118.700 -0.181 0.000 2.678 411 N HA -0.141 4.599 4.740 -0.000 0.000 0.223 411 N C 1.443 176.639 175.510 -0.522 0.000 1.455 411 N CA 0.602 53.431 53.050 -0.367 0.000 0.907 411 N CB -0.371 37.982 38.487 -0.224 0.000 1.239 411 N HN 0.941 nan 8.380 nan 0.000 0.497 412 W N 0.103 120.885 121.300 -0.862 0.000 2.336 412 W HA -0.206 4.454 4.660 -0.000 0.000 0.277 412 W C 0.700 177.047 176.519 -0.287 0.000 1.211 412 W CA 0.342 57.349 57.345 -0.563 0.000 1.187 412 W CB -0.677 28.398 29.460 -0.642 0.000 1.132 412 W HN 0.122 nan 8.180 nan 0.000 0.562 413 K N 0.951 120.796 120.400 -0.926 0.000 2.288 413 K HA -0.124 4.196 4.320 -0.000 0.000 0.201 413 K C 1.929 178.291 176.600 -0.397 0.000 1.048 413 K CA 1.889 57.719 56.287 -0.762 0.000 0.956 413 K CB 0.035 31.964 32.500 -0.952 0.000 0.746 413 K HN 0.506 nan 8.250 nan 0.000 0.461 414 E N -0.163 119.830 120.200 -0.345 0.000 3.249 414 E HA -0.049 4.300 4.350 -0.000 0.000 0.184 414 E C 0.763 177.193 176.600 -0.283 0.000 1.163 414 E CA 0.095 56.331 56.400 -0.273 0.000 1.353 414 E CB -0.127 29.418 29.700 -0.259 0.000 1.466 414 E HN 0.273 nan 8.360 nan 0.000 0.502 415 N N 1.348 119.860 118.700 -0.314 0.000 2.299 415 N HA 0.244 4.984 4.740 -0.000 0.000 0.246 415 N C -0.201 175.032 175.510 -0.461 0.000 1.254 415 N CA -0.235 52.544 53.050 -0.452 0.000 0.879 415 N CB 0.693 38.914 38.487 -0.443 0.000 1.214 415 N HN 0.139 nan 8.380 nan 0.000 0.510 416 L N -0.215 120.867 121.223 -0.236 0.000 3.737 416 L HA -0.226 4.114 4.340 -0.000 0.000 0.418 416 L C -0.455 176.463 176.870 0.080 0.000 1.216 416 L CA 0.498 55.342 54.840 0.006 0.000 0.915 416 L CB -1.971 40.064 42.059 -0.041 0.000 1.834 416 L HN 0.475 nan 8.230 nan 0.000 0.943 417 D N 0.623 121.019 120.400 -0.007 0.000 2.443 417 D HA 0.201 4.841 4.640 -0.000 0.000 0.239 417 D C 1.121 177.469 176.300 0.080 0.000 1.136 417 D CA 0.289 54.298 54.000 0.016 0.000 0.879 417 D CB 0.544 41.310 40.800 -0.057 0.000 1.195 417 D HN 0.184 nan 8.370 nan 0.000 0.443 418 R N 1.327 121.836 120.500 0.016 0.000 3.531 418 R HA -0.225 4.115 4.340 -0.000 0.000 0.280 418 R C -0.687 175.610 176.300 -0.005 0.000 1.130 418 R CA 0.739 56.771 56.100 -0.115 0.000 0.757 418 R CB -1.895 28.172 30.300 -0.388 0.000 1.218 418 R HN 0.456 nan 8.270 nan 0.000 0.454 419 D N 0.576 121.042 120.400 0.109 0.000 2.598 419 D HA 0.131 4.771 4.640 -0.000 0.000 0.231 419 D C -0.196 176.089 176.300 -0.025 0.000 1.127 419 D CA 0.436 54.469 54.000 0.055 0.000 1.126 419 D CB 0.059 40.994 40.800 0.225 0.000 1.124 419 D HN 0.399 nan 8.370 nan 0.000 0.485 420 I N 1.419 121.918 120.570 -0.117 0.000 2.534 420 I HA 0.573 4.742 4.170 -0.000 0.000 0.288 420 I C -1.006 175.113 176.117 0.003 0.000 1.077 420 I CA -0.658 60.622 61.300 -0.034 0.000 1.051 420 I CB 1.395 39.392 38.000 -0.005 0.000 1.234 420 I HN 0.231 nan 8.210 nan 0.000 0.425 421 A N 6.645 129.526 122.820 0.102 0.000 2.312 421 A HA 0.861 5.181 4.320 -0.000 0.000 0.310 421 A C -1.377 176.396 177.584 0.316 0.000 1.139 421 A CA -0.524 51.638 52.037 0.210 0.000 0.886 421 A CB 1.578 20.655 19.000 0.128 0.000 1.350 421 A HN 0.597 nan 8.150 nan 0.000 0.479 422 L N 0.903 122.329 121.223 0.337 0.000 2.420 422 L HA 0.392 4.732 4.340 -0.000 0.000 0.260 422 L C -1.311 175.709 176.870 0.251 0.000 1.508 422 L CA -0.315 54.689 54.840 0.274 0.000 0.835 422 L CB 0.078 42.279 42.059 0.238 0.000 1.018 422 L HN 0.573 nan 8.230 nan 0.000 0.520 423 L N 2.190 123.545 121.223 0.220 0.000 2.485 423 L HA 0.227 4.567 4.340 -0.000 0.000 0.275 423 L C 0.498 177.517 176.870 0.248 0.000 1.207 423 L CA 0.877 55.815 54.840 0.163 0.000 0.855 423 L CB 0.306 42.435 42.059 0.118 0.000 1.114 423 L HN 0.466 nan 8.230 nan 0.000 0.485 424 K N 3.134 123.534 120.400 -0.000 0.000 2.426 424 K HA 0.487 4.806 4.320 -0.000 0.000 0.254 424 K C -1.305 175.133 176.600 -0.270 0.000 0.936 424 K CA -0.816 55.266 56.287 -0.343 0.000 0.801 424 K CB 0.951 32.930 32.500 -0.869 0.000 1.139 424 K HN 0.244 nan 8.250 nan 0.000 0.424 425 L N 4.089 125.163 121.223 -0.248 0.000 2.436 425 L HA 0.186 4.526 4.340 -0.000 0.000 0.265 425 L C 1.707 178.467 176.870 -0.182 0.000 1.168 425 L CA 0.369 55.115 54.840 -0.157 0.000 0.815 425 L CB 0.756 42.750 42.059 -0.108 0.000 1.109 425 L HN 0.848 nan 8.230 nan 0.000 0.462 426 K N 1.550 121.879 120.400 -0.117 0.000 2.032 426 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 426 K C 0.070 176.606 176.600 -0.107 0.000 1.048 426 K CA 1.483 57.708 56.287 -0.104 0.000 0.927 426 K CB 0.286 32.749 32.500 -0.061 0.000 0.712 426 K HN 0.504 nan 8.250 nan 0.000 0.441 427 R N 0.356 120.802 120.500 -0.090 0.000 2.575 427 R HA 0.289 4.629 4.340 -0.000 0.000 0.293 427 R C -2.672 173.581 176.300 -0.079 0.000 0.983 427 R CA -2.101 53.950 56.100 -0.080 0.000 0.887 427 R CB 1.773 32.042 30.300 -0.051 0.000 1.184 427 R HN -0.030 nan 8.270 nan 0.000 0.445 428 P HA -0.073 nan 4.420 nan 0.000 0.255 428 P C -0.276 177.000 177.300 -0.040 0.000 1.173 428 P CA 0.382 63.441 63.100 -0.069 0.000 0.780 428 P CB 0.300 31.963 31.700 -0.062 0.000 0.758 429 I N 2.162 122.714 120.570 -0.030 0.000 2.836 429 I HA -0.006 4.164 4.170 -0.000 0.000 0.285 429 I C 0.939 177.053 176.117 -0.004 0.000 1.174 429 I CA -0.224 61.069 61.300 -0.012 0.000 1.405 429 I CB 0.590 38.589 38.000 -0.002 0.000 1.385 429 I HN 0.318 nan 8.210 nan 0.000 0.594 430 E N 6.522 126.724 120.200 0.004 0.000 2.166 430 E HA 0.092 4.442 4.350 -0.000 0.000 0.279 430 E C -0.325 176.288 176.600 0.021 0.000 1.095 430 E CA -0.609 55.797 56.400 0.010 0.000 0.888 430 E CB 0.535 30.244 29.700 0.015 0.000 1.041 430 E HN 0.401 nan 8.360 nan 0.000 0.414 431 L N 2.880 124.111 121.223 0.013 0.000 2.473 431 L HA -0.012 4.328 4.340 -0.000 0.000 0.280 431 L C 0.494 177.395 176.870 0.051 0.000 1.266 431 L CA 1.203 56.054 54.840 0.018 0.000 0.824 431 L CB 0.721 42.773 42.059 -0.012 0.000 1.091 431 L HN 0.805 nan 8.230 nan 0.000 0.534 432 S N -0.101 115.649 115.700 0.083 0.000 2.663 432 S HA 0.155 