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 1lb4_1_A DATA FIRST_RESID 348 DATA SEQUENCE QCNGIYIWKI GNFGMHLKCQ EEEKPVVIHS PGFYTGKPGY KLCMRLHLQL DATA SEQUENCE PTAQRCANYI SLFVHTMQGE YDSHLPWPFQ GTIRLTILDQ SEAPVRQNHE DATA SEQUENCE EIMDAKPELL AFQRPTIXXX XKGFGYVTFM HLEALRQRTF IKDDTLLVRC DATA SEQUENCE EVSTRFDLE 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 348 Q HA 0.000 nan 4.340 nan 0.000 0.214 348 Q C 0.000 176.150 176.000 0.250 0.000 1.003 348 Q CA 0.000 55.992 55.803 0.315 0.000 1.022 348 Q CB 0.000 28.947 28.738 0.349 0.000 1.108 349 C N 1.647 121.055 119.300 0.180 0.000 2.519 349 C HA 0.295 4.726 4.460 -0.049 0.000 0.297 349 C C 1.574 176.632 174.990 0.114 0.000 1.414 349 C CA 1.064 60.155 59.018 0.121 0.000 1.893 349 C CB -0.848 26.947 27.740 0.090 0.000 2.134 349 C HN 0.865 nan 8.230 nan 0.000 0.580 350 N N 1.120 119.891 118.700 0.118 0.000 2.132 350 N HA 0.177 4.888 4.740 -0.049 0.000 0.188 350 N C 1.295 176.888 175.510 0.138 0.000 1.069 350 N CA 1.952 55.068 53.050 0.109 0.000 0.887 350 N CB -0.847 37.695 38.487 0.091 0.000 1.059 350 N HN 0.585 nan 8.380 nan 0.000 0.453 351 G N -0.259 108.631 108.800 0.150 0.000 4.417 351 G HA2 0.287 4.218 3.960 -0.049 0.000 0.221 351 G HA3 0.287 4.218 3.960 -0.049 0.000 0.221 351 G C -0.428 174.582 174.900 0.184 0.000 1.003 351 G CA 0.081 45.286 45.100 0.175 0.000 0.832 351 G HN 0.593 nan 8.290 nan 0.000 0.356 352 I N -1.750 118.917 120.570 0.161 0.000 2.582 352 I HA 0.887 5.028 4.170 -0.049 0.000 0.292 352 I C -1.584 174.601 176.117 0.112 0.000 1.066 352 I CA -1.957 59.421 61.300 0.129 0.000 1.053 352 I CB 1.919 39.967 38.000 0.081 0.000 1.241 352 I HN -0.030 nan 8.210 nan 0.000 0.421 353 Y N 6.306 126.517 120.300 -0.149 0.000 2.499 353 Y HA 0.787 5.320 4.550 -0.029 0.000 0.347 353 Y C -1.369 174.397 175.900 -0.223 0.000 0.987 353 Y CA -1.308 56.601 58.100 -0.317 0.000 1.044 353 Y CB 1.873 39.740 38.460 -0.989 0.000 1.245 353 Y HN 0.637 nan 8.280 nan 0.000 0.461 354 I N 5.468 125.504 120.570 -0.891 0.000 2.420 354 I HA 0.114 4.255 4.170 -0.049 0.000 0.282 354 I C -1.502 174.173 176.117 -0.736 0.000 1.019 354 I CA -0.583 60.379 61.300 -0.563 0.000 1.130 354 I CB 0.851 38.664 38.000 -0.311 0.000 1.262 354 I HN 0.615 nan 8.210 nan 0.000 0.454 355 W N 8.469 129.442 121.300 -0.544 0.000 2.357 355 W HA 0.387 5.036 4.660 -0.019 0.000 0.317 355 W C -0.583 175.867 176.519 -0.116 0.000 1.101 355 W CA -1.373 55.847 57.345 -0.209 0.000 1.380 355 W CB 0.519 30.033 29.460 0.090 0.000 1.266 355 W HN 0.255 nan 8.180 nan 0.000 0.419 356 K N 6.850 127.276 120.400 0.042 0.000 2.227 356 K HA 0.445 4.736 4.320 -0.049 0.000 0.280 356 K C -0.565 175.937 176.600 -0.163 0.000 1.041 356 K CA -0.156 56.070 56.287 -0.102 0.000 0.905 356 K CB 1.231 33.715 32.500 -0.026 0.000 1.068 356 K HN 0.381 nan 8.250 nan 0.000 0.470 357 I N 2.807 123.213 120.570 -0.273 0.000 2.437 357 I HA 0.303 4.444 4.170 -0.049 0.000 0.279 357 I C 0.584 176.729 176.117 0.047 0.000 1.028 357 I CA -0.663 60.540 61.300 -0.163 0.000 1.142 357 I CB 1.617 39.413 38.000 -0.340 0.000 1.266 357 I HN 0.717 nan 8.210 nan 0.000 0.461 358 G N 3.201 112.060 108.800 0.098 0.000 2.525 358 G HA2 0.115 4.046 3.960 -0.049 0.000 0.287 358 G HA3 0.115 4.046 3.960 -0.049 0.000 0.287 358 G C 0.485 175.469 174.900 0.140 0.000 1.350 358 G CA -0.478 44.685 45.100 0.105 0.000 1.039 358 G HN 0.885 nan 8.290 nan 0.000 0.513 359 N N -1.920 116.811 118.700 0.053 0.000 2.678 359 N HA -0.251 4.459 4.740 -0.049 0.000 0.249 359 N C 0.901 176.302 175.510 -0.181 0.000 1.119 359 N CA 0.455 53.465 53.050 -0.068 0.000 0.718 359 N CB -0.528 37.891 38.487 -0.114 0.000 1.060 359 N HN 0.375 nan 8.380 nan 0.000 0.552 360 F N 0.455 120.352 119.950 -0.088 0.000 2.250 360 F HA -0.009 4.529 4.527 0.018 0.000 0.301 360 F C 2.313 178.067 175.800 -0.076 0.000 1.077 360 F CA 1.940 59.945 58.000 0.008 0.000 1.348 360 F CB -0.539 38.475 39.000 0.022 0.000 1.040 360 F HN 0.204 nan 8.300 nan 0.000 0.509 361 G N -0.167 108.624 108.800 -0.014 0.000 2.442 361 G HA2 -0.327 3.604 3.960 -0.049 0.000 0.219 361 G HA3 -0.327 3.604 3.960 -0.049 0.000 0.219 361 G C 1.719 176.520 174.900 -0.166 0.000 1.141 361 G CA 0.851 45.919 45.100 -0.053 0.000 0.763 361 G HN 0.437 nan 8.290 nan 0.000 0.554 362 M N -0.300 119.136 119.600 -0.274 0.000 2.319 362 M HA -0.019 4.431 4.480 -0.049 0.000 0.265 362 M C 2.295 178.412 176.300 -0.306 0.000 1.068 362 M CA 1.018 56.150 55.300 -0.280 0.000 1.118 362 M CB -0.201 32.217 32.600 -0.303 0.000 1.395 362 M HN 0.250 nan 8.290 nan 0.000 0.435 363 H N 0.440 119.340 119.070 -0.283 0.000 2.333 363 H HA -0.046 4.476 4.556 -0.056 0.000 0.302 363 H C 2.155 177.284 175.328 -0.332 0.000 1.075 363 H CA 1.478 57.308 56.048 -0.363 0.000 1.348 363 H CB -0.717 28.667 29.762 -0.630 0.000 1.393 363 H HN 0.399 nan 8.280 nan 0.000 0.509 364 L N 0.714 121.780 121.223 -0.262 0.000 2.127 364 L HA -0.176 4.135 4.340 -0.049 0.000 0.211 364 L C 2.408 179.224 176.870 -0.089 0.000 1.089 364 L CA 1.221 55.967 54.840 -0.157 0.000 0.757 364 L CB -0.194 41.813 42.059 -0.086 0.000 0.899 364 L HN 0.200 nan 8.230 nan 0.000 0.434 365 K N -1.060 119.287 120.400 -0.088 0.000 2.167 365 K HA -0.070 4.220 4.320 -0.049 0.000 0.203 365 K C 2.182 178.753 176.600 -0.049 0.000 1.052 365 K CA 1.051 57.303 56.287 -0.058 0.000 0.956 365 K CB -0.201 32.265 32.500 -0.057 0.000 0.735 365 