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 3cgy_1_A DATA FIRST_RESID 331 DATA SEQUENCE SVLLSRELHP VAPLLDNLIS ALNKVYQRKG VNISMDISPE ISFVGEQNDF DATA SEQUENCE VEVMGNVLDN ACKYCLEFVE ISARQTDDHL HIFVEDDGPG IPXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXVGLAVA REITEQYAGQ IIASDSLLGG ARMEVVFGRQ DATA SEQUENCE HPTQK 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 331 S HA 0.000 nan 4.470 nan 0.000 0.327 331 S C 0.000 174.596 174.600 -0.007 0.000 1.055 331 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 331 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 332 V N 3.185 123.094 119.914 -0.008 0.000 2.675 332 V HA 0.433 4.553 4.120 0.000 0.000 0.266 332 V C -0.326 175.759 176.094 -0.015 0.000 0.974 332 V CA -0.556 61.737 62.300 -0.012 0.000 0.890 332 V CB 1.282 33.098 31.823 -0.013 0.000 1.055 332 V HN 0.526 nan 8.190 nan 0.000 0.477 333 L N 4.312 125.525 121.223 -0.016 0.000 2.476 333 L HA 0.545 4.885 4.340 0.000 0.000 0.264 333 L C -0.615 176.236 176.870 -0.033 0.000 1.224 333 L CA 0.069 54.895 54.840 -0.022 0.000 0.821 333 L CB 1.154 43.201 42.059 -0.021 0.000 1.101 333 L HN 0.486 nan 8.230 nan 0.000 0.488 334 L N 0.510 121.706 121.223 -0.046 0.000 2.582 334 L HA 0.292 4.632 4.340 0.000 0.000 0.257 334 L C -0.679 176.143 176.870 -0.081 0.000 0.974 334 L CA -0.488 54.319 54.840 -0.056 0.000 0.851 334 L CB 2.357 44.386 42.059 -0.049 0.000 1.424 334 L HN 0.464 nan 8.230 nan 0.000 0.412 335 S N 0.457 116.106 115.700 -0.086 0.000 2.610 335 S HA 0.579 5.050 4.470 0.000 0.000 0.273 335 S C -0.328 174.201 174.600 -0.117 0.000 1.274 335 S CA -0.643 57.490 58.200 -0.111 0.000 1.023 335 S CB 1.259 64.397 63.200 -0.103 0.000 0.962 335 S HN 0.408 nan 8.310 nan 0.000 0.523 336 R N 0.942 121.353 120.500 -0.147 0.000 2.668 336 R HA 0.306 4.647 4.340 0.000 0.000 0.279 336 R C -0.439 175.749 176.300 -0.187 0.000 0.976 336 R CA -0.686 55.322 56.100 -0.153 0.000 0.978 336 R CB 0.955 31.153 30.300 -0.169 0.000 1.133 336 R HN 0.621 nan 8.270 nan 0.000 0.484 337 E N 2.555 122.640 120.200 -0.192 0.000 2.351 337 E HA 0.043 4.394 4.350 0.000 0.000 0.266 337 E C -0.599 175.730 176.600 -0.452 0.000 1.031 337 E CA 0.284 56.508 56.400 -0.294 0.000 0.911 337 E CB 0.562 30.142 29.700 -0.200 0.000 0.986 337 E HN 0.193 nan 8.360 nan 0.000 0.446 338 L N 4.838 125.767 121.223 -0.490 0.000 2.294 338 L HA 0.332 4.672 4.340 0.000 0.000 0.283 338 L C -0.559 176.027 176.870 -0.473 0.000 1.015 338 L CA -0.695 53.894 54.840 -0.420 0.000 0.831 338 L CB 0.522 42.432 42.059 -0.249 0.000 1.217 338 L HN 0.523 nan 8.230 nan 0.000 0.420 339 H N 2.628 121.640 119.070 -0.096 0.000 2.458 339 H HA 0.389 4.945 4.556 0.000 0.000 0.330 339 H C -2.375 172.898 175.328 -0.091 0.000 1.111 339 H CA -2.080 53.929 56.048 -0.065 0.000 1.245 339 H CB 0.985 30.729 29.762 -0.030 0.000 1.456 339 H HN 0.341 nan 8.280 nan 0.000 0.488 340 P HA -0.060 nan 4.420 nan 0.000 0.271 340 P C 0.474 177.763 177.300 -0.018 0.000 1.216 340 P CA -0.035 63.064 63.100 -0.002 0.000 0.771 340 P CB 1.157 32.865 31.700 0.014 0.000 0.864 341 V N 3.447 123.331 119.914 -0.050 0.000 2.302 341 V HA -0.205 3.915 4.120 0.000 0.000 0.243 341 V C 2.371 178.520 176.094 0.092 0.000 1.036 341 V CA 2.329 64.613 62.300 -0.027 0.000 1.020 341 V CB -1.588 30.229 31.823 -0.011 0.000 0.657 341 V HN 0.637 nan 8.190 nan 0.000 0.453 342 A N 0.769 123.633 122.820 0.073 0.000 1.929 342 A HA -0.258 4.062 4.320 0.000 0.000 0.221 342 A C 0.551 178.178 177.584 0.072 0.000 1.211 342 A CA 2.835 54.917 52.037 0.075 0.000 0.657 342 A CB -2.128 16.906 19.000 0.057 0.000 0.827 342 A HN 0.541 nan 8.150 nan 0.000 0.462 343 P HA -0.088 nan 4.420 nan 0.000 0.215 343 P C 1.497 178.837 177.300 0.067 0.000 1.157 343 P CA 0.759 63.892 63.100 0.055 0.000 0.863 343 P CB -0.150 31.578 31.700 0.047 0.000 0.787 344 L N -1.497 119.781 121.223 0.092 0.000 2.187 344 L HA -0.151 4.189 4.340 0.000 0.000 0.213 344 L C 2.096 179.034 176.870 0.115 0.000 1.100 344 L CA 1.308 56.221 54.840 0.122 0.000 0.765 344 L CB -0.614 41.574 42.059 0.216 0.000 0.904 344 L HN 0.049 nan 8.230 nan 0.000 0.437 345 L N -1.368 119.925 121.223 0.116 0.000 2.463 345 L HA -0.052 4.289 4.340 0.000 0.000 0.219 345 L C 2.021 178.920 176.870 0.048 0.000 1.088 345 L CA 0.138 55.019 54.840 0.068 0.000 0.849 345 L CB -0.267 41.840 42.059 0.080 0.000 1.012 345 L HN 0.157 nan 8.230 nan 0.000 0.468 346 D N 1.697 122.129 120.400 0.053 0.000 2.092 346 D HA -0.244 4.397 4.640 0.000 0.000 0.193 346 D C 1.648 177.968 176.300 0.033 0.000 0.994 346 D CA 1.988 56.013 54.000 0.042 0.000 0.828 346 D CB -0.034 40.791 40.800 0.041 0.000 