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 1w1h_1_B DATA FIRST_RESID 406 DATA SEQUENCE GPLGSNIEQY IHDLDSNSFE LDLQFSEDEK RLLLEKQAGG NPWHQFVENN DATA SEQUENCE LILKMGPVDK RKGLFARRRQ LLLTEGPHLY YVDPVNKVLK GEIPWSQELR DATA SEQUENCE PEAKNFKTFF VHTPNRTYYL MDPSGNAHKW CRKIQEVWRQ RYQSHPDAAV DATA SEQUENCE Q 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 406 G HA2 0.000 nan 3.960 nan 0.000 0.244 406 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 406 G C 0.000 174.902 174.900 0.004 0.000 0.946 406 G CA 0.000 45.102 45.100 0.003 0.000 0.502 407 P HA 0.641 nan 4.420 nan 0.000 0.284 407 P C 0.407 177.710 177.300 0.004 0.000 1.253 407 P CA -0.442 62.663 63.100 0.007 0.000 0.800 407 P CB 0.697 32.405 31.700 0.014 0.000 0.961 408 L N 1.052 122.275 121.223 0.001 0.000 2.485 408 L HA 0.467 4.809 4.340 0.004 0.000 0.275 408 L C 1.550 178.418 176.870 -0.004 0.000 1.207 408 L CA 0.211 55.049 54.840 -0.004 0.000 0.855 408 L CB -1.359 40.698 42.059 -0.004 0.000 1.114 408 L HN 1.021 nan 8.230 nan 0.000 0.485 409 G N 1.359 110.151 108.800 -0.013 0.000 2.143 409 G HA2 -0.100 3.863 3.960 0.004 0.000 0.249 409 G HA3 -0.100 3.863 3.960 0.004 0.000 0.249 409 G C 0.858 175.749 174.900 -0.015 0.000 0.981 409 G CA 1.116 46.204 45.100 -0.020 0.000 0.665 409 G HN 2.432 nan 8.290 nan 0.000 0.528 410 S N -0.538 115.160 115.700 -0.004 0.000 2.540 410 S HA 0.191 4.663 4.470 0.004 0.000 0.218 410 S C 0.600 175.209 174.600 0.016 0.000 0.977 410 S CA 0.423 58.638 58.200 0.024 0.000 0.918 410 S CB -0.256 62.962 63.200 0.031 0.000 0.806 410 S HN 1.108 nan 8.310 nan 0.000 0.496 411 N N 2.013 120.696 118.700 -0.028 0.000 2.454 411 N HA 0.154 4.896 4.740 0.004 0.000 0.260 411 N C 1.105 176.582 175.510 -0.055 0.000 1.218 411 N CA -0.183 52.843 53.050 -0.040 0.000 0.904 411 N CB 0.229 38.679 38.487 -0.062 0.000 1.065 411 N HN 0.475 nan 8.380 nan 0.000 0.462 412 I N -2.076 118.496 120.570 0.003 0.000 3.001 412 I HA -0.027 4.146 4.170 0.004 0.000 0.268 412 I C 1.088 177.193 176.117 -0.020 0.000 1.267 412 I CA 0.558 61.912 61.300 0.091 0.000 1.472 412 I CB -0.196 37.860 38.000 0.093 0.000 1.089 412 I HN 0.500 nan 8.210 nan 0.000 0.468 413 E N 2.299 122.438 120.200 -0.102 0.000 2.209 413 E HA -0.259 4.094 4.350 0.004 0.000 0.196 413 E C 2.185 178.652 176.600 -0.222 0.000 0.993 413 E CA 1.670 57.985 56.400 -0.142 0.000 0.819 413 E CB -0.220 29.408 29.700 -0.120 0.000 0.745 413 E HN 0.841 nan 8.360 nan 0.000 0.477 414 Q N -0.380 119.228 119.800 -0.320 0.000 2.234 414 Q HA -0.186 4.157 4.340 0.004 0.000 0.206 414 Q C 1.171 176.880 176.000 -0.485 0.000 0.980 414 Q CA 1.434 56.982 55.803 -0.426 0.000 0.869 414 Q CB -0.498 27.929 28.738 -0.519 0.000 0.912 414 Q HN 0.347 nan 8.270 nan 0.000 0.436 415 Y N 0.751 120.991 120.300 -0.100 0.000 2.511 415 Y HA 0.326 4.879 4.550 0.004 0.000 0.279 415 Y C 0.624 176.423 175.900 -0.169 0.000 1.157 415 Y CA -0.293 57.783 58.100 -0.041 0.000 1.300 415 Y CB 0.429 38.940 38.460 0.086 0.000 1.052 415 Y HN 0.031 nan 8.280 nan 0.000 0.529 416 I N 1.202 121.639 120.570 -0.221 0.000 2.336 416 I HA 0.184 4.357 4.170 0.004 0.000 0.292 416 I C -0.513 175.376 176.117 -0.381 0.000 0.991 416 I CA -0.512 60.676 61.300 -0.187 0.000 1.227 416 I CB 0.856 38.747 38.000 -0.182 0.000 1.366 416 I HN 0.072 nan 8.210 nan 0.000 0.466 417 H N 5.046 124.199 119.070 0.139 0.000 2.792 417 H HA 0.282 4.840 4.556 0.004 0.000 0.298 417 H C -0.938 174.478 175.328 0.146 0.000 1.042 417 H CA -0.714 55.398 56.048 0.106 0.000 1.300 417 H CB 1.034 30.848 29.762 0.086 0.000 1.431 417 H HN 0.496 nan 8.280 nan 0.000 0.496 418 D N 3.094 123.607 120.400 0.187 0.000 2.389 418 D HA 0.044 4.686 4.640 0.004 0.000 0.247 418 D C 1.341 177.730 176.300 0.149 0.000 1.128 418 D CA -0.070 54.039 54.000 0.182 0.000 0.884 418 D CB 2.073 42.937 40.800 0.106 0.000 1.194 418 D HN 0.508 nan 8.370 nan 0.000 0.441 419 L N 1.157 122.460 121.223 0.134 0.000 2.500 419 L HA 0.099 4.441 4.340 0.004 0.000 0.219 419 L C 0.379 177.293 176.870 0.073 0.000 1.057 419 L CA 0.201 55.088 54.840 0.079 0.000 0.854 419 L CB 0.109 42.186 42.059 0.030 0.000 1.078 419 L HN 0.437 nan 8.230 nan 0.000 0.480 420 D N -3.641 116.815 120.400 0.095 0.000 2.865 420 D HA 0.002 4.645 4.640 0.004 0.000 0.343 420 D C 0.518 176.887 176.300 0.114 0.000 1.372 420 D CA 0.117 54.170 54.000 0.088 0.000 0.862 420 D CB 0.309 41.154 40.800 0.074 0.000 1.425 420 D HN -0.165 nan 8.370 nan 0.000 0.501 421 S N -1.085 114.678 115.700 0.105 0.000 2.469 421 S HA -0.100 4.373 4.470 0.004 0.000 0.238 421 S C 0.631 175.333 174.600 0.169 0.000 0.998 421 S CA 0.790 59.061 58.200 0.119 0.000 0.957 421 S CB -0.575 62.684 63.200 0.097 0.000 0.764 421 S HN 0.469 nan 8.310 nan 0.000 0.514 422 N N 0.743 119.551 118.700 0.179 0.000 2.187 422 N HA 0.296 5.039 4.740 0.004 0.000 0.212 422 N C -0.933 174.710 175.510 0.221 0.000 1.152 422 N CA 0.056 53.246 53.050 0.234 0.000 0.872 422 N CB 1.121 39.727 38.487 0.199 0.000 1.025 422 N HN 0.281 nan 8.380 nan 0.000 0.514 423 S N 0.434 116.258 115.700 0.207 0.000 2.546 423 S HA 0.670 5.142 4.470 0.004 0.000 0.272 423 S C -1.022 173.703 174.600 0.209 0.000 1.140 423 S CA -0.790 57.489 58.200 0.133 0.000 0.920 423 S CB 1.682 64.922 63.200 0.066 0.000 1.083 423 S HN 0.273 nan 8.310 nan 0.000 