K HN 0.360 nan 8.250 nan 0.000 0.451 366 C N 1.430 120.697 119.300 -0.055 0.000 2.429 366 C HA -0.118 4.312 4.460 -0.049 0.000 0.277 366 C C 2.785 177.760 174.990 -0.026 0.000 1.262 366 C CA 1.260 60.258 59.018 -0.032 0.000 1.733 366 C CB -0.611 27.119 27.740 -0.016 0.000 2.010 366 C HN 0.579 nan 8.230 nan 0.000 0.483 367 Q N 1.456 121.233 119.800 -0.038 0.000 2.369 367 Q HA -0.112 4.199 4.340 -0.049 0.000 0.206 367 Q C 1.632 177.617 176.000 -0.025 0.000 0.963 367 Q CA 1.850 57.635 55.803 -0.031 0.000 0.894 367 Q CB -0.653 28.057 28.738 -0.046 0.000 0.965 367 Q HN 0.735 nan 8.270 nan 0.000 0.475 368 E N 0.911 121.094 120.200 -0.029 0.000 2.112 368 E HA -0.136 4.184 4.350 -0.049 0.000 0.190 368 E C 0.521 177.113 176.600 -0.013 0.000 0.979 368 E CA 0.993 57.380 56.400 -0.021 0.000 0.814 368 E CB 0.160 29.846 29.700 -0.023 0.000 0.762 368 E HN 0.744 nan 8.360 nan 0.000 0.460 369 E N 0.549 120.741 120.200 -0.013 0.000 2.349 369 E HA 0.053 4.374 4.350 -0.049 0.000 0.201 369 E C -0.616 175.982 176.600 -0.003 0.000 1.087 369 E CA 0.014 56.410 56.400 -0.008 0.000 1.128 369 E CB 0.063 29.757 29.700 -0.009 0.000 1.188 369 E HN 0.207 nan 8.360 nan 0.000 0.445 370 E N 0.843 121.042 120.200 -0.001 0.000 2.637 370 E HA -0.193 4.128 4.350 -0.049 0.000 0.265 370 E C -0.871 175.733 176.600 0.007 0.000 1.073 370 E CA 0.567 56.969 56.400 0.005 0.000 0.778 370 E CB -1.060 28.645 29.700 0.007 0.000 1.362 370 E HN 0.347 nan 8.360 nan 0.000 0.413 371 K N 1.399 121.802 120.400 0.004 0.000 2.265 371 K HA 0.279 4.570 4.320 -0.049 0.000 0.267 371 K C -2.298 174.309 176.600 0.012 0.000 0.994 371 K CA -1.970 54.322 56.287 0.008 0.000 0.860 371 K CB 1.330 33.832 32.500 0.004 0.000 1.099 371 K HN -0.075 nan 8.250 nan 0.000 0.448 372 P HA -0.039 nan 4.420 nan 0.000 0.265 372 P C -0.624 176.689 177.300 0.022 0.000 1.193 372 P CA -0.064 63.056 63.100 0.033 0.000 0.765 372 P CB 0.722 32.448 31.700 0.044 0.000 0.823 373 V N 4.416 124.338 119.914 0.014 0.000 2.577 373 V HA 0.407 4.498 4.120 -0.049 0.000 0.303 373 V C 0.136 176.183 176.094 -0.079 0.000 1.042 373 V CA -0.621 61.656 62.300 -0.040 0.000 0.872 373 V CB 2.328 34.103 31.823 -0.080 0.000 0.998 373 V HN 0.319 nan 8.190 nan 0.000 0.423 374 V N 5.864 125.681 119.914 -0.161 0.000 2.808 374 V HA 0.592 4.682 4.120 -0.049 0.000 0.308 374 V C -0.735 175.120 176.094 -0.398 0.000 1.099 374 V CA -0.415 61.673 62.300 -0.352 0.000 0.920 374 V CB 2.299 33.922 31.823 -0.335 0.000 1.014 374 V HN 0.738 nan 8.190 nan 0.000 0.425 375 I N 3.657 123.971 120.570 -0.427 0.000 2.545 375 I HA 0.530 4.671 4.170 -0.049 0.000 0.292 375 I C -0.897 175.095 176.117 -0.208 0.000 1.040 375 I CA -0.700 60.468 61.300 -0.221 0.000 1.068 375 I CB 2.047 40.011 38.000 -0.060 0.000 1.251 375 I HN 0.566 nan 8.210 nan 0.000 0.424 376 H N 3.873 123.014 119.070 0.119 0.000 2.504 376 H HA 0.327 4.855 4.556 -0.047 0.000 0.322 376 H C -0.059 175.185 175.328 -0.139 0.000 1.055 376 H CA -0.434 55.588 56.048 -0.043 0.000 1.231 376 H CB 1.971 31.687 29.762 -0.077 0.000 1.417 376 H HN 0.665 nan 8.280 nan 0.000 0.472 377 S N 3.842 119.188 115.700 -0.590 0.000 2.645 377 S HA 0.434 4.875 4.470 -0.049 0.000 0.266 377 S C -2.459 171.869 174.600 -0.453 0.000 1.258 377 S CA -1.224 56.324 58.200 -1.087 0.000 0.990 377 S CB 1.117 62.950 63.200 -2.278 0.000 0.967 377 S HN 0.300 nan 8.310 nan 0.000 0.556 378 P HA 0.364 nan 4.420 nan 0.000 0.274 378 P C -0.040 177.143 177.300 -0.194 0.000 1.231 378 P CA -0.259 62.748 63.100 -0.154 0.000 0.790 378 P CB 0.269 31.952 31.700 -0.028 0.000 0.951 379 G N 1.298 109.988 108.800 -0.184 0.000 2.467 379 G HA2 0.532 4.462 3.960 -0.049 0.000 0.257 379 G HA3 0.532 4.462 3.960 -0.049 0.000 0.257 379 G C -0.926 173.817 174.900 -0.261 0.000 1.227 379 G CA -0.287 44.635 45.100 -0.296 0.000 0.835 379 G HN 0.481 nan 8.290 nan 0.000 0.556 380 F N -0.542 119.125 119.950 -0.472 0.000 2.626 380 F HA 0.689 5.195 4.527 -0.034 0.000 0.311 380 F C -1.407 174.186 175.800 -0.345 0.000 1.088 380 F CA -2.103 55.653 58.000 -0.406 0.000 0.949 380 F CB 1.259 39.866 39.000 -0.656 0.000 1.322 380 F HN 0.387 nan 8.300 nan 0.000 0.461 381 Y N 0.209 120.575 120.300 0.110 0.000 2.352 381 Y HA 0.343 4.863 4.550 -0.049 0.000 0.326 381 Y C 1.673 177.669 175.900 0.161 0.000 1.166 381 Y CA -0.045 58.107 58.100 0.088 0.000 1.182 381 Y CB 2.088 40.623 38.460 0.125 0.000 1.216 381 Y HN 0.827 nan 8.280 nan 0.000 0.474 382 T N -1.381 113.332 114.554 0.265 0.000 3.160 382 T HA 0.419 4.740 4.350 -0.049 0.000 0.257 382 T C 0.591 175.439 174.700 0.245 0.000 1.147 382 T CA 0.533 62.779 62.100 0.242 0.000 1.064 382 T CB -0.507 68.490 68.868 0.215 0.000 0.949 382 T HN 0.967 nan 8.240 nan 0.000 0.526 383 G N -0.017 108.933 108.800 0.251 0.000 2.358 383 G HA2 0.301 4.232 3.960 -0.049 0.000 0.303 383 G HA3 0.301 4.232 3.960 -0.049 0.000 0.303 383 G C -0.185 174.719 174.900 0.006 0.000 1.537 383 G CA -0.633 44.554 45.100 0.145 0.000 0.928 383 G HN -0.101 nan 8.290 nan 0.000 0.656 384 K N -0.111 120.231 120.400 -0.098 0.000 1.972 384 K HA -0.056 4.234 4.320 -0.049 0.000 0.227 384 K C -1.199 174.927 176.600 -0.790 0.000 1.046 384 K CA 1.736 57.831 56.287 -0.320 0.000 1.013 384 K CB -1.090 31.294 32.500 -0.193 0.000 0.741 384 K HN 0.489 nan 8.250 nan 0.000 0.446 385 P HA 0.145 nan 4.420 nan 0.000 0.263 385 P C -0.240 176.824 177.300 -0.393 0.000 1.601 385 