0.963 346 D HN 0.440 nan 8.370 nan 0.000 0.450 347 N N -0.436 118.282 118.700 0.030 0.000 2.515 347 N HA -0.054 4.686 4.740 0.000 0.000 0.185 347 N C 1.796 177.316 175.510 0.016 0.000 1.109 347 N CA 0.363 53.426 53.050 0.021 0.000 0.903 347 N CB -0.236 38.262 38.487 0.018 0.000 0.969 347 N HN 0.325 nan 8.380 nan 0.000 0.450 348 L N -0.379 120.854 121.223 0.016 0.000 2.298 348 L HA 0.272 4.612 4.340 0.000 0.000 0.209 348 L C 1.881 178.761 176.870 0.017 0.000 1.084 348 L CA 0.354 55.198 54.840 0.007 0.000 0.816 348 L CB -0.013 42.039 42.059 -0.011 0.000 0.967 348 L HN 0.158 nan 8.230 nan 0.000 0.460 349 I N -0.937 119.647 120.570 0.024 0.000 2.163 349 I HA -0.292 3.878 4.170 0.000 0.000 0.240 349 I C 2.521 178.660 176.117 0.037 0.000 1.081 349 I CA 1.213 62.533 61.300 0.033 0.000 1.353 349 I CB -0.268 37.754 38.000 0.037 0.000 1.054 349 I HN 0.159 nan 8.210 nan 0.000 0.407 350 S N 0.938 116.656 115.700 0.030 0.000 2.368 350 S HA -0.312 4.159 4.470 0.000 0.000 0.226 350 S C 2.248 176.862 174.600 0.023 0.000 1.044 350 S CA 1.722 59.938 58.200 0.025 0.000 1.062 350 S CB -0.616 62.595 63.200 0.019 0.000 0.931 350 S HN 0.578 nan 8.310 nan 0.000 0.440 351 A N 1.548 124.380 122.820 0.019 0.000 1.883 351 A HA -0.082 4.239 4.320 0.000 0.000 0.217 351 A C 2.086 179.686 177.584 0.026 0.000 1.186 351 A CA 1.334 53.378 52.037 0.012 0.000 0.624 351 A CB -0.734 18.270 19.000 0.006 0.000 0.822 351 A HN 0.372 nan 8.150 nan 0.000 0.444 352 L N -0.006 121.254 121.223 0.062 0.000 2.017 352 L HA -0.180 4.160 4.340 0.000 0.000 0.208 352 L C 2.113 179.077 176.870 0.157 0.000 1.073 352 L CA 2.135 57.062 54.840 0.146 0.000 0.745 352 L CB -2.007 40.145 42.059 0.156 0.000 0.894 352 L HN 0.485 nan 8.230 nan 0.000 0.432 353 N N -0.162 118.594 118.700 0.095 0.000 2.069 353 N HA -0.263 4.477 4.740 0.000 0.000 0.196 353 N C 1.750 177.290 175.510 0.050 0.000 1.024 353 N CA 1.888 54.982 53.050 0.074 0.000 0.869 353 N CB -0.004 38.509 38.487 0.043 0.000 1.035 353 N HN 0.312 nan 8.380 nan 0.000 0.434 354 K N -0.400 120.009 120.400 0.015 0.000 2.097 354 K HA -0.009 4.311 4.320 0.000 0.000 0.205 354 K C 1.763 178.316 176.600 -0.079 0.000 1.050 354 K CA 0.800 57.072 56.287 -0.024 0.000 0.938 354 K CB -0.021 32.462 32.500 -0.028 0.000 0.718 354 K HN 0.021 nan 8.250 nan 0.000 0.442 355 V N 0.273 120.107 119.914 -0.133 0.000 2.759 355 V HA -0.194 3.927 4.120 0.000 0.000 0.256 355 V C 0.717 176.455 176.094 -0.594 0.000 1.080 355 V CA 1.493 63.566 62.300 -0.378 0.000 1.101 355 V CB -0.424 31.101 31.823 -0.498 0.000 0.698 355 V HN 0.298 nan 8.190 nan 0.000 0.477 356 Y N -0.665 119.614 120.300 -0.034 0.000 2.715 356 Y HA 0.188 4.738 4.550 0.000 0.000 0.255 356 Y C 1.984 177.858 175.900 -0.042 0.000 1.139 356 Y CA -0.465 57.611 58.100 -0.041 0.000 1.151 356 Y CB -0.140 38.293 38.460 -0.046 0.000 1.201 356 Y HN 0.309 nan 8.280 nan 0.000 0.556 357 Q N -0.128 119.703 119.800 0.052 0.000 2.170 357 Q HA -0.143 4.197 4.340 0.000 0.000 0.203 357 Q C 1.587 177.596 176.000 0.015 0.000 0.976 357 Q CA 1.000 56.819 55.803 0.026 0.000 0.858 357 Q CB -0.116 28.624 28.738 0.002 0.000 0.907 357 Q HN 0.246 nan 8.270 nan 0.000 0.433 358 R N 1.506 122.011 120.500 0.010 0.000 2.091 358 R HA -0.109 4.231 4.340 0.000 0.000 0.238 358 R C 2.109 178.416 176.300 0.013 0.000 1.136 358 R CA 1.786 57.887 56.100 0.003 0.000 0.959 358 R CB -0.524 29.772 30.300 -0.007 0.000 0.856 358 R HN 0.406 nan 8.270 nan 0.000 0.437 359 K N -0.352 120.075 120.400 0.045 0.000 2.148 359 K HA -0.113 4.207 4.320 0.000 0.000 0.204 359 K C 0.788 177.379 176.600 -0.017 0.000 1.050 359 K CA 1.566 57.870 56.287 0.029 0.000 0.942 359 K CB 0.052 32.596 32.500 0.074 0.000 0.724 359 K HN 0.377 nan 8.250 nan 0.000 0.446 360 G N 0.140 108.931 108.800 -0.016 0.000 2.134 360 G HA2 -0.184 3.777 3.960 0.000 0.000 0.209 360 G HA3 -0.184 3.777 3.960 0.000 0.000 0.209 360 G C -0.182 174.649 174.900 -0.114 0.000 0.993 360 G CA 0.050 45.114 45.100 -0.061 0.000 0.669 360 G HN 0.167 nan 8.290 nan 0.000 0.519 361 V N 0.773 120.636 119.914 -0.084 0.000 2.493 361 V HA 0.204 4.324 4.120 0.000 0.000 0.292 361 V C 0.680 176.710 176.094 -0.106 0.000 1.016 361 V CA 0.273 62.498 62.300 -0.124 0.000 1.097 361 V CB 0.736 32.504 31.823 -0.091 0.000 0.947 361 V HN 0.419 nan 8.190 nan 0.000 0.479 362 N N 4.823 123.420 118.700 -0.172 0.000 2.425 362 N HA 0.582 5.322 4.740 0.000 0.000 0.268 362 N C -0.780 174.780 175.510 0.084 0.000 0.991 362 N CA -0.323 52.701 53.050 -0.043 0.000 0.931 362 N CB 1.202 39.658 38.487 -0.051 0.000 1.130 362 N HN 0.583 nan 8.380 nan 0.000 0.493 363 I N 1.423 122.044 120.570 0.085 