4.624 4.470 -0.000 0.000 0.264 432 S C 0.215 174.871 174.600 0.093 0.000 1.112 432 S CA -0.157 58.101 58.200 0.098 0.000 0.823 432 S CB 0.227 63.498 63.200 0.119 0.000 1.111 432 S HN 0.580 nan 8.310 nan 0.000 0.476 433 D N 0.058 120.459 120.400 0.001 0.000 2.097 433 D HA 0.047 4.687 4.640 -0.000 0.000 0.195 433 D C 1.099 177.214 176.300 -0.308 0.000 0.989 433 D CA 2.031 55.905 54.000 -0.209 0.000 0.827 433 D CB -0.256 40.285 40.800 -0.433 0.000 0.966 433 D HN 0.562 nan 8.370 nan 0.000 0.456 434 Y N -0.482 119.826 120.300 0.015 0.000 2.544 434 Y HA 0.288 4.838 4.550 -0.000 0.000 0.286 434 Y C 0.522 176.436 175.900 0.022 0.000 1.141 434 Y CA 0.229 58.325 58.100 -0.008 0.000 1.299 434 Y CB 0.391 38.834 38.460 -0.028 0.000 1.030 434 Y HN -0.099 nan 8.280 nan 0.000 0.543 435 I N 0.154 120.826 120.570 0.170 0.000 2.493 435 I HA 0.225 4.395 4.170 -0.000 0.000 0.279 435 I C -1.096 175.141 176.117 0.200 0.000 1.045 435 I CA -0.392 61.004 61.300 0.159 0.000 1.106 435 I CB 1.080 39.151 38.000 0.118 0.000 1.216 435 I HN 0.022 nan 8.210 nan 0.000 0.459 436 H N 7.278 126.436 119.070 0.147 0.000 2.851 436 H HA 0.554 5.110 4.556 -0.000 0.000 0.372 436 H C -2.770 172.727 175.328 0.283 0.000 1.158 436 H CA -1.488 54.671 56.048 0.184 0.000 1.159 436 H CB 3.020 32.896 29.762 0.190 0.000 1.757 436 H HN 0.182 nan 8.280 nan 0.000 0.546 437 P HA 0.133 nan 4.420 nan 0.000 0.278 437 P C -0.897 176.379 177.300 -0.040 0.000 1.258 437 P CA -0.407 62.745 63.100 0.086 0.000 0.811 437 P CB 1.879 33.548 31.700 -0.052 0.000 1.063 438 V N 0.936 120.623 119.914 -0.378 0.000 2.975 438 V HA 0.419 4.539 4.120 -0.000 0.000 0.318 438 V C -0.409 175.430 176.094 -0.425 0.000 1.077 438 V CA -0.524 61.234 62.300 -0.904 0.000 1.000 438 V CB 1.522 32.526 31.823 -1.366 0.000 1.066 438 V HN 0.709 nan 8.190 nan 0.000 0.452 439 C N 4.791 123.843 119.300 -0.413 0.000 2.365 439 C HA 0.664 5.124 4.460 -0.000 0.000 0.349 439 C C -0.287 174.710 174.990 0.011 0.000 1.191 439 C CA -1.011 57.849 59.018 -0.264 0.000 2.114 439 C CB 0.611 27.973 27.740 -0.631 0.000 2.367 439 C HN 0.669 nan 8.230 nan 0.000 0.530 440 L N 4.677 125.981 121.223 0.135 0.000 2.292 440 L HA 0.470 4.810 4.340 -0.000 0.000 0.284 440 L C -1.668 175.451 176.870 0.414 0.000 1.065 440 L CA -1.242 53.743 54.840 0.243 0.000 0.806 440 L CB 0.489 42.645 42.059 0.162 0.000 1.175 440 L HN 0.513 nan 8.230 nan 0.000 0.431 441 P HA 0.135 nan 4.420 nan 0.000 0.272 441 P C -1.384 176.003 177.300 0.146 0.000 1.230 441 P CA -0.415 62.737 63.100 0.086 0.000 0.788 441 P CB 0.689 32.344 31.700 -0.075 0.000 0.949 442 D N -0.399 119.965 120.400 -0.059 0.000 2.342 442 D HA 0.187 4.827 4.640 -0.000 0.000 0.243 442 D C 1.300 177.506 176.300 -0.157 0.000 1.019 442 D CA -0.959 53.059 54.000 0.030 0.000 0.864 442 D CB 1.100 41.906 40.800 0.011 0.000 1.315 442 D HN 0.092 nan 8.370 nan 0.000 0.468 443 K N 1.736 122.123 120.400 -0.021 0.000 2.207 443 K HA -0.377 3.943 4.320 -0.000 0.000 0.208 443 K C 1.453 177.913 176.600 -0.233 0.000 1.046 443 K CA 1.774 57.959 56.287 -0.170 0.000 0.929 443 K CB -0.599 31.974 32.500 0.121 0.000 0.720 443 K HN 0.593 nan 8.250 nan 0.000 0.463 444 Q N 1.546 121.236 119.800 -0.183 0.000 1.984 444 Q HA -0.072 4.268 4.340 -0.000 0.000 0.196 444 Q C 2.156 177.996 176.000 -0.267 0.000 0.975 444 Q CA 2.898 58.581 55.803 -0.200 0.000 0.827 444 Q CB -0.727 27.902 28.738 -0.182 0.000 0.894 444 Q HN 0.557 nan 8.270 nan 0.000 0.438 445 T N -1.373 112.989 114.554 -0.320 0.000 2.803 445 T HA -0.086 4.264 4.350 -0.000 0.000 0.269 445 T C 1.804 176.309 174.700 -0.324 0.000 1.052 445 T CA 1.407 63.303 62.100 -0.341 0.000 1.136 445 T CB -0.722 67.857 68.868 -0.480 0.000 0.864 445 T HN 0.355 nan 8.240 nan 0.000 0.467 446 A N 2.439 125.013 122.820 -0.410 0.000 1.841 446 A HA 0.223 4.543 4.320 -0.000 0.000 0.216 446 A C 2.947 180.349 177.584 -0.303 0.000 1.199 446 A CA 2.362 54.114 52.037 -0.476 0.000 0.621 446 A CB -1.650 16.755 19.000 -0.991 0.000 0.835 446 A HN 0.841 nan 8.150 nan 0.000 0.445 447 A N -0.247 122.417 122.820 -0.260 0.000 1.948 447 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 447 A C 2.086 179.723 177.584 0.088 0.000 1.177 447 A CA 2.199 54.188 52.037 -0.079 0.000 0.636 447 A CB -0.527 18.429 19.000 -0.073 0.000 0.815 447 A HN 0.633 nan 8.150 nan 0.000 0.449 448 K N -0.795 119.589 120.400 -0.026 0.000 2.001 448 K HA 0.005 4.325 4.320 -0.000 0.000 0.208 448 K C 1.732 178.164 176.600 -0.281 0.000 1.048 448 K CA 1.509 57.773 56.287 -0.038 0.000 0.932 448 K CB -0.309 32.189 32.500 -0.003 0.000 0.715 448 K HN 0.425 nan 8.250 nan 0.000 0.437 449 L N 0.644 121.762 121.223 -0.174 0.000 2.307 449 L HA 0.020 4.359 4.340 -0.000 0.000 0.211 449 L C 0.908 177.785 176.870 0.011 0.000 1.099 449 L CA 0.299 55.084 54.840 -0.092 0.000 0.816 449 L CB -0.053 41.958 42.059 -0.080 0.000 0.952 449 L HN 0.051 nan 8.230 nan 0.000 0.455 450 L N 1.294 122.493 121.223 -0.040 0.000 2.544 450 L HA 0.024 4.364 4.340 -0.000 0.000 0.240 450 L C -0.579 176.385 176.870 0.156 0.000 1.421 450 L CA -0.109 54.717 54.840 -0.024 0.000 1.206 450 L CB -1.246 40.734 42.059 -0.131 0.000 1.463 450 L HN 0.155 nan 8.230 nan 0.000 0.437 451 H N 0.547 119.425 119.070 -0.320 0.000 2.469 451 H HA 0.479 5.035 4.556 -0.000 0.000 0.342 451 H C 0.188 175.082 175.328 -0.724 0.000 1.115 451 H CA -1.622 54.024 56.048 -0.670 0.000 1.204 451 H CB 1.409 30.505 29.762 -1.110 0.000 1.492 451 H HN 0.276 nan 8.280 nan 0.000 0.499 452 A N 1.845 124.468 122.820 -0.327 0.000 2.526 452 A HA 0.441 4.761 4.320 -0.000 0.000 0.267 452 A C 1.417 178.835 177.584 -0.277 0.000 1.095 452 A CA 1.037 52.932 52.037 -0.236 0.000 0.775 452 A CB -0.889 18.014 19.000 -0.162 0.000 1.036 452 A HN 1.054 nan 8.150 nan 0.000 0.510 453 G N 2.013 110.703 108.800 -0.184 0.000 2.617 453 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.197 453 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.197 453 G C 0.013 174.984 