0.476 424 F N -0.026 119.939 119.950 0.024 0.000 2.741 424 F HA 0.845 5.374 4.527 0.004 0.000 0.313 424 F C -1.303 174.485 175.800 -0.020 0.000 1.153 424 F CA -0.985 57.028 58.000 0.021 0.000 0.931 424 F CB 1.056 40.086 39.000 0.050 0.000 1.335 424 F HN 0.619 nan 8.300 nan 0.000 0.460 425 E N 1.854 122.143 120.200 0.148 0.000 2.408 425 E HA 0.676 5.028 4.350 0.004 0.000 0.275 425 E C -2.035 174.785 176.600 0.367 0.000 0.935 425 E CA -1.132 55.308 56.400 0.067 0.000 0.775 425 E CB 2.961 32.615 29.700 -0.078 0.000 1.277 425 E HN 0.772 nan 8.360 nan 0.000 0.455 426 L N 1.369 122.788 121.223 0.327 0.000 2.325 426 L HA 0.405 4.747 4.340 0.004 0.000 0.278 426 L C -0.450 176.641 176.870 0.368 0.000 1.023 426 L CA -1.242 53.827 54.840 0.381 0.000 0.811 426 L CB 1.350 43.652 42.059 0.404 0.000 1.249 426 L HN 0.537 nan 8.230 nan 0.000 0.431 427 D N 3.059 123.721 120.400 0.435 0.000 2.351 427 D HA 0.191 4.834 4.640 0.004 0.000 0.251 427 D C 0.186 176.671 176.300 0.308 0.000 1.137 427 D CA 0.061 54.277 54.000 0.361 0.000 0.879 427 D CB 1.673 42.730 40.800 0.427 0.000 1.181 427 D HN 0.311 nan 8.370 nan 0.000 0.448 428 L N 2.900 124.178 121.223 0.091 0.000 2.583 428 L HA 0.087 4.430 4.340 0.004 0.000 0.239 428 L C 0.973 177.647 176.870 -0.326 0.000 1.347 428 L CA 0.016 54.727 54.840 -0.215 0.000 1.246 428 L CB -0.136 41.839 42.059 -0.141 0.000 1.496 428 L HN 0.108 nan 8.230 nan 0.000 0.413 429 Q N 0.883 120.513 119.800 -0.282 0.000 2.118 429 Q HA 0.206 4.548 4.340 0.004 0.000 0.219 429 Q C -0.152 175.700 176.000 -0.246 0.000 0.794 429 Q CA -0.065 55.657 55.803 -0.136 0.000 1.035 429 Q CB 0.716 29.553 28.738 0.165 0.000 1.177 429 Q HN 0.449 nan 8.270 nan 0.000 0.478 430 F N 0.552 120.239 119.950 -0.439 0.000 2.399 430 F HA 0.688 5.217 4.527 0.004 0.000 0.328 430 F C 0.871 176.506 175.800 -0.276 0.000 1.084 430 F CA -1.437 56.164 58.000 -0.665 0.000 1.053 430 F CB 0.460 38.843 39.000 -1.029 0.000 1.209 430 F HN -0.163 nan 8.300 nan 0.000 0.502 431 S N 0.624 116.333 115.700 0.016 0.000 2.624 431 S HA 0.186 4.659 4.470 0.004 0.000 0.263 431 S C 0.820 175.477 174.600 0.093 0.000 1.287 431 S CA -0.519 57.695 58.200 0.024 0.000 0.990 431 S CB 0.909 64.129 63.200 0.033 0.000 0.950 431 S HN 0.748 nan 8.310 nan 0.000 0.561 432 E N 0.661 120.887 120.200 0.043 0.000 2.118 432 E HA -0.198 4.155 4.350 0.004 0.000 0.195 432 E C 1.448 178.074 176.600 0.043 0.000 0.992 432 E CA 1.669 58.097 56.400 0.047 0.000 0.804 432 E CB -0.461 29.244 29.700 0.009 0.000 0.741 432 E HN 0.882 nan 8.360 nan 0.000 0.458 433 D N 0.529 120.948 120.400 0.032 0.000 2.144 433 D HA -0.121 4.521 4.640 0.004 0.000 0.200 433 D C 1.687 177.995 176.300 0.015 0.000 0.978 433 D CA 0.990 55.002 54.000 0.020 0.000 0.833 433 D CB 0.183 40.995 40.800 0.020 0.000 0.961 433 D HN 0.161 nan 8.370 nan 0.000 0.470 434 E N 0.007 120.225 120.200 0.030 0.000 2.152 434 E HA -0.158 4.194 4.350 0.004 0.000 0.192 434 E C 1.912 178.442 176.600 -0.118 0.000 0.983 434 E CA 0.493 56.888 56.400 -0.010 0.000 0.818 434 E CB 0.005 29.711 29.700 0.011 0.000 0.758 434 E HN 0.224 nan 8.360 nan 0.000 0.467 435 K N 1.566 121.942 120.400 -0.041 0.000 2.032 435 K HA -0.240 4.082 4.320 0.004 0.000 0.209 435 K C 2.281 178.823 176.600 -0.097 0.000 1.048 435 K CA 1.436 57.659 56.287 -0.108 0.000 0.927 435 K CB -0.053 32.531 32.500 0.141 0.000 0.712 435 K HN -0.053 nan 8.250 nan 0.000 0.441 436 R N 0.767 121.242 120.500 -0.040 0.000 2.091 436 R HA -0.133 4.209 4.340 0.004 0.000 0.238 436 R C 2.355 178.618 176.300 -0.061 0.000 1.136 436 R CA 1.555 57.633 56.100 -0.037 0.000 0.959 436 R CB -0.311 29.978 30.300 -0.019 0.000 0.856 436 R HN 0.259 nan 8.270 nan 0.000 0.437 437 L N 0.621 121.804 121.223 -0.068 0.000 2.046 437 L HA -0.181 4.161 4.340 0.004 0.000 0.208 437 L C 2.492 179.297 176.870 -0.108 0.000 1.077 437 L CA 1.075 55.871 54.840 -0.072 0.000 0.747 437 L CB -0.353 41.676 42.059 -0.049 0.000 0.896 437 L HN 0.264 nan 8.230 nan 0.000 0.432 438 L N -0.809 120.316 121.223 -0.163 0.000 2.093 438 L HA -0.223 4.120 4.340 0.004 0.000 0.208 438 L C 2.492 179.273 176.870 -0.148 0.000 1.085 438 L CA 0.704 55.423 54.840 -0.203 0.000 0.755 438 L CB -0.345 41.489 42.059 -0.375 0.000 0.904 438 L HN 0.237 nan 8.230 nan 0.000 0.435 439 L N 0.039 121.193 121.223 -0.115 0.000 2.056 439 L HA -0.203 4.139 4.340 0.004 0.000 0.207 439 L C 2.505 179.309 176.870 -0.110 0.000 1.078 439 L CA 1.702 56.502 54.840 -0.066 0.000 0.749 439 L CB -0.507 41.541 42.059 -0.019 0.000 0.901 439 L HN 0.295 nan 8.230 nan 0.000 0.433 440 E N -0.288 119.850 120.200 -0.104 0.000 2.085 440 E HA -0.335 4.017 4.350 0.004 0.000 0.194 440 E C 2.245 178.761 176.600 -0.141 0.000 0.994 440 E CA 1.715 58.045 56.400 -0.117 0.000 0.801 440 E CB -0.166 29.482 29.700 -0.086 0.000 0.743 440 E HN 0.546 nan 8.360 nan 0.000 0.453 441 K N 0.465 120.786 120.400 -0.131 0.000 2.057 441 K HA -0.242 4.080 4.320 0.004 0.000 0.206 441 K C 2.393 178.902 176.600 -0.153 0.000 1.050 441 K CA 1.647 57.853 56.287 -0.134 0.000 0.935 441 K CB -0.138 32.281 32.500 -0.136 0.000 0.715 441 K HN 0.160 nan 8.250 nan 0.000 0.439 442 Q N 0.088 119.796 119.800 -0.153 0.000 2.061 442 Q HA -0.179 4.163 4.340 0.004 0.000 0.204 442 Q C 1.865 177.698 176.000 -0.280 0.000 0.984 442 Q CA 