0.000 2.406 363 I HA 0.399 4.569 4.170 0.000 0.000 0.290 363 I C -0.324 175.850 176.117 0.096 0.000 0.999 363 I CA -0.663 60.692 61.300 0.091 0.000 1.124 363 I CB 1.458 39.492 38.000 0.057 0.000 1.289 363 I HN 0.456 nan 8.210 nan 0.000 0.441 364 S N 6.638 122.398 115.700 0.100 0.000 2.568 364 S HA 0.841 5.311 4.470 0.000 0.000 0.293 364 S C -0.650 173.991 174.600 0.069 0.000 1.089 364 S CA -0.873 57.375 58.200 0.079 0.000 0.945 364 S CB 2.666 65.910 63.200 0.073 0.000 1.077 364 S HN 0.696 nan 8.310 nan 0.000 0.485 365 M N 1.996 121.634 119.600 0.062 0.000 2.501 365 M HA 0.496 4.976 4.480 0.000 0.000 0.293 365 M C -2.320 174.018 176.300 0.062 0.000 1.192 365 M CA -0.266 55.074 55.300 0.067 0.000 0.886 365 M CB 2.206 34.846 32.600 0.067 0.000 1.710 365 M HN 0.797 nan 8.290 nan 0.000 0.457 366 D N 5.675 126.117 120.400 0.070 0.000 2.468 366 D HA 0.396 5.036 4.640 0.000 0.000 0.272 366 D C -1.654 174.692 176.300 0.076 0.000 1.221 366 D CA -0.017 54.021 54.000 0.063 0.000 0.860 366 D CB 0.508 41.340 40.800 0.054 0.000 1.190 366 D HN 0.626 nan 8.370 nan 0.000 0.509 367 I N 1.977 122.592 120.570 0.074 0.000 2.436 367 I HA 0.165 4.335 4.170 0.000 0.000 0.289 367 I C 0.821 176.978 176.117 0.065 0.000 1.010 367 I CA -0.849 60.500 61.300 0.082 0.000 1.098 367 I CB 1.998 40.053 38.000 0.093 0.000 1.266 367 I HN 0.148 nan 8.210 nan 0.000 0.434 368 S N 6.810 122.548 115.700 0.063 0.000 2.573 368 S HA 0.181 4.651 4.470 0.000 0.000 0.277 368 S C -1.369 173.258 174.600 0.044 0.000 1.346 368 S CA -0.821 57.409 58.200 0.049 0.000 1.034 368 S CB 0.503 63.732 63.200 0.048 0.000 0.879 368 S HN 0.571 nan 8.310 nan 0.000 0.528 369 P HA -0.076 nan 4.420 nan 0.000 0.230 369 P C 0.479 177.791 177.300 0.021 0.000 1.158 369 P CA 0.907 64.023 63.100 0.028 0.000 0.769 369 P CB -0.065 31.649 31.700 0.023 0.000 0.807 370 E N -0.147 120.067 120.200 0.023 0.000 2.299 370 E HA 0.069 4.419 4.350 0.000 0.000 0.193 370 E C 1.011 177.622 176.600 0.017 0.000 0.998 370 E CA 0.027 56.437 56.400 0.017 0.000 0.851 370 E CB -0.478 29.234 29.700 0.021 0.000 0.795 370 E HN 0.272 nan 8.360 nan 0.000 0.492 371 I N 2.562 123.149 120.570 0.030 0.000 2.618 371 I HA 0.013 4.184 4.170 0.000 0.000 0.284 371 I C 0.269 176.388 176.117 0.003 0.000 1.146 371 I CA -0.062 61.258 61.300 0.033 0.000 1.425 371 I CB 0.482 38.519 38.000 0.061 0.000 1.383 371 I HN 0.132 nan 8.210 nan 0.000 0.562 372 S N 6.206 121.897 115.700 -0.014 0.000 2.685 372 S HA 0.671 5.141 4.470 0.000 0.000 0.282 372 S C -0.966 173.597 174.600 -0.062 0.000 1.159 372 S CA -0.844 57.322 58.200 -0.057 0.000 0.833 372 S CB 2.361 65.522 63.200 -0.065 0.000 1.151 372 S HN 0.402 nan 8.310 nan 0.000 0.485 373 F N 0.903 120.652 119.950 -0.336 0.000 2.546 373 F HA 0.780 5.308 4.527 0.000 0.000 0.320 373 F C -1.382 174.286 175.800 -0.220 0.000 1.076 373 F CA -0.983 56.772 58.000 -0.408 0.000 0.928 373 F CB 1.835 40.306 39.000 -0.882 0.000 1.189 373 F HN 0.544 nan 8.300 nan 0.000 0.465 374 V N 4.850 124.115 119.914 -1.082 0.000 2.495 374 V HA 0.931 5.051 4.120 0.000 0.000 0.298 374 V C 0.196 175.606 176.094 -1.139 0.000 1.031 374 V CA 0.029 61.839 62.300 -0.817 0.000 0.871 374 V CB 0.491 32.068 31.823 -0.411 0.000 0.988 374 V HN 1.316 nan 8.190 nan 0.000 0.432 375 G N 3.947 112.395 108.800 -0.587 0.000 2.331 375 G HA2 0.058 4.018 3.960 0.000 0.000 0.479 375 G HA3 0.058 4.018 3.960 0.000 0.000 0.479 375 G C -0.692 174.274 174.900 0.111 0.000 1.262 375 G CA -0.523 44.457 45.100 -0.199 0.000 1.029 375 G HN 0.878 nan 8.290 nan 0.000 0.487 376 E N 0.580 120.983 120.200 0.338 0.000 2.161 376 E HA 0.229 4.579 4.350 0.000 0.000 0.263 376 E C 1.683 178.494 176.600 0.351 0.000 1.185 376 E CA 0.822 57.408 56.400 0.311 0.000 0.938 376 E CB 0.582 30.439 29.700 0.262 0.000 1.023 376 E HN 0.621 nan 8.360 nan 0.000 0.433 377 Q N 4.087 123.968 119.800 0.136 0.000 2.290 377 Q HA -0.337 4.003 4.340 0.000 0.000 0.211 377 Q C 0.690 176.694 176.000 0.007 0.000 0.991 377 Q CA 1.833 57.591 55.803 -0.075 0.000 0.893 377 Q CB 0.068 28.404 28.738 -0.671 0.000 0.913 377 Q HN 0.548 nan 8.270 nan 0.000 0.428 378 N N 0.334 119.055 118.700 0.035 0.000 2.300 378 N HA -0.098 4.643 4.740 0.000 0.000 0.179 378 N C 0.993 176.521 175.510 0.030 0.000 1.016 378 N CA 1.174 54.239 53.050 0.024 0.000 0.876 378 N CB -0.055 38.451 38.487 0.031 0.000 0.979 378 N HN 0.337 nan 8.380 nan 0.000 0.432 379 D N 0.568 121.022 120.400 0.089 0.000 2.117 379 D HA -0.121 4.519 4.640 0.000 0.000 0.198 379 D C 1.692 177.918 176.300 -0.122 0.000 0.982 379 D CA 0.472 54.508 54.000 0.060 0.000 0.828 379 D CB -0.469 40.457 40.800 0.209 0.000 