174.900 0.119 0.000 1.017 453 G CA -0.279 44.782 45.100 -0.065 0.000 0.713 453 G HN 0.527 nan 8.290 nan 0.000 0.481 454 F N 2.481 122.435 119.950 0.007 0.000 2.444 454 F HA 0.627 5.154 4.527 -0.000 0.000 0.331 454 F C 1.170 176.974 175.800 0.007 0.000 1.167 454 F CA -0.652 57.341 58.000 -0.011 0.000 1.262 454 F CB 0.566 39.541 39.000 -0.041 0.000 1.196 454 F HN 0.019 nan 8.300 nan 0.000 0.583 455 K N 0.365 120.889 120.400 0.206 0.000 2.245 455 K HA 0.847 5.167 4.320 -0.000 0.000 0.234 455 K C -0.050 176.605 176.600 0.092 0.000 1.021 455 K CA -1.044 55.314 56.287 0.118 0.000 0.898 455 K CB 1.987 34.517 32.500 0.049 0.000 1.163 455 K HN 0.785 nan 8.250 nan 0.000 0.459 456 G N 0.150 108.924 108.800 -0.043 0.000 2.660 456 G HA2 0.440 4.399 3.960 -0.000 0.000 0.290 456 G HA3 0.440 4.399 3.960 -0.000 0.000 0.290 456 G C -1.352 173.242 174.900 -0.509 0.000 1.432 456 G CA -0.736 44.163 45.100 -0.336 0.000 0.807 456 G HN 0.344 nan 8.290 nan 0.000 0.485 457 R N -1.389 118.803 120.500 -0.514 0.000 2.856 457 R HA 0.791 5.131 4.340 -0.000 0.000 0.258 457 R C -1.377 174.650 176.300 -0.454 0.000 1.066 457 R CA -0.931 54.948 56.100 -0.368 0.000 1.045 457 R CB 2.363 32.538 30.300 -0.209 0.000 1.178 457 R HN 0.533 nan 8.270 nan 0.000 0.499 458 V N 0.840 120.610 119.914 -0.241 0.000 2.711 458 V HA 0.393 4.513 4.120 -0.000 0.000 0.304 458 V C -1.045 174.979 176.094 -0.117 0.000 1.097 458 V CA -0.326 61.900 62.300 -0.125 0.000 0.906 458 V CB 2.074 33.906 31.823 0.015 0.000 1.015 458 V HN 0.950 nan 8.190 nan 0.000 0.427 459 T N 2.900 117.367 114.554 -0.145 0.000 2.823 459 T HA 0.938 5.288 4.350 -0.000 0.000 0.279 459 T C -0.009 174.507 174.700 -0.306 0.000 0.998 459 T CA -0.191 61.755 62.100 -0.258 0.000 0.994 459 T CB 1.483 70.140 68.868 -0.352 0.000 0.960 459 T HN 1.695 nan 8.240 nan 0.000 0.448 460 G N 1.114 109.679 108.800 -0.393 0.000 2.691 460 G HA2 0.417 4.377 3.960 -0.000 0.000 0.298 460 G HA3 0.417 4.377 3.960 -0.000 0.000 0.298 460 G C -0.353 174.347 174.900 -0.334 0.000 1.471 460 G CA -0.898 43.972 45.100 -0.384 0.000 0.912 460 G HN 0.684 nan 8.290 nan 0.000 0.553 461 W N 1.724 123.016 121.300 -0.013 0.000 3.180 461 W HA 0.240 4.900 4.660 -0.000 0.000 0.254 461 W C 1.275 177.796 176.519 0.004 0.000 1.318 461 W CA 0.025 57.358 57.345 -0.021 0.000 1.608 461 W CB 0.269 29.713 29.460 -0.027 0.000 1.124 461 W HN 0.738 nan 8.180 nan 0.000 0.694 462 G N 1.655 110.555 108.800 0.167 0.000 2.594 462 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.243 462 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.243 462 G C 0.195 175.160 174.900 0.109 0.000 1.229 462 G CA -0.529 44.654 45.100 0.140 0.000 0.843 462 G HN -0.049 nan 8.290 nan 0.000 0.578 463 N N 0.249 119.017 118.700 0.113 0.000 2.138 463 N HA -0.063 4.677 4.740 -0.000 0.000 0.271 463 N C 1.554 177.126 175.510 0.103 0.000 1.272 463 N CA 0.257 53.374 53.050 0.111 0.000 0.819 463 N CB 0.682 39.267 38.487 0.163 0.000 1.052 463 N HN 0.603 nan 8.380 nan 0.000 0.479 464 R N 2.195 122.749 120.500 0.090 0.000 2.089 464 R HA 0.024 4.364 4.340 -0.000 0.000 0.222 464 R C 0.707 177.061 176.300 0.089 0.000 1.151 464 R CA 0.950 57.094 56.100 0.074 0.000 0.908 464 R CB -0.085 30.252 30.300 0.061 0.000 0.813 464 R HN 0.511 nan 8.270 nan 0.000 0.440 465 R N 0.379 120.945 120.500 0.110 0.000 2.697 465 R HA 0.014 4.353 4.340 -0.000 0.000 0.262 465 R C 1.534 177.919 176.300 0.142 0.000 1.255 465 R CA -0.039 56.126 56.100 0.109 0.000 1.136 465 R CB 0.210 30.576 30.300 0.109 0.000 1.169 465 R HN 0.322 nan 8.270 nan 0.000 0.594 466 E N -0.211 120.052 120.200 0.105 0.000 2.276 466 E HA -0.032 4.317 4.350 -0.000 0.000 0.193 466 E C -0.090 176.544 176.600 0.057 0.000 0.983 466 E CA 0.806 57.263 56.400 0.094 0.000 0.861 466 E CB 0.489 30.210 29.700 0.036 0.000 0.817 466 E HN 0.653 nan 8.360 nan 0.000 0.485 467 T N -2.661 111.901 114.554 0.013 0.000 2.693 467 T HA 0.603 4.953 4.350 -0.000 0.000 0.278 467 T C -1.041 173.748 174.700 0.147 0.000 0.994 467 T CA -0.840 61.111 62.100 -0.248 0.000 1.033 467 T CB 0.974 69.636 68.868 -0.342 0.000 1.342 467 T HN 0.300 nan 8.240 nan 0.000 0.538 468 W N -1.890 119.422 121.300 0.019 0.000 2.988 468 W HA 0.603 5.263 4.660 -0.000 0.000 0.355 468 W C 0.958 177.485 176.519 0.014 0.000 1.233 468 W CA -0.377 56.978 57.345 0.016 0.000 1.176 468 W CB 0.568 30.038 29.460 0.016 0.000 1.477 468 W HN 0.870 nan 8.180 nan 0.000 0.582 469 T N -2.696 111.993 114.554 0.224 0.000 2.953 469 T HA 0.229 4.579 4.350 -0.000 0.000 0.247 469 T C 0.426 175.238 174.700 0.187 0.000 1.029 469 T CA 1.601 63.766 62.100 0.108 0.000 1.144 469 T CB -0.149 68.772 68.868 0.090 0.000 0.870 469 T HN 0.792 nan 8.240 nan 0.000 0.446 470 T N 0.247 114.988 114.554 0.312 0.000 2.956 470 T HA 0.496 4.845 4.350 -0.000 0.000 0.312 470 T C -0.971 173.902 174.700 0.287 0.000 1.151 470 T CA 0.334 62.623 62.100 0.316 0.000 1.024 470 T CB 1.198 70.154 68.868 0.148 0.000 1.140 470 T HN 0.745 nan 8.240 nan 0.000 0.473 471 S N 2.198 117.999 115.700 0.169 0.000 3.177 471 S HA -0.150 4.320 4.470 -0.000 0.000 0.853 471 S C 0.805 175.008 174.600 -0.662 0.000 1.035 471 S CA 0.420 58.503 58.200 -0.194 0.000 1.238 471 S CB -0.599 62.542 63.200 -0.099 0.000 0.919 471 S HN 1.717 nan 8.310 nan 0.000 0.291 472 V N 5.791 125.000 119.914 -1.174 0.000 3.444 472 V HA 0.213 4.332 4.120 -0.000 0.000 0.271 472 V C 2.150 177.900 176.094 -0.574 0.000 1.188 472 V CA 2.368 63.796 62.300 -1.454 0.000 1.168 472 V CB -0.937 29.831 31.823 -1.758 0.000 0.810 472 V HN 1.234 nan 8.190 nan 0.000 0.500 473 A N 1.432 124.033 122.820 -0.365 0.000 1.883 473 A HA -0.225 4.094 4.320 -0.000 0.000 0.217 473 A C 1.857 179.368 177.584 -0.123 0.000 1.186 473 A CA 1.682 53.605 52.037 -0.189 0.000 0.624 473 A CB -0.542 18.382 19.000 -0.128 0.000 0.822 473 A HN 0.886 nan 8.150 nan 0.000 0.444 474 E N -0.468 119.675 120.200 -0.095 0.000 2.385 474 E HA 0.185 4.535 4.350 -0.000 0.000 0.201 474 E C 