1.808 57.535 55.803 -0.126 0.000 0.846 442 Q CB -0.253 28.473 28.738 -0.019 0.000 0.902 442 Q HN 0.430 nan 8.270 nan 0.000 0.421 443 A N 0.013 122.533 122.820 -0.499 0.000 2.019 443 A HA -0.060 4.263 4.320 0.004 0.000 0.219 443 A C 2.118 179.479 177.584 -0.372 0.000 1.164 443 A CA 1.476 53.012 52.037 -0.836 0.000 0.644 443 A CB -0.796 17.799 19.000 -0.675 0.000 0.805 443 A HN 0.604 nan 8.150 nan 0.000 0.449 444 G N -1.665 106.995 108.800 -0.233 0.000 2.539 444 G HA2 0.294 4.256 3.960 0.004 0.000 0.215 444 G HA3 0.294 4.256 3.960 0.004 0.000 0.215 444 G C 1.102 175.933 174.900 -0.115 0.000 1.141 444 G CA 1.088 46.100 45.100 -0.147 0.000 0.806 444 G HN 0.783 nan 8.290 nan 0.000 0.533 445 G N -0.768 107.965 108.800 -0.111 0.000 3.215 445 G HA2 0.094 4.057 3.960 0.004 0.000 0.236 445 G HA3 0.094 4.057 3.960 0.004 0.000 0.236 445 G C 0.048 174.918 174.900 -0.050 0.000 1.029 445 G CA -0.237 44.816 45.100 -0.079 0.000 0.909 445 G HN 0.222 nan 8.290 nan 0.000 0.543 446 N N 1.472 120.157 118.700 -0.025 0.000 2.457 446 N HA 0.290 5.032 4.740 0.004 0.000 0.250 446 N C -1.672 173.847 175.510 0.016 0.000 0.982 446 N CA -1.965 51.123 53.050 0.064 0.000 0.941 446 N CB 2.689 41.285 38.487 0.181 0.000 1.120 446 N HN -0.092 nan 8.380 nan 0.000 0.505 447 P HA 0.016 nan 4.420 nan 0.000 0.237 447 P C 0.424 177.496 177.300 -0.381 0.000 1.178 447 P CA 0.643 63.539 63.100 -0.341 0.000 0.766 447 P CB -0.023 31.361 31.700 -0.527 0.000 0.876 448 W N -1.448 120.001 121.300 0.250 0.000 3.139 448 W HA 0.094 4.756 4.660 0.004 0.000 0.260 448 W C 2.382 179.055 176.519 0.257 0.000 1.312 448 W CA -0.191 57.376 57.345 0.370 0.000 1.606 448 W CB -1.137 28.501 29.460 0.297 0.000 1.118 448 W HN 0.119 nan 8.180 nan 0.000 0.675 449 H N 2.020 121.190 119.070 0.166 0.000 2.353 449 H HA -0.286 4.272 4.556 0.004 0.000 0.298 449 H C 2.150 177.434 175.328 -0.073 0.000 1.103 449 H CA 2.644 58.725 56.048 0.055 0.000 1.293 449 H CB -0.179 29.580 29.762 -0.006 0.000 1.372 449 H HN 0.358 nan 8.280 nan 0.000 0.501 450 Q N -1.044 118.573 119.800 -0.306 0.000 2.439 450 Q HA -0.106 4.237 4.340 0.004 0.000 0.211 450 Q C 0.893 176.525 176.000 -0.613 0.000 0.978 450 Q CA 1.340 56.822 55.803 -0.534 0.000 0.897 450 Q CB -0.238 28.128 28.738 -0.620 0.000 0.956 450 Q HN 0.490 nan 8.270 nan 0.000 0.483 451 F N 0.603 120.451 119.950 -0.170 0.000 2.749 451 F HA 0.131 4.660 4.527 0.004 0.000 0.300 451 F C 1.447 176.913 175.800 -0.557 0.000 1.103 451 F CA -0.129 57.733 58.000 -0.231 0.000 1.342 451 F CB 0.863 39.814 39.000 -0.081 0.000 1.098 451 F HN 0.073 nan 8.300 nan 0.000 0.586 452 V N -2.884 116.758 119.914 -0.452 0.000 3.177 452 V HA 0.297 4.419 4.120 0.004 0.000 0.342 452 V C 0.270 176.096 176.094 -0.446 0.000 1.379 452 V CA -0.492 61.356 62.300 -0.754 0.000 1.191 452 V CB -0.857 30.773 31.823 -0.322 0.000 1.167 452 V HN 0.420 nan 8.190 nan 0.000 0.471 453 E N 1.141 121.119 120.200 -0.369 0.000 2.440 453 E HA -0.346 4.006 4.350 0.004 0.000 0.246 453 E C 0.615 177.126 176.600 -0.150 0.000 1.165 453 E CA 0.699 56.973 56.400 -0.209 0.000 0.726 453 E CB -1.854 27.769 29.700 -0.129 0.000 1.271 453 E HN 0.840 nan 8.360 nan 0.000 0.397 454 N N -0.214 118.356 118.700 -0.216 0.000 2.741 454 N HA -0.159 4.584 4.740 0.004 0.000 0.251 454 N C -1.091 174.434 175.510 0.025 0.000 1.112 454 N CA 1.187 54.193 53.050 -0.073 0.000 0.750 454 N CB -0.548 37.934 38.487 -0.008 0.000 1.119 454 N HN 0.374 nan 8.380 nan 0.000 0.561 455 N N 0.560 119.269 118.700 0.015 0.000 2.518 455 N HA 0.241 4.984 4.740 0.004 0.000 0.283 455 N C -0.080 175.511 175.510 0.137 0.000 1.119 455 N CA -0.491 52.613 53.050 0.089 0.000 0.983 455 N CB 0.954 39.518 38.487 0.128 0.000 1.139 455 N HN 0.246 nan 8.380 nan 0.000 0.465 456 L N 2.635 123.940 121.223 0.136 0.000 2.462 456 L HA 0.216 4.558 4.340 0.004 0.000 0.272 456 L C -0.151 176.837 176.870 0.197 0.000 1.166 456 L CA 0.178 55.108 54.840 0.150 0.000 0.880 456 L CB 0.015 42.139 42.059 0.108 0.000 1.142 456 L HN 0.419 nan 8.230 nan 0.000 0.473 457 I N 6.833 127.551 120.570 0.247 0.000 2.436 457 I HA 0.001 4.173 4.170 0.004 0.000 0.289 457 I C 0.952 177.236 176.117 0.278 0.000 1.083 457 I CA 0.119 61.587 61.300 0.279 0.000 1.372 457 I CB 0.569 38.786 38.000 0.362 0.000 1.408 457 I HN 0.733 nan 8.210 nan 0.000 0.516 458 L N 5.572 126.908 121.223 0.188 0.000 2.354 458 L HA 0.221 4.563 4.340 0.004 0.000 0.212 458 L C 0.765 177.637 176.870 0.003 0.000 1.091 458 L CA 0.480 55.423 54.840 0.172 0.000 0.828 458 L CB -0.148 42.009 42.059 0.163 0.000 0.973 458 L HN 0.539 nan 8.230 nan 0.000 0.461 459 K N 1.169 121.477 120.400 -0.153 0.000 2.557 459 K HA 0.497 4.820 4.320 0.004 0.000 0.257 459 K C -1.378 175.002 176.600 -0.365 0.000 0.933 459 K CA -0.471 55.551 56.287 -0.442 0.000 0.820 459 K CB 1.870 34.105 32.500 -0.442 0.000 1.330 459 K HN 0.020 nan 8.250 nan 0.000 0.432 460 M N 1.105 120.366 119.600 -0.565 0.000 2.575 460 M HA 0.872 5.354 4.480 0.004 0.000 0.284 460 M C -0.842 175.434 176.300 -0.040 0.000 1.253 460 M CA -0.588 54.640 55.300 -0.120 0.000 0.861 460 M CB 2.407 34.941 32.600 -0.109 0.000 1.733 460 M HN 0.647 nan 8.290 nan 0.000 0.462 461 G N 0.663 109.603 108.800 0.233 0.000 2.368 461 G HA2 0.561 4.524 3.960 0.004 0.000 0.293 461 G HA3 0.561 4.524 3.960 