P CA 0.427 63.044 63.100 -0.804 0.000 1.161 385 P CB 0.261 31.705 31.700 -0.427 0.000 1.730 386 G N 2.090 110.649 108.800 -0.403 0.000 2.682 386 G HA2 0.471 4.401 3.960 -0.049 0.000 0.303 386 G HA3 0.471 4.401 3.960 -0.049 0.000 0.303 386 G C -1.762 173.220 174.900 0.136 0.000 1.341 386 G CA -0.621 44.498 45.100 0.032 0.000 0.784 386 G HN 0.122 nan 8.290 nan 0.000 0.497 387 Y N 0.255 120.685 120.300 0.217 0.000 2.307 387 Y HA 0.565 5.085 4.550 -0.050 0.000 0.324 387 Y C 0.824 176.700 175.900 -0.040 0.000 1.238 387 Y CA -0.389 57.778 58.100 0.111 0.000 1.280 387 Y CB 1.381 39.760 38.460 -0.133 0.000 1.248 387 Y HN 0.342 nan 8.280 nan 0.000 0.508 388 K N 3.504 123.867 120.400 -0.062 0.000 2.240 388 K HA 0.638 4.929 4.320 -0.049 0.000 0.271 388 K C -1.617 174.710 176.600 -0.455 0.000 1.018 388 K CA -0.244 55.702 56.287 -0.569 0.000 0.874 388 K CB 0.412 32.478 32.500 -0.724 0.000 1.098 388 K HN 0.705 nan 8.250 nan 0.000 0.458 389 L N 3.392 124.165 121.223 -0.750 0.000 2.309 389 L HA 0.670 4.981 4.340 -0.049 0.000 0.261 389 L C -0.587 175.697 176.870 -0.977 0.000 1.021 389 L CA -1.162 53.228 54.840 -0.749 0.000 0.823 389 L CB 1.958 43.559 42.059 -0.763 0.000 1.366 389 L HN 0.879 nan 8.230 nan 0.000 0.423 390 C N -0.347 118.643 119.300 -0.517 0.000 3.241 390 C HA 0.813 5.243 4.460 -0.049 0.000 0.312 390 C C -0.664 174.264 174.990 -0.103 0.000 1.350 390 C CA -0.971 57.855 59.018 -0.321 0.000 1.415 390 C CB 1.739 29.325 27.740 -0.256 0.000 1.770 390 C HN 0.843 nan 8.230 nan 0.000 0.466 391 M N 1.281 120.798 119.600 -0.138 0.000 2.662 391 M HA 0.630 5.081 4.480 -0.049 0.000 0.310 391 M C -0.393 175.839 176.300 -0.113 0.000 1.204 391 M CA -0.420 54.848 55.300 -0.054 0.000 0.891 391 M CB 2.306 34.920 32.600 0.024 0.000 1.732 391 M HN 0.774 nan 8.290 nan 0.000 0.467 392 R N 1.458 122.026 120.500 0.114 0.000 2.575 392 R HA 0.693 5.003 4.340 -0.049 0.000 0.293 392 R C -1.713 174.691 176.300 0.172 0.000 0.983 392 R CA -0.659 55.497 56.100 0.094 0.000 0.887 392 R CB 2.484 32.889 30.300 0.174 0.000 1.184 392 R HN 0.628 nan 8.270 nan 0.000 0.445 393 L N 2.854 124.116 121.223 0.065 0.000 2.346 393 L HA 0.566 4.877 4.340 -0.049 0.000 0.276 393 L C -1.047 175.687 176.870 -0.228 0.000 1.006 393 L CA -0.531 54.322 54.840 0.023 0.000 0.817 393 L CB 1.364 43.453 42.059 0.051 0.000 1.272 393 L HN 0.649 nan 8.230 nan 0.000 0.421 394 H N 5.758 124.851 119.070 0.039 0.000 2.637 394 H HA 0.434 4.961 4.556 -0.048 0.000 0.363 394 H C -1.172 174.166 175.328 0.016 0.000 1.131 394 H CA -0.701 55.370 56.048 0.039 0.000 1.183 394 H CB 2.445 32.281 29.762 0.123 0.000 1.637 394 H HN 0.508 nan 8.280 nan 0.000 0.531 395 L N 3.501 124.783 121.223 0.097 0.000 2.337 395 L HA 0.173 4.484 4.340 -0.049 0.000 0.269 395 L C 0.021 176.928 176.870 0.062 0.000 1.018 395 L CA -0.822 54.043 54.840 0.042 0.000 0.876 395 L CB 1.094 43.129 42.059 -0.040 0.000 1.236 395 L HN 0.348 nan 8.230 nan 0.000 0.436 396 Q N 2.929 122.782 119.800 0.087 0.000 2.315 396 Q HA 0.174 4.485 4.340 -0.049 0.000 0.289 396 Q C 0.109 176.136 176.000 0.045 0.000 1.044 396 Q CA -0.090 55.761 55.803 0.081 0.000 0.920 396 Q CB 1.261 30.064 28.738 0.108 0.000 1.214 396 Q HN 0.392 nan 8.270 nan 0.000 0.392 397 L N 4.318 125.567 121.223 0.043 0.000 2.492 397 L HA -0.044 4.267 4.340 -0.049 0.000 0.280 397 L C -1.140 175.747 176.870 0.029 0.000 1.240 397 L CA -0.774 54.083 54.840 0.028 0.000 0.831 397 L CB -0.696 41.380 42.059 0.029 0.000 1.100 397 L HN 0.435 nan 8.230 nan 0.000 0.505 398 P HA -0.039 nan 4.420 nan 0.000 0.229 398 P C 1.097 178.418 177.300 0.035 0.000 1.160 398 P CA 0.751 63.865 63.100 0.024 0.000 0.777 398 P CB 0.239 31.947 31.700 0.013 0.000 0.814 399 T N -4.356 110.217 114.554 0.031 0.000 3.086 399 T HA 0.428 4.748 4.350 -0.049 0.000 0.250 399 T C 0.850 175.571 174.700 0.036 0.000 1.074 399 T CA -0.407 61.711 62.100 0.031 0.000 0.988 399 T CB -0.521 68.361 68.868 0.024 0.000 0.988 399 T HN -0.033 nan 8.240 nan 0.000 0.530 400 A N 1.557 124.404 122.820 0.044 0.000 2.511 400 A HA 0.268 4.559 4.320 -0.049 0.000 0.242 400 A C 1.533 179.147 177.584 0.049 0.000 1.069 400 A CA -0.246 51.819 52.037 0.047 0.000 0.763 400 A CB 0.219 19.253 19.000 0.058 0.000 1.001 400 A HN 0.522 nan 8.150 nan 0.000 0.498 401 Q N 1.223 121.046 119.800 0.039 0.000 2.084 401 Q HA -0.143 4.167 4.340 -0.049 0.000 0.202 401 Q C 0.222 176.249 176.000 0.044 0.000 0.978 401 Q CA 1.476 57.301 55.803 0.037 0.000 0.844 401 Q CB 0.072 28.826 28.738 0.026 0.000 0.898 401 Q HN 0.781 nan 8.270 nan 0.000 0.426 402 R N -2.039 118.487 120.500 0.044 0.000 2.807 402 R HA 0.387 4.697 4.340 -0.049 0.000 0.276 402 R C -0.405 175.930 176.300 0.059 0.000 0.979 402 R CA -0.235 55.892 56.100 0.044 0.000 0.928 402 R CB 1.649 31.961 30.300 0.021 0.000 1.191 402 R HN 0.243 nan 8.270 nan 0.000 0.471 403 C N 1.271 120.609 119.300 0.062 0.000 4.209 403 C HA -0.133 4.297 4.460 -0.049 0.000 0.305 403 C C 0.769 175.902 174.990 0.238 0.000 1.339 403 C CA 0.150 59.216 59.018 0.081 0.000 2.062 403 C CB -2.932 24.796 27.740 -0.020 0.000 1.307 403 C HN 0.862 nan 8.230 nan 0.000 0.706 404 A N 0.975 123.959 122.820 0.273 0.000 2.354 404 A HA 0.627 4.918 4.320 -0.049 0.000 0.269 404 A C 1.051 178.729 177.584 0.156 0.000 1.109 404 A CA 0.436 52.586 52.037 0.188 0.000 0.800 404 A CB 0.201 19.284 19.000 0.138 0.000 1.045 404 A HN 1.024 nan 8.150 