0.248 176.871 176.600 0.038 0.000 1.250 474 E CA 0.622 57.020 56.400 -0.004 0.000 1.104 474 E CB -0.091 29.640 29.700 0.052 0.000 1.174 474 E HN 0.237 nan 8.360 nan 0.000 0.461 475 V N 0.374 120.288 119.914 0.001 0.000 4.095 475 V HA 0.008 4.128 4.120 -0.000 0.000 0.341 475 V C -0.964 175.146 176.094 0.026 0.000 1.692 475 V CA -0.177 62.157 62.300 0.056 0.000 1.448 475 V CB 0.588 32.506 31.823 0.157 0.000 1.023 475 V HN 0.268 nan 8.190 nan 0.000 0.431 476 Q N 2.515 122.308 119.800 -0.011 0.000 2.368 476 Q HA 0.426 4.766 4.340 -0.000 0.000 0.256 476 Q C -2.506 173.511 176.000 0.029 0.000 0.980 476 Q CA -1.738 54.070 55.803 0.008 0.000 0.887 476 Q CB 1.670 30.395 28.738 -0.021 0.000 1.221 476 Q HN 0.277 nan 8.270 nan 0.000 0.458 477 P HA -0.132 nan 4.420 nan 0.000 0.266 477 P C -0.063 177.271 177.300 0.056 0.000 1.180 477 P CA 0.508 63.638 63.100 0.049 0.000 0.765 477 P CB 0.746 32.480 31.700 0.056 0.000 0.806 478 S N 0.354 116.073 115.700 0.031 0.000 2.395 478 S HA 0.044 4.514 4.470 -0.000 0.000 0.225 478 S C 0.996 175.611 174.600 0.025 0.000 1.027 478 S CA 0.853 59.066 58.200 0.022 0.000 0.965 478 S CB -0.434 62.772 63.200 0.011 0.000 0.812 478 S HN 0.512 nan 8.310 nan 0.000 0.482 479 V N -1.334 118.581 119.914 0.001 0.000 3.158 479 V HA 0.689 4.809 4.120 -0.000 0.000 0.311 479 V C -0.389 175.668 176.094 -0.061 0.000 1.181 479 V CA -1.726 60.522 62.300 -0.087 0.000 1.054 479 V CB 1.015 32.647 31.823 -0.318 0.000 1.085 479 V HN 0.162 nan 8.190 nan 0.000 0.446 480 L N 1.938 123.054 121.223 -0.178 0.000 2.578 480 L HA 0.266 4.606 4.340 -0.000 0.000 0.279 480 L C 0.114 176.798 176.870 -0.311 0.000 1.227 480 L CA 1.213 55.807 54.840 -0.411 0.000 0.900 480 L CB -0.351 41.454 42.059 -0.424 0.000 1.144 480 L HN 0.869 nan 8.230 nan 0.000 0.496 481 Q N 3.545 123.151 119.800 -0.322 0.000 2.348 481 Q HA 0.688 5.028 4.340 -0.000 0.000 0.271 481 Q C -1.478 174.402 176.000 -0.200 0.000 1.067 481 Q CA -0.855 54.832 55.803 -0.194 0.000 0.839 481 Q CB 2.859 31.529 28.738 -0.113 0.000 1.354 481 Q HN 0.611 nan 8.270 nan 0.000 0.447 482 V N 1.653 121.484 119.914 -0.137 0.000 2.789 482 V HA 0.808 4.928 4.120 -0.000 0.000 0.311 482 V C -1.629 174.422 176.094 -0.072 0.000 1.073 482 V CA -0.532 61.691 62.300 -0.128 0.000 0.921 482 V CB 2.131 33.864 31.823 -0.149 0.000 1.009 482 V HN 0.567 nan 8.190 nan 0.000 0.426 483 V N 5.756 125.633 119.914 -0.062 0.000 3.012 483 V HA 0.642 4.762 4.120 -0.000 0.000 0.307 483 V C -1.323 174.755 176.094 -0.027 0.000 1.166 483 V CA -0.666 61.627 62.300 -0.011 0.000 0.974 483 V CB 2.632 34.473 31.823 0.030 0.000 1.040 483 V HN 0.983 nan 8.190 nan 0.000 0.428 484 N N 5.406 124.119 118.700 0.021 0.000 2.417 484 N HA 0.529 5.269 4.740 -0.000 0.000 0.274 484 N C -1.532 174.016 175.510 0.062 0.000 0.987 484 N CA -0.444 52.605 53.050 -0.002 0.000 0.912 484 N CB 1.783 40.293 38.487 0.040 0.000 1.177 484 N HN 0.438 nan 8.380 nan 0.000 0.490 485 L N 3.716 124.947 121.223 0.013 0.000 2.333 485 L HA 0.644 4.984 4.340 -0.000 0.000 0.269 485 L C -2.252 174.616 176.870 -0.003 0.000 1.010 485 L CA -1.874 52.981 54.840 0.024 0.000 0.818 485 L CB 2.096 44.266 42.059 0.184 0.000 1.306 485 L HN 0.271 nan 8.230 nan 0.000 0.430 486 P HA 0.322 nan 4.420 nan 0.000 0.296 486 P C -0.604 176.708 177.300 0.021 0.000 1.301 486 P CA -0.708 62.337 63.100 -0.092 0.000 0.862 486 P CB 1.639 33.175 31.700 -0.275 0.000 1.046 487 L N 2.491 123.765 121.223 0.085 0.000 2.506 487 L HA 0.172 4.512 4.340 -0.000 0.000 0.281 487 L C 1.001 177.859 176.870 -0.020 0.000 1.228 487 L CA 0.102 54.970 54.840 0.047 0.000 0.850 487 L CB 0.233 42.291 42.059 -0.002 0.000 1.110 487 L HN 0.266 nan 8.230 nan 0.000 0.496 488 V N -0.589 119.295 119.914 -0.050 0.000 2.823 488 V HA 0.442 4.562 4.120 -0.000 0.000 0.312 488 V C -0.447 175.562 176.094 -0.142 0.000 1.072 488 V CA -1.133 61.102 62.300 -0.108 0.000 0.937 488 V CB 1.892 33.604 31.823 -0.184 0.000 1.013 488 V HN 0.699 nan 8.190 nan 0.000 0.430 489 E N 3.465 123.584 120.200 -0.135 0.000 2.585 489 E HA 0.069 4.419 4.350 -0.000 0.000 0.252 489 E C 1.183 177.714 176.600 -0.115 0.000 0.981 489 E CA 0.376 56.708 56.400 -0.113 0.000 0.943 489 E CB 0.256 29.898 29.700 -0.097 0.000 0.923 489 E HN 0.678 nan 8.360 nan 0.000 0.486 490 R N 5.375 125.834 120.500 -0.067 0.000 2.134 490 R HA -0.190 4.149 4.340 -0.000 0.000 0.248 490 R C -0.963 175.318 176.300 -0.031 0.000 1.143 490 R CA 2.013 58.097 56.100 -0.027 0.000 0.957 490 R CB -1.277 29.038 30.300 0.025 0.000 0.867 490 R HN 0.414 nan 8.270 nan 0.000 0.441 491 P HA -0.185 nan 4.420 nan 0.000 0.216 491 P C 1.606 178.877 177.300 -0.047 0.000 1.154 491 P CA 1.430 64.513 63.100 -0.027 0.000 0.865 491 P CB -0.172 31.510 31.700 -0.030 0.000 0.789 492 V N -0.953 118.899 119.914 -0.103 0.000 2.307 492 V HA -0.287 3.833 4.120 -0.000 0.000 0.245 492 V C 2.129 178.104 176.094 -0.199 0.000 1.045 492 V CA 2.145 64.349 62.300 -0.160 0.000 1.024 492 V CB -1.260 30.413 31.823 -0.249 0.000 0.651 492 V HN 0.191 nan 8.190 nan 0.000 0.449 493 c N 0.164 118.628 118.600 -0.228 0.000 2.367 493 c HA -0.234 4.336 4.570 -0.000 0.000 0.276 493 c C 2.678 176.864 174.090 0.161 0.000 1.195 493 c CA 1.922 58.197 56.329 -0.089 0.000 1.756 493 c CB -1.308 41.174 42.510 -0.047 0.000 2.046 493 c HN 0.611 nan 8.230 nan 0.000 0.453 494 K N 0.593 121.066 120.400 0.121 0.000 2.034 494 K HA -0.255 4.065 4.320 -0.000 0.000 0.214 494 K C 2.210 178.863 176.600 0.089 0.000 1.051 494 K CA 1.938 58.292 56.287 0.112 0.000 0.931 494 K CB -0.495 32.044 32.500 0.065 0.000 0.715 494 K HN 0.530 nan 8.250 nan 0.000 0.446 495 A N 0.751 123.603 122.820 0.054 0.000 1.986 495 A HA -0.234 4.085 4.320 -0.000 0.000 0.220 495 A C 2.147 179.785 177.584 0.090 0.000 1.171 495 A CA 2.241 54.310 52.037 0.054 0.000 0.640 495 A CB -0.678 18.341 19.000 0.031 0.000 0.811 495 A HN 0.381 nan 8.150 nan 0.000 0.451 496 S N -1.920 113.855 115.700 0.124 0.000 2.382 496 