0.004 0.000 0.293 461 G C -3.683 171.318 174.900 0.169 0.000 1.467 461 G CA -0.955 44.265 45.100 0.199 0.000 0.804 461 G HN 0.483 nan 8.290 nan 0.000 0.535 462 P HA 0.445 nan 4.420 nan 0.000 0.271 462 P C -0.121 177.210 177.300 0.051 0.000 1.216 462 P CA -0.228 62.889 63.100 0.028 0.000 0.771 462 P CB 1.410 33.133 31.700 0.039 0.000 0.864 463 V N -0.596 119.295 119.914 -0.038 0.000 3.049 463 V HA 0.602 4.724 4.120 0.004 0.000 0.309 463 V C -1.169 174.864 176.094 -0.102 0.000 1.148 463 V CA -0.972 61.280 62.300 -0.080 0.000 0.990 463 V CB 2.580 34.276 31.823 -0.213 0.000 1.039 463 V HN 0.149 nan 8.190 nan 0.000 0.430 464 D N 2.663 123.003 120.400 -0.099 0.000 2.317 464 D HA 0.384 5.027 4.640 0.004 0.000 0.234 464 D C -0.423 175.791 176.300 -0.143 0.000 1.112 464 D CA 0.091 54.038 54.000 -0.090 0.000 0.840 464 D CB 1.895 42.664 40.800 -0.052 0.000 1.078 464 D HN 0.770 nan 8.370 nan 0.000 0.486 465 K N 2.339 122.650 120.400 -0.148 0.000 2.185 465 K HA 0.346 4.669 4.320 0.004 0.000 0.269 465 K C -0.092 176.444 176.600 -0.106 0.000 0.987 465 K CA -0.853 55.320 56.287 -0.190 0.000 0.865 465 K CB 1.326 33.656 32.500 -0.284 0.000 1.090 465 K HN 0.087 nan 8.250 nan 0.000 0.450 466 R N 2.806 123.257 120.500 -0.081 0.000 2.491 466 R HA 0.063 4.406 4.340 0.004 0.000 0.283 466 R C -1.125 175.143 176.300 -0.052 0.000 1.072 466 R CA 0.187 56.255 56.100 -0.052 0.000 1.048 466 R CB 0.470 30.738 30.300 -0.055 0.000 0.983 466 R HN 0.531 nan 8.270 nan 0.000 0.450 467 K N 3.660 124.045 120.400 -0.025 0.000 2.613 467 K HA 0.483 4.806 4.320 0.004 0.000 0.248 467 K C 0.001 176.592 176.600 -0.014 0.000 0.959 467 K CA 0.195 56.474 56.287 -0.013 0.000 0.855 467 K CB 1.103 33.618 32.500 0.025 0.000 1.143 467 K HN 0.713 nan 8.250 nan 0.000 0.437 468 G N 3.096 111.860 108.800 -0.061 0.000 2.611 468 G HA2 -0.367 3.596 3.960 0.004 0.000 0.301 468 G HA3 -0.367 3.596 3.960 0.004 0.000 0.301 468 G C 0.677 175.465 174.900 -0.187 0.000 1.233 468 G CA 0.314 45.355 45.100 -0.099 0.000 0.993 468 G HN 0.560 nan 8.290 nan 0.000 0.553 469 L N -0.304 120.739 121.223 -0.300 0.000 2.141 469 L HA 0.245 4.588 4.340 0.004 0.000 0.209 469 L C 1.052 177.554 176.870 -0.614 0.000 1.094 469 L CA 0.772 55.258 54.840 -0.589 0.000 0.763 469 L CB -0.233 41.202 42.059 -1.040 0.000 0.908 469 L HN 0.264 nan 8.230 nan 0.000 0.437 470 F N -0.861 119.054 119.950 -0.059 0.000 2.507 470 F HA 0.610 5.140 4.527 0.004 0.000 0.327 470 F C 0.445 176.214 175.800 -0.052 0.000 1.068 470 F CA -1.149 56.822 58.000 -0.049 0.000 0.965 470 F CB 1.020 39.998 39.000 -0.035 0.000 1.192 470 F HN -0.312 nan 8.300 nan 0.000 0.476 471 A N 2.536 125.445 122.820 0.149 0.000 2.303 471 A HA 0.904 5.227 4.320 0.004 0.000 0.317 471 A C -0.432 177.183 177.584 0.051 0.000 1.149 471 A CA -0.696 51.374 52.037 0.054 0.000 0.822 471 A CB 0.804 19.812 19.000 0.013 0.000 1.131 471 A HN 0.867 nan 8.150 nan 0.000 0.493 472 R N 0.155 120.662 120.500 0.012 0.000 2.744 472 R HA 0.475 4.817 4.340 0.004 0.000 0.279 472 R C -0.718 175.571 176.300 -0.018 0.000 0.977 472 R CA -1.115 54.988 56.100 0.005 0.000 0.906 472 R CB 1.766 32.075 30.300 0.015 0.000 1.197 472 R HN 0.711 nan 8.270 nan 0.000 0.463 473 R N 2.174 122.667 120.500 -0.011 0.000 2.401 473 R HA 0.179 4.521 4.340 0.004 0.000 0.299 473 R C -0.644 175.637 176.300 -0.032 0.000 1.064 473 R CA 0.432 56.519 56.100 -0.021 0.000 1.000 473 R CB 0.473 30.772 30.300 -0.002 0.000 0.973 473 R HN 0.434 nan 8.270 nan 0.000 0.438 474 R N 2.895 123.356 120.500 -0.065 0.000 2.837 474 R HA 0.277 4.619 4.340 0.004 0.000 0.271 474 R C -0.997 175.205 176.300 -0.164 0.000 0.993 474 R CA -1.216 54.831 56.100 -0.088 0.000 0.931 474 R CB 1.493 31.761 30.300 -0.052 0.000 1.206 474 R HN 0.557 nan 8.270 nan 0.000 0.474 475 Q N 1.406 121.025 119.800 -0.302 0.000 2.303 475 Q HA 0.367 4.709 4.340 0.004 0.000 0.257 475 Q C -1.296 174.555 176.000 -0.247 0.000 0.941 475 Q CA -0.496 55.041 55.803 -0.444 0.000 0.931 475 Q CB 0.937 28.986 28.738 -1.147 0.000 1.215 475 Q HN 0.409 nan 8.270 nan 0.000 0.437 476 L N 5.226 126.378 121.223 -0.118 0.000 2.295 476 L HA 0.575 4.917 4.340 0.004 0.000 0.285 476 L C -1.681 175.284 176.870 0.158 0.000 1.035 476 L CA -0.250 54.574 54.840 -0.027 0.000 0.806 476 L CB 1.052 42.943 42.059 -0.280 0.000 1.214 476 L HN 0.724 nan 8.230 nan 0.000 0.426 477 L N 6.086 127.442 121.223 0.222 0.000 2.372 477 L HA 0.473 4.816 4.340 0.004 0.000 0.273 477 L C -0.981 176.116 176.870 0.378 0.000 0.989 477 L CA -0.437 54.581 54.840 0.297 0.000 0.841 477 L CB 1.687 43.915 42.059 0.281 0.000 1.225 477 L HN 0.475 nan 8.230 nan 0.000 0.414 478 L N 3.886 125.338 121.223 0.382 0.000 2.264 478 L HA 0.795 5.137 4.340 0.004 0.000 0.289 478 L C 0.246 177.271 176.870 0.258 0.000 1.044 478 L CA 0.494 55.548 54.840 0.357 0.000 0.807 478 L CB 1.294 43.600 42.059 0.412 0.000 1.192 478 L HN 0.751 nan 8.230 nan 0.000 0.425 479 T N 0.847 115.541 114.554 0.234 0.000 2.901 479 T HA 0.544 4.897 4.350 0.004 0.000 0.293 479 T C -0.389 174.372 174.700 0.103 0.000 1.084 479 T CA -0.768 61.461 62.100 0.214 0.000 1.008 479 T CB 1.100 70.164 68.868 0.327 0.000 1.170 479 T HN 0.781 nan 8.240 nan 0.000 0.509 480 E N 0.083 120.347 120.200 0.106 0.000 2.436 480 E HA 0.418 4.771 4.350 0.004 0.000 0.262 480 E