0.967 379 D HN 0.129 nan 8.370 nan 0.000 0.464 380 F N 1.897 121.542 119.950 -0.508 0.000 2.025 380 F HA -0.256 4.271 4.527 0.000 0.000 0.297 380 F C 2.327 177.892 175.800 -0.392 0.000 1.132 380 F CA 1.196 58.678 58.000 -0.863 0.000 1.191 380 F CB -0.641 37.624 39.000 -1.225 0.000 0.963 380 F HN -0.216 nan 8.300 nan 0.000 0.481 381 V N 0.228 120.016 119.914 -0.209 0.000 2.453 381 V HA -0.316 3.804 4.120 0.000 0.000 0.252 381 V C 2.384 178.370 176.094 -0.180 0.000 1.068 381 V CA 2.289 64.468 62.300 -0.202 0.000 1.070 381 V CB -0.749 31.037 31.823 -0.062 0.000 0.664 381 V HN 0.443 nan 8.190 nan 0.000 0.461 382 E N -0.427 119.695 120.200 -0.129 0.000 2.112 382 E HA -0.120 4.231 4.350 0.000 0.000 0.190 382 E C 2.230 178.772 176.600 -0.096 0.000 0.979 382 E CA 0.990 57.342 56.400 -0.080 0.000 0.814 382 E CB 0.177 29.860 29.700 -0.029 0.000 0.762 382 E HN 0.461 nan 8.360 nan 0.000 0.460 383 V N 1.138 120.974 119.914 -0.130 0.000 2.283 383 V HA -0.237 3.883 4.120 0.000 0.000 0.243 383 V C 2.252 178.242 176.094 -0.173 0.000 1.039 383 V CA 1.247 63.484 62.300 -0.105 0.000 1.016 383 V CB -0.256 31.563 31.823 -0.006 0.000 0.650 383 V HN 0.375 nan 8.190 nan 0.000 0.449 384 M N 0.484 119.884 119.600 -0.334 0.000 2.632 384 M HA 0.002 4.482 4.480 0.000 0.000 0.256 384 M C 1.974 178.151 176.300 -0.206 0.000 1.080 384 M CA 1.311 56.400 55.300 -0.351 0.000 1.084 384 M CB -1.711 30.489 32.600 -0.667 0.000 1.439 384 M HN 0.425 nan 8.290 nan 0.000 0.509 385 G N -0.141 108.564 108.800 -0.157 0.000 2.441 385 G HA2 -0.169 3.792 3.960 0.000 0.000 0.212 385 G HA3 -0.169 3.792 3.960 0.000 0.000 0.212 385 G C 1.512 176.382 174.900 -0.050 0.000 1.164 385 G CA 0.293 45.342 45.100 -0.085 0.000 0.811 385 G HN 0.392 nan 8.290 nan 0.000 0.535 386 N N 0.738 119.405 118.700 -0.054 0.000 2.084 386 N HA -0.110 4.630 4.740 0.000 0.000 0.190 386 N C 2.217 177.714 175.510 -0.021 0.000 1.030 386 N CA 1.448 54.481 53.050 -0.027 0.000 0.849 386 N CB -0.409 38.061 38.487 -0.029 0.000 1.012 386 N HN 0.132 nan 8.380 nan 0.000 0.423 387 V N 0.983 120.869 119.914 -0.047 0.000 2.323 387 V HA -0.109 4.011 4.120 0.000 0.000 0.244 387 V C 2.445 178.525 176.094 -0.023 0.000 1.041 387 V CA 1.054 63.333 62.300 -0.036 0.000 1.025 387 V CB -0.428 31.356 31.823 -0.065 0.000 0.656 387 V HN 0.285 nan 8.190 nan 0.000 0.451 388 L N 0.011 121.211 121.223 -0.040 0.000 2.141 388 L HA -0.189 4.151 4.340 0.000 0.000 0.209 388 L C 2.308 179.166 176.870 -0.020 0.000 1.094 388 L CA 1.890 56.713 54.840 -0.027 0.000 0.763 388 L CB -0.517 41.522 42.059 -0.033 0.000 0.908 388 L HN 0.434 nan 8.230 nan 0.000 0.437 389 D N 0.082 120.481 120.400 -0.002 0.000 2.084 389 D HA -0.238 4.403 4.640 0.000 0.000 0.194 389 D C 1.993 178.272 176.300 -0.035 0.000 0.990 389 D CA 1.325 55.339 54.000 0.023 0.000 0.826 389 D CB -0.064 40.771 40.800 0.058 0.000 0.971 389 D HN 0.103 nan 8.370 nan 0.000 0.453 390 N N -0.476 118.228 118.700 0.007 0.000 2.149 390 N HA -0.205 4.535 4.740 0.000 0.000 0.188 390 N C 1.704 177.261 175.510 0.079 0.000 1.019 390 N CA 1.236 54.320 53.050 0.058 0.000 0.857 390 N CB -0.117 38.447 38.487 0.129 0.000 0.997 390 N HN 0.269 nan 8.380 nan 0.000 0.426 391 A N 0.687 123.525 122.820 0.030 0.000 1.858 391 A HA -0.154 4.166 4.320 0.000 0.000 0.216 391 A C 2.743 180.289 177.584 -0.063 0.000 1.190 391 A CA 1.343 53.396 52.037 0.027 0.000 0.617 391 A CB -1.042 17.964 19.000 0.009 0.000 0.827 391 A HN 0.532 nan 8.150 nan 0.000 0.443 392 C N -0.536 118.649 119.300 -0.193 0.000 2.411 392 C HA -0.095 4.365 4.460 0.000 0.000 0.279 392 C C 2.728 177.411 174.990 -0.512 0.000 1.288 392 C CA 1.306 60.080 59.018 -0.405 0.000 1.764 392 C CB -1.108 26.224 27.740 -0.680 0.000 1.974 392 C HN 0.599 nan 8.230 nan 0.000 0.498 393 K N -0.295 119.829 120.400 -0.460 0.000 2.001 393 K HA -0.112 4.209 4.320 0.000 0.000 0.208 393 K C 1.672 178.038 176.600 -0.390 0.000 1.048 393 K CA 1.625 57.639 56.287 -0.456 0.000 0.932 393 K CB -0.364 31.827 32.500 -0.515 0.000 0.715 393 K HN 0.574 nan 8.250 nan 0.000 0.437 394 Y N 0.968 121.209 120.300 -0.098 0.000 2.561 394 Y HA -0.081 4.469 4.550 0.000 0.000 0.291 394 Y C 1.726 177.593 175.900 -0.056 0.000 1.141 394 Y CA -0.330 57.734 58.100 -0.060 0.000 1.303 394 Y CB -0.467 37.968 38.460 -0.041 0.000 1.015 394 Y HN 0.212 nan 8.280 nan 0.000 0.547 395 C N -0.916 118.402 119.300 0.030 0.000 2.633 395 C HA 0.236 4.696 4.460 0.000 0.000 0.345 395 C C 1.747 176.726 174.990 -0.017 0.000 1.384 395 C CA -1.110 57.916 59.018 0.014 0.000 2.418 395 C CB 0.310 28.041 27.740 -0.016 0.000 2.425 395 C HN 0.494 nan 8.230 nan 0.000 0.705 396 L N 