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 1ngn_1_A DATA FIRST_RESID 411 DATA SEQUENCE KWTPPRSPFN LVQEILFHDP WKLLIATIFL NRTSGKMAIP VLWEFLEKYP DATA SEQUENCE SAEVARAADW RDVSELLKPL GLYDLRAKTI IKFSDEYLTK QWRYPIELHG DATA SEQUENCE IGKYGNDSYR IFCVNEWKQV HPEDHKLNKY HDWLWENHEK LSLS 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 411 K HA 0.000 nan 4.320 nan 0.000 0.191 411 K C 0.000 176.729 176.600 0.215 0.000 0.988 411 K CA 0.000 56.388 56.287 0.169 0.000 0.838 411 K CB 0.000 32.589 32.500 0.148 0.000 1.064 412 W N 4.634 125.971 121.300 0.063 0.000 2.419 412 W HA 0.284 4.944 4.660 0.000 0.000 0.312 412 W C -1.275 175.241 176.519 -0.006 0.000 1.323 412 W CA 0.725 58.090 57.345 0.032 0.000 1.293 412 W CB 0.730 30.208 29.460 0.030 0.000 1.324 412 W HN -0.166 nan 8.180 nan 0.000 0.512 413 T N 8.655 122.743 114.554 -0.777 0.000 2.809 413 T HA 0.234 4.583 4.350 -0.001 0.000 0.296 413 T C -2.468 171.366 174.700 -1.443 0.000 1.015 413 T CA -1.262 60.300 62.100 -0.897 0.000 0.954 413 T CB 1.447 70.107 68.868 -0.348 0.000 0.950 413 T HN 0.217 nan 8.240 nan 0.000 0.450 414 P HA 0.202 nan 4.420 nan 0.000 0.267 414 P C -2.283 174.750 177.300 -0.445 0.000 1.209 414 P CA -1.210 61.282 63.100 -1.014 0.000 0.763 414 P CB -0.335 31.043 31.700 -0.537 0.000 0.816 415 P HA 0.117 nan 4.420 nan 0.000 0.270 415 P C -0.002 177.427 177.300 0.215 0.000 1.223 415 P CA 0.009 63.125 63.100 0.026 0.000 0.785 415 P CB 0.411 32.167 31.700 0.094 0.000 0.923 416 R N 1.183 121.779 120.500 0.160 0.000 2.298 416 R HA 0.476 4.815 4.340 -0.001 0.000 0.310 416 R C 0.794 177.028 176.300 -0.109 0.000 1.068 416 R CA -0.334 55.825 56.100 0.098 0.000 0.957 416 R CB -0.859 29.475 30.300 0.057 0.000 1.003 416 R HN 0.745 nan 8.270 nan 0.000 0.454 417 S N 2.332 117.832 115.700 -0.334 0.000 2.690 417 S HA 0.599 5.068 4.470 -0.001 0.000 0.291 417 S C -1.804 172.378 174.600 -0.696 0.000 1.138 417 S CA -1.081 56.458 58.200 -1.102 0.000 1.013 417 S CB 2.153 64.790 63.200 -0.939 0.000 1.053 417 S HN 0.542 nan 8.310 nan 0.000 0.539 418 P HA 0.196 nan 4.420 nan 0.000 0.253 418 P C 0.034 176.889 177.300 -0.742 0.000 1.281 418 P CA 0.299 62.948 63.100 -0.753 0.000 0.792 418 P CB -0.446 30.790 31.700 -0.773 0.000 1.193 419 F N -0.755 119.079 119.950 -0.194 0.000 2.721 419 F HA 0.196 4.722 4.527 -0.001 0.000 0.301 419 F C 1.673 177.464 175.800 -0.015 0.000 1.096 419 F CA 0.381 58.340 58.000 -0.069 0.000 1.308 419 F CB -1.203 37.777 39.000 -0.033 0.000 1.086 419 F HN -0.055 nan 8.300 nan 0.000 0.587 420 N N 1.753 120.505 118.700 0.087 0.000 2.699 420 N HA -0.215 4.524 4.740 -0.001 0.000 0.256 420 N C 0.078 175.645 175.510 0.095 0.000 0.993 420 N CA 0.642 53.738 53.050 0.076 0.000 0.759 420 N CB -2.493 nan 38.487 nan 0.000 0.906 420 N HN 0.296 nan 8.380 nan 0.000 0.541 421 L N -0.490 120.794 121.223 0.102 0.000 2.483 421 L HA 0.122 4.461 4.340 -0.001 0.000 0.276 421 L C 2.118 178.957 176.870 -0.053 0.000 1.213 421 L CA 0.252 55.106 54.840 0.023 0.000 0.843 421 L CB 0.950 42.990 42.059 -0.032 0.000 1.107 421 L HN 0.385 nan 8.230 nan 0.000 0.487 422 V N 2.575 122.451 119.914 -0.064 0.000 2.594 422 V HA -0.268 3.851 4.120 -0.001 0.000 0.253 422 V C 2.126 178.118 176.094 -0.169 0.000 1.069 422 V CA 1.728 63.995 62.300 -0.056 0.000 1.082 422 V CB -0.157 31.603 31.823 -0.106 0.000 0.680 422 V HN 0.894 nan 8.190 nan 0.000 0.469 423 Q N 0.025 119.591 119.800 -0.389 0.000 2.226 423 Q HA -0.188 4.151 4.340 -0.001 0.000 0.204 423 Q C 2.073 177.677 176.000 -0.660 0.000 0.975 423 Q CA 1.977 57.360 55.803 -0.702 0.000 0.866 423 Q CB -0.182 27.725 28.738 -1.385 0.000 0.915 423 Q HN 0.736 nan 8.270 nan 0.000 0.440 424 E N -0.371 119.569 120.200 -0.435 0.000 2.274 424 E HA -0.101 4.249 4.350 -0.001 0.000 0.194 424 E C 1.358 178.085 176.600 0.212 0.000 0.996 424 E CA 0.706 57.102 56.400 -0.007 0.000 0.840 424 E CB 0.083 29.826 29.700 0.072 0.000 0.772 424 E HN 0.408 nan 8.360 nan 0.000 0.491 425 I N 0.088 120.715 120.570 0.095 0.000 3.035 425 I HA -0.103 4.067 4.170 -0.001 0.000 0.271 425 I C 1.640 177.829 176.117 0.121 0.000 1.190 425 I CA 0.637 62.012 61.300 0.125 0.000 1.472 425 I CB 0.345 38.435 38.000 0.151 0.000 1.116 425 I HN 0.018 nan 8.210 nan 0.000 0.443 426 L N -0.169 121.064 121.223 0.016 0.000 2.693 426 L HA 0.129 4.468 4.340 -0.001 0.000 0.235 426 L C 2.014 178.707 176.870 -0.295 0.000 1.127 426 L CA -0.083 54.654 54.840 -0.172 0.000 0.914 426 L CB -0.320 41.666 42.059 -0.122 0.000 1.193 426 L HN 0.224 nan 8.230 nan 0.000 0.502 427 F N 0.608 120.502 119.950 -0.094 0.000 2.236 427 F HA -0.260 4.267 4.527 -0.001 0.000 0.302 427 F C 2.609 178.431 175.800 0.037 0.000 1.073 427 F CA 1.631 59.628 58.000 -0.005 0.000 1.336 427 F CB -1.195 37.870 39.000 0.109 0.000 1.040 427 F HN 0.295 nan 8.300 nan 0.000 0.507 428 H N -0.990 117.648 119.070 -0.720 0.000 2.457 428 H HA -0.069 4.486 4.556 -0.001 0.000 0.297 428 H C -0.268 175.052 175.328 -0.014 0.000 1.092 428 H CA 1.294 57.101 56.048 -0.401 0.000 1.309 428 H CB -0.672 28.793 29.762 -0.494 0.000 1.382 428 H HN 0.391 nan 8.280 nan 0.000 0.535 