C 0.957 177.591 176.600 0.056 0.000 1.063 480 E CA -0.011 56.409 56.400 0.033 0.000 0.944 480 E CB -0.150 29.588 29.700 0.064 0.000 0.950 480 E HN 1.225 nan 8.360 nan 0.000 0.444 481 G N 2.135 110.888 108.800 -0.078 0.000 3.736 481 G HA2 -0.123 3.840 3.960 0.004 0.000 0.196 481 G HA3 -0.123 3.840 3.960 0.004 0.000 0.196 481 G C -2.299 172.389 174.900 -0.354 0.000 1.811 481 G CA -0.121 44.912 45.100 -0.111 0.000 1.175 481 G HN 0.624 nan 8.290 nan 0.000 0.429 482 P HA 0.639 nan 4.420 nan 0.000 0.278 482 P C -0.883 175.848 177.300 -0.949 0.000 1.266 482 P CA -0.245 62.363 63.100 -0.820 0.000 0.807 482 P CB 0.799 31.512 31.700 -1.646 0.000 1.094 483 H N -0.493 118.298 119.070 -0.464 0.000 2.961 483 H HA 0.467 5.026 4.556 0.004 0.000 0.371 483 H C -0.962 174.361 175.328 -0.008 0.000 1.190 483 H CA -0.572 55.306 56.048 -0.284 0.000 1.138 483 H CB 1.794 31.189 29.762 -0.611 0.000 1.816 483 H HN 0.195 nan 8.280 nan 0.000 0.551 484 L N 3.076 124.421 121.223 0.203 0.000 2.388 484 L HA 0.287 4.630 4.340 0.004 0.000 0.267 484 L C -1.158 175.719 176.870 0.011 0.000 0.995 484 L CA -0.525 54.434 54.840 0.199 0.000 0.864 484 L CB 0.560 42.759 42.059 0.234 0.000 1.216 484 L HN 0.440 nan 8.230 nan 0.000 0.430 485 Y N 2.266 122.667 120.300 0.167 0.000 2.352 485 Y HA 0.509 5.062 4.550 0.004 0.000 0.326 485 Y C -0.305 175.628 175.900 0.054 0.000 1.166 485 Y CA -0.688 57.438 58.100 0.042 0.000 1.182 485 Y CB 1.220 39.700 38.460 0.034 0.000 1.216 485 Y HN 0.362 nan 8.280 nan 0.000 0.474 486 Y N -1.005 119.347 120.300 0.086 0.000 2.406 486 Y HA 0.795 5.348 4.550 0.004 0.000 0.340 486 Y C -1.541 174.308 175.900 -0.085 0.000 0.975 486 Y CA -1.661 56.411 58.100 -0.046 0.000 1.056 486 Y CB 0.595 39.004 38.460 -0.085 0.000 1.210 486 Y HN 0.299 nan 8.280 nan 0.000 0.448 487 V N 2.865 122.724 119.914 -0.091 0.000 2.604 487 V HA 0.243 4.365 4.120 0.004 0.000 0.305 487 V C -0.736 175.253 176.094 -0.174 0.000 1.043 487 V CA -0.794 61.352 62.300 -0.257 0.000 0.888 487 V CB 1.925 33.444 31.823 -0.507 0.000 0.995 487 V HN 0.865 nan 8.190 nan 0.000 0.429 488 D N 6.824 127.159 120.400 -0.109 0.000 2.346 488 D HA 0.165 4.808 4.640 0.004 0.000 0.260 488 D C -1.346 174.971 176.300 0.028 0.000 1.252 488 D CA -1.773 52.212 54.000 -0.024 0.000 0.895 488 D CB 1.845 42.650 40.800 0.009 0.000 1.097 488 D HN 0.266 nan 8.370 nan 0.000 0.489 489 P HA -0.069 nan 4.420 nan 0.000 0.231 489 P C 1.298 178.749 177.300 0.252 0.000 1.168 489 P CA 0.160 63.429 63.100 0.283 0.000 0.779 489 P CB 0.683 32.495 31.700 0.187 0.000 0.844 490 V N 0.958 120.955 119.914 0.138 0.000 2.426 490 V HA -0.028 4.094 4.120 0.004 0.000 0.242 490 V C 2.087 178.240 176.094 0.097 0.000 1.036 490 V CA 1.579 63.942 62.300 0.106 0.000 1.044 490 V CB -0.986 30.878 31.823 0.069 0.000 0.688 490 V HN 0.128 nan 8.190 nan 0.000 0.462 491 N N 0.029 118.782 118.700 0.088 0.000 2.353 491 N HA 0.002 4.744 4.740 0.004 0.000 0.185 491 N C -0.125 175.452 175.510 0.111 0.000 1.098 491 N CA 0.093 53.192 53.050 0.082 0.000 0.872 491 N CB 0.169 38.692 38.487 0.061 0.000 0.970 491 N HN 0.307 nan 8.380 nan 0.000 0.467 492 K N 0.541 121.026 120.400 0.141 0.000 3.393 492 K HA -0.139 4.184 4.320 0.004 0.000 0.272 492 K C -0.867 175.872 176.600 0.232 0.000 1.004 492 K CA 0.244 56.668 56.287 0.227 0.000 0.764 492 K CB -2.064 30.607 32.500 0.286 0.000 1.373 492 K HN 0.159 nan 8.250 nan 0.000 0.458 493 V N 0.772 120.696 119.914 0.017 0.000 2.808 493 V HA 0.476 4.599 4.120 0.004 0.000 0.308 493 V C -0.692 175.328 176.094 -0.123 0.000 1.099 493 V CA -1.348 60.989 62.300 0.062 0.000 0.920 493 V CB 2.067 33.937 31.823 0.079 0.000 1.014 493 V HN 0.346 nan 8.190 nan 0.000 0.425 494 L N 7.150 128.343 121.223 -0.050 0.000 2.455 494 L HA 0.409 4.752 4.340 0.004 0.000 0.272 494 L C 1.019 177.837 176.870 -0.085 0.000 1.174 494 L CA 0.782 55.561 54.840 -0.101 0.000 0.869 494 L CB 0.675 42.761 42.059 0.045 0.000 1.130 494 L HN 0.694 nan 8.230 nan 0.000 0.474 495 K N 3.697 124.000 120.400 -0.162 0.000 2.335 495 K HA 0.480 4.802 4.320 0.004 0.000 0.195 495 K C 0.554 176.977 176.600 -0.294 0.000 1.058 495 K CA 0.648 56.869 56.287 -0.109 0.000 0.988 495 K CB 0.592 33.145 32.500 0.088 0.000 0.880 495 K HN 0.852 nan 8.250 nan 0.000 0.513 496 G N 0.265 108.613 108.800 -0.755 0.000 2.317 496 G HA2 0.227 4.189 3.960 0.004 0.000 0.293 496 G HA3 0.227 4.189 3.960 0.004 0.000 0.293 496 G C -1.810 172.596 174.900 -0.823 0.000 1.287 496 G CA -0.742 43.932 45.100 -0.710 0.000 0.850 496 G HN -0.052 nan 8.290 nan 0.000 0.515 497 E N -0.888 119.114 120.200 -0.329 0.000 2.343 497 E HA 0.524 4.877 4.350 0.004 0.000 0.270 497 E C -0.689 175.887 176.600 -0.040 0.000 0.895 497 E CA -0.840 55.474 56.400 -0.143 0.000 0.767 497 E CB 2.801 32.461 29.700 -0.067 0.000 1.248 497 E HN 0.384 nan 8.360 nan 0.000 0.440 498 I N 3.888 124.367 120.570 -0.152 0.000 2.325 498 I HA 0.204 4.376 4.170 0.004 0.000 0.291 498 I C -2.059 173.951 176.117 -0.178 0.000 1.019 498 I CA -1.968 59.052 61.300 -0.466 0.000 1.302 498 I CB 0.705 38.299 38.000 -0.676 0.000 1.401 498 I HN 0.123 nan 8.210 nan 0.000 0.485 499 P HA 0.030 nan 4.420 nan 0.000 0.276 499 P C -1.215 176.086 177.300 0.001 0.000 1.235 499 P CA -0.206 62.914 63.100 0.034 0.000 0.772 499 P CB 0.385 32.130 31.700 