nan 0.000 0.489 405 N N -1.027 117.673 118.700 0.001 0.000 2.693 405 N HA -0.198 4.512 4.740 -0.049 0.000 0.249 405 N C -0.993 174.217 175.510 -0.500 0.000 1.119 405 N CA 1.464 54.376 53.050 -0.229 0.000 0.717 405 N CB -1.645 36.669 38.487 -0.288 0.000 1.071 405 N HN 0.699 nan 8.380 nan 0.000 0.555 406 Y N 0.120 120.293 120.300 -0.211 0.000 2.419 406 Y HA 0.565 5.085 4.550 -0.050 0.000 0.328 406 Y C 1.248 177.108 175.900 -0.065 0.000 1.162 406 Y CA -0.695 57.314 58.100 -0.152 0.000 1.174 406 Y CB 1.150 39.609 38.460 -0.002 0.000 1.228 406 Y HN -0.079 nan 8.280 nan 0.000 0.473 407 I N 2.079 122.737 120.570 0.147 0.000 2.353 407 I HA 0.248 4.389 4.170 -0.049 0.000 0.293 407 I C -0.418 175.806 176.117 0.179 0.000 0.992 407 I CA -0.138 61.237 61.300 0.125 0.000 1.268 407 I CB 1.097 39.150 38.000 0.087 0.000 1.387 407 I HN 0.509 nan 8.210 nan 0.000 0.478 408 S N 7.043 122.816 115.700 0.121 0.000 2.501 408 S HA 0.655 5.095 4.470 -0.049 0.000 0.301 408 S C -0.625 173.871 174.600 -0.173 0.000 1.096 408 S CA -0.629 57.558 58.200 -0.022 0.000 1.063 408 S CB 1.882 65.112 63.200 0.049 0.000 1.042 408 S HN 0.435 nan 8.310 nan 0.000 0.494 409 L N 3.526 124.438 121.223 -0.518 0.000 2.476 409 L HA 0.615 4.926 4.340 -0.049 0.000 0.269 409 L C -2.054 174.443 176.870 -0.621 0.000 0.965 409 L CA -0.563 54.005 54.840 -0.453 0.000 0.845 409 L CB 0.828 42.544 42.059 -0.572 0.000 1.259 409 L HN 0.648 nan 8.230 nan 0.000 0.403 410 F N 3.360 123.395 119.950 0.141 0.000 2.577 410 F HA 0.630 5.131 4.527 -0.043 0.000 0.318 410 F C -0.071 175.819 175.800 0.149 0.000 1.065 410 F CA -0.941 57.135 58.000 0.127 0.000 0.929 410 F CB 2.167 41.263 39.000 0.159 0.000 1.237 410 F HN -0.027 nan 8.300 nan 0.000 0.468 411 V N 1.311 121.408 119.914 0.305 0.000 2.547 411 V HA 0.437 4.528 4.120 -0.049 0.000 0.299 411 V C -0.913 175.232 176.094 0.086 0.000 1.040 411 V CA -0.632 61.786 62.300 0.197 0.000 0.913 411 V CB 1.646 33.585 31.823 0.193 0.000 0.992 411 V HN 0.704 nan 8.190 nan 0.000 0.449 412 H N 0.621 119.653 119.070 -0.064 0.000 2.747 412 H HA 0.608 5.134 4.556 -0.050 0.000 0.371 412 H C -0.318 174.908 175.328 -0.170 0.000 1.161 412 H CA -0.234 55.742 56.048 -0.120 0.000 1.167 412 H CB 2.033 31.743 29.762 -0.087 0.000 1.732 412 H HN 0.641 nan 8.280 nan 0.000 0.544 413 T N 3.783 118.298 114.554 -0.065 0.000 2.795 413 T HA 0.449 4.770 4.350 -0.049 0.000 0.282 413 T C -0.053 174.652 174.700 0.007 0.000 0.980 413 T CA -0.595 61.490 62.100 -0.025 0.000 1.012 413 T CB 0.375 69.287 68.868 0.073 0.000 0.936 413 T HN 0.337 nan 8.240 nan 0.000 0.457 414 M N 1.847 121.426 119.600 -0.034 0.000 2.811 414 M HA 0.420 4.871 4.480 -0.049 0.000 0.303 414 M C 0.073 176.378 176.300 0.009 0.000 1.227 414 M CA -1.072 54.200 55.300 -0.046 0.000 0.874 414 M CB 1.298 33.817 32.600 -0.134 0.000 1.681 414 M HN 0.365 nan 8.290 nan 0.000 0.500 415 Q N 0.812 120.609 119.800 -0.006 0.000 2.288 415 Q HA 0.433 4.744 4.340 -0.049 0.000 0.258 415 Q C -0.150 175.893 176.000 0.072 0.000 0.957 415 Q CA -0.325 55.494 55.803 0.027 0.000 0.919 415 Q CB 1.076 29.807 28.738 -0.011 0.000 1.185 415 Q HN 0.847 nan 8.270 nan 0.000 0.408 416 G N 1.013 109.916 108.800 0.173 0.000 2.511 416 G HA2 0.111 4.042 3.960 -0.049 0.000 0.318 416 G HA3 0.111 4.042 3.960 -0.049 0.000 0.318 416 G C 0.221 175.231 174.900 0.183 0.000 1.210 416 G CA -0.464 44.805 45.100 0.281 0.000 0.969 416 G HN 0.793 nan 8.290 nan 0.000 0.484 417 E N -0.541 119.696 120.200 0.061 0.000 2.209 417 E HA -0.161 4.160 4.350 -0.049 0.000 0.196 417 E C 0.556 176.932 176.600 -0.373 0.000 0.993 417 E CA 1.278 57.500 56.400 -0.297 0.000 0.819 417 E CB -0.068 29.246 29.700 -0.644 0.000 0.745 417 E HN 0.627 nan 8.360 nan 0.000 0.477 418 Y N -0.111 120.286 120.300 0.162 0.000 2.485 418 Y HA 0.171 4.692 4.550 -0.049 0.000 0.260 418 Y C 1.218 177.257 175.900 0.231 0.000 1.173 418 Y CA -0.284 57.930 58.100 0.190 0.000 1.252 418 Y CB 0.206 38.698 38.460 0.053 0.000 1.123 418 Y HN -0.037 nan 8.280 nan 0.000 0.524 419 D N 0.647 121.252 120.400 0.341 0.000 2.126 419 D HA -0.231 4.380 4.640 -0.049 0.000 0.190 419 D C 2.177 178.697 176.300 0.367 0.000 1.001 419 D CA 2.321 56.586 54.000 0.442 0.000 0.841 419 D CB -0.372 40.593 40.800 0.274 0.000 0.949 419 D HN 0.371 nan 8.370 nan 0.000 0.446 420 S N -0.836 114.929 115.700 0.108 0.000 2.547 420 S HA -0.119 4.322 4.470 -0.049 0.000 0.235 420 S C 1.297 175.779 174.600 -0.197 0.000 0.980 420 S CA 0.630 58.782 58.200 -0.080 0.000 0.941 420 S CB -0.312 62.741 63.200 -0.245 0.000 0.763 420 S HN 0.388 nan 8.310 nan 0.000 0.532 421 H N -0.433 118.737 119.070 0.167 0.000 2.705 421 H HA 0.412 4.939 4.556 -0.049 0.000 0.269 421 H C -0.220 175.153 175.328 0.075 0.000 0.998 421 H CA -0.321 55.791 56.048 0.107 0.000 1.193 421 H CB 0.309 30.127 29.762 0.093 0.000 1.485 421 H HN 0.312 nan 8.280 nan 0.000 0.521 422 L N 2.587 123.926 121.223 0.192 0.000 2.358 422 L HA 0.378 4.688 4.340 -0.049 0.000 0.268 422 L C -1.953 174.964 176.870 0.079 0.000 1.032 422 L CA -2.506 52.345 54.840 0.018 0.000 0.805 422 L CB 1.256 43.080 42.059 -0.392 0.000 1.253 422 L HN -0.036 nan 8.230 nan 0.000 0.452 423 P HA 0.262 nan 4.420 nan 0.000 0.288 423 P C -1.555 175.743 177.300 -0.002 0.000 1.267 423 P CA -0.392 62.784 63.100 0.127 0.000 0.815 423 P CB 0.848 32.632 31.700 0.140 0.000 0.989 424 W N 2.528 123.949 121.300 0.202 