429 D N 1.130 121.283 120.400 -0.411 0.000 2.440 429 D HA 0.214 4.853 4.640 -0.001 0.000 0.252 429 D C -1.960 174.392 176.300 0.087 0.000 1.180 429 D CA -2.646 51.320 54.000 -0.057 0.000 0.894 429 D CB 1.775 42.520 40.800 -0.090 0.000 1.111 429 D HN -0.054 nan 8.370 nan 0.000 0.544 430 P HA -0.104 nan 4.420 nan 0.000 0.216 430 P C 1.306 178.807 177.300 0.335 0.000 1.150 430 P CA 0.799 64.162 63.100 0.439 0.000 0.843 430 P CB 0.094 32.242 31.700 0.746 0.000 0.787 431 W N 1.447 122.788 121.300 0.069 0.000 2.355 431 W HA -0.125 4.535 4.660 -0.001 0.000 0.309 431 W C 1.955 178.457 176.519 -0.028 0.000 1.206 431 W CA 1.659 58.843 57.345 -0.270 0.000 1.284 431 W CB -0.554 28.608 29.460 -0.496 0.000 1.145 431 W HN -0.187 nan 8.180 nan 0.000 0.502 432 K N -0.202 120.124 120.400 -0.123 0.000 2.097 432 K HA -0.184 4.135 4.320 -0.001 0.000 0.205 432 K C 1.946 178.350 176.600 -0.326 0.000 1.050 432 K CA 1.328 57.417 56.287 -0.331 0.000 0.938 432 K CB -0.823 31.639 32.500 -0.064 0.000 0.718 432 K HN 0.173 nan 8.250 nan 0.000 0.442 433 L N 1.551 122.658 121.223 -0.192 0.000 2.027 433 L HA -0.118 4.221 4.340 -0.001 0.000 0.206 433 L C 1.807 178.534 176.870 -0.238 0.000 1.074 433 L CA 1.645 56.378 54.840 -0.178 0.000 0.745 433 L CB -0.935 41.099 42.059 -0.041 0.000 0.898 433 L HN 0.165 nan 8.230 nan 0.000 0.433 434 L N -0.587 120.512 121.223 -0.207 0.000 2.093 434 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 434 L C 2.680 179.228 176.870 -0.537 0.000 1.085 434 L CA 0.543 55.185 54.840 -0.330 0.000 0.755 434 L CB -0.440 41.498 42.059 -0.201 0.000 0.904 434 L HN 0.221 nan 8.230 nan 0.000 0.435 435 I N 0.350 120.574 120.570 -0.576 0.000 2.179 435 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 435 I C 2.846 178.742 176.117 -0.367 0.000 1.088 435 I CA 1.680 62.651 61.300 -0.549 0.000 1.357 435 I CB -1.263 36.290 38.000 -0.745 0.000 1.051 435 I HN 0.207 nan 8.210 nan 0.000 0.409 436 A N 0.878 123.446 122.820 -0.421 0.000 1.917 436 A HA -0.273 4.046 4.320 -0.001 0.000 0.219 436 A C 2.399 179.849 177.584 -0.224 0.000 1.182 436 A CA 2.913 54.725 52.037 -0.376 0.000 0.633 436 A CB -1.237 17.533 19.000 -0.383 0.000 0.819 436 A HN 0.577 nan 8.150 nan 0.000 0.448 437 T N -1.912 112.468 114.554 -0.291 0.000 2.915 437 T HA -0.024 4.325 4.350 -0.001 0.000 0.269 437 T C 1.802 176.428 174.700 -0.123 0.000 1.071 437 T CA 1.311 63.244 62.100 -0.279 0.000 1.132 437 T CB -0.536 67.958 68.868 -0.622 0.000 0.878 437 T HN 0.368 nan 8.240 nan 0.000 0.479 438 I N -0.274 120.167 120.570 -0.216 0.000 2.202 438 I HA -0.039 4.131 4.170 -0.001 0.000 0.242 438 I C 2.248 178.298 176.117 -0.111 0.000 1.091 438 I CA 1.382 62.556 61.300 -0.210 0.000 1.368 438 I CB -0.385 37.418 38.000 -0.328 0.000 1.058 438 I HN 0.125 nan 8.210 nan 0.000 0.410 439 F N 0.066 119.854 119.950 -0.270 0.000 2.134 439 F HA -0.213 4.313 4.527 -0.001 0.000 0.299 439 F C 2.144 177.857 175.800 -0.144 0.000 1.097 439 F CA 1.222 59.087 58.000 -0.225 0.000 1.264 439 F CB -0.448 38.388 39.000 -0.273 0.000 1.001 439 F HN -0.004 nan 8.300 nan 0.000 0.479 440 L N -0.315 120.970 121.223 0.103 0.000 2.395 440 L HA -0.051 4.288 4.340 -0.001 0.000 0.218 440 L C 0.431 177.330 176.870 0.048 0.000 1.130 440 L CA 0.681 55.570 54.840 0.081 0.000 0.826 440 L CB -1.674 40.471 42.059 0.143 0.000 0.941 440 L HN -0.016 nan 8.230 nan 0.000 0.451 441 N N 1.138 119.875 118.700 0.061 0.000 2.417 441 N HA -0.062 4.678 4.740 -0.001 0.000 0.272 441 N C 0.432 175.896 175.510 -0.077 0.000 1.304 441 N CA 0.357 53.403 53.050 -0.006 0.000 0.906 441 N CB 0.016 38.506 38.487 0.006 0.000 1.135 441 N HN 0.087 nan 8.380 nan 0.000 0.483 442 R N 0.226 120.657 120.500 -0.115 0.000 3.953 442 R HA -0.170 4.169 4.340 -0.001 0.000 0.340 442 R C -0.673 175.579 176.300 -0.079 0.000 1.195 442 R CA 1.203 57.243 56.100 -0.100 0.000 0.929 442 R CB -2.556 27.691 30.300 -0.089 0.000 1.402 442 R HN 0.533 nan 8.270 nan 0.000 0.540 443 T N -0.270 114.243 114.554 -0.069 0.000 2.841 443 T HA 0.286 4.635 4.350 -0.001 0.000 0.283 443 T C -0.136 174.542 174.700 -0.037 0.000 1.000 443 T CA -0.417 61.654 62.100 -0.048 0.000 0.977 443 T CB 2.172 71.016 68.868 -0.040 0.000 0.979 443 T HN 0.155 nan 8.240 nan 0.000 0.446 444 S N 1.660 117.343 115.700 -0.028 0.000 2.537 444 S HA 0.224 4.694 4.470 -0.001 0.000 0.286 444 S C 1.733 176.327 174.600 -0.009 0.000 1.299 444 S CA 0.031 58.219 58.200 -0.020 0.000 1.067 444 S CB 0.239 63.431 63.200 -0.013 0.000 0.864 444 S HN 0.874 nan 8.310 nan 0.000 0.494 445 G N 3.908 112.704 108.800 -0.007 0.000 2.418 445 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.217 445 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.217 445 G C 1.622 176.523 174.900 0.002 0.000 1.158 445 G CA 1.093 46.191 45.100 -0.004 0.000 0.771 445 G HN 0.972 nan 8.290 nan 0.000 0.545 446 K N 0.558 120.965 120.400 0.012 0.000 2.152 446 K HA 0.051 4.371 4.320 -0.001 0.000 0.206 446 K C 2.337 178.951 176.600 0.023 0.000 1.048 446 K CA 1.958 58.258 56.287 0.022 0.000 0.933 446 K CB -0.509 32.004 32.500 0.021 0.000 0.721 446 K HN 0.396 nan 