0.074 0.000 0.871 500 W N 2.681 123.974 121.300 -0.011 0.000 2.316 500 W HA 0.422 5.084 4.660 0.004 0.000 0.321 500 W C 0.822 177.404 176.519 0.106 0.000 1.203 500 W CA 0.813 58.199 57.345 0.068 0.000 1.214 500 W CB 1.150 30.647 29.460 0.061 0.000 1.169 500 W HN 0.470 nan 8.180 nan 0.000 0.561 501 S N -0.148 115.743 115.700 0.317 0.000 2.661 501 S HA 0.431 4.903 4.470 0.004 0.000 0.268 501 S C 0.492 174.963 174.600 -0.215 0.000 1.162 501 S CA -0.117 58.169 58.200 0.144 0.000 0.817 501 S CB 0.941 64.173 63.200 0.054 0.000 1.141 501 S HN 0.558 nan 8.310 nan 0.000 0.477 502 Q N 0.273 119.702 119.800 -0.618 0.000 2.226 502 Q HA -0.010 4.333 4.340 0.004 0.000 0.204 502 Q C 1.491 177.509 176.000 0.030 0.000 0.975 502 Q CA 2.232 57.621 55.803 -0.689 0.000 0.866 502 Q CB -1.215 27.234 28.738 -0.482 0.000 0.915 502 Q HN 0.870 nan 8.270 nan 0.000 0.440 503 E N -0.622 119.564 120.200 -0.024 0.000 2.481 503 E HA 0.193 4.546 4.350 0.004 0.000 0.195 503 E C 0.520 177.095 176.600 -0.041 0.000 1.047 503 E CA -0.390 56.008 56.400 -0.003 0.000 0.867 503 E CB -0.039 29.650 29.700 -0.018 0.000 0.858 503 E HN 0.674 nan 8.360 nan 0.000 0.513 504 L N 2.424 123.615 121.223 -0.053 0.000 2.453 504 L HA 0.079 4.421 4.340 0.004 0.000 0.272 504 L C -0.073 176.647 176.870 -0.250 0.000 1.182 504 L CA 0.062 54.792 54.840 -0.183 0.000 0.858 504 L CB 0.256 42.070 42.059 -0.408 0.000 1.120 504 L HN -0.016 nan 8.230 nan 0.000 0.474 505 R N 5.043 125.418 120.500 -0.208 0.000 2.535 505 R HA 0.625 4.967 4.340 0.004 0.000 0.274 505 R C -3.073 173.173 176.300 -0.090 0.000 1.090 505 R CA -1.610 54.356 56.100 -0.222 0.000 0.930 505 R CB 1.534 31.707 30.300 -0.211 0.000 1.223 505 R HN 0.301 nan 8.270 nan 0.000 0.441 506 P HA 0.229 nan 4.420 nan 0.000 0.284 506 P C -1.346 175.974 177.300 0.034 0.000 1.258 506 P CA -0.386 62.708 63.100 -0.011 0.000 0.824 506 P CB 1.629 33.342 31.700 0.021 0.000 1.038 507 E N 0.896 121.122 120.200 0.042 0.000 2.274 507 E HA 0.567 4.920 4.350 0.004 0.000 0.269 507 E C -1.572 174.985 176.600 -0.072 0.000 0.891 507 E CA -0.960 55.467 56.400 0.044 0.000 0.784 507 E CB 1.380 31.205 29.700 0.208 0.000 1.225 507 E HN 0.443 nan 8.360 nan 0.000 0.412 508 A N 3.492 126.300 122.820 -0.020 0.000 2.252 508 A HA 0.545 4.868 4.320 0.004 0.000 0.309 508 A C 0.838 178.381 177.584 -0.070 0.000 1.285 508 A CA 0.171 52.199 52.037 -0.015 0.000 0.900 508 A CB 1.001 20.093 19.000 0.154 0.000 1.157 508 A HN 0.811 nan 8.150 nan 0.000 0.536 509 K N 2.270 122.543 120.400 -0.211 0.000 2.116 509 K HA 0.076 4.399 4.320 0.004 0.000 0.203 509 K C 0.478 177.084 176.600 0.010 0.000 1.052 509 K CA 1.927 58.139 56.287 -0.125 0.000 0.952 509 K CB -0.673 31.705 32.500 -0.204 0.000 0.729 509 K HN 1.149 nan 8.250 nan 0.000 0.446 510 N N -3.155 115.565 118.700 0.034 0.000 3.387 510 N HA 0.257 4.999 4.740 0.004 0.000 0.294 510 N C 0.193 175.739 175.510 0.060 0.000 1.519 510 N CA -0.175 52.935 53.050 0.100 0.000 0.875 510 N CB -0.269 38.292 38.487 0.123 0.000 1.657 510 N HN 0.087 nan 8.380 nan 0.000 0.527 511 F N -1.253 118.564 119.950 -0.222 0.000 2.771 511 F HA 0.483 5.012 4.527 0.003 0.000 0.299 511 F C 0.736 176.419 175.800 -0.195 0.000 1.177 511 F CA 0.172 57.928 58.000 -0.406 0.000 1.450 511 F CB -0.673 38.138 39.000 -0.315 0.000 1.114 511 F HN 0.486 nan 8.300 nan 0.000 0.587 512 K N -0.357 120.028 120.400 -0.025 0.000 2.387 512 K HA 0.188 4.511 4.320 0.004 0.000 0.197 512 K C 0.099 176.721 176.600 0.037 0.000 1.127 512 K CA 0.498 56.726 56.287 -0.097 0.000 0.950 512 K CB 0.395 32.827 32.500 -0.113 0.000 1.017 512 K HN 0.039 nan 8.250 nan 0.000 0.519 513 T N 2.280 116.860 114.554 0.044 0.000 2.797 513 T HA 0.508 4.860 4.350 0.004 0.000 0.279 513 T C -0.887 173.804 174.700 -0.016 0.000 0.991 513 T CA -0.586 61.517 62.100 0.005 0.000 0.979 513 T CB 0.630 69.484 68.868 -0.023 0.000 0.943 513 T HN 0.084 nan 8.240 nan 0.000 0.444 514 F N 1.207 120.980 119.950 -0.295 0.000 2.631 514 F HA 0.861 5.391 4.527 0.004 0.000 0.308 514 F C -2.179 173.419 175.800 -0.337 0.000 1.097 514 F CA -2.099 55.642 58.000 -0.432 0.000 0.952 514 F CB 0.926 39.783 39.000 -0.238 0.000 1.307 514 F HN 0.280 nan 8.300 nan 0.000 0.450 515 F N 1.292 121.139 119.950 -0.172 0.000 2.492 515 F HA 0.756 5.285 4.527 0.004 0.000 0.327 515 F C -0.472 175.062 175.800 -0.443 0.000 1.079 515 F CA -2.020 55.678 58.000 -0.505 0.000 0.967 515 F CB 1.850 40.420 39.000 -0.717 0.000 1.169 515 F HN 0.400 nan 8.300 nan 0.000 0.472 516 V N 2.850 122.585 119.914 -0.298 0.000 2.350 516 V HA 0.301 4.423 4.120 0.004 0.000 0.285 516 V C -0.456 175.480 176.094 -0.264 0.000 1.014 516 V CA -0.761 61.393 62.300 -0.244 0.000 0.831 516 V CB 0.777 32.482 31.823 -0.195 0.000 1.000 516 V HN 0.621 nan 8.190 nan 0.000 0.433 517 H N 3.294 122.318 119.070 -0.077 0.000 2.527 517 H HA 0.593 5.152 4.556 0.004 0.000 0.321 517 H C 0.394 175.668 175.328 -0.089 0.000 1.087 517 H CA -0.028 55.965 56.048 -0.092 0.000 1.337 517 H CB 1.930 31.640 29.762 -0.087 0.000 1.440 517 H HN 0.753 nan 8.280 nan 0.000 0.490 518 T N -0.246 114.351 114.554 0.072 0.000 2.901 518 T HA 0.250 4.603 4.350 0.004 0.000 0.293 518 T C -2.058 172.657 174.700 0.025 0.000 1.084 518 T CA -2.163 59.955 62.100 0.030 0.000 1.008 518 T CB 2.284 71.183 68.868 0.051 0.000 