0.598 121.817 121.223 -0.007 0.000 2.185 396 L HA 0.266 4.606 4.340 0.000 0.000 0.198 396 L C 2.194 179.005 176.870 -0.098 0.000 1.079 396 L CA 2.358 57.181 54.840 -0.029 0.000 0.780 396 L CB -0.502 41.562 42.059 0.008 0.000 0.955 396 L HN 0.999 nan 8.230 nan 0.000 0.462 397 E N -3.303 116.804 120.200 -0.155 0.000 2.614 397 E HA 0.102 4.452 4.350 0.000 0.000 0.192 397 E C -0.415 175.852 176.600 -0.555 0.000 0.930 397 E CA -0.301 55.881 56.400 -0.364 0.000 1.346 397 E CB -0.243 29.162 29.700 -0.493 0.000 1.252 397 E HN 0.193 nan 8.360 nan 0.000 0.647 398 F N 1.127 121.070 119.950 -0.012 0.000 2.520 398 F HA 0.624 5.151 4.527 0.000 0.000 0.322 398 F C -0.638 175.157 175.800 -0.009 0.000 1.103 398 F CA -1.238 56.758 58.000 -0.007 0.000 0.926 398 F CB 2.455 41.454 39.000 -0.001 0.000 1.154 398 F HN -0.204 nan 8.300 nan 0.000 0.453 399 V N 2.884 122.933 119.914 0.226 0.000 2.623 399 V HA 0.390 4.510 4.120 0.000 0.000 0.304 399 V C -0.859 175.307 176.094 0.119 0.000 1.054 399 V CA -0.767 61.605 62.300 0.121 0.000 0.882 399 V CB 1.851 33.708 31.823 0.057 0.000 1.002 399 V HN 0.583 nan 8.190 nan 0.000 0.424 400 E N 4.609 124.863 120.200 0.090 0.000 2.171 400 E HA 0.650 5.000 4.350 0.000 0.000 0.271 400 E C -1.094 175.556 176.600 0.083 0.000 0.916 400 E CA -0.407 56.037 56.400 0.073 0.000 0.774 400 E CB 2.886 32.613 29.700 0.044 0.000 1.128 400 E HN 0.554 nan 8.360 nan 0.000 0.403 401 I N 1.592 122.214 120.570 0.086 0.000 2.545 401 I HA 0.376 4.546 4.170 0.000 0.000 0.292 401 I C -0.068 176.125 176.117 0.126 0.000 1.040 401 I CA -0.568 60.794 61.300 0.104 0.000 1.068 401 I CB 1.901 39.949 38.000 0.080 0.000 1.251 401 I HN 0.475 nan 8.210 nan 0.000 0.424 402 S N 4.005 119.815 115.700 0.183 0.000 2.588 402 S HA 0.958 5.428 4.470 0.000 0.000 0.269 402 S C -1.203 173.565 174.600 0.281 0.000 1.157 402 S CA -0.728 57.601 58.200 0.216 0.000 0.824 402 S CB 2.303 65.633 63.200 0.217 0.000 1.126 402 S HN 0.961 nan 8.310 nan 0.000 0.464 403 A N 0.605 123.581 122.820 0.260 0.000 2.606 403 A HA 0.948 5.268 4.320 0.000 0.000 0.293 403 A C -1.216 176.519 177.584 0.253 0.000 1.082 403 A CA -0.848 51.311 52.037 0.204 0.000 0.685 403 A CB 1.734 20.816 19.000 0.137 0.000 1.284 403 A HN 0.802 nan 8.150 nan 0.000 0.408 404 R N 0.162 120.817 120.500 0.259 0.000 2.725 404 R HA 0.624 4.965 4.340 0.000 0.000 0.277 404 R C -1.129 175.339 176.300 0.279 0.000 0.987 404 R CA -0.310 55.955 56.100 0.275 0.000 0.901 404 R CB 2.099 32.600 30.300 0.336 0.000 1.207 404 R HN 0.811 nan 8.270 nan 0.000 0.463 405 Q N 0.270 120.205 119.800 0.225 0.000 2.333 405 Q HA 0.369 4.710 4.340 0.000 0.000 0.267 405 Q C -0.056 176.074 176.000 0.216 0.000 1.012 405 Q CA -0.368 55.560 55.803 0.208 0.000 0.824 405 Q CB 2.114 30.930 28.738 0.130 0.000 1.290 405 Q HN 0.890 nan 8.270 nan 0.000 0.449 406 T N -0.370 114.332 114.554 0.246 0.000 3.507 406 T HA 0.228 4.579 4.350 0.000 0.000 0.197 406 T C 0.252 175.044 174.700 0.153 0.000 0.847 406 T CA 0.605 62.834 62.100 0.216 0.000 1.531 406 T CB 0.215 69.261 68.868 0.296 0.000 1.834 406 T HN 0.516 nan 8.240 nan 0.000 0.433 407 D N 0.044 120.534 120.400 0.150 0.000 2.548 407 D HA 0.130 4.771 4.640 0.000 0.000 0.223 407 D C 0.343 176.678 176.300 0.059 0.000 1.346 407 D CA 0.134 54.194 54.000 0.100 0.000 1.318 407 D CB 0.360 41.210 40.800 0.084 0.000 1.669 407 D HN 0.282 nan 8.370 nan 0.000 0.416 408 D N 0.104 120.498 120.400 -0.010 0.000 2.431 408 D HA 0.128 4.768 4.640 0.000 0.000 0.213 408 D C -0.075 175.956 176.300 -0.448 0.000 1.130 408 D CA 0.267 54.151 54.000 -0.192 0.000 0.834 408 D CB 0.932 41.575 40.800 -0.262 0.000 0.985 408 D HN 0.274 nan 8.370 nan 0.000 0.504 409 H N 0.433 119.539 119.070 0.060 0.000 2.679 409 H HA 0.385 4.941 4.556 0.000 0.000 0.360 409 H C -0.971 174.317 175.328 -0.067 0.000 1.105 409 H CA -0.781 55.256 56.048 -0.018 0.000 1.196 409 H CB 2.753 32.469 29.762 -0.076 0.000 1.636 409 H HN -0.059 nan 8.280 nan 0.000 0.531 410 L N 3.755 125.005 121.223 0.046 0.000 2.313 410 L HA 0.314 4.654 4.340 0.000 0.000 0.283 410 L C -0.777 176.021 176.870 -0.120 0.000 1.013 410 L CA -0.358 54.527 54.840 0.076 0.000 0.816 410 L CB 0.855 43.073 42.059 0.265 0.000 1.236 410 L HN 0.563 nan 8.230 nan 0.000 0.419 411 H N 6.729 125.841 119.070 0.070 0.000 2.511 411 H HA 0.484 5.040 4.556 0.000 0.000 0.328 411 H C -0.817 174.267 175.328 -0.406 0.000 1.044 411 H CA -0.583 55.342 56.048 -0.205 0.000 1.212 411 H CB 1.742 31.360 29.762 -0.241 0.000 1.428 411 H HN 0.405 nan 8.280 nan 0.000 0.483 412 I N 4.706 125.056 120.570 -0.366 0.000 2.389 412 I HA 0.223 4.393 4.170 0.000 0.000 0.288 412 I