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 496 S C 1.007 175.713 174.600 0.176 0.000 1.027 496 S CA 1.904 60.226 58.200 0.203 0.000 0.991 496 S CB -0.259 63.130 63.200 0.315 0.000 0.823 496 S HN 0.813 nan 8.310 nan 0.000 0.469 497 T N -1.337 113.305 114.554 0.147 0.000 2.853 497 T HA 0.440 4.790 4.350 -0.000 0.000 0.311 497 T C 0.159 174.895 174.700 0.060 0.000 1.307 497 T CA -0.707 61.461 62.100 0.113 0.000 1.019 497 T CB 1.604 70.570 68.868 0.165 0.000 1.264 497 T HN 0.165 nan 8.240 nan 0.000 0.497 498 R N 1.717 122.235 120.500 0.030 0.000 2.148 498 R HA 0.257 4.597 4.340 -0.000 0.000 0.223 498 R C 0.554 176.821 176.300 -0.054 0.000 1.088 498 R CA 0.642 56.737 56.100 -0.008 0.000 0.985 498 R CB -0.378 29.914 30.300 -0.013 0.000 0.880 498 R HN 0.691 nan 8.270 nan 0.000 0.451 499 I N 3.113 123.633 120.570 -0.082 0.000 2.769 499 I HA -0.092 4.078 4.170 -0.000 0.000 0.285 499 I C 0.575 176.563 176.117 -0.216 0.000 1.173 499 I CA 0.344 61.505 61.300 -0.231 0.000 1.389 499 I CB 0.163 37.919 38.000 -0.407 0.000 1.404 499 I HN 0.183 nan 8.210 nan 0.000 0.544 500 R N 8.252 128.635 120.500 -0.196 0.000 2.504 500 R HA 0.083 4.423 4.340 -0.000 0.000 0.291 500 R C -0.383 175.841 176.300 -0.128 0.000 0.974 500 R CA -0.082 55.941 56.100 -0.129 0.000 1.077 500 R CB 0.176 30.404 30.300 -0.121 0.000 0.926 500 R HN 0.706 nan 8.270 nan 0.000 0.407 501 I N 1.087 121.649 120.570 -0.014 0.000 2.437 501 I HA 0.434 4.604 4.170 -0.000 0.000 0.298 501 I C -0.436 175.740 176.117 0.098 0.000 0.984 501 I CA -0.695 60.661 61.300 0.094 0.000 1.214 501 I CB 2.146 40.282 38.000 0.228 0.000 1.365 501 I HN 0.388 nan 8.210 nan 0.000 0.469 502 T N 2.606 117.239 114.554 0.132 0.000 2.948 502 T HA 0.140 4.490 4.350 -0.000 0.000 0.285 502 T C 0.642 175.419 174.700 0.128 0.000 1.019 502 T CA 0.094 62.249 62.100 0.092 0.000 1.013 502 T CB 1.602 70.505 68.868 0.058 0.000 1.117 502 T HN 0.870 nan 8.240 nan 0.000 0.533 503 D N 1.322 121.768 120.400 0.076 0.000 2.133 503 D HA -0.186 4.454 4.640 -0.000 0.000 0.192 503 D C 0.394 176.755 176.300 0.100 0.000 1.001 503 D CA 1.455 55.495 54.000 0.067 0.000 0.844 503 D CB -0.225 40.583 40.800 0.012 0.000 0.944 503 D HN 0.545 nan 8.370 nan 0.000 0.447 504 N N 0.292 119.049 118.700 0.095 0.000 3.229 504 N HA 0.292 5.032 4.740 -0.000 0.000 0.275 504 N C -0.752 174.936 175.510 0.297 0.000 1.225 504 N CA -0.041 53.104 53.050 0.159 0.000 1.119 504 N CB 0.640 39.161 38.487 0.057 0.000 1.392 504 N HN 0.246 nan 8.380 nan 0.000 0.520 505 M N 1.501 121.344 119.600 0.404 0.000 2.490 505 M HA 0.469 4.949 4.480 -0.000 0.000 0.286 505 M C -2.159 174.414 176.300 0.456 0.000 1.185 505 M CA -0.911 54.647 55.300 0.430 0.000 0.912 505 M CB 2.164 35.043 32.600 0.464 0.000 1.744 505 M HN 0.347 nan 8.290 nan 0.000 0.494 506 F N 1.936 121.952 119.950 0.111 0.000 2.623 506 F HA 0.706 5.233 4.527 -0.000 0.000 0.323 506 F C -1.086 174.507 175.800 -0.344 0.000 1.158 506 F CA -1.256 56.684 58.000 -0.101 0.000 1.030 506 F CB 0.310 39.220 39.000 -0.149 0.000 1.280 506 F HN 0.724 nan 8.300 nan 0.000 0.474 507 c N 2.796 121.061 118.600 -0.558 0.000 2.366 507 c HA 1.004 5.574 4.570 -0.000 0.000 0.345 507 c C -0.031 173.892 174.090 -0.278 0.000 1.209 507 c CA 0.151 55.981 56.329 -0.832 0.000 2.050 507 c CB 0.344 41.921 42.510 -1.555 0.000 2.359 507 c HN 1.496 nan 8.230 nan 0.000 0.527 508 A N 2.723 125.492 122.820 -0.085 0.000 2.398 508 A HA 1.028 5.348 4.320 -0.000 0.000 0.301 508 A C -0.082 177.625 177.584 0.206 0.000 1.041 508 A CA 0.410 52.521 52.037 0.124 0.000 0.711 508 A CB 1.131 20.232 19.000 0.169 0.000 1.240 508 A HN 2.652 nan 8.150 nan 0.000 0.420 509 G N 0.167 109.077 108.800 0.183 0.000 2.316 509 G HA2 0.482 4.442 3.960 -0.000 0.000 0.296 509 G HA3 0.482 4.442 3.960 -0.000 0.000 0.296 509 G C -1.754 173.189 174.900 0.073 0.000 1.399 509 G CA -0.714 44.462 45.100 0.126 0.000 0.833 509 G HN 0.601 nan 8.290 nan 0.000 0.565 510 Y N 0.479 120.782 120.300 0.005 0.000 2.307 510 Y HA 0.622 5.172 4.550 -0.000 0.000 0.324 510 Y C 1.053 176.924 175.900 -0.049 0.000 1.238 510 Y CA -0.265 57.849 58.100 0.023 0.000 1.280 510 Y CB 1.246 39.710 38.460 0.007 0.000 1.248 510 Y HN 0.399 nan 8.280 nan 0.000 0.508 511 K N 2.412 122.939 120.400 0.212 0.000 2.107 511 K HA 0.231 4.551 4.320 -0.000 0.000 0.251 511 K C -1.698 174.951 176.600 0.081 0.000 1.012 511 K CA -1.432 54.951 56.287 0.161 0.000 0.920 511 K CB 0.040 32.666 32.500 0.210 0.000 1.033 511 K HN 0.266 nan 8.250 nan 0.000 0.478 512 P HA -0.188 nan 4.420 nan 0.000 0.217 512 P C 0.751 178.072 177.300 0.034 0.000 1.148 512 P CA 1.341 64.459 63.100 0.030 0.000 0.834 512 P CB 0.228 31.953 31.700 0.041 0.000 0.783 513 G N -0.209 108.623 108.800 0.053 0.000 2.439 513 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.212 513 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.212 513 G C 1.270 176.198 174.900 0.046 0.000 1.199 513 G CA 0.278 45.404 45.100 0.045 0.000 0.807 513 G HN 0.201 nan 8.290 nan 0.000 0.537 514 E N 0.079 120.326 120.200 0.077 0.000 2.368 514 E HA -0.261 4.089 4.350 -0.000 0.000 0.222 514 E C 1.842 178.466 176.600 0.040 0.000 1.099 514 E CA 0.839 57.298 56.400 0.099 0.000 0.885 514 E CB -0.424 29.401 29.700 0.209 0.000 0.754 514 E HN 0.634 nan 8.360 nan 0.000 0.466 515 G N 0.932 109.725 108.800 -0.012 0.000 2.147 515 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.244 515 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.244 515 G C -0.200 174.591 174.900 -0.183 0.000 1.005 515 G CA 0.565 45.622 45.100 -0.072 0.000 0.713 515 G HN 0.180 nan 8.290 nan 0.000 0.515 516 K N 0.486 120.663 120.400 -0.371 0.000 2.578 516 K HA 0.368 4.688 4.320 -0.000 0.000 0.250 516 K C 0.560 176.696 176.600 -0.774 0.000 0.955 516 K CA -0.905 54.957 56.287 -0.710 0.000 0.825 516 K CB 1.854 33.607 32.500 -1.245 0.000 1.151 516 K HN 0.297 nan 8.250 nan 0.000 0.432 517 R N 0.600 120.875 120.500 -0.375 0.000 2.517 517 R HA 0.712 5.052 4.340 -0.000 0.000 0.250 517 R C 0.317 176.561 176.300 -0.092 0.000 1.213 517 R CA -0.929 55.065 56.100 -0.176 0.000 1.146 517 R CB 0.707 30.953 30.300 -0.090 0.000 1.279 517 R HN 0.770 nan 8.270 nan 0.000 0.597 518 G N 0.160 108.976 108.800 0.027 0.000 2.307 518 G HA2 0.260 4.220 3.960 -0.000 0.000 0.348 518 G HA3 0.260 4.220 3.960 -0.000 0.000 0.348 518 G C -1.951 173.023 174.900 0.123 0.000 1.603 518 G CA -0.604 44.548 45.100 0.088 0.000 0.961 518 G HN 0.637 nan 8.290 nan 0.000 0.686 519 D N -0.919 119.544 120.400 0.106 0.000 2.926 519 D HA 0.626 5.266 4.640 -0.000 0.000 0.272 519 D C -0.157 176.211 176.300 0.113 0.000 1.172 519 D CA 0.546 54.618 54.000 0.119 0.000 0.731 519 D CB 1.081 41.929 40.800 0.079 0.000 1.282 519 D HN 1.386 nan 8.370 nan 0.000 0.430 520 A N 1.133 124.039 122.820 0.142 0.000 2.347 520 A HA 0.541 4.861 4.320 -0.000 0.000 0.287 520 A C 0.450 178.094 177.584 0.099 0.000 1.199 520 A CA -0.366 51.753 52.037 0.137 0.000 0.851 520 A CB -0.061 19.063 19.000 0.207 0.000 1.118 520 A HN 0.600 nan 8.150 nan 0.000 0.525 521 c N 2.019 120.680 118.600 0.102 0.000 2.352 521 c HA 0.536 5.106 4.570 -0.000 0.000 0.387 521 c C 0.737 174.910 174.090 0.137 0.000 1.294 521 c CA -0.550 55.845 56.329 0.110 0.000 2.137 521 c CB 0.444 43.021 42.510 0.111 0.000 2.146 521 c HN 0.933 nan 8.230 nan 0.000 0.559 522 E N 0.049 120.346 120.200 0.161 0.000 2.480 522 E HA 0.387 4.737 4.350 -0.000 0.000 0.258 522 E C 0.878 177.590 176.600 0.186 0.000 0.984 522 E CA 1.795 58.310 56.400 0.193 0.000 0.930 522 E CB 0.247 30.079 29.700 0.219 0.000 0.936 522 E HN 1.059 nan 8.360 nan 0.000 0.466 523 G N 3.534 112.454 108.800 0.200 0.000 2.201 523 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.212 523 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.212 523 G C 0.624 175.629 174.900 0.175 0.000 0.994 523 G CA 0.095 45.303 45.100 0.180 0.000 0.644 523 G HN 0.583 nan 8.290 nan 0.000 0.508 524 D N 0.905 121.404 120.400 0.166 0.000 2.346 524 D HA 0.176 4.816 4.640 -0.000 0.000 0.206 524 D C 1.296 177.691 176.300 0.157 0.000 1.001 524 D CA 0.609 54.695 54.000 0.143 0.000 0.871 524 D CB 0.133 41.007 40.800 0.124 0.000 0.943 524 D HN 0.309 nan 8.370 nan 0.000 0.518 525 S N -0.199 115.611 115.700 0.183 0.000 2.702 525 S HA 0.247 4.717 4.470 -0.000 0.000 0.314 525 S C 1.469 176.129 174.600 0.101 0.000 1.244 525 S CA 0.906 59.209 58.200 0.170 0.000 1.058 525 S CB 0.677 63.981 63.200 0.174 0.000 0.783 525 S HN 0.517 nan 8.310 nan 0.000 0.503 526 G N 2.978 111.849 108.800 0.118 0.000 2.493 526 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.206 526 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.206 526 G C 0.438 175.426 174.900 0.148 0.000 1.109 526 G CA -0.171 44.994 45.100 0.109 0.000 0.689 526 G HN 1.171 nan 8.290 nan 0.000 0.516 527 G N 2.952 111.835 108.800 0.139 0.000 2.391 527 G HA2 0.449 4.408 3.960 -0.000 0.000 0.234 527 G HA3 0.449 4.408 3.960 -0.000 0.000 0.234 527 G C -1.558 173.447 174.900 0.174 0.000 1.284 527 G CA 0.546 45.715 45.100 0.115 0.000 0.873 527 G HN 0.536 nan 8.290 nan 0.000 0.549 528 P HA 0.267 nan 4.420 nan 0.000 0.281 528 P C -1.154 176.282 177.300 0.227 0.000 1.249 528 P CA -0.575 62.670 63.100 0.240 0.000 0.810 528 P CB 1.332 33.197 31.700 0.277 0.000 1.008 529 F N 3.714 123.718 119.950 0.090 0.000 2.361 529 F HA 0.396 4.923 4.527 -0.000 0.000 0.364 529 F C -0.673 175.194 175.800 0.110 0.000 1.117 529 F CA -0.509 57.483 58.000 -0.012 0.000 1.071 529 F CB 0.640 39.507 39.000 -0.220 0.000 1.188 529 F HN 0.116 nan 8.300 nan 0.000 0.464 530 V N 4.672 124.574 119.914 -0.021 0.000 2.735 530 V HA 0.666 4.785 4.120 -0.000 0.000 0.310 530 V C -0.500 175.746 176.094 0.254 0.000 1.061 530 V CA -0.997 61.438 62.300 0.224 0.000 0.913 530 V CB 1.722 33.764 31.823 0.365 0.000 1.005 530 V HN 0.856 nan 8.190 nan 0.000 0.428 531 M N 2.500 122.308 119.600 0.347 0.000 2.821 531 M HA 0.627 5.107 4.480 -0.000 0.000 0.304 531 M C -0.431 175.934 176.300 0.109 0.000 1.233 531 M CA -0.659 54.788 55.300 0.245 0.000 0.851 531 M CB 2.358 35.029 32.600 0.120 0.000 1.723 531 M HN 0.738 nan 8.290 nan 0.000 0.493 532 K N 0.108 120.286 120.400 -0.369 0.000 2.203 532 K HA 0.517 4.837 4.320 -0.000 0.000 0.251 532 K C -1.009 175.360 176.600 -0.386 0.000 0.944 532 K CA -0.424 55.356 56.287 -0.845 0.000 0.829 532 K CB 2.004 33.612 32.500 -1.487 0.000 1.125 532 K HN 0.639 nan 8.250 nan 0.000 0.430 533 S N 2.054 117.595 115.700 -0.265 0.000 2.585 533 S HA 0.337 4.807 4.470 -0.000 0.000 0.277 533 S C -1.799 172.622 174.600 -0.297 0.000 1.241 533 S CA -1.721 56.393 58.200 -0.143 0.000 1.041 533 S CB 0.960 64.237 63.200 0.130 0.000 0.987 533 S HN 0.560 nan 8.310 nan 0.000 0.512 534 P HA 0.156 nan 4.420 nan 0.000 0.255 534 P C -1.009 175.865 177.300 -0.710 0.000 1.248 534 P CA 0.262 62.962 63.100 -0.667 0.000 0.807 534 P CB -0.032 31.148 31.700 -0.867 0.000 1.150 535 Y N -0.471 119.763 120.300 -0.110 0.000 2.570 535 Y HA 0.333 4.883 4.550 -0.000 0.000 0.345 535 Y C 1.473 177.337 175.900 -0.060 0.000 1.014 535 Y CA -1.300 56.755 58.100 -0.075 0.000 1.063 535 Y CB 0.164 38.586 38.460 -0.064 0.000 1.272 535 Y HN -0.173 nan 8.280 nan 0.000 0.477 536 N N 1.640 120.402 118.700 0.103 0.000 2.620 536 N HA -0.383 4.357 4.740 -0.000 0.000 0.247 536 N C -0.379 175.125 175.510 -0.010 0.000 1.183 536 N CA 1.403 54.484 53.050 0.051 0.000 0.768 536 N CB -1.989 36.550 38.487 0.087 0.000 1.158 536 N HN 1.057 nan 8.380 nan 0.000 0.569 537 N N -0.706 117.951 118.700 -0.072 0.000 2.922 537 N HA -0.274 4.466 4.740 -0.000 0.000 0.287 537 N C -0.602 174.787 175.510 -0.202 0.000 1.009 537 N CA 0.773 53.720 53.050 -0.173 0.000 0.867 537 N CB -0.778 37.590 38.487 -0.199 0.000 0.930 537 N HN 0.586 nan 8.380 nan 0.000 0.604 538 R N -0.271 120.126 120.500 -0.171 0.000 2.782 538 R HA 0.413 4.753 4.340 -0.000 0.000 0.258 538 R C -0.550 175.568 176.300 -0.303 0.000 1.055 538 R CA -0.663 55.319 56.100 -0.197 0.000 