0.000 2.864 424 W HA 0.433 5.063 4.660 -0.049 0.000 0.343 424 W C -1.553 175.028 176.519 0.103 0.000 1.109 424 W CA -1.196 56.266 57.345 0.194 0.000 1.192 424 W CB 0.251 29.824 29.460 0.188 0.000 1.426 424 W HN 0.332 nan 8.180 nan 0.000 0.529 425 P HA 0.218 nan 4.420 nan 0.000 0.277 425 P C -1.028 176.329 177.300 0.096 0.000 1.276 425 P CA -0.381 62.958 63.100 0.397 0.000 0.788 425 P CB 0.728 32.597 31.700 0.283 0.000 1.114 426 F N 0.931 120.822 119.950 -0.099 0.000 2.495 426 F HA 0.141 4.639 4.527 -0.048 0.000 0.365 426 F C 0.043 175.553 175.800 -0.483 0.000 1.090 426 F CA 0.220 57.874 58.000 -0.576 0.000 1.235 426 F CB 0.477 39.085 39.000 -0.653 0.000 1.119 426 F HN 0.101 nan 8.300 nan 0.000 0.562 427 Q N 4.637 123.476 119.800 -1.602 0.000 2.365 427 Q HA 0.727 5.038 4.340 -0.049 0.000 0.269 427 Q C -0.160 174.958 176.000 -1.470 0.000 1.061 427 Q CA -0.633 54.446 55.803 -1.206 0.000 0.816 427 Q CB 1.892 30.246 28.738 -0.640 0.000 1.325 427 Q HN 1.061 nan 8.270 nan 0.000 0.446 428 G N 0.364 108.621 108.800 -0.904 0.000 2.341 428 G HA2 0.167 4.098 3.960 -0.049 0.000 0.293 428 G HA3 0.167 4.098 3.960 -0.049 0.000 0.293 428 G C -1.470 173.305 174.900 -0.208 0.000 1.298 428 G CA -0.724 44.060 45.100 -0.526 0.000 0.868 428 G HN 0.347 nan 8.290 nan 0.000 0.540 429 T N 0.944 115.462 114.554 -0.060 0.000 2.770 429 T HA 0.637 4.957 4.350 -0.049 0.000 0.283 429 T C 0.035 174.802 174.700 0.111 0.000 0.988 429 T CA -0.092 62.022 62.100 0.024 0.000 0.957 429 T CB 0.830 69.705 68.868 0.012 0.000 0.930 429 T HN 0.485 nan 8.240 nan 0.000 0.443 430 I N 3.135 123.800 120.570 0.159 0.000 2.378 430 I HA 0.480 4.621 4.170 -0.049 0.000 0.291 430 I C 0.304 176.541 176.117 0.201 0.000 0.992 430 I CA -0.853 60.569 61.300 0.204 0.000 1.154 430 I CB 1.680 39.839 38.000 0.265 0.000 1.315 430 I HN 0.304 nan 8.210 nan 0.000 0.448 431 R N 7.521 128.127 120.500 0.178 0.000 2.310 431 R HA 0.603 4.914 4.340 -0.049 0.000 0.324 431 R C -1.685 174.719 176.300 0.172 0.000 0.955 431 R CA -0.578 55.620 56.100 0.164 0.000 0.830 431 R CB 0.948 31.322 30.300 0.122 0.000 1.154 431 R HN 0.639 nan 8.270 nan 0.000 0.458 432 L N 3.959 125.298 121.223 0.193 0.000 2.295 432 L HA 0.492 4.803 4.340 -0.049 0.000 0.285 432 L C -0.473 176.543 176.870 0.244 0.000 1.035 432 L CA -0.541 54.394 54.840 0.158 0.000 0.806 432 L CB 2.172 44.258 42.059 0.046 0.000 1.214 432 L HN 0.671 nan 8.230 nan 0.000 0.426 433 T N 3.704 118.378 114.554 0.202 0.000 3.011 433 T HA 0.361 4.681 4.350 -0.049 0.000 0.303 433 T C -0.425 174.401 174.700 0.210 0.000 0.997 433 T CA -0.298 61.951 62.100 0.247 0.000 1.007 433 T CB 1.931 70.891 68.868 0.152 0.000 1.017 433 T HN 0.435 nan 8.240 nan 0.000 0.443 434 I N 4.784 125.526 120.570 0.286 0.000 2.281 434 I HA 0.339 4.480 4.170 -0.049 0.000 0.293 434 I C -0.311 175.933 176.117 0.212 0.000 1.085 434 I CA -0.869 60.523 61.300 0.154 0.000 1.257 434 I CB 0.113 38.154 38.000 0.068 0.000 1.430 434 I HN 0.585 nan 8.210 nan 0.000 0.489 435 L N 6.746 128.059 121.223 0.151 0.000 2.559 435 L HA 0.009 4.320 4.340 -0.049 0.000 0.274 435 L C 0.352 177.351 176.870 0.215 0.000 1.205 435 L CA 0.147 55.076 54.840 0.149 0.000 0.907 435 L CB -0.103 41.984 42.059 0.047 0.000 1.153 435 L HN 0.623 nan 8.230 nan 0.000 0.490 436 D N 3.669 124.135 120.400 0.111 0.000 2.343 436 D HA 0.029 4.639 4.640 -0.049 0.000 0.255 436 D C 0.451 176.665 176.300 -0.143 0.000 1.187 436 D CA 0.034 53.903 54.000 -0.218 0.000 0.875 436 D CB 1.056 41.647 40.800 -0.348 0.000 1.136 436 D HN 0.463 nan 8.370 nan 0.000 0.469 437 Q N 1.872 121.581 119.800 -0.152 0.000 2.322 437 Q HA 0.104 4.415 4.340 -0.049 0.000 0.203 437 Q C 0.346 176.281 176.000 -0.110 0.000 0.923 437 Q CA -0.156 55.587 55.803 -0.101 0.000 0.949 437 Q CB 0.303 28.996 28.738 -0.076 0.000 1.039 437 Q HN 0.376 nan 8.270 nan 0.000 0.496 438 S N 1.037 116.648 115.700 -0.149 0.000 2.617 438 S HA -0.003 4.437 4.470 -0.049 0.000 0.255 438 S C 0.348 174.897 174.600 -0.086 0.000 1.318 438 S CA -0.499 57.627 58.200 -0.123 0.000 0.978 438 S CB 0.618 63.728 63.200 -0.149 0.000 0.961 438 S HN 0.292 nan 8.310 nan 0.000 0.582 439 E N -0.129 120.029 120.200 -0.070 0.000 2.459 439 E HA 0.110 4.431 4.350 -0.049 0.000 0.264 439 E C 1.120 177.691 176.600 -0.049 0.000 1.055 439 E CA 0.159 56.528 56.400 -0.052 0.000 0.957 439 E CB 0.331 30.005 29.700 -0.044 0.000 0.952 439 E HN 0.619 nan 8.360 nan 0.000 0.448 440 A N 5.699 128.497 122.820 -0.037 0.000 1.865 440 A HA -0.129 4.161 4.320 -0.049 0.000 0.217 440 A C -0.332 177.235 177.584 -0.029 0.000 1.191 440 A CA 1.507 53.525 52.037 -0.031 0.000 0.623 440 A CB -1.531 17.456 19.000 -0.023 0.000 0.826 440 A HN 0.726 nan 8.150 nan 0.000 0.444 441 P HA -0.073 nan 4.420 nan 0.000 0.222 441 P C 0.782 178.064 177.300 -0.029 0.000 1.147 441 P CA 1.956 65.042 63.100 -0.024 0.000 0.790 441 P CB -0.241 31.446 31.700 -0.022 0.000 0.780 442 V N -4.280 115.611 119.914 -0.039 0.000 3.085 442 V HA 0.376 4.466 4.120 -0.049 0.000 0.345 442 V C 0.655 176.713 176.094 -0.061 0.000 1.397 442 V CA -0.811 61.462 62.300 -0.045 0.000 1.165 442 V CB -0.789 31.005 31.823 -0.048 0.000 1.153 442 V HN -0.185 nan 8.190 nan 0.000 0.495 443 R N 1.504 121.969 120.500 -0.058 0.000 2.491 443 R HA 0.391 4.702 4.340 -0.049 0.000 0.283 443 R C -0.140 176.128 176.300 -0.054 0.000 1.072 443 R CA 0.329 56.386 56.100 -0.072 0.000 1.048 