8.250 nan 0.000 0.447 447 M N -0.586 119.024 119.600 0.017 0.000 2.299 447 M HA 0.206 4.686 4.480 -0.001 0.000 0.264 447 M C 2.815 179.135 176.300 0.032 0.000 1.095 447 M CA 1.450 56.765 55.300 0.025 0.000 1.165 447 M CB -0.615 31.997 32.600 0.020 0.000 1.349 447 M HN 0.378 nan 8.290 nan 0.000 0.446 448 A N 1.062 123.896 122.820 0.025 0.000 1.902 448 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 448 A C 2.216 179.782 177.584 -0.031 0.000 1.181 448 A CA 1.313 53.381 52.037 0.052 0.000 0.623 448 A CB -0.927 18.104 19.000 0.053 0.000 0.818 448 A HN 0.397 nan 8.150 nan 0.000 0.443 449 I N 0.049 120.550 120.570 -0.116 0.000 2.127 449 I HA -0.196 3.973 4.170 -0.001 0.000 0.241 449 I C -0.537 175.394 176.117 -0.310 0.000 1.075 449 I CA 1.636 62.752 61.300 -0.306 0.000 1.334 449 I CB -1.054 36.843 38.000 -0.172 0.000 1.040 449 I HN 0.220 nan 8.210 nan 0.000 0.405 450 P HA -0.148 nan 4.420 nan 0.000 0.215 450 P C 1.921 179.269 177.300 0.079 0.000 1.157 450 P CA 1.370 64.524 63.100 0.090 0.000 0.874 450 P CB -0.036 31.723 31.700 0.098 0.000 0.790 451 V N -0.553 119.403 119.914 0.071 0.000 2.427 451 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 451 V C 2.421 178.586 176.094 0.119 0.000 1.051 451 V CA 1.476 63.877 62.300 0.169 0.000 1.048 451 V CB -1.302 30.673 31.823 0.253 0.000 0.666 451 V HN 0.056 nan 8.190 nan 0.000 0.456 452 L N -0.341 120.728 121.223 -0.256 0.000 2.017 452 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 452 L C 2.164 178.807 176.870 -0.379 0.000 1.073 452 L CA 2.050 56.374 54.840 -0.861 0.000 0.745 452 L CB -0.653 40.687 42.059 -1.198 0.000 0.894 452 L HN 0.387 nan 8.230 nan 0.000 0.432 453 W N 0.049 121.302 121.300 -0.078 0.000 2.374 453 W HA -0.152 4.507 4.660 -0.001 0.000 0.288 453 W C 2.559 179.102 176.519 0.039 0.000 1.218 453 W CA 0.799 58.132 57.345 -0.020 0.000 1.245 453 W CB -0.087 29.365 29.460 -0.013 0.000 1.126 453 W HN 0.245 nan 8.180 nan 0.000 0.545 454 E N 0.096 120.469 120.200 0.288 0.000 2.047 454 E HA -0.244 4.105 4.350 -0.001 0.000 0.191 454 E C 1.898 178.660 176.600 0.270 0.000 0.987 454 E CA 1.490 58.034 56.400 0.241 0.000 0.799 454 E CB -0.414 29.421 29.700 0.225 0.000 0.752 454 E HN 0.253 nan 8.360 nan 0.000 0.449 455 F N 1.132 121.205 119.950 0.204 0.000 2.095 455 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 455 F C 1.833 177.833 175.800 0.333 0.000 1.104 455 F CA 1.331 59.533 58.000 0.337 0.000 1.232 455 F CB -0.158 39.050 39.000 0.348 0.000 0.987 455 F HN -0.033 nan 8.300 nan 0.000 0.475 456 L N 0.020 121.382 121.223 0.231 0.000 2.265 456 L HA -0.185 4.154 4.340 -0.001 0.000 0.215 456 L C 2.396 179.327 176.870 0.101 0.000 1.117 456 L CA 1.445 56.395 54.840 0.182 0.000 0.782 456 L CB -0.660 41.582 42.059 0.305 0.000 0.914 456 L HN 0.327 nan 8.230 nan 0.000 0.441 457 E N 0.057 120.309 120.200 0.087 0.000 2.112 457 E HA -0.167 4.183 4.350 -0.001 0.000 0.190 457 E C 2.058 178.604 176.600 -0.090 0.000 0.979 457 E CA 0.766 57.180 56.400 0.023 0.000 0.814 457 E CB 0.301 30.030 29.700 0.048 0.000 0.762 457 E HN 0.340 nan 8.360 nan 0.000 0.460 458 K N -0.599 119.691 120.400 -0.183 0.000 2.211 458 K HA -0.013 4.307 4.320 -0.001 0.000 0.201 458 K C -0.139 175.978 176.600 -0.805 0.000 1.052 458 K CA 0.521 56.523 56.287 -0.476 0.000 0.973 458 K CB 0.443 32.615 32.500 -0.548 0.000 0.766 458 K HN 0.107 nan 8.250 nan 0.000 0.466 459 Y N 0.543 120.651 120.300 -0.319 0.000 2.658 459 Y HA 0.206 4.756 4.550 -0.001 0.000 0.362 459 Y C -2.014 173.788 175.900 -0.164 0.000 1.017 459 Y CA -2.142 55.758 58.100 -0.333 0.000 1.134 459 Y CB 1.019 39.086 38.460 -0.655 0.000 1.144 459 Y HN 0.023 nan 8.280 nan 0.000 0.655 460 P HA -0.057 nan 4.420 nan 0.000 0.234 460 P C 0.169 177.536 177.300 0.112 0.000 1.167 460 P CA 0.933 64.107 63.100 0.122 0.000 0.763 460 P CB 0.536 32.261 31.700 0.040 0.000 0.835 461 S N -2.775 112.815 115.700 -0.185 0.000 2.651 461 S HA 0.677 5.147 4.470 -0.001 0.000 0.279 461 S C 1.047 174.851 174.600 -1.326 0.000 1.148 461 S CA -0.211 57.575 58.200 -0.690 0.000 0.837 461 S CB 1.356 64.357 63.200 -0.332 0.000 1.138 461 S HN -0.053 nan 8.310 nan 0.000 0.478 462 A N 0.722 122.483 122.820 -1.764 0.000 1.969 462 A HA 0.025 4.344 4.320 -0.001 0.000 0.218 462 A C 1.772 179.057 177.584 -0.499 0.000 1.169 462 A CA 1.784 52.962 52.037 -1.432 0.000 0.635 462 A CB -1.139 17.149 19.000 -1.187 0.000 0.810 462 A HN 0.886 nan 8.150 nan 0.000 0.445 463 E N -0.372 119.613 120.200 -0.359 0.000 2.077 463 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 463 E C 1.979 178.523 176.600 -0.093 0.000 0.989 463 E CA 1.329 57.634 56.400 -0.158 0.000 0.800 463 E CB -0.328 29.302 29.700 -0.118 0.000 0.746 463 E HN 0.368 nan 8.360 nan 0.000 0.452 464 V N 0.889 120.738 119.914 -0.108 0.000 2.270 464 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 464 V C 2.236 178.402 176.094 0.120 0.000 1.043 464 V CA 1.764 64.068 62.300 0.007 0.000 1.014 464 V CB -0.874 30.946 31.823 -0.004 0.000 0.645 464 V HN 0.353 nan 8.190 nan 0.000 0.447 465 A N 1.182 124.077 122.820 0.125 0.000 1.940 465 A HA -0.263 4.057 4.320 -0.001 0.000 0.219 465 A C 2.368 180.070 177.584 0.198 0.000 1.176 465 A CA 2.164 54.366 52.037 0.276 0.000 0.631 465 A CB -0.594 18.765 19.000 0.599 0.000 0.814 465 A HN 0.684 nan 8.150 nan 0.000 0.446 466 R N -0.627 119.937 120.500 0.107 0.000 2.148 466 R HA 0.176 4.515 4.340 -0.001 0.000 0.223 466 R C 1.644 177.995 176.300 0.085 0.000 1.088 466 R CA 1.341 57.495 56.100 0.089 0.000 0.985 466 R CB -0.338 29.984 30.300 0.036 0.000 0.880 466 R HN 0.301 nan 8.270 nan 0.000 0.451 467 A N 0.823 123.692 122.820 0.082 0.000 2.308 467 A HA 0.479 4.799 4.320 -0.001 0.000 0.217 467 A C 0.930 178.580 177.584 0.109 0.000 1.216 467 A CA 0.128 52.212 52.037 0.079 0.000 0.864 467 A CB 0.025 19.058 19.000 0.055 0.000 0.902 467 A HN 0.494 nan 8.150 nan 0.000 0.499 468 A N 0.105 123.013 122.820 0.146 0.000 2.386 468 A HA 0.376 4.696 4.320 -0.001 0.000 0.246 468 A C -0.130 177.538 177.584 0.140 0.000 1.089 468 A CA -0.053 52.089 52.037 0.175 0.000 0.790 468 A CB 0.091 19.187 19.000 0.159 0.000 1.042 468 A HN 0.260 nan 8.150 nan 0.000 0.497 469 D N 1.459 121.930 120.400 0.119 0.000 2.313 469 D HA 0.093 4.732 4.640 -0.001 0.000 0.239 469 D C 1.369 177.684 176.300 0.026 0.000 1.142 469 D CA -0.611 53.408 54.000 0.033 0.000 0.847 469 D CB 0.341 41.117 40.800 -0.040 0.000 1.082 469 D HN 0.662 nan 8.370 nan 0.000 0.480 470 W N 5.223 126.551 121.300 0.045 0.000 2.364 470 W HA -0.142 4.517 4.660 -0.001 0.000 0.281 470 W C 0.970 177.521 176.519 0.054 0.000 1.219 470 W CA 0.048 57.414 57.345 0.036 0.000 1.220 470 W CB -0.492 28.984 29.460 0.026 0.000 1.127 470 W HN 0.348 nan 8.180 nan 0.000 0.556 471 R N 0.871 120.867 120.500 -0.840 0.000 2.075 471 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 471 R C 1.907 178.081 176.300 -0.210 0.000 1.126 471 R CA 1.939 57.570 56.100 -0.782 0.000 0.963 471 R CB -0.490 29.239 30.300 -0.952 0.000 0.858 471 R HN 0.221 nan 8.270 nan 0.000 0.435 472 D N 0.161 120.491 120.400 -0.118 0.000 2.123 472 D HA -0.097 4.542 4.640 -0.001 0.000 0.200 472 D C 1.980 178.358 176.300 0.130 0.000 0.976 472 D CA 1.112 55.133 54.000 0.034 0.000 0.831 472 D CB 0.123 40.984 40.800 0.101 0.000 0.974 472 D HN 0.025 nan 8.370 nan 0.000 0.469 473 V N 1.552 121.536 119.914 0.116 0.000 2.295 473 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 473 V C 2.760 178.955 176.094 0.168 0.000 1.049 473 V CA 1.952 64.322 62.300 0.116 0.000 1.024 473 V CB -0.550 31.292 31.823 0.031 0.000 0.648 473 V HN 0.233 nan 8.190 nan 0.000 0.447 474 S N 0.080 115.902 115.700 0.203 0.000 2.419 474 S HA -0.266 4.203 4.470 -0.001 0.000 0.233 474 S C 1.937 176.621 174.600 0.139 0.000 1.016 474 S CA 1.941 60.299 58.200 0.264 0.000 0.974 474 S CB -0.313 63.164 63.200 0.463 0.000 0.786 474 S HN 0.629 nan 8.310 nan 0.000 0.492 475 E N 1.254 121.495 120.200 0.069 0.000 2.106 475 E HA -0.022 4.328 4.350 -0.001 0.000 0.192 475 E C 1.906 178.506 176.600 -0.001 0.000 0.984 475 E CA 1.273 57.657 56.400 -0.027 0.000 0.806 475 E CB -0.618 29.081 29.700 -0.001 0.000 0.750 475 E HN 0.658 nan 8.360 nan 0.000 0.458 476 L N -0.454 120.831 121.223 0.103 0.000 2.291 476 L HA 0.005 4.344 4.340 -0.001 0.000 0.214 476 L C 0.882 177.835 176.870 0.138 0.000 1.120 476 L CA 0.570 55.504 54.840 0.155 0.000 0.799 476 L CB 0.138 42.374 42.059 0.294 0.000 0.925 476 L HN 0.159 nan 8.230 nan 0.000 0.446 477 L N -0.411 120.874 121.223 0.104 0.000 2.653 477 L HA 0.091 4.431 4.340 -0.001 0.000 0.231 477 L C 1.880 178.788 176.870 0.063 0.000 1.153 477 L CA 0.759 55.643 54.840 0.073 0.000 0.933 477 L CB -0.547 41.521 42.059 0.016 0.000 1.175 477 L HN 0.126 nan 8.230 nan 0.000 0.473 478 K N 0.687 121.041 120.400 -0.076 0.000 2.063 478 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 478 K C -0.543 176.049 176.600 -0.013 0.000 1.048 478 K CA 1.470 57.607 56.287 -0.249 0.000 0.928 478 K CB -0.756 31.475 32.500 -0.448 0.000 0.713 478 K HN 0.247 nan 8.250 nan 0.000 0.442 479 P HA -0.140 nan 4.420 nan 0.000 0.226 479 P C 0.426 177.758 177.300 0.053 0.000 1.146 479 P CA 1.211 64.332 63.100 0.035 0.000 0.773 479 P CB 0.030 31.755 31.700 0.041 0.000 0.772 480 L N -2.824 118.439 121.223 0.067 0.000 2.693 480 L HA 0.375 4.714 4.340 -0.001 0.000 0.235 480 L C 1.092 177.998 176.870 0.059 0.000 1.127 480 L CA -0.017 54.848 54.840 0.041 0.000 0.914 480 L CB -0.600 41.452 42.059 -0.011 0.000 1.193 480 L HN 0.015 nan 8.230 nan 0.000 0.502 481 G N 0.506 109.405 108.800 0.165 0.000 2.880 481 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.617 481 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.617 481 G C 0.089 174.994 174.900 0.009 0.000 1.493 481 G CA -0.408 44.782 45.100 0.149 0.000 0.916 481 G HN 0.131 nan 8.290 nan 0.000 0.553 482 L N -0.755 120.347 121.223 -0.202 0.000 3.858 482 L HA -0.255 4.085 4.340 -0.001 0.000 0.425 482 L C 1.896 178.610 176.870 -0.260 0.000 1.177 482 L CA 2.326 56.997 54.840 -0.281 0.000 0.943 482 L CB -1.968 39.992 42.059 -0.166 0.000 1.861 482 L HN 1.347 nan 8.230 nan 0.000 0.985 483 Y N -3.638 116.643 120.300 -0.033 0.000 2.315 483 Y HA -0.115 4.435 