1.170 518 T HN 0.078 nan 8.240 nan 0.000 0.509 519 P HA -0.056 nan 4.420 nan 0.000 0.216 519 P C 1.052 178.351 177.300 -0.001 0.000 1.153 519 P CA 1.159 64.259 63.100 -0.001 0.000 0.858 519 P CB 0.048 31.749 31.700 0.002 0.000 0.789 520 N N -1.740 116.967 118.700 0.012 0.000 2.299 520 N HA 0.057 4.799 4.740 0.004 0.000 0.187 520 N C 0.168 175.662 175.510 -0.027 0.000 1.099 520 N CA 0.018 53.069 53.050 0.000 0.000 0.867 520 N CB 0.332 38.829 38.487 0.018 0.000 0.974 520 N HN -0.119 nan 8.380 nan 0.000 0.477 521 R N -1.104 119.375 120.500 -0.036 0.000 2.736 521 R HA 0.220 4.562 4.340 0.004 0.000 0.250 521 R C -1.733 174.469 176.300 -0.162 0.000 1.098 521 R CA -0.434 55.579 56.100 -0.146 0.000 0.978 521 R CB 0.622 30.766 30.300 -0.260 0.000 1.263 521 R HN -0.082 nan 8.270 nan 0.000 0.460 522 T N 3.678 118.080 114.554 -0.253 0.000 2.829 522 T HA 0.427 4.780 4.350 0.004 0.000 0.282 522 T C -1.188 173.103 174.700 -0.682 0.000 0.990 522 T CA -0.132 61.749 62.100 -0.365 0.000 1.028 522 T CB 0.408 69.053 68.868 -0.372 0.000 0.951 522 T HN 0.267 nan 8.240 nan 0.000 0.460 523 Y N 1.727 121.688 120.300 -0.564 0.000 2.330 523 Y HA 0.451 5.003 4.550 0.004 0.000 0.336 523 Y C -0.439 175.053 175.900 -0.679 0.000 1.036 523 Y CA -0.973 56.830 58.100 -0.494 0.000 1.125 523 Y CB 0.867 39.100 38.460 -0.377 0.000 1.194 523 Y HN 0.572 nan 8.280 nan 0.000 0.469 524 Y N 4.037 124.238 120.300 -0.166 0.000 2.356 524 Y HA 0.578 5.130 4.550 0.004 0.000 0.334 524 Y C -0.561 175.190 175.900 -0.250 0.000 0.958 524 Y CA -0.675 57.341 58.100 -0.139 0.000 1.196 524 Y CB 0.785 39.151 38.460 -0.157 0.000 1.137 524 Y HN 0.368 nan 8.280 nan 0.000 0.485 525 L N 4.114 125.139 121.223 -0.330 0.000 2.323 525 L HA 0.734 5.076 4.340 0.004 0.000 0.265 525 L C -0.636 175.962 176.870 -0.454 0.000 1.012 525 L CA -1.025 53.463 54.840 -0.587 0.000 0.820 525 L CB 2.376 43.681 42.059 -1.257 0.000 1.334 525 L HN 0.510 nan 8.230 nan 0.000 0.427 526 M N 1.498 120.929 119.600 -0.282 0.000 2.326 526 M HA 0.282 4.764 4.480 0.004 0.000 0.292 526 M C -1.604 174.688 176.300 -0.014 0.000 1.081 526 M CA -0.561 54.682 55.300 -0.095 0.000 0.919 526 M CB 2.485 35.051 32.600 -0.056 0.000 1.634 526 M HN 0.383 nan 8.290 nan 0.000 0.451 527 D N 5.114 125.573 120.400 0.098 0.000 2.396 527 D HA 0.292 4.935 4.640 0.004 0.000 0.225 527 D C -1.759 174.549 176.300 0.013 0.000 1.121 527 D CA -1.933 52.142 54.000 0.124 0.000 0.853 527 D CB 1.453 42.392 40.800 0.232 0.000 1.043 527 D HN 0.227 nan 8.370 nan 0.000 0.500 528 P HA -0.089 nan 4.420 nan 0.000 0.234 528 P C 0.880 178.155 177.300 -0.043 0.000 1.167 528 P CA 0.554 63.640 63.100 -0.024 0.000 0.763 528 P CB 0.127 31.826 31.700 -0.002 0.000 0.835 529 S N -1.538 114.145 115.700 -0.027 0.000 2.548 529 S HA 0.283 4.755 4.470 0.004 0.000 0.215 529 S C 1.562 176.075 174.600 -0.144 0.000 0.976 529 S CA 0.461 58.633 58.200 -0.047 0.000 0.908 529 S CB -1.230 61.977 63.200 0.011 0.000 0.781 529 S HN 0.247 nan 8.310 nan 0.000 0.519 530 G N 1.961 110.607 108.800 -0.258 0.000 2.221 530 G HA2 -0.231 3.731 3.960 0.004 0.000 0.265 530 G HA3 -0.231 3.731 3.960 0.004 0.000 0.265 530 G C 0.068 174.779 174.900 -0.314 0.000 1.041 530 G CA 0.255 45.018 45.100 -0.562 0.000 0.807 530 G HN 0.569 nan 8.290 nan 0.000 0.502 531 N N -0.034 118.592 118.700 -0.124 0.000 2.541 531 N HA 0.410 5.153 4.740 0.004 0.000 0.297 531 N C 1.784 177.266 175.510 -0.047 0.000 1.503 531 N CA 0.464 53.478 53.050 -0.059 0.000 0.919 531 N CB 0.705 39.158 38.487 -0.057 0.000 1.305 531 N HN 0.468 nan 8.380 nan 0.000 0.501 532 A N 0.229 122.983 122.820 -0.110 0.000 1.940 532 A HA -0.208 4.115 4.320 0.004 0.000 0.219 532 A C 1.648 179.106 177.584 -0.211 0.000 1.176 532 A CA 1.314 53.221 52.037 -0.215 0.000 0.631 532 A CB -0.481 18.450 19.000 -0.115 0.000 0.814 532 A HN 0.363 nan 8.150 nan 0.000 0.446 533 H N -0.036 119.009 119.070 -0.043 0.000 2.387 533 H HA -0.038 4.521 4.556 0.004 0.000 0.299 533 H C 1.908 177.188 175.328 -0.079 0.000 1.090 533 H CA 1.543 57.562 56.048 -0.048 0.000 1.332 533 H CB -0.232 29.530 29.762 -0.001 0.000 1.386 533 H HN 0.546 nan 8.280 nan 0.000 0.516 534 K N -0.237 120.167 120.400 0.007 0.000 2.097 534 K HA -0.150 4.172 4.320 0.004 0.000 0.205 534 K C 2.202 178.695 176.600 -0.179 0.000 1.050 534 K CA 0.905 57.130 56.287 -0.104 0.000 0.938 534 K CB -0.171 32.219 32.500 -0.184 0.000 0.718 534 K HN 0.261 nan 8.250 nan 0.000 0.442 535 W N 0.841 121.980 121.300 -0.269 0.000 2.335 535 W HA -0.266 4.396 4.660 0.004 0.000 0.311 535 W C 2.498 178.849 176.519 -0.280 0.000 1.213 535 W CA 0.563 57.688 57.345 -0.367 0.000 1.274 535 W CB -0.570 28.374 29.460 -0.860 0.000 1.148 535 W HN 0.099 nan 8.180 nan 0.000 0.498 536 C N -0.799 118.463 119.300 -0.063 0.000 2.429 536 C HA -0.179 4.283 4.460 0.004 0.000 0.277 536 C C 2.664 177.683 174.990 0.048 0.000 1.262 536 C CA 1.176 60.192 59.018 -0.003 0.000 1.733 536 C CB -1.463 26.273 27.740 -0.007 0.000 2.010 536 C HN 0.366 nan 8.230 nan 0.000 0.483 537 R N 1.311 121.830 120.500 0.032 0.000 2.083 537 R HA -0.189 4.154 4.340 0.004 0.000 0.237 537 R C 2.147 178.490 176.300 0.071 0.000 1.137 537 R CA 1.926 58.049 56.100 0.040 0.000 0.951 537 R CB -0.246 30.062 30.300 0.014 0.000 0.851 537 R HN 0.307 nan 8.270 nan 0.000 0.434 