C -0.298 175.532 176.117 -0.479 0.000 0.999 412 I CA -0.620 60.504 61.300 -0.293 0.000 1.129 412 I CB 0.718 38.716 38.000 -0.003 0.000 1.288 412 I HN 0.358 nan 8.210 nan 0.000 0.444 413 F N 5.386 125.392 119.950 0.094 0.000 2.411 413 F HA 0.524 5.051 4.527 0.001 0.000 0.352 413 F C 0.231 176.054 175.800 0.037 0.000 1.123 413 F CA -0.985 57.047 58.000 0.054 0.000 1.044 413 F CB 1.794 40.821 39.000 0.046 0.000 1.135 413 F HN 0.021 nan 8.300 nan 0.000 0.461 414 V N 3.444 123.468 119.914 0.184 0.000 2.349 414 V HA 0.310 4.430 4.120 0.000 0.000 0.284 414 V C -0.517 175.633 176.094 0.095 0.000 1.014 414 V CA -0.794 61.570 62.300 0.108 0.000 0.826 414 V CB 1.122 32.975 31.823 0.050 0.000 1.009 414 V HN 0.794 nan 8.190 nan 0.000 0.431 415 E N 2.856 123.108 120.200 0.086 0.000 2.227 415 E HA 0.776 5.126 4.350 0.000 0.000 0.268 415 E C -1.478 175.159 176.600 0.060 0.000 0.907 415 E CA -0.922 55.515 56.400 0.061 0.000 0.786 415 E CB 2.734 32.460 29.700 0.043 0.000 1.191 415 E HN 0.703 nan 8.360 nan 0.000 0.411 416 D N -0.070 120.364 120.400 0.056 0.000 2.523 416 D HA 0.165 4.806 4.640 0.000 0.000 0.236 416 D C -0.312 176.032 176.300 0.073 0.000 1.094 416 D CA -0.795 53.249 54.000 0.073 0.000 0.942 416 D CB 1.353 42.192 40.800 0.065 0.000 1.447 416 D HN 0.438 nan 8.370 nan 0.000 0.479 417 D N -0.193 120.271 120.400 0.106 0.000 2.342 417 D HA 0.179 4.820 4.640 0.000 0.000 0.221 417 D C 0.706 177.054 176.300 0.079 0.000 1.101 417 D CA -0.447 53.614 54.000 0.103 0.000 0.837 417 D CB -0.253 40.657 40.800 0.183 0.000 0.938 417 D HN 0.452 nan 8.370 nan 0.000 0.508 418 G N 0.572 109.413 108.800 0.069 0.000 2.580 418 G HA2 0.411 4.372 3.960 0.000 0.000 0.278 418 G HA3 0.411 4.372 3.960 0.000 0.000 0.278 418 G C -2.548 172.384 174.900 0.053 0.000 1.212 418 G CA -1.236 43.902 45.100 0.063 0.000 0.939 418 G HN -0.009 nan 8.290 nan 0.000 0.513 419 P HA 0.134 nan 4.420 nan 0.000 0.267 419 P C 0.634 177.942 177.300 0.013 0.000 1.201 419 P CA 0.433 63.552 63.100 0.032 0.000 0.775 419 P CB 0.778 32.500 31.700 0.037 0.000 0.854 420 G N 1.500 110.295 108.800 -0.009 0.000 2.641 420 G HA2 0.588 4.548 3.960 0.000 0.000 0.239 420 G HA3 0.588 4.548 3.960 0.000 0.000 0.239 420 G C -0.549 174.310 174.900 -0.067 0.000 1.402 420 G CA -0.831 44.248 45.100 -0.035 0.000 1.046 420 G HN 0.598 nan 8.290 nan 0.000 0.565 421 I N -0.543 119.986 120.570 -0.068 0.000 2.359 421 I HA 0.548 4.718 4.170 0.000 0.000 0.284 421 I C -2.660 173.426 176.117 -0.051 0.000 1.018 421 I CA -1.700 59.553 61.300 -0.078 0.000 1.173 421 I CB 1.544 39.492 38.000 -0.088 0.000 1.326 421 I HN 0.082 nan 8.210 nan 0.000 0.462 446 G N 4.167 112.988 108.800 0.034 0.000 5.206 446 G HA2 -0.305 3.655 3.960 0.000 0.000 0.328 446 G HA3 -0.305 3.655 3.960 0.000 0.000 0.328 446 G C 0.768 175.686 174.900 0.030 0.000 1.382 446 G CA 0.658 45.786 45.100 0.046 0.000 0.994 446 G HN 0.942 nan 8.290 nan 0.000 0.800 447 L N 2.440 123.676 121.223 0.022 0.000 2.711 447 L HA 0.276 4.616 4.340 0.000 0.000 0.242 447 L C 3.119 179.987 176.870 -0.002 0.000 1.153 447 L CA 0.840 55.682 54.840 0.003 0.000 0.898 447 L CB -0.656 41.397 42.059 -0.010 0.000 1.044 447 L HN 0.622 nan 8.230 nan 0.000 0.437 448 A N 0.326 123.150 122.820 0.006 0.000 1.892 448 A HA -0.185 4.135 4.320 0.000 0.000 0.218 448 A C 2.343 179.933 177.584 0.009 0.000 1.188 448 A CA 1.968 54.010 52.037 0.007 0.000 0.631 448 A CB -0.659 18.348 19.000 0.012 0.000 0.822 448 A HN 0.207 nan 8.150 nan 0.000 0.447 449 V N -0.213 119.707 119.914 0.010 0.000 2.233 449 V HA -0.299 3.821 4.120 0.000 0.000 0.247 449 V C 3.083 179.183 176.094 0.011 0.000 1.050 449 V CA 2.210 64.518 62.300 0.014 0.000 1.010 449 V CB -1.292 30.537 31.823 0.011 0.000 0.637 449 V HN 0.650 nan 8.190 nan 0.000 0.444 450 A N -0.760 122.056 122.820 -0.007 0.000 1.978 450 A HA -0.270 4.050 4.320 0.000 0.000 0.220 450 A C 2.366 179.931 177.584 -0.032 0.000 1.170 450 A CA 2.094 54.114 52.037 -0.027 0.000 0.636 450 A CB -0.552 18.417 19.000 -0.052 0.000 0.810 450 A HN 0.509 nan 8.150 nan 0.000 0.448 451 R N -0.841 119.647 120.500 -0.019 0.000 2.090 451 R HA -0.071 4.269 4.340 0.000 0.000 0.228 451 R C 1.960 178.268 176.300 0.014 0.000 1.110 451 R CA 1.191 57.282 56.100 -0.017 0.000 0.973 451 R CB -0.085 30.209 30.300 -0.011 0.000 0.869 451 R HN 0.444 nan 8.270 nan 0.000 0.440 452 E N 0.539 120.757 120.200 0.030 0.000 2.072 452 E HA -0.158 4.192 4.350 0.000 0.000 0.191 452 E C 1.960 178.617 176.600 0.095 0.000 0.985 452 E CA 1.080 57.512 56.400 0.054 0.000 0.801 452 E CB -0.098 29.630 29.700 0.047 0.000 0.750 452 E HN 0.415 nan 8.360 nan 0.000 0.452 453 I