4.550 -0.001 0.000 0.288 483 Y C 2.056 177.971 175.900 0.026 0.000 1.154 483 Y CA 1.186 59.274 58.100 -0.020 0.000 1.229 483 Y CB -0.558 37.912 38.460 0.017 0.000 0.980 483 Y HN 0.275 nan 8.280 nan 0.000 0.540 484 D N 0.556 120.924 120.400 -0.053 0.000 2.149 484 D HA -0.098 4.542 4.640 -0.001 0.000 0.201 484 D C 2.004 178.236 176.300 -0.113 0.000 0.972 484 D CA 0.984 55.017 54.000 0.054 0.000 0.835 484 D CB -0.315 40.470 40.800 -0.025 0.000 0.966 484 D HN 0.384 nan 8.370 nan 0.000 0.476 485 L N 0.725 121.850 121.223 -0.163 0.000 2.044 485 L HA -0.052 4.288 4.340 -0.001 0.000 0.205 485 L C 2.178 178.974 176.870 -0.124 0.000 1.075 485 L CA 1.465 56.208 54.840 -0.161 0.000 0.747 485 L CB -0.088 41.878 42.059 -0.155 0.000 0.903 485 L HN -0.155 nan 8.230 nan 0.000 0.435 486 R N -0.408 120.013 120.500 -0.132 0.000 2.080 486 R HA -0.181 4.158 4.340 -0.001 0.000 0.236 486 R C 2.295 178.510 176.300 -0.143 0.000 1.137 486 R CA 1.500 57.492 56.100 -0.180 0.000 0.943 486 R CB -0.932 29.216 30.300 -0.253 0.000 0.846 486 R HN 0.519 nan 8.270 nan 0.000 0.431 487 A N 1.691 124.479 122.820 -0.053 0.000 1.892 487 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 487 A C 1.982 179.604 177.584 0.064 0.000 1.188 487 A CA 1.794 53.855 52.037 0.041 0.000 0.631 487 A CB -0.388 18.744 19.000 0.219 0.000 0.822 487 A HN 0.263 nan 8.150 nan 0.000 0.447 488 K N -1.152 119.249 120.400 0.001 0.000 2.148 488 K HA -0.064 4.255 4.320 -0.001 0.000 0.204 488 K C 2.084 178.686 176.600 0.003 0.000 1.050 488 K CA 1.571 57.826 56.287 -0.054 0.000 0.942 488 K CB -0.314 32.032 32.500 -0.256 0.000 0.724 488 K HN 0.483 nan 8.250 nan 0.000 0.446 489 T N 1.660 116.240 114.554 0.044 0.000 2.737 489 T HA -0.071 4.279 4.350 -0.001 0.000 0.265 489 T C 1.887 176.711 174.700 0.205 0.000 1.038 489 T CA 1.024 63.246 62.100 0.204 0.000 1.144 489 T CB -0.164 68.754 68.868 0.082 0.000 0.866 489 T HN 0.109 nan 8.240 nan 0.000 0.434 490 I N 0.666 121.287 120.570 0.085 0.000 2.163 490 I HA -0.174 3.996 4.170 -0.001 0.000 0.243 490 I C 2.233 178.529 176.117 0.299 0.000 1.085 490 I CA 1.439 62.825 61.300 0.143 0.000 1.347 490 I CB -0.359 37.608 38.000 -0.055 0.000 1.044 490 I HN 0.229 nan 8.210 nan 0.000 0.408 491 I N 0.136 120.832 120.570 0.210 0.000 2.315 491 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 491 I C 2.623 178.835 176.117 0.159 0.000 1.117 491 I CA 1.250 62.670 61.300 0.201 0.000 1.404 491 I CB -0.380 37.718 38.000 0.163 0.000 1.071 491 I HN 0.191 nan 8.210 nan 0.000 0.419 492 K N 0.772 121.241 120.400 0.116 0.000 2.025 492 K HA -0.202 4.118 4.320 -0.001 0.000 0.207 492 K C 2.264 178.956 176.600 0.152 0.000 1.049 492 K CA 1.503 57.810 56.287 0.033 0.000 0.933 492 K CB -0.198 32.159 32.500 -0.239 0.000 0.714 492 K HN 0.170 nan 8.250 nan 0.000 0.438 493 F N 1.686 121.744 119.950 0.179 0.000 2.095 493 F HA -0.203 4.324 4.527 -0.001 0.000 0.298 493 F C 2.109 178.049 175.800 0.233 0.000 1.104 493 F CA 1.726 59.841 58.000 0.191 0.000 1.232 493 F CB -0.621 38.456 39.000 0.128 0.000 0.987 493 F HN -0.080 nan 8.300 nan 0.000 0.475 494 S N -0.009 115.651 115.700 -0.066 0.000 2.383 494 S HA -0.259 4.211 4.470 -0.001 0.000 0.229 494 S C 1.659 176.236 174.600 -0.038 0.000 1.030 494 S CA 1.639 59.804 58.200 -0.059 0.000 1.002 494 S CB -0.658 62.716 63.200 0.290 0.000 0.829 494 S HN 0.655 nan 8.310 nan 0.000 0.467 495 D N 0.929 121.340 120.400 0.019 0.000 2.097 495 D HA -0.101 4.539 4.640 -0.001 0.000 0.197 495 D C 1.986 178.308 176.300 0.038 0.000 0.984 495 D CA 1.199 55.218 54.000 0.031 0.000 0.826 495 D CB -0.124 40.698 40.800 0.036 0.000 0.973 495 D HN 0.427 nan 8.370 nan 0.000 0.460 496 E N -1.001 119.215 120.200 0.027 0.000 2.072 496 E HA -0.205 4.144 4.350 -0.001 0.000 0.191 496 E C 1.966 178.612 176.600 0.076 0.000 0.985 496 E CA 0.687 57.118 56.400 0.052 0.000 0.801 496 E CB -0.364 29.376 29.700 0.066 0.000 0.750 496 E HN 0.474 nan 8.360 nan 0.000 0.452 497 Y N 1.371 121.550 120.300 -0.202 0.000 2.151 497 Y HA -0.225 4.325 4.550 -0.001 0.000 0.284 497 Y C 1.908 177.941 175.900 0.222 0.000 1.166 497 Y CA 1.496 59.525 58.100 -0.118 0.000 1.163 497 Y CB -0.020 38.167 38.460 -0.456 0.000 0.974 497 Y HN -0.052 nan 8.280 nan 0.000 0.511 498 L N -0.931 120.429 121.223 0.228 0.000 2.375 498 L HA -0.023 4.316 4.340 -0.001 0.000 0.215 498 L C 2.233 179.145 176.870 0.070 0.000 1.108 498 L CA 1.288 56.208 54.840 0.132 0.000 0.830 498 L CB -0.340 41.781 42.059 0.103 0.000 0.959 498 L HN 0.367 nan 8.230 nan 0.000 0.457 499 T N -4.681 109.922 114.554 0.083 0.000 3.038 499 T HA 0.107 4.456 4.350 -0.001 0.000 0.244 499 T C 1.013 175.758 174.700 0.075 0.000 1.016 499 T CA -0.250 61.884 62.100 0.057 0.000 1.098 499 T CB 0.243 69.138 68.868 0.046 0.000 0.954 499 T HN -0.071 nan 8.240 nan 0.000 0.469 500 K N 2.038 122.519 120.400 0.134 0.000 2.202 500 K HA 0.229 4.549 4.320 -0.001 0.000 0.264 500 K C -0.158 176.562 176.600 0.199 0.000 1.010 500 K CA -0.276 56.112 56.287 0.169 0.000 0.940 500 K CB 0.994 33.612 32.500 0.197 0.000 0.983 500 K HN 0.359 nan 8.250 nan 0.000 0.475 501 Q N 4.389 