1.065 538 R CB 0.774 30.936 30.300 -0.230 0.000 1.172 538 R HN 0.228 nan 8.270 nan 0.000 0.510 539 W N 0.799 121.991 121.300 -0.181 0.000 2.390 539 W HA 0.339 4.998 4.660 -0.000 0.000 0.312 539 W C -0.575 175.759 176.519 -0.308 0.000 1.123 539 W CA -0.129 57.137 57.345 -0.132 0.000 1.202 539 W CB 0.739 30.154 29.460 -0.075 0.000 1.251 539 W HN 0.374 nan 8.180 nan 0.000 0.511 540 Y N 1.136 121.511 120.300 0.125 0.000 2.485 540 Y HA 0.255 4.804 4.550 -0.000 0.000 0.345 540 Y C 0.088 176.044 175.900 0.094 0.000 0.998 540 Y CA -1.262 56.865 58.100 0.045 0.000 1.059 540 Y CB 1.971 40.447 38.460 0.028 0.000 1.234 540 Y HN 0.260 nan 8.280 nan 0.000 0.461 541 Q N 2.910 122.855 119.800 0.242 0.000 2.421 541 Q HA 0.216 4.556 4.340 -0.000 0.000 0.242 541 Q C 0.001 176.150 176.000 0.249 0.000 1.024 541 Q CA -0.453 55.484 55.803 0.223 0.000 0.891 541 Q CB 0.660 29.488 28.738 0.149 0.000 1.222 541 Q HN 0.758 nan 8.270 nan 0.000 0.483 542 M N 1.447 121.207 119.600 0.267 0.000 2.334 542 M HA 0.220 4.700 4.480 -0.000 0.000 0.266 542 M C 0.826 177.241 176.300 0.192 0.000 1.082 542 M CA 0.671 56.053 55.300 0.136 0.000 1.141 542 M CB -0.224 32.380 32.600 0.008 0.000 1.380 542 M HN 0.568 nan 8.290 nan 0.000 0.440 543 G N -0.540 108.511 108.800 0.417 0.000 2.975 543 G HA2 0.766 4.725 3.960 -0.000 0.000 0.291 543 G HA3 0.766 4.725 3.960 -0.000 0.000 0.291 543 G C -1.378 173.756 174.900 0.390 0.000 1.334 543 G CA -0.586 44.832 45.100 0.530 0.000 0.843 543 G HN 0.134 nan 8.290 nan 0.000 0.548 544 I N 0.442 121.234 120.570 0.369 0.000 2.610 544 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 544 I C -0.428 175.912 176.117 0.372 0.000 1.163 544 I CA -0.919 60.573 61.300 0.320 0.000 1.044 544 I CB 2.432 40.579 38.000 0.246 0.000 1.251 544 I HN 0.170 nan 8.210 nan 0.000 0.424 545 V N 4.659 124.807 119.914 0.391 0.000 2.458 545 V HA 0.017 4.137 4.120 -0.000 0.000 0.287 545 V C 0.803 177.032 176.094 0.226 0.000 1.009 545 V CA 0.639 63.145 62.300 0.343 0.000 1.091 545 V CB 0.755 32.759 31.823 0.301 0.000 0.960 545 V HN 0.967 nan 8.190 nan 0.000 0.476 546 S N 5.043 120.818 115.700 0.125 0.000 3.036 546 S HA 0.345 4.815 4.470 -0.000 0.000 0.194 546 S C 0.169 174.947 174.600 0.297 0.000 0.797 546 S CA -0.079 58.302 58.200 0.302 0.000 0.822 546 S CB 0.451 63.871 63.200 0.366 0.000 0.810 546 S HN 0.863 nan 8.310 nan 0.000 0.629 547 W N 0.392 121.650 121.300 -0.070 0.000 3.165 547 W HA 0.729 5.389 4.660 -0.000 0.000 0.351 547 W C -0.229 176.257 176.519 -0.055 0.000 1.164 547 W CA -0.513 56.770 57.345 -0.103 0.000 1.074 547 W CB 0.269 29.636 29.460 -0.155 0.000 1.499 547 W HN 0.696 nan 8.180 nan 0.000 0.600 548 G N 0.210 109.139 108.800 0.215 0.000 2.340 548 G HA2 0.320 4.280 3.960 -0.000 0.000 0.298 548 G HA3 0.320 4.280 3.960 -0.000 0.000 0.298 548 G C -2.326 172.673 174.900 0.165 0.000 1.498 548 G CA -1.023 44.110 45.100 0.055 0.000 0.847 548 G HN 0.425 nan 8.290 nan 0.000 0.594 549 E N 0.573 120.849 120.200 0.127 0.000 2.070 549 E HA 0.527 4.877 4.350 -0.000 0.000 0.261 549 E C 0.800 177.448 176.600 0.080 0.000 0.926 549 E CA 0.609 57.081 56.400 0.119 0.000 0.760 549 E CB 1.211 30.988 29.700 0.127 0.000 1.133 549 E HN 1.662 nan 8.360 nan 0.000 0.420 550 G N 1.894 110.742 108.800 0.079 0.000 2.488 550 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.237 550 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.237 550 G C -0.629 174.308 174.900 0.061 0.000 1.209 550 G CA -0.399 44.736 45.100 0.060 0.000 0.929 550 G HN 0.635 nan 8.290 nan 0.000 0.578 551 c N -0.462 118.166 118.600 0.047 0.000 2.817 551 c HA 0.592 5.162 4.570 -0.000 0.000 0.385 551 c C 0.027 174.135 174.090 0.030 0.000 1.050 551 c CA 0.823 57.181 56.329 0.049 0.000 1.245 551 c CB 0.877 43.430 42.510 0.072 0.000 1.706 551 c HN 1.771 nan 8.230 nan 0.000 0.488 552 D N 2.388 122.798 120.400 0.017 0.000 2.716 552 D HA -0.154 4.486 4.640 -0.000 0.000 0.239 552 D C 0.021 176.311 176.300 -0.017 0.000 1.125 552 D CA 0.864 54.864 54.000 -0.001 0.000 0.681 552 D CB -0.116 40.689 40.800 0.009 0.000 1.070 552 D HN 0.590 nan 8.370 nan 0.000 0.432 553 R N 1.369 121.855 120.500 -0.023 0.000 2.265 553 R HA 0.348 4.688 4.340 -0.000 0.000 0.319 553 R C -0.134 176.132 176.300 -0.056 0.000 1.006 553 R CA -0.634 55.452 56.100 -0.023 0.000 0.880 553 R CB 0.625 30.924 30.300 -0.002 0.000 1.077 553 R HN 0.268 nan 8.270 nan 0.000 0.454 554 D N 0.500 120.871 120.400 -0.048 0.000 2.383 554 D HA 0.314 4.953 4.640 -0.000 0.000 0.252 554 D C 1.214 177.489 176.300 -0.043 0.000 1.166 554 D CA 0.048 54.010 54.000 -0.064 0.000 0.879 554 D CB 0.700 41.478 40.800 -0.037 0.000 1.164 554 D HN 0.740 nan 8.370 nan 0.000 0.462 555 G N 1.128 109.885 108.800 -0.073 0.000 2.184 555 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.206 555 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.206 555 G C 0.035 174.981 174.900 0.076 0.000 0.995 555 G CA -0.379 44.736 45.100 0.026 0.000 0.651 555 G HN 0.523 nan 8.290 nan 0.000 0.511 556 K N -0.421 119.947 120.400 -0.053 0.000 2.400 556 K HA 0.795 5.115 4.320 -0.000 0.000 0.246 556 K C -1.328 175.202 176.600 -0.116 0.000 0.995 556 K CA -0.743 55.594 56.287 0.084 0.000 0.840 556 K CB 1.802 34.344 32.500 0.069 0.000 1.293 556 K HN 0.140 nan 8.250 nan 0.000 0.445 557 Y N -1.212 119.095 120.300 0.012 0.000 2.477 557 Y HA 0.420 4.970 4.550 -0.000 0.000 0.347 557 Y C 0.751 176.528 175.900 -0.206 0.000 0.981 557 Y CA -1.156 56.887 58.100 -0.095 0.000 1.033 557 Y CB 1.917 40.270 38.460 -0.179 0.000 1.245 557 Y HN 0.721 nan 8.280 nan 0.000 0.455 558 G N 1.687 110.408 108.800 -0.132 0.000 2.442 558 G HA2 0.391 4.351 3.960 -0.000 0.000 0.249 558 G HA3 0.391 4.351 3.960 -0.000 0.000 0.249 558 G C -1.300 173.095 174.900 -0.841 0.000 1.263 558 G CA -0.033 44.831 45.100 -0.394 0.000 0.846 558 G HN 0.329 nan 8.290 nan 0.000 0.555 559 F N 0.461 119.702 119.950 -1.181 0.000 2.480 559 F HA 0.584 5.111 4.527 -0.000 0.000 0.329 559 