443 R CB 0.488 30.755 30.300 -0.054 0.000 0.983 443 R HN 0.564 nan 8.270 nan 0.000 0.450 444 Q N 2.606 122.363 119.800 -0.073 0.000 2.849 444 Q HA 0.179 4.490 4.340 -0.049 0.000 0.289 444 Q C -0.814 175.220 176.000 0.058 0.000 1.012 444 Q CA -0.537 55.254 55.803 -0.019 0.000 0.899 444 Q CB 0.909 29.633 28.738 -0.023 0.000 1.235 444 Q HN 0.492 nan 8.270 nan 0.000 0.457 445 N N 1.213 119.962 118.700 0.082 0.000 2.344 445 N HA -0.037 4.674 4.740 -0.049 0.000 0.236 445 N C -0.487 175.160 175.510 0.229 0.000 1.279 445 N CA 0.503 53.672 53.050 0.197 0.000 0.882 445 N CB 0.557 39.119 38.487 0.124 0.000 1.110 445 N HN 0.416 nan 8.380 nan 0.000 0.436 446 H N 0.896 120.069 119.070 0.172 0.000 2.638 446 H HA 0.240 4.764 4.556 -0.054 0.000 0.317 446 H C -0.586 174.703 175.328 -0.065 0.000 1.006 446 H CA -0.350 55.686 56.048 -0.020 0.000 1.222 446 H CB 0.607 30.265 29.762 -0.172 0.000 1.419 446 H HN 0.763 nan 8.280 nan 0.000 0.489 447 E N 3.792 123.861 120.200 -0.219 0.000 2.460 447 E HA 0.519 4.840 4.350 -0.049 0.000 0.277 447 E C -1.235 175.253 176.600 -0.187 0.000 1.010 447 E CA -1.043 55.330 56.400 -0.045 0.000 0.838 447 E CB 2.320 32.071 29.700 0.084 0.000 1.448 447 E HN 0.306 nan 8.360 nan 0.000 0.462 448 E N 0.237 120.432 120.200 -0.008 0.000 2.408 448 E HA 0.528 4.848 4.350 -0.049 0.000 0.275 448 E C -0.997 175.661 176.600 0.097 0.000 0.935 448 E CA -0.709 55.645 56.400 -0.076 0.000 0.775 448 E CB 2.447 31.889 29.700 -0.431 0.000 1.277 448 E HN 0.493 nan 8.360 nan 0.000 0.455 449 I N 2.242 122.892 120.570 0.134 0.000 2.533 449 I HA 0.435 4.576 4.170 -0.049 0.000 0.290 449 I C -0.169 176.090 176.117 0.237 0.000 1.056 449 I CA -0.722 60.681 61.300 0.172 0.000 1.057 449 I CB 1.472 39.536 38.000 0.107 0.000 1.240 449 I HN 0.391 nan 8.210 nan 0.000 0.423 450 M N 3.367 123.121 119.600 0.256 0.000 2.550 450 M HA 0.648 5.099 4.480 -0.049 0.000 0.292 450 M C -2.062 174.339 176.300 0.169 0.000 1.221 450 M CA -0.745 54.710 55.300 0.258 0.000 0.873 450 M CB 2.645 35.464 32.600 0.364 0.000 1.727 450 M HN 0.168 nan 8.290 nan 0.000 0.459 451 D N 2.507 122.970 120.400 0.105 0.000 2.193 451 D HA 0.621 5.232 4.640 -0.049 0.000 0.244 451 D C -0.171 176.062 176.300 -0.113 0.000 1.064 451 D CA 0.069 54.057 54.000 -0.020 0.000 0.845 451 D CB 2.030 42.802 40.800 -0.047 0.000 1.148 451 D HN 0.861 nan 8.370 nan 0.000 0.464 452 A N 2.920 125.535 122.820 -0.343 0.000 2.507 452 A HA 0.176 4.467 4.320 -0.049 0.000 0.235 452 A C 0.132 177.374 177.584 -0.569 0.000 1.070 452 A CA 0.217 51.735 52.037 -0.864 0.000 0.768 452 A CB 0.216 18.469 19.000 -1.245 0.000 1.011 452 A HN 0.477 nan 8.150 nan 0.000 0.502 453 K N 2.881 122.981 120.400 -0.499 0.000 2.483 453 K HA 0.311 4.602 4.320 -0.049 0.000 0.256 453 K C -2.084 174.460 176.600 -0.093 0.000 0.961 453 K CA -1.783 54.370 56.287 -0.225 0.000 0.873 453 K CB 2.310 34.688 32.500 -0.204 0.000 1.107 453 K HN 0.470 nan 8.250 nan 0.000 0.432 454 P HA -0.282 nan 4.420 nan 0.000 0.216 454 P C 0.803 178.117 177.300 0.024 0.000 1.150 454 P CA 1.487 64.577 63.100 -0.016 0.000 0.843 454 P CB 0.347 32.018 31.700 -0.048 0.000 0.787 455 E N 0.404 120.596 120.200 -0.013 0.000 2.409 455 E HA -0.090 4.231 4.350 -0.049 0.000 0.198 455 E C 0.678 177.269 176.600 -0.016 0.000 1.024 455 E CA 0.360 56.752 56.400 -0.012 0.000 0.861 455 E CB -0.681 29.002 29.700 -0.028 0.000 0.788 455 E HN 0.340 nan 8.360 nan 0.000 0.521 456 L N 1.578 122.792 121.223 -0.016 0.000 2.292 456 L HA 0.147 4.457 4.340 -0.049 0.000 0.284 456 L C 0.820 177.677 176.870 -0.022 0.000 1.065 456 L CA -0.715 54.093 54.840 -0.054 0.000 0.806 456 L CB 1.011 42.970 42.059 -0.167 0.000 1.175 456 L HN -0.041 nan 8.230 nan 0.000 0.431 457 L N 2.864 124.053 121.223 -0.056 0.000 2.633 457 L HA -0.064 4.246 4.340 -0.049 0.000 0.235 457 L C 2.156 178.954 176.870 -0.121 0.000 1.163 457 L CA 0.940 55.747 54.840 -0.056 0.000 0.859 457 L CB -0.995 41.028 42.059 -0.059 0.000 0.973 457 L HN 0.793 nan 8.230 nan 0.000 0.451 458 A N -1.256 121.427 122.820 -0.228 0.000 2.021 458 A HA 0.072 4.363 4.320 -0.049 0.000 0.216 458 A C 1.695 178.963 177.584 -0.527 0.000 1.163 458 A CA 0.750 52.509 52.037 -0.463 0.000 0.676 458 A CB -0.439 18.179 19.000 -0.637 0.000 0.818 458 A HN 0.387 nan 8.150 nan 0.000 0.453 459 F N -0.519 119.437 119.950 0.009 0.000 2.639 459 F HA 0.287 4.783 4.527 -0.051 0.000 0.302 459 F C 0.798 176.748 175.800 0.249 0.000 1.097 459 F CA -0.422 57.651 58.000 0.122 0.000 1.294 459 F CB 0.282 39.351 39.000 0.115 0.000 1.027 459 F HN 0.092 nan 8.300 nan 0.000 0.550 460 Q N 0.679 120.637 119.800 0.264 0.000 2.256 460 Q HA 0.269 4.580 4.340 -0.049 0.000 0.232 460 Q C 0.337 176.402 176.000 0.108 0.000 0.965 460 Q CA -0.514 55.425 55.803 0.228 0.000 0.908 460 Q CB 0.652 29.427 28.738 0.062 0.000 1.209 460 Q HN 0.115 nan 8.270 nan 0.000 0.489 461 R N 2.870 123.216 120.500 -0.257 0.000 2.458 461 R HA 0.105 4.416 4.340 -0.049 0.000 0.303 461 R C -1.972 174.066 176.300 -0.435 0.000 1.013 461 R CA -1.128 54.385 56.100 -0.979 0.000 1.026 461 R CB 0.089 29.475 30.300 -1.523 0.000 0.948 461 R HN 0.495 nan 8.270 nan 0.000 0.417 462 P HA -0.002 nan 4.420 nan 0.000 0.270 462 P C -0.479 176.723 177.300 -0.164 0.000 1.227 462 P CA 0.018 63.025 63.100 -0.155 0.000 0.788 462 P CB 1.084 32.734 31.700 -0.083 0.000 0.926 463 T N -0.494 113.994 114.554 -0.109 0.000 3.154 463 