124.260 119.800 0.118 0.000 2.322 501 Q HA 0.135 4.474 4.340 -0.001 0.000 0.256 501 Q C -1.367 174.707 176.000 0.124 0.000 0.960 501 Q CA -0.509 55.304 55.803 0.016 0.000 0.934 501 Q CB 0.589 29.323 28.738 -0.008 0.000 1.200 501 Q HN 0.533 nan 8.270 nan 0.000 0.435 502 W N 3.828 125.084 121.300 -0.073 0.000 3.107 502 W HA 0.465 5.124 4.660 -0.002 0.000 0.331 502 W C -0.849 175.605 176.519 -0.110 0.000 1.204 502 W CA -0.972 56.333 57.345 -0.068 0.000 1.184 502 W CB 0.827 30.249 29.460 -0.062 0.000 1.421 502 W HN 0.648 nan 8.180 nan 0.000 0.544 503 R N -0.159 120.450 120.500 0.182 0.000 2.167 503 R HA 0.191 4.531 4.340 -0.001 0.000 0.201 503 R C -0.497 175.702 176.300 -0.168 0.000 1.024 503 R CA 0.724 56.765 56.100 -0.097 0.000 1.053 503 R CB 0.397 30.657 30.300 -0.067 0.000 0.987 503 R HN 0.361 nan 8.270 nan 0.000 0.493 504 Y N 0.037 120.569 120.300 0.385 0.000 2.477 504 Y HA 0.255 4.804 4.550 -0.001 0.000 0.347 504 Y C -1.718 174.173 175.900 -0.015 0.000 0.981 504 Y CA -2.666 55.555 58.100 0.201 0.000 1.033 504 Y CB 2.121 40.652 38.460 0.119 0.000 1.245 504 Y HN -0.125 nan 8.280 nan 0.000 0.455 505 P HA -0.185 nan 4.420 nan 0.000 0.221 505 P C 1.468 178.627 177.300 -0.235 0.000 1.145 505 P CA 1.375 64.124 63.100 -0.585 0.000 0.795 505 P CB 0.450 31.789 31.700 -0.602 0.000 0.775 506 I N 0.376 120.901 120.570 -0.075 0.000 2.700 506 I HA -0.195 3.975 4.170 -0.001 0.000 0.261 506 I C 1.730 177.838 176.117 -0.015 0.000 1.219 506 I CA 1.334 62.612 61.300 -0.036 0.000 1.463 506 I CB -0.265 37.737 38.000 0.004 0.000 1.092 506 I HN -0.091 nan 8.210 nan 0.000 0.452 507 E N 0.252 120.456 120.200 0.007 0.000 2.427 507 E HA 0.032 4.381 4.350 -0.001 0.000 0.196 507 E C 0.313 176.923 176.600 0.017 0.000 1.028 507 E CA 0.150 56.575 56.400 0.042 0.000 0.864 507 E CB 0.052 29.822 29.700 0.116 0.000 0.813 507 E HN 0.467 nan 8.360 nan 0.000 0.514 508 L N 1.180 122.377 121.223 -0.043 0.000 2.379 508 L HA 0.208 4.547 4.340 -0.001 0.000 0.269 508 L C 0.785 177.722 176.870 0.112 0.000 1.084 508 L CA -0.876 53.980 54.840 0.027 0.000 0.802 508 L CB 0.691 42.739 42.059 -0.018 0.000 1.175 508 L HN 0.184 nan 8.230 nan 0.000 0.448 509 H N 1.573 120.702 119.070 0.097 0.000 2.928 509 H HA 0.033 4.589 4.556 -0.001 0.000 0.338 509 H C 0.961 176.342 175.328 0.089 0.000 1.047 509 H CA 1.315 57.410 56.048 0.079 0.000 1.435 509 H CB 0.948 30.757 29.762 0.078 0.000 1.428 509 H HN 0.793 nan 8.280 nan 0.000 0.590 510 G N 4.935 113.383 108.800 -0.588 0.000 2.225 510 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.254 510 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.254 510 G C 0.090 174.786 174.900 -0.341 0.000 0.988 510 G CA 0.240 45.073 45.100 -0.446 0.000 0.625 510 G HN 0.560 nan 8.290 nan 0.000 0.527 511 I N 1.916 122.332 120.570 -0.256 0.000 2.336 511 I HA 0.652 4.822 4.170 -0.001 0.000 0.292 511 I C 1.055 177.085 176.117 -0.145 0.000 0.991 511 I CA -0.030 61.129 61.300 -0.234 0.000 1.227 511 I CB 0.577 38.450 38.000 -0.212 0.000 1.366 511 I HN 0.199 nan 8.210 nan 0.000 0.466 512 G N 4.784 113.517 108.800 -0.111 0.000 3.217 512 G HA2 0.319 4.279 3.960 -0.001 0.000 0.213 512 G HA3 0.319 4.279 3.960 -0.001 0.000 0.213 512 G C 0.684 175.575 174.900 -0.015 0.000 1.294 512 G CA -0.337 44.731 45.100 -0.054 0.000 0.987 512 G HN 0.575 nan 8.290 nan 0.000 0.584 513 K N -1.441 118.971 120.400 0.020 0.000 2.032 513 K HA -0.211 4.109 4.320 -0.001 0.000 0.209 513 K C 2.079 178.737 176.600 0.097 0.000 1.048 513 K CA 1.857 58.172 56.287 0.047 0.000 0.927 513 K CB -0.443 32.087 32.500 0.049 0.000 0.712 513 K HN 0.406 nan 8.250 nan 0.000 0.441 514 Y N 0.967 121.251 120.300 -0.026 0.000 2.128 514 Y HA -0.127 4.422 4.550 -0.001 0.000 0.284 514 Y C 2.115 178.010 175.900 -0.008 0.000 1.154 514 Y CA 1.936 60.025 58.100 -0.018 0.000 1.149 514 Y CB -0.964 37.473 38.460 -0.039 0.000 0.976 514 Y HN 0.158 nan 8.280 nan 0.000 0.505 515 G N -0.586 108.083 108.800 -0.218 0.000 2.408 515 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.217 515 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.217 515 G C 1.602 176.446 174.900 -0.094 0.000 1.150 515 G CA 0.865 45.784 45.100 -0.302 0.000 0.776 515 G HN 0.455 nan 8.290 nan 0.000 0.542 516 N N 0.628 119.316 118.700 -0.021 0.000 2.142 516 N HA -0.063 4.676 4.740 -0.001 0.000 0.186 516 N C 1.681 177.281 175.510 0.150 0.000 1.023 516 N CA 1.278 54.376 53.050 0.080 0.000 0.852 516 N CB -0.071 38.438 38.487 0.037 0.000 0.998 516 N HN 0.095 nan 8.380 nan 0.000 0.424 517 D N -0.809 119.644 120.400 0.087 0.000 2.117 517 D HA -0.053 4.587 4.640 -0.001 0.000 0.198 517 D C 1.905 178.288 176.300 0.137 0.000 0.982 517 D CA 0.808 54.864 54.000 0.093 0.000 0.828 517 D CB -0.408 40.443 40.800 0.085 0.000 0.967 517 D HN 0.144 nan 8.370 nan 0.000 0.464 518 S N -0.212 115.550 115.700 0.103 0.000 2.356 518 S HA -0.194 4.275 4.470 -0.001 0.000 0.223 518 S C 1.850 176.640 174.600 0.318 0.000 1.032 518 S CA 0.769 59.077 58.200 0.181 0.000 1.005 518 S CB -0.420 62.724 63.200 -0.093 0.000 0.867 518 S HN 0.366 nan 8.310 nan 0.000 0.449 519 Y N 