538 K N 0.604 121.037 120.400 0.054 0.000 2.097 538 K HA -0.006 4.316 4.320 0.004 0.000 0.205 538 K C 1.844 178.563 176.600 0.198 0.000 1.050 538 K CA 1.349 57.685 56.287 0.082 0.000 0.938 538 K CB -0.178 32.314 32.500 -0.014 0.000 0.718 538 K HN 0.265 nan 8.250 nan 0.000 0.442 539 I N 0.458 121.183 120.570 0.258 0.000 2.179 539 I HA -0.293 3.880 4.170 0.004 0.000 0.242 539 I C 2.336 178.706 176.117 0.421 0.000 1.088 539 I CA 1.045 62.585 61.300 0.400 0.000 1.357 539 I CB -0.253 37.936 38.000 0.314 0.000 1.051 539 I HN 0.250 nan 8.210 nan 0.000 0.409 540 Q N 0.484 120.441 119.800 0.262 0.000 2.084 540 Q HA -0.266 4.076 4.340 0.004 0.000 0.202 540 Q C 2.032 178.250 176.000 0.363 0.000 0.978 540 Q CA 1.624 57.593 55.803 0.276 0.000 0.844 540 Q CB -0.294 28.523 28.738 0.133 0.000 0.898 540 Q HN 0.548 nan 8.270 nan 0.000 0.426 541 E N -0.390 119.959 120.200 0.248 0.000 2.077 541 E HA -0.139 4.214 4.350 0.004 0.000 0.193 541 E C 1.972 178.694 176.600 0.202 0.000 0.989 541 E CA 1.185 57.703 56.400 0.196 0.000 0.800 541 E CB 0.242 30.017 29.700 0.123 0.000 0.746 541 E HN 0.112 nan 8.360 nan 0.000 0.452 542 V N 0.179 120.235 119.914 0.237 0.000 2.358 542 V HA -0.222 3.901 4.120 0.004 0.000 0.246 542 V C 1.887 178.101 176.094 0.200 0.000 1.047 542 V CA 1.912 64.298 62.300 0.144 0.000 1.035 542 V CB -0.694 31.187 31.823 0.097 0.000 0.658 542 V HN 0.521 nan 8.190 nan 0.000 0.452 543 W N 1.353 122.847 121.300 0.324 0.000 2.317 543 W HA -0.224 4.438 4.660 0.004 0.000 0.318 543 W C 2.729 179.419 176.519 0.286 0.000 1.227 543 W CA 2.054 59.686 57.345 0.479 0.000 1.269 543 W CB -0.214 29.544 29.460 0.497 0.000 1.155 543 W HN 0.039 nan 8.180 nan 0.000 0.484 544 R N -0.213 120.501 120.500 0.357 0.000 2.081 544 R HA -0.244 4.099 4.340 0.004 0.000 0.235 544 R C 2.330 178.575 176.300 -0.092 0.000 1.131 544 R CA 1.872 58.017 56.100 0.074 0.000 0.960 544 R CB -0.950 29.474 30.300 0.207 0.000 0.856 544 R HN 0.432 nan 8.270 nan 0.000 0.436 545 Q N 0.735 120.509 119.800 -0.043 0.000 2.050 545 Q HA -0.235 4.108 4.340 0.004 0.000 0.202 545 Q C 2.142 178.054 176.000 -0.147 0.000 0.980 545 Q CA 1.719 57.477 55.803 -0.076 0.000 0.840 545 Q CB 0.039 28.757 28.738 -0.035 0.000 0.898 545 Q HN 0.046 nan 8.270 nan 0.000 0.424 546 R N -0.840 119.479 120.500 -0.302 0.000 2.075 546 R HA -0.089 4.254 4.340 0.004 0.000 0.226 546 R C 1.481 177.396 176.300 -0.642 0.000 1.114 546 R CA 1.766 57.539 56.100 -0.544 0.000 0.972 546 R CB -0.416 29.332 30.300 -0.920 0.000 0.869 546 R HN 0.354 nan 8.270 nan 0.000 0.437 547 Y N -0.173 119.909 120.300 -0.365 0.000 2.441 547 Y HA 0.252 4.804 4.550 0.004 0.000 0.288 547 Y C 2.186 177.871 175.900 -0.359 0.000 1.118 547 Y CA 0.506 58.360 58.100 -0.409 0.000 1.215 547 Y CB -0.018 38.056 38.460 -0.643 0.000 1.118 547 Y HN 0.072 nan 8.280 nan 0.000 0.547 548 Q N -0.504 119.125 119.800 -0.285 0.000 2.033 548 Q HA -0.084 4.259 4.340 0.004 0.000 0.196 548 Q C 2.101 177.980 176.000 -0.201 0.000 0.970 548 Q CA 1.770 57.455 55.803 -0.197 0.000 0.828 548 Q CB -0.192 28.451 28.738 -0.158 0.000 0.895 548 Q HN 0.275 nan 8.270 nan 0.000 0.440 549 S N -0.449 115.086 115.700 -0.275 0.000 2.458 549 S HA 0.002 4.475 4.470 0.004 0.000 0.223 549 S C 0.226 174.421 174.600 -0.675 0.000 1.019 549 S CA 0.477 58.405 58.200 -0.454 0.000 0.937 549 S CB 0.129 63.020 63.200 -0.515 0.000 0.788 549 S HN 0.379 nan 8.310 nan 0.000 0.511 550 H N 0.790 119.772 119.070 -0.146 0.000 2.624 550 H HA 0.302 4.861 4.556 0.004 0.000 0.233 550 H C -2.694 172.558 175.328 -0.128 0.000 1.376 550 H CA -1.552 54.418 56.048 -0.131 0.000 1.137 550 H CB 0.418 30.093 29.762 -0.145 0.000 1.867 550 H HN 0.265 nan 8.280 nan 0.000 0.547 551 P HA 0.050 nan 4.420 nan 0.000 0.274 551 P C 0.273 177.579 177.300 0.009 0.000 1.237 551 P CA 0.103 63.199 63.100 -0.008 0.000 0.793 551 P CB 0.991 32.686 31.700 -0.008 0.000 0.977 552 D N -1.008 119.402 120.400 0.016 0.000 2.723 552 D HA -0.167 4.475 4.640 0.004 0.000 0.236 552 D C -0.142 176.165 176.300 0.011 0.000 1.138 552 D CA 0.904 54.913 54.000 0.015 0.000 0.676 552 D CB -1.273 39.535 40.800 0.013 0.000 1.069 552 D HN 0.615 nan 8.370 nan 0.000 0.430 553 A N 0.064 122.887 122.820 0.006 0.000 2.483 553 A HA 0.542 4.865 4.320 0.004 0.000 0.238 553 A C 1.063 178.646 177.584 -0.002 0.000 1.070 553 A CA 0.393 52.428 52.037 -0.003 0.000 0.770 553 A CB 0.441 19.426 19.000 -0.024 0.000 1.008 553 A HN 0.917 nan 8.150 nan 0.000 0.497 554 A N 1.066 123.883 122.820 -0.005 0.000 2.511 554 A HA 0.382 4.705 4.320 0.004 0.000 0.242 554 A C 1.105 178.686 177.584 -0.004 0.000 1.069 554 A CA 0.349 52.384 52.037 -0.003 0.000 0.763 554 A CB -0.120 18.877 19.000 -0.005 0.000 1.001 554 A HN 2.031 nan 8.150 nan 0.000 0.498 555 V N -1.219 118.696 119.914 0.001 0.000 3.643 555 V HA 0.269 4.391 4.120 0.004 0.000 0.280 555 V C 0.374 176.470 176.094 0.004 0.000 1.351 555 V CA 0.313 62.615 62.300 0.003 0.000 1.073 555 V CB -0.656 31.172 31.823 0.009 0.000 0.863 555 V HN 0.755 nan 8.190 nan 0.000 0.436 556 Q N 0.000 119.801 119.800 0.002 0.000 2.315 556 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 556 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 556 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 556 Q HN 0.000 nan 8.270 nan 0.000 0.481