T HA 0.229 4.549 4.350 -0.049 0.000 0.258 463 T C 0.727 175.386 174.700 -0.069 0.000 0.899 463 T CA 0.061 62.103 62.100 -0.096 0.000 0.908 463 T CB 0.198 69.012 68.868 -0.091 0.000 1.260 463 T HN 0.344 nan 8.240 nan 0.000 0.521 470 G N 0.768 109.313 108.800 -0.425 0.000 2.788 470 G HA2 0.843 4.774 3.960 -0.049 0.000 0.293 470 G HA3 0.843 4.774 3.960 -0.049 0.000 0.293 470 G C -1.672 173.170 174.900 -0.097 0.000 1.305 470 G CA -0.540 44.273 45.100 -0.479 0.000 1.005 470 G HN 0.245 nan 8.290 nan 0.000 0.496 471 F N -0.297 119.570 119.950 -0.137 0.000 2.573 471 F HA 0.694 5.193 4.527 -0.047 0.000 0.316 471 F C 0.313 176.245 175.800 0.219 0.000 1.148 471 F CA 0.277 58.287 58.000 0.017 0.000 0.940 471 F CB 1.903 40.837 39.000 -0.110 0.000 1.214 471 F HN 0.974 nan 8.300 nan 0.000 0.448 472 G N 3.167 111.792 108.800 -0.292 0.000 2.704 472 G HA2 0.309 4.240 3.960 -0.049 0.000 0.118 472 G HA3 0.309 4.240 3.960 -0.049 0.000 0.118 472 G C -2.188 172.285 174.900 -0.711 0.000 1.197 472 G CA -0.448 44.428 45.100 -0.372 0.000 1.152 472 G HN 0.381 nan 8.290 nan 0.000 0.571 473 Y N -0.149 119.961 120.300 -0.317 0.000 2.373 473 Y HA 0.502 5.025 4.550 -0.044 0.000 0.336 473 Y C 1.035 176.788 175.900 -0.244 0.000 0.979 473 Y CA -0.801 57.206 58.100 -0.155 0.000 1.080 473 Y CB 2.297 40.801 38.460 0.072 0.000 1.190 473 Y HN 0.223 nan 8.280 nan 0.000 0.446 474 V N 0.298 120.240 119.914 0.047 0.000 2.591 474 V HA -0.117 3.974 4.120 -0.049 0.000 0.249 474 V C 1.145 177.241 176.094 0.003 0.000 1.053 474 V CA 1.957 64.293 62.300 0.060 0.000 1.068 474 V CB -0.549 31.322 31.823 0.079 0.000 0.689 474 V HN 0.910 nan 8.190 nan 0.000 0.462 475 T N -3.165 111.370 114.554 -0.032 0.000 3.255 475 T HA 0.270 4.591 4.350 -0.049 0.000 0.243 475 T C 0.798 175.580 174.700 0.137 0.000 1.057 475 T CA -0.384 61.611 62.100 -0.175 0.000 1.121 475 T CB -0.230 68.244 68.868 -0.658 0.000 1.104 475 T HN 0.172 nan 8.240 nan 0.000 0.571 476 F N 2.003 121.995 119.950 0.069 0.000 2.069 476 F HA 0.245 4.733 4.527 -0.065 0.000 0.298 476 F C 0.771 176.640 175.800 0.115 0.000 1.113 476 F CA 0.889 58.909 58.000 0.034 0.000 1.214 476 F CB 0.107 39.085 39.000 -0.036 0.000 0.978 476 F HN 0.433 nan 8.300 nan 0.000 0.474 477 M N -0.603 119.063 119.600 0.111 0.000 2.294 477 M HA 0.190 4.641 4.480 -0.049 0.000 0.280 477 M C -1.587 174.666 176.300 -0.078 0.000 1.085 477 M CA -0.677 54.505 55.300 -0.198 0.000 0.969 477 M CB 0.937 33.109 32.600 -0.714 0.000 1.770 477 M HN 0.045 nan 8.290 nan 0.000 0.485 478 H N 3.253 122.151 119.070 -0.285 0.000 2.815 478 H HA 0.212 4.738 4.556 -0.050 0.000 0.350 478 H C 0.605 175.725 175.328 -0.346 0.000 1.080 478 H CA 0.797 56.481 56.048 -0.606 0.000 1.433 478 H CB 0.994 30.336 29.762 -0.699 0.000 1.432 478 H HN 0.823 nan 8.280 nan 0.000 0.592 479 L N 2.649 123.511 121.223 -0.601 0.000 2.042 479 L HA -0.169 4.141 4.340 -0.049 0.000 0.210 479 L C 2.590 179.389 176.870 -0.119 0.000 1.076 479 L CA 1.629 56.299 54.840 -0.282 0.000 0.749 479 L CB -0.389 41.515 42.059 -0.258 0.000 0.893 479 L HN 0.771 nan 8.230 nan 0.000 0.432 480 E N 1.142 121.350 120.200 0.013 0.000 2.130 480 E HA -0.287 4.033 4.350 -0.049 0.000 0.196 480 E C 2.004 178.625 176.600 0.035 0.000 0.998 480 E CA 1.614 58.066 56.400 0.087 0.000 0.806 480 E CB 0.028 29.839 29.700 0.185 0.000 0.738 480 E HN 0.461 nan 8.360 nan 0.000 0.459 481 A N 1.115 123.932 122.820 -0.004 0.000 2.125 481 A HA -0.093 4.198 4.320 -0.049 0.000 0.219 481 A C 2.357 179.947 177.584 0.011 0.000 1.156 481 A CA 0.860 52.885 52.037 -0.021 0.000 0.671 481 A CB -0.547 18.376 19.000 -0.128 0.000 0.794 481 A HN 0.340 nan 8.150 nan 0.000 0.459 482 L N -0.664 120.535 121.223 -0.040 0.000 2.201 482 L HA -0.151 4.160 4.340 -0.049 0.000 0.212 482 L C 2.570 179.557 176.870 0.195 0.000 1.105 482 L CA 1.495 56.373 54.840 0.062 0.000 0.775 482 L CB -0.313 41.745 42.059 -0.003 0.000 0.913 482 L HN 0.610 nan 8.230 nan 0.000 0.440 483 R N -1.184 119.384 120.500 0.113 0.000 2.310 483 R HA -0.013 4.298 4.340 -0.049 0.000 0.202 483 R C 1.466 177.816 176.300 0.084 0.000 0.933 483 R CA 0.175 56.328 56.100 0.087 0.000 1.054 483 R CB -0.072 30.259 30.300 0.051 0.000 0.985 483 R HN 0.127 nan 8.270 nan 0.000 0.489 484 Q N 0.383 120.261 119.800 0.130 0.000 2.360 484 Q HA 0.252 4.563 4.340 -0.049 0.000 0.202 484 Q C -0.448 175.584 176.000 0.054 0.000 0.915 484 Q CA 0.344 56.206 55.803 0.098 0.000 0.943 484 Q CB 0.450 29.260 28.738 0.120 0.000 1.064 484 Q HN 0.160 nan 8.270 nan 0.000 0.511 485 R N -2.795 117.715 120.500 0.018 0.000 2.835 485 R HA 0.350 4.661 4.340 -0.049 0.000 0.271 485 R C -1.071 175.078 176.300 -0.251 0.000 1.013 485 R CA -0.366 55.585 56.100 -0.249 0.000 0.876 485 R CB 0.520 30.405 30.300 -0.691 0.000 1.348 485 R HN -0.180 nan 8.270 nan 0.000 0.453 486 T N 2.151 116.487 114.554 -0.363 0.000 3.389 486 T HA 0.248 4.569 4.350 -0.049 0.000 0.238 486 T C 0.452 175.011 174.700 -0.236 0.000 1.178 486 T CA 0.084 62.055 62.100 -0.216 0.000 1.117 486 T CB -0.592 68.178 68.868 -0.163 0.000 1.177 486 T HN 0.298 nan 8.240 nan 0.000 0.653 487 F N 0.662 120.566 119.950 -0.077 0.000 2.259 487 F HA 0.260 4.721 4.527 -0.111 0.000 0.298 487 F C 1.121 176.824 175.800 -0.162 0.000 1.088 487 F CA 0.373 58.304 58.000 -0.115 0.000 1.358 487 F CB 0.050 38.973 39.000 -0.129 0.000 1.040 487 F HN 0.300 nan 8.300 nan 0.000 0.505 488 I N 1.288 