F C -0.357 174.690 175.800 -1.254 0.000 1.091 559 F CA -0.421 56.834 58.000 -1.242 0.000 0.972 559 F CB 2.077 40.020 39.000 -1.762 0.000 1.150 559 F HN 0.365 nan 8.300 nan 0.000 0.467 560 Y N -0.206 119.737 120.300 -0.595 0.000 2.512 560 Y HA 0.382 4.932 4.550 -0.000 0.000 0.348 560 Y C 0.168 175.943 175.900 -0.209 0.000 0.990 560 Y CA -1.396 56.392 58.100 -0.521 0.000 1.033 560 Y CB 1.552 39.362 38.460 -1.083 0.000 1.259 560 Y HN 0.375 nan 8.280 nan 0.000 0.461 561 T N 1.195 115.872 114.554 0.206 0.000 2.867 561 T HA -0.070 4.279 4.350 -0.000 0.000 0.297 561 T C -0.161 174.804 174.700 0.441 0.000 0.989 561 T CA 0.187 62.463 62.100 0.293 0.000 1.159 561 T CB -0.403 68.611 68.868 0.244 0.000 0.928 561 T HN 0.604 nan 8.240 nan 0.000 0.538 562 H N 4.129 123.418 119.070 0.366 0.000 3.045 562 H HA 0.243 4.799 4.556 -0.000 0.000 0.254 562 H C 1.346 176.816 175.328 0.237 0.000 1.747 562 H CA -0.692 55.582 56.048 0.377 0.000 1.444 562 H CB -0.368 29.571 29.762 0.295 0.000 1.778 562 H HN 0.445 nan 8.280 nan 0.000 0.544 563 V N 4.253 124.410 119.914 0.405 0.000 2.313 563 V HA -0.399 3.721 4.120 -0.000 0.000 0.253 563 V C 2.146 178.421 176.094 0.301 0.000 1.070 563 V CA 2.168 64.652 62.300 0.307 0.000 1.057 563 V CB -0.903 31.087 31.823 0.278 0.000 0.653 563 V HN 0.670 nan 8.190 nan 0.000 0.450 564 F N 1.414 121.556 119.950 0.320 0.000 2.065 564 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 564 F C 2.588 178.469 175.800 0.135 0.000 1.112 564 F CA 1.953 60.093 58.000 0.232 0.000 1.212 564 F CB -0.424 38.722 39.000 0.244 0.000 0.975 564 F HN -0.031 nan 8.300 nan 0.000 0.476 565 R N 0.120 120.471 120.500 -0.248 0.000 2.237 565 R HA -0.039 4.301 4.340 -0.000 0.000 0.219 565 R C 1.743 177.904 176.300 -0.231 0.000 1.080 565 R CA 1.095 56.947 56.100 -0.414 0.000 0.995 565 R CB -0.376 29.696 30.300 -0.381 0.000 0.875 565 R HN 0.398 nan 8.270 nan 0.000 0.462 566 L N -0.048 121.120 121.223 -0.091 0.000 2.640 566 L HA 0.109 4.449 4.340 -0.000 0.000 0.230 566 L C 2.136 179.059 176.870 0.088 0.000 1.123 566 L CA -0.014 54.833 54.840 0.012 0.000 0.900 566 L CB -0.026 42.053 42.059 0.034 0.000 1.146 566 L HN 0.016 nan 8.230 nan 0.000 0.484 567 K N 1.457 121.828 120.400 -0.049 0.000 2.113 567 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 567 K C 2.054 178.666 176.600 0.020 0.000 1.047 567 K CA 1.569 57.849 56.287 -0.012 0.000 0.928 567 K CB 0.115 32.560 32.500 -0.091 0.000 0.716 567 K HN 0.152 nan 8.250 nan 0.000 0.446 568 K N -0.373 120.021 120.400 -0.011 0.000 2.097 568 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 568 K C 1.892 178.557 176.600 0.109 0.000 1.049 568 K CA 1.622 57.925 56.287 0.027 0.000 0.933 568 K CB -0.280 32.223 32.500 0.006 0.000 0.717 568 K HN 0.344 nan 8.250 nan 0.000 0.442 569 W N 1.445 122.735 121.300 -0.017 0.000 2.354 569 W HA -0.181 4.478 4.660 -0.000 0.000 0.315 569 W C 1.433 177.936 176.519 -0.026 0.000 1.206 569 W CA 1.595 58.942 57.345 0.003 0.000 1.290 569 W CB -0.366 29.150 29.460 0.095 0.000 1.152 569 W HN -0.029 nan 8.180 nan 0.000 0.489 570 I N 0.710 121.346 120.570 0.109 0.000 2.185 570 I HA -0.448 3.722 4.170 -0.000 0.000 0.246 570 I C 2.710 178.638 176.117 -0.315 0.000 1.088 570 I CA 2.217 63.390 61.300 -0.212 0.000 1.347 570 I CB -0.909 37.082 38.000 -0.015 0.000 1.041 570 I HN 0.219 nan 8.210 nan 0.000 0.415 571 Q N 1.034 120.740 119.800 -0.157 0.000 2.096 571 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 571 Q C 2.200 178.095 176.000 -0.175 0.000 0.982 571 Q CA 1.544 57.265 55.803 -0.137 0.000 0.850 571 Q CB 0.122 28.823 28.738 -0.061 0.000 0.901 571 Q HN 0.405 nan 8.270 nan 0.000 0.422 572 K N -0.197 120.081 120.400 -0.203 0.000 2.002 572 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 572 K C 2.215 178.638 176.600 -0.295 0.000 1.048 572 K CA 1.483 57.645 56.287 -0.208 0.000 0.930 572 K CB -0.550 31.840 32.500 -0.183 0.000 0.714 572 K HN 0.158 nan 8.250 nan 0.000 0.438 573 V N 2.309 121.901 119.914 -0.537 0.000 2.219 573 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 573 V C 2.510 178.447 176.094 -0.262 0.000 1.053 573 V CA 1.830 63.813 62.300 -0.529 0.000 1.009 573 V CB -0.604 30.645 31.823 -0.957 0.000 0.636 573 V HN 0.209 nan 8.190 nan 0.000 0.445 574 I N 0.358 120.704 120.570 -0.373 0.000 2.076 574 I HA -0.253 3.917 4.170 -0.000 0.000 0.237 574 I C 2.270 178.383 176.117 -0.007 0.000 1.059 574 I CA 1.990 63.144 61.300 -0.243 0.000 1.317 574 I CB -0.554 37.173 38.000 -0.455 0.000 1.037 574 I HN 0.332 nan 8.210 nan 0.000 0.398 575 D N 0.549 120.911 120.400 -0.062 0.000 2.389 575 D HA -0.162 4.478 4.640 -0.000 0.000 0.221 575 D C 1.682 177.986 176.300 0.006 0.000 0.974 575 D CA 0.747 54.741 54.000 -0.009 0.000 0.923 575 D CB -0.212 40.572 40.800 -0.027 0.000 0.892 575 D HN 0.543 nan 8.370 nan 0.000 0.518 576 R N -0.158 120.340 120.500 -0.003 0.000 2.468 576 R HA 0.120 4.460 4.340 -0.000 0.000 0.280 576 R C 0.493 176.824 176.300 0.052 0.000 0.963 576 R CA -0.309 55.795 56.100 0.006 0.000 1.083 576 R CB 0.100 30.381 30.300 -0.032 0.000 1.200 576 R HN -0.024 nan 8.270 nan 0.000 0.541 577 L N 2.235 123.525 121.223 0.112 0.000 2.934 577 L HA 0.309 4.648 4.340 -0.000 0.000 0.233 577 L C 0.343 177.283 176.870 0.118 0.000 1.358 577 L CA 0.956 55.898 54.840 0.170 0.000 1.233 577 L CB -0.146 42.112 42.059 0.332 0.000 1.594 577 L HN 0.715 nan 8.230 nan 0.000 0.439 578 G N -0.104 108.741 108.800 0.075 0.000 2.246 578 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.196 578 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.196 578 G C -0.376 174.549 174.900 0.041 0.000 1.180 578 G CA -0.093 45.039 45.100 0.053 0.000 1.291 578 G HN 0.321 nan 8.290 nan 0.000 0.508 579 S N 0.000 115.724 115.700 0.039 0.000 2.498 579 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 579 S CA 0.000 58.218 58.200 0.031 0.000 1.107 579 S CB 0.000 63.215 63.200 0.024 0.000 0.593 579 S HN 0.000 nan 8.310 nan 0.000 0.517