N 1.284 121.917 120.570 0.104 0.000 2.353 453 I HA -0.184 3.986 4.170 0.000 0.000 0.248 453 I C 2.385 178.663 176.117 0.268 0.000 1.119 453 I CA 1.533 62.946 61.300 0.187 0.000 1.417 453 I CB -0.496 37.596 38.000 0.153 0.000 1.078 453 I HN 0.140 nan 8.210 nan 0.000 0.421 454 T N -1.879 112.753 114.554 0.131 0.000 2.962 454 T HA -0.165 4.185 4.350 0.000 0.000 0.270 454 T C 1.624 176.429 174.700 0.175 0.000 1.088 454 T CA 1.133 63.282 62.100 0.082 0.000 1.127 454 T CB -0.183 68.564 68.868 -0.202 0.000 0.883 454 T HN 0.213 nan 8.240 nan 0.000 0.493 455 E N 2.034 122.317 120.200 0.139 0.000 2.031 455 E HA -0.173 4.177 4.350 0.000 0.000 0.193 455 E C 2.347 179.044 176.600 0.162 0.000 0.994 455 E CA 1.552 58.024 56.400 0.120 0.000 0.800 455 E CB -0.575 29.173 29.700 0.081 0.000 0.752 455 E HN 0.686 nan 8.360 nan 0.000 0.447 456 Q N -1.278 118.645 119.800 0.204 0.000 2.297 456 Q HA -0.170 4.170 4.340 0.000 0.000 0.208 456 Q C 0.930 176.977 176.000 0.078 0.000 0.981 456 Q CA 1.295 57.178 55.803 0.134 0.000 0.876 456 Q CB -0.165 28.655 28.738 0.137 0.000 0.921 456 Q HN 0.424 nan 8.270 nan 0.000 0.446 457 Y N -0.893 119.503 120.300 0.159 0.000 2.493 457 Y HA 0.358 4.909 4.550 0.000 0.000 0.275 457 Y C 0.760 176.744 175.900 0.139 0.000 1.183 457 Y CA -0.041 58.173 58.100 0.190 0.000 1.258 457 Y CB 0.098 38.785 38.460 0.378 0.000 1.108 457 Y HN 0.057 nan 8.280 nan 0.000 0.521 458 A N -0.191 122.748 122.820 0.197 0.000 2.869 458 A HA -0.081 4.239 4.320 0.000 0.000 0.280 458 A C 0.907 178.597 177.584 0.177 0.000 1.458 458 A CA 0.861 52.986 52.037 0.147 0.000 0.776 458 A CB -1.692 17.375 19.000 0.112 0.000 1.028 458 A HN 0.595 nan 8.150 nan 0.000 0.547 459 G N -1.694 107.200 108.800 0.156 0.000 3.042 459 G HA2 0.825 4.785 3.960 0.000 0.000 0.278 459 G HA3 0.825 4.785 3.960 0.000 0.000 0.278 459 G C -0.723 174.177 174.900 -0.000 0.000 1.371 459 G CA 0.149 45.297 45.100 0.080 0.000 1.009 459 G HN 1.508 nan 8.290 nan 0.000 0.523 460 Q N -1.639 118.122 119.800 -0.065 0.000 2.534 460 Q HA 0.655 4.995 4.340 0.000 0.000 0.290 460 Q C -1.772 174.160 176.000 -0.113 0.000 0.991 460 Q CA -0.907 54.856 55.803 -0.067 0.000 0.783 460 Q CB 2.001 30.723 28.738 -0.026 0.000 1.470 460 Q HN 0.438 nan 8.270 nan 0.000 0.406 461 I N 1.947 122.462 120.570 -0.092 0.000 2.377 461 I HA 0.477 4.647 4.170 0.000 0.000 0.293 461 I C -0.717 175.373 176.117 -0.046 0.000 0.987 461 I CA -0.958 60.286 61.300 -0.092 0.000 1.185 461 I CB 1.408 39.351 38.000 -0.094 0.000 1.341 461 I HN 0.525 nan 8.210 nan 0.000 0.455 462 I N 5.463 126.017 120.570 -0.027 0.000 2.498 462 I HA 0.582 4.753 4.170 0.000 0.000 0.290 462 I C -0.103 176.018 176.117 0.006 0.000 1.032 462 I CA -0.602 60.697 61.300 -0.002 0.000 1.073 462 I CB 2.037 40.049 38.000 0.021 0.000 1.251 462 I HN 0.539 nan 8.210 nan 0.000 0.426 463 A N 4.368 127.184 122.820 -0.006 0.000 2.312 463 A HA 0.937 5.257 4.320 0.000 0.000 0.328 463 A C -0.145 177.435 177.584 -0.006 0.000 1.158 463 A CA -0.192 51.838 52.037 -0.011 0.000 0.821 463 A CB 1.212 20.192 19.000 -0.033 0.000 1.170 463 A HN 0.856 nan 8.150 nan 0.000 0.490 464 S N 0.580 116.276 115.700 -0.007 0.000 2.683 464 S HA 0.440 4.910 4.470 0.000 0.000 0.269 464 S C -1.781 172.810 174.600 -0.015 0.000 1.165 464 S CA -0.949 57.245 58.200 -0.010 0.000 0.840 464 S CB 0.681 63.879 63.200 -0.003 0.000 1.169 464 S HN 0.584 nan 8.310 nan 0.000 0.490 465 D N 1.452 121.841 120.400 -0.019 0.000 2.255 465 D HA 0.520 5.160 4.640 0.000 0.000 0.249 465 D C -0.308 175.979 176.300 -0.022 0.000 1.078 465 D CA 0.098 54.086 54.000 -0.020 0.000 0.896 465 D CB 1.786 42.573 40.800 -0.022 0.000 1.194 465 D HN 0.498 nan 8.370 nan 0.000 0.429 466 S N 1.135 116.824 115.700 -0.017 0.000 2.621 466 S HA 0.315 4.785 4.470 0.000 0.000 0.302 466 S C 1.348 175.935 174.600 -0.022 0.000 1.093 466 S CA -0.768 57.420 58.200 -0.019 0.000 1.017 466 S CB 1.086 64.283 63.200 -0.005 0.000 1.077 466 S HN 0.401 nan 8.310 nan 0.000 0.517 467 L N 2.959 124.163 121.223 -0.031 0.000 2.056 467 L HA -0.071 4.269 4.340 0.000 0.000 0.207 467 L C 2.261 179.116 176.870 -0.026 0.000 1.078 467 L CA 1.118 55.938 54.840 -0.033 0.000 0.749 467 L CB -0.585 41.447 42.059 -0.045 0.000 0.901 467 L HN 0.701 nan 8.230 nan 0.000 0.433 468 L N -0.510 120.700 121.223 -0.022 0.000 2.051 468 L HA -0.218 4.122 4.340 0.000 0.000 0.214 468 L C 1.794 178.671 176.870 0.010 0.000 1.076 468 L CA 1.635 56.468 54.840 -0.011 0.000 0.758 468 L CB -0.660 41.404 42.059 0.009 0.000 0.890 468 L HN 0.608 nan 8.230 nan 0.000 0.433 469 G N -2.626 106.180 108.800 0.011 0.000 3.246 469 G HA2 -0.046 3.914 3.960 0.000 