121.880 120.570 0.037 0.000 2.307 488 I HA 0.204 4.345 4.170 -0.049 0.000 0.289 488 I C -0.172 175.924 176.117 -0.035 0.000 1.021 488 I CA -0.342 60.926 61.300 -0.053 0.000 1.224 488 I CB 1.037 39.019 38.000 -0.031 0.000 1.376 488 I HN -0.106 nan 8.210 nan 0.000 0.470 489 K N 6.408 126.778 120.400 -0.050 0.000 2.397 489 K HA 0.235 4.526 4.320 -0.049 0.000 0.253 489 K C -0.889 175.693 176.600 -0.030 0.000 0.932 489 K CA -0.447 55.817 56.287 -0.038 0.000 0.795 489 K CB 1.217 33.689 32.500 -0.047 0.000 1.159 489 K HN 0.540 nan 8.250 nan 0.000 0.424 490 D N 3.616 124.006 120.400 -0.017 0.000 2.699 490 D HA -0.186 4.425 4.640 -0.049 0.000 0.239 490 D C -0.359 175.942 176.300 0.002 0.000 1.136 490 D CA 1.514 55.509 54.000 -0.009 0.000 0.668 490 D CB -0.853 39.940 40.800 -0.013 0.000 1.060 490 D HN 0.974 nan 8.370 nan 0.000 0.429 491 D N -1.246 119.163 120.400 0.014 0.000 2.882 491 D HA -0.204 4.407 4.640 -0.049 0.000 0.229 491 D C -0.878 175.458 176.300 0.060 0.000 1.167 491 D CA 1.828 55.856 54.000 0.046 0.000 0.759 491 D CB -0.622 40.198 40.800 0.034 0.000 1.088 491 D HN 0.425 nan 8.370 nan 0.000 0.425 492 T N -0.086 114.467 114.554 -0.002 0.000 2.912 492 T HA 0.603 4.924 4.350 -0.049 0.000 0.299 492 T C -0.544 174.041 174.700 -0.193 0.000 1.052 492 T CA -0.713 61.356 62.100 -0.051 0.000 0.996 492 T CB 1.973 70.814 68.868 -0.044 0.000 1.070 492 T HN 0.129 nan 8.240 nan 0.000 0.465 493 L N 3.051 124.068 121.223 -0.343 0.000 2.331 493 L HA 0.728 5.038 4.340 -0.049 0.000 0.275 493 L C -1.498 175.169 176.870 -0.338 0.000 1.022 493 L CA -0.700 53.844 54.840 -0.495 0.000 0.812 493 L CB 1.115 42.567 42.059 -1.013 0.000 1.257 493 L HN 0.583 nan 8.230 nan 0.000 0.435 494 L N 5.112 126.188 121.223 -0.244 0.000 2.333 494 L HA 0.624 4.935 4.340 -0.049 0.000 0.280 494 L C -1.118 175.668 176.870 -0.141 0.000 1.004 494 L CA -0.880 53.852 54.840 -0.179 0.000 0.820 494 L CB 1.901 43.897 42.059 -0.104 0.000 1.247 494 L HN 0.269 nan 8.230 nan 0.000 0.416 495 V N 3.374 123.210 119.914 -0.130 0.000 2.409 495 V HA 0.466 4.557 4.120 -0.049 0.000 0.291 495 V C -0.096 176.023 176.094 0.043 0.000 1.020 495 V CA -0.645 61.639 62.300 -0.027 0.000 0.848 495 V CB 1.806 33.636 31.823 0.012 0.000 0.990 495 V HN 0.697 nan 8.190 nan 0.000 0.430 496 R N 3.278 123.806 120.500 0.047 0.000 2.338 496 R HA 0.641 4.952 4.340 -0.049 0.000 0.317 496 R C -1.127 175.223 176.300 0.084 0.000 0.968 496 R CA -0.284 55.838 56.100 0.037 0.000 0.849 496 R CB 1.283 31.601 30.300 0.031 0.000 1.128 496 R HN 0.774 nan 8.270 nan 0.000 0.448 497 C N 4.420 123.770 119.300 0.082 0.000 2.301 497 C HA 0.430 4.860 4.460 -0.049 0.000 0.323 497 C C -0.637 174.445 174.990 0.153 0.000 1.265 497 C CA -0.370 58.739 59.018 0.152 0.000 1.503 497 C CB 0.697 28.577 27.740 0.233 0.000 2.195 497 C HN 0.955 nan 8.230 nan 0.000 0.477 498 E N 4.705 125.001 120.200 0.160 0.000 2.191 498 E HA 0.645 4.966 4.350 -0.049 0.000 0.263 498 E C -1.466 175.233 176.600 0.165 0.000 0.881 498 E CA -0.376 56.113 56.400 0.148 0.000 0.757 498 E CB 1.555 31.319 29.700 0.108 0.000 1.147 498 E HN 0.594 nan 8.360 nan 0.000 0.414 499 V N 3.045 123.067 119.914 0.179 0.000 2.513 499 V HA 0.394 4.484 4.120 -0.049 0.000 0.299 499 V C -0.224 175.952 176.094 0.137 0.000 1.035 499 V CA -0.775 61.632 62.300 0.177 0.000 0.889 499 V CB 1.741 33.682 31.823 0.197 0.000 0.988 499 V HN 0.635 nan 8.190 nan 0.000 0.440 500 S N 2.816 118.579 115.700 0.105 0.000 2.594 500 S HA 0.464 4.904 4.470 -0.049 0.000 0.322 500 S C -0.097 174.483 174.600 -0.033 0.000 1.085 500 S CA -0.426 57.795 58.200 0.035 0.000 1.116 500 S CB 0.611 63.818 63.200 0.011 0.000 0.979 500 S HN 0.823 nan 8.310 nan 0.000 0.465 501 T N 4.894 119.394 114.554 -0.091 0.000 2.817 501 T HA 0.324 4.644 4.350 -0.049 0.000 0.293 501 T C 0.116 174.520 174.700 -0.494 0.000 0.964 501 T CA -0.400 61.507 62.100 -0.323 0.000 1.085 501 T CB 0.568 69.189 68.868 -0.410 0.000 0.921 501 T HN 0.602 nan 8.240 nan 0.000 0.502 502 R N 2.849 123.003 120.500 -0.578 0.000 2.247 502 R HA 0.307 4.618 4.340 -0.049 0.000 0.329 502 R C -0.298 175.772 176.300 -0.383 0.000 1.014 502 R CA -0.470 55.388 56.100 -0.402 0.000 0.907 502 R CB -0.081 30.021 30.300 -0.331 0.000 1.146 502 R HN 0.689 nan 8.270 nan 0.000 0.499 503 F N 0.768 120.680 119.950 -0.064 0.000 2.789 503 F HA 0.086 4.584 4.527 -0.048 0.000 0.300 503 F C 0.504 176.279 175.800 -0.042 0.000 1.132 503 F CA -0.367 57.612 58.000 -0.035 0.000 1.404 503 F CB 0.360 39.357 39.000 -0.003 0.000 1.114 503 F HN 0.439 nan 8.300 nan 0.000 0.584 504 D N 1.041 121.494 120.400 0.089 0.000 2.487 504 D HA -0.007 4.604 4.640 -0.049 0.000 0.243 504 D C 0.842 177.151 176.300 0.016 0.000 1.154 504 D CA 0.332 54.356 54.000 0.041 0.000 0.876 504 D CB 1.133 41.933 40.800 0.000 0.000 1.161 504 D HN -0.007 nan 8.370 nan 0.000 0.478 505 L N 2.798 124.037 121.223 0.028 0.000 2.599 505 L HA 0.043 4.353 4.340 -0.049 0.000 0.230 505 L C 0.784 177.655 176.870 0.001 0.000 1.141 505 L CA 0.708 55.560 54.840 0.019 0.000 0.877 505 L CB -0.589 41.489 42.059 0.032 0.000 1.009 505 L HN 0.288 nan 8.230 nan 0.000 0.447 506 E N 0.000 120.195 120.200 -0.008 0.000 2.725 506 E HA 0.000 4.321 4.350 -0.049 0.000 0.291 506 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 506 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 506 E HN 0.000 nan 8.360 nan 0.000 0.440