2.259 122.647 120.300 0.146 0.000 2.145 519 Y HA -0.101 4.448 4.550 -0.001 0.000 0.286 519 Y C 2.226 178.288 175.900 0.270 0.000 1.145 519 Y CA 1.548 59.783 58.100 0.226 0.000 1.148 519 Y CB -0.157 38.428 38.460 0.209 0.000 0.981 519 Y HN 0.059 nan 8.280 nan 0.000 0.507 520 R N -0.276 120.411 120.500 0.312 0.000 2.316 520 R HA 0.012 4.352 4.340 -0.001 0.000 0.202 520 R C 1.738 178.090 176.300 0.087 0.000 1.029 520 R CA 1.177 57.393 56.100 0.194 0.000 1.018 520 R CB -0.065 30.356 30.300 0.202 0.000 0.888 520 R HN 0.459 nan 8.270 nan 0.000 0.471 521 I N -1.713 118.920 120.570 0.105 0.000 3.445 521 I HA -0.013 4.156 4.170 -0.001 0.000 0.288 521 I C 0.912 177.022 176.117 -0.011 0.000 1.198 521 I CA 0.616 61.932 61.300 0.026 0.000 1.417 521 I CB 0.299 38.231 38.000 -0.113 0.000 1.205 521 I HN 0.034 nan 8.210 nan 0.000 0.448 522 F N -0.801 119.260 119.950 0.185 0.000 2.622 522 F HA 0.054 4.580 4.527 -0.001 0.000 0.288 522 F C 2.169 178.078 175.800 0.181 0.000 1.120 522 F CA 0.380 58.474 58.000 0.156 0.000 1.423 522 F CB 0.022 39.047 39.000 0.043 0.000 1.127 522 F HN 0.036 nan 8.300 nan 0.000 0.588 523 C N -0.641 118.786 119.300 0.211 0.000 2.611 523 C HA 0.375 4.834 4.460 -0.001 0.000 0.282 523 C C 0.795 175.805 174.990 0.033 0.000 1.321 523 C CA -0.249 58.807 59.018 0.063 0.000 1.747 523 C CB -0.278 27.282 27.740 -0.300 0.000 2.124 523 C HN 0.097 nan 8.230 nan 0.000 0.531 524 V N -0.943 118.938 119.914 -0.054 0.000 3.040 524 V HA 0.568 4.688 4.120 -0.001 0.000 0.312 524 V C -0.843 175.133 176.094 -0.198 0.000 1.115 524 V CA -0.690 61.595 62.300 -0.024 0.000 0.998 524 V CB 1.519 33.326 31.823 -0.028 0.000 1.042 524 V HN 0.071 nan 8.190 nan 0.000 0.433 525 N N 1.843 120.311 118.700 -0.388 0.000 2.663 525 N HA 0.307 5.047 4.740 -0.001 0.000 0.250 525 N C 0.100 175.335 175.510 -0.459 0.000 1.129 525 N CA 0.095 52.641 53.050 -0.840 0.000 0.995 525 N CB 0.106 38.108 38.487 -0.809 0.000 1.324 525 N HN 0.930 nan 8.380 nan 0.000 0.512 526 E N 1.876 121.879 120.200 -0.328 0.000 2.862 526 E HA 0.019 4.368 4.350 -0.001 0.000 0.204 526 E C 1.021 177.494 176.600 -0.213 0.000 0.966 526 E CA -0.306 55.950 56.400 -0.242 0.000 1.257 526 E CB -0.028 29.630 29.700 -0.070 0.000 1.053 526 E HN 0.581 nan 8.360 nan 0.000 0.487 527 W N 1.974 123.083 121.300 -0.318 0.000 2.325 527 W HA -0.135 4.526 4.660 0.001 0.000 0.299 527 W C 1.018 177.476 176.519 -0.101 0.000 1.215 527 W CA 0.619 57.854 57.345 -0.184 0.000 1.244 527 W CB -0.651 28.693 29.460 -0.193 0.000 1.140 527 W HN -0.083 nan 8.180 nan 0.000 0.523 528 K N 0.811 120.620 120.400 -0.986 0.000 2.280 528 K HA -0.149 4.171 4.320 -0.001 0.000 0.202 528 K C 2.104 178.563 176.600 -0.235 0.000 1.047 528 K CA 1.724 57.494 56.287 -0.861 0.000 0.942 528 K CB -0.174 31.614 32.500 -1.187 0.000 0.739 528 K HN 0.370 nan 8.250 nan 0.000 0.457 529 Q N 0.057 119.712 119.800 -0.241 0.000 2.384 529 Q HA 0.079 4.419 4.340 -0.001 0.000 0.207 529 Q C -0.047 175.805 176.000 -0.248 0.000 0.904 529 Q CA -0.009 55.696 55.803 -0.163 0.000 0.933 529 Q CB 0.779 29.445 28.738 -0.121 0.000 1.077 529 Q HN -0.030 nan 8.270 nan 0.000 0.522 530 V N 1.410 121.172 119.914 -0.254 0.000 2.546 530 V HA 0.105 4.225 4.120 -0.001 0.000 0.284 530 V C -0.635 175.108 176.094 -0.585 0.000 1.050 530 V CA -0.316 61.804 62.300 -0.301 0.000 0.981 530 V CB 0.924 32.638 31.823 -0.182 0.000 0.990 530 V HN 0.251 nan 8.190 nan 0.000 0.474 531 H N 4.265 123.299 119.070 -0.060 0.000 2.675 531 H HA 0.377 4.932 4.556 -0.001 0.000 0.258 531 H C -2.555 172.751 175.328 -0.037 0.000 1.271 531 H CA -1.724 54.308 56.048 -0.027 0.000 1.462 531 H CB 0.769 30.550 29.762 0.031 0.000 1.467 531 H HN 0.501 nan 8.280 nan 0.000 0.501 532 P HA -0.008 nan 4.420 nan 0.000 0.268 532 P C 0.375 177.722 177.300 0.078 0.000 1.208 532 P CA 0.098 63.222 63.100 0.039 0.000 0.777 532 P CB 1.277 32.995 31.700 0.029 0.000 0.875 533 E N -0.521 119.724 120.200 0.076 0.000 2.601 533 E HA 0.048 4.398 4.350 -0.001 0.000 0.219 533 E C -0.454 176.158 176.600 0.021 0.000 0.964 533 E CA -0.035 56.395 56.400 0.049 0.000 1.050 533 E CB 0.350 30.070 29.700 0.034 0.000 1.068 533 E HN 0.489 nan 8.360 nan 0.000 0.496 534 D N -0.616 119.803 120.400 0.032 0.000 2.225 534 D HA 0.006 4.645 4.640 -0.001 0.000 0.248 534 D C 1.089 177.412 176.300 0.040 0.000 1.096 534 D CA -0.132 53.849 54.000 -0.031 0.000 0.863 534 D CB 0.808 41.572 40.800 -0.061 0.000 1.156 534 D HN 0.026 nan 8.370 nan 0.000 0.450 535 H N 4.309 123.353 119.070 -0.044 0.000 2.289 535 H HA -0.133 4.422 4.556 -0.001 0.000 0.296 535 H C 1.118 176.439 175.328 -0.011 0.000 1.091 535 H CA 1.633 57.667 56.048 -0.022 0.000 1.274 535 H CB 0.565 30.304 29.762 -0.039 0.000 1.364 535 H HN 0.394 nan 8.280 nan 0.000 0.490 536 K N 0.420 120.809 120.400 -0.019 0.000 2.148 536 K HA -0.077 4.242 4.320 -0.001 0.000 0.204 536 K C 2.560 179.169 176.600 0.015 0.000 1.050 536 K CA 0.428 56.684 56.287 -0.052 0.000 0.942 536 K CB -0.091 32.452 32.500 0.071 0.000 0.724 536 K HN 0.347 nan 8.250 nan 0.000 0.446 537 L N 1.297 122.589 121.223 0.115 0.000 2.056 537 L HA -0.184 4.155 4.340 -0.001 0.000 0.207 537 L C 2.023 179.013 176.870 0.200 0.000 1.078 537 L CA 1.049 56.021 54.840 0.219 0.000 0.749 537 L CB -0.361 41.848 42.059 0.251 0.000 0.901 537 L HN 0.231 nan 8.230 nan 0.000 0.433 538 N N -0.014 118.735 118.700 0.083 0.000 2.223 538 N HA -0.166 4.574 4.740 -0.001 0.000 0.185 538 N C 1.722 177.252 175.510 0.033 0.000 1.016 538 N CA 0.992 54.099 53.050 0.094 0.000 0.863 538 N CB 0.008 38.506 38.487 0.019 0.000 0.983 538 N HN 0.297 nan 8.380 nan 0.000 0.429 539 K N -0.030 120.258 120.400 -0.186 0.000 2.025 539 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 539 K C 1.979 178.455 176.600 -0.207 0.000 1.049 539 K CA 0.830 56.864 56.287 -0.422 0.000 0.933 539 K CB -0.485 31.459 32.500 -0.927 0.000 0.714 539 K HN 0.272 nan 8.250 nan 0.000 0.438 540 Y N 1.176 121.411 120.300 -0.107 0.000 2.163 540 Y HA -0.254 4.295 4.550 -0.001 0.000 0.288 540 Y C 2.565 178.660 175.900 0.324 0.000 1.136 540 Y CA 1.713 59.929 58.100 0.194 0.000 1.147 540 Y CB -0.306 38.303 38.460 0.249 0.000 0.987 540 Y HN 0.226 nan 8.280 nan 0.000 0.509 541 H N -0.415 118.843 119.070 0.313 0.000 2.353 541 H HA -0.161 4.394 4.556 -0.001 0.000 0.300 541 H C 1.403 176.886 175.328 0.258 0.000 1.090 541 H CA 1.820 58.016 56.048 0.247 0.000 1.327 541 H CB -0.003 29.932 29.762 0.289 0.000 1.383 541 H HN 0.403 nan 8.280 nan 0.000 0.508 542 D N -0.009 120.548 120.400 0.262 0.000 2.117 542 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 542 D C 1.959 178.382 176.300 0.205 0.000 0.987 542 D CA 0.942 55.075 54.000 0.221 0.000 0.829 542 D CB -0.763 40.143 40.800 0.176 0.000 0.961 542 D HN 0.535 nan 8.370 nan 0.000 0.460 543 W N 1.000 122.311 121.300 0.018 0.000 2.388 543 W HA -0.126 4.534 4.660 -0.001 0.000 0.294 543 W C 1.881 178.314 176.519 -0.144 0.000 1.212 543 W CA 0.599 57.949 57.345 0.009 0.000 1.271 543 W CB -0.252 29.294 29.460 0.143 0.000 1.126 543 W HN -0.052 nan 8.180 nan 0.000 0.535 544 L N -0.289 120.769 121.223 -0.275 0.000 2.056 544 L HA -0.055 4.285 4.340 -0.001 0.000 0.207 544 L C 1.912 178.414 176.870 -0.614 0.000 1.078 544 L CA 1.920 56.304 54.840 -0.760 0.000 0.749 544 L CB -1.345 40.145 42.059 -0.949 0.000 0.901 544 L HN 0.179 nan 8.230 nan 0.000 0.433 545 W N 0.166 121.269 121.300 -0.328 0.000 2.381 545 W HA -0.154 4.505 4.660 -0.002 0.000 0.301 545 W C 2.654 179.161 176.519 -0.020 0.000 1.205 545 W CA 1.189 58.467 57.345 -0.111 0.000 1.285 545 W CB 0.055 29.455 29.460 -0.100 0.000 1.133 545 W HN 0.224 nan 8.180 nan 0.000 0.521 546 E N 0.398 120.680 120.200 0.137 0.000 2.077 546 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 546 E C 0.613 177.180 176.600 -0.055 0.000 0.989 546 E CA 1.396 57.823 56.400 0.045 0.000 0.800 546 E CB -0.232 29.462 29.700 -0.009 0.000 0.746 546 E HN 0.378 nan 8.360 nan 0.000 0.452 547 N N -0.471 118.052 118.700 -0.294 0.000 2.204 547 N HA -0.016 4.724 4.740 -0.001 0.000 0.219 547 N C 1.089 176.416 175.510 -0.305 0.000 1.151 547 N CA 0.044 52.871 53.050 -0.373 0.000 0.867 547 N CB 0.355 38.436 38.487 -0.678 0.000 1.043 547 N HN 0.262 nan 8.380 nan 0.000 0.516 548 H N 0.582 119.476 119.070 -0.294 0.000 2.456 548 H HA 0.010 4.565 4.556 -0.001 0.000 0.296 548 H C 1.034 176.321 175.328 -0.069 0.000 1.079 548 H CA 1.229 57.158 56.048 -0.197 0.000 1.322 548 H CB 0.062 29.797 29.762 -0.045 0.000 1.388 548 H HN 0.281 nan 8.280 nan 0.000 0.538 549 E N 1.055 120.880 120.200 -0.627 0.000 2.031 549 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 549 E C 2.753 179.219 176.600 -0.222 0.000 0.994 549 E CA 2.113 58.236 56.400 -0.463 0.000 0.800 549 E CB 0.007 29.503 29.700 -0.341 0.000 0.752 549 E HN 0.696 nan 8.360 nan 0.000 0.447 550 K N 0.756 121.045 120.400 -0.184 0.000 2.211 550 K HA -0.063 4.256 4.320 -0.001 0.000 0.203 550 K C 1.788 178.320 176.600 -0.112 0.000 1.050 550 K CA 1.099 57.309 56.287 -0.127 0.000 0.945 550 K CB -0.724 31.706 32.500 -0.118 0.000 0.732 550 K HN 0.059 nan 8.250 nan 0.000 0.451 551 L N -0.567 120.572 121.223 -0.139 0.000 1.960 551 L HA -0.025 4.314 4.340 -0.001 0.000 0.209 551 L C 2.165 179.003 176.870 -0.054 0.000 1.090 551 L CA 1.879 56.656 54.840 -0.105 0.000 0.759 551 L CB 0.040 42.007 42.059 -0.153 0.000 0.892 551 L HN 0.637 nan 8.230 nan 0.000 0.436 552 S N -3.091 112.591 115.700 -0.030 0.000 4.435 552 S HA 0.061 4.531 4.470 -0.001 0.000 0.064 552 S C -0.061 174.583 174.600 0.074 0.000 0.851 552 S CA -0.563 57.644 58.200 0.012 0.000 1.082 552 S CB -1.022 62.188 63.200 0.017 0.000 0.589 552 S HN 0.086 nan 8.310 nan 0.000 0.782 553 L N 2.496 123.794 121.223 0.125 0.000 2.488 553 L HA 0.620 4.959 4.340 -0.001 0.000 0.249 553 L C 1.388 178.447 176.870 0.315 0.000 1.151 553 L CA -0.591 54.410 54.840 0.269 0.000 0.806 553 L CB 0.310 42.596 42.059 0.379 0.000 1.261 553 L HN 0.305 nan 8.230 nan 0.000 0.484 554 S N 0.000 115.904 115.700 0.340 0.000 2.498 554 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 554 S CA 0.000 58.292 58.200 0.154 0.000 1.107 554 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 554 S HN 0.000 nan 8.310 nan 0.000 0.517