0.000 0.218 469 G HA3 -0.046 3.914 3.960 0.000 0.000 0.218 469 G C 0.324 175.232 174.900 0.014 0.000 0.978 469 G CA -0.199 44.910 45.100 0.015 0.000 0.825 469 G HN 0.511 nan 8.290 nan 0.000 0.546 470 G N 0.334 109.145 108.800 0.017 0.000 3.247 470 G HA2 0.777 4.737 3.960 0.000 0.000 0.163 470 G HA3 0.777 4.737 3.960 0.000 0.000 0.163 470 G C 0.363 175.261 174.900 -0.003 0.000 1.206 470 G CA 0.514 45.620 45.100 0.010 0.000 0.918 470 G HN 1.299 nan 8.290 nan 0.000 0.625 471 A N -0.350 122.464 122.820 -0.010 0.000 2.407 471 A HA 0.622 4.942 4.320 0.000 0.000 0.248 471 A C 0.394 177.982 177.584 0.006 0.000 1.082 471 A CA -0.173 51.853 52.037 -0.019 0.000 0.785 471 A CB 0.371 19.343 19.000 -0.047 0.000 1.020 471 A HN 0.419 nan 8.150 nan 0.000 0.489 472 R N 3.456 123.962 120.500 0.010 0.000 2.402 472 R HA 0.253 4.594 4.340 0.000 0.000 0.290 472 R C -1.154 175.182 176.300 0.060 0.000 1.321 472 R CA -0.440 55.682 56.100 0.036 0.000 1.283 472 R CB 0.349 30.658 30.300 0.015 0.000 1.111 472 R HN 0.773 nan 8.270 nan 0.000 0.578 473 M N 2.442 122.080 119.600 0.063 0.000 2.162 473 M HA 0.219 4.699 4.480 0.000 0.000 0.356 473 M C 0.192 176.553 176.300 0.102 0.000 1.303 473 M CA 0.184 55.515 55.300 0.052 0.000 1.116 473 M CB 0.882 33.492 32.600 0.016 0.000 1.632 473 M HN 0.352 nan 8.290 nan 0.000 0.469 474 E N 3.179 123.438 120.200 0.099 0.000 2.158 474 E HA 0.497 4.847 4.350 0.000 0.000 0.271 474 E C -1.611 174.954 176.600 -0.060 0.000 0.911 474 E CA -0.540 55.916 56.400 0.093 0.000 0.767 474 E CB 1.606 31.462 29.700 0.260 0.000 1.120 474 E HN 0.456 nan 8.360 nan 0.000 0.405 475 V N 5.098 124.910 119.914 -0.169 0.000 2.370 475 V HA 0.279 4.399 4.120 0.000 0.000 0.283 475 V C -0.317 175.581 176.094 -0.327 0.000 1.023 475 V CA -0.699 61.435 62.300 -0.277 0.000 0.857 475 V CB 1.547 33.181 31.823 -0.315 0.000 0.985 475 V HN 0.508 nan 8.190 nan 0.000 0.443 476 V N 6.035 125.739 119.914 -0.349 0.000 2.409 476 V HA 0.505 4.625 4.120 0.000 0.000 0.291 476 V C -0.555 175.344 176.094 -0.325 0.000 1.020 476 V CA -0.492 61.637 62.300 -0.286 0.000 0.848 476 V CB 1.329 33.071 31.823 -0.135 0.000 0.990 476 V HN 0.644 nan 8.190 nan 0.000 0.430 477 F N 2.573 122.529 119.950 0.010 0.000 2.422 477 F HA 0.761 5.288 4.527 0.000 0.000 0.333 477 F C 1.056 176.963 175.800 0.179 0.000 1.095 477 F CA -0.050 58.030 58.000 0.133 0.000 1.038 477 F CB 1.763 40.885 39.000 0.204 0.000 1.156 477 F HN 0.598 nan 8.300 nan 0.000 0.483 478 G N 0.585 109.616 108.800 0.385 0.000 2.736 478 G HA2 0.443 4.404 3.960 0.000 0.000 0.229 478 G HA3 0.443 4.404 3.960 0.000 0.000 0.229 478 G C -0.434 174.536 174.900 0.116 0.000 1.380 478 G CA -1.144 44.047 45.100 0.151 0.000 1.040 478 G HN 0.662 nan 8.290 nan 0.000 0.568 479 R N -0.445 120.041 120.500 -0.023 0.000 3.109 479 R HA -0.133 4.207 4.340 0.000 0.000 0.241 479 R C 0.338 176.632 176.300 -0.011 0.000 0.882 479 R CA 0.458 56.547 56.100 -0.020 0.000 0.604 479 R CB -0.838 29.452 30.300 -0.018 0.000 1.040 479 R HN 0.453 nan 8.270 nan 0.000 0.480 480 Q N -0.018 119.757 119.800 -0.042 0.000 2.172 480 Q HA 0.030 4.370 4.340 0.000 0.000 0.217 480 Q C -0.169 175.832 176.000 0.002 0.000 0.832 480 Q CA -0.199 55.583 55.803 -0.035 0.000 1.010 480 Q CB 0.563 29.293 28.738 -0.013 0.000 1.133 480 Q HN 0.378 nan 8.270 nan 0.000 0.489 481 H N 2.599 121.613 119.070 -0.093 0.000 2.732 481 H HA 0.070 4.626 4.556 0.000 0.000 0.351 481 H C -1.679 173.598 175.328 -0.084 0.000 1.090 481 H CA -1.567 54.437 56.048 -0.074 0.000 1.431 481 H CB 1.076 30.800 29.762 -0.064 0.000 1.447 481 H HN -0.060 nan 8.280 nan 0.000 0.582 482 P HA 0.048 nan 4.420 nan 0.000 0.255 482 P C -0.804 176.275 177.300 -0.369 0.000 1.357 482 P CA 0.098 62.998 63.100 -0.334 0.000 0.839 482 P CB -0.011 31.539 31.700 -0.250 0.000 1.356 483 T N -4.438 109.835 114.554 -0.468 0.000 2.883 483 T HA 0.586 4.936 4.350 0.000 0.000 0.296 483 T C -0.531 174.103 174.700 -0.110 0.000 1.117 483 T CA -0.664 61.276 62.100 -0.266 0.000 1.006 483 T CB 2.755 71.465 68.868 -0.263 0.000 1.191 483 T HN -0.092 nan 8.240 nan 0.000 0.508 484 Q N -0.209 119.553 119.800 -0.062 0.000 3.177 484 Q HA 0.508 4.848 4.340 0.000 0.000 0.339 484 Q C -0.953 175.038 176.000 -0.015 0.000 0.912 484 Q CA -1.093 54.692 55.803 -0.029 0.000 0.818 484 Q CB 1.879 30.588 28.738 -0.048 0.000 1.448 484 Q HN 0.849 nan 8.270 nan 0.000 0.489 485 K N 0.000 120.390 120.400 -0.016 0.000 2.780 485 K HA 0.000 4.320 4.320 0.000 0.000 0.191 485 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 485 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 485 K HN 0.000 nan 8.250 nan 0.000 0.543