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 1t3g_1_A DATA FIRST_RESID 403 DATA SEQUENCE KDYDAYLSYT KVDXXXXXXX TGEEERFALE ILPDXLEKHY GYKLFIPDRD DATA SEQUENCE LIPTGTYIED VARCVDQSKR LIIVXTPNYV VRRGWSIFEL ETRLRNXLVT DATA SEQUENCE GEIKVILIEC SELRGIXNYQ EVEALKHTIK LLTVIKWHGP KCNKLNSKFW DATA SEQUENCE KRLQYEXPF 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 403 K HA 0.000 nan 4.320 nan 0.000 0.191 403 K C 0.000 176.577 176.600 -0.038 0.000 0.988 403 K CA 0.000 56.292 56.287 0.009 0.000 0.838 403 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 404 D N -0.072 120.263 120.400 -0.109 0.000 2.194 404 D HA 0.075 4.715 4.640 0.000 0.000 0.204 404 D C -0.099 175.873 176.300 -0.545 0.000 0.964 404 D CA 1.171 54.941 54.000 -0.384 0.000 0.846 404 D CB 0.218 40.658 40.800 -0.598 0.000 0.962 404 D HN 0.155 nan 8.370 nan 0.000 0.490 405 Y N -0.140 120.224 120.300 0.107 0.000 2.545 405 Y HA 0.275 4.826 4.550 0.000 0.000 0.348 405 Y C 0.970 176.936 175.900 0.111 0.000 1.002 405 Y CA -1.068 57.111 58.100 0.130 0.000 1.039 405 Y CB 1.476 40.049 38.460 0.189 0.000 1.271 405 Y HN -0.345 nan 8.280 nan 0.000 0.467 406 D N 1.006 121.570 120.400 0.274 0.000 2.249 406 D HA 0.244 4.884 4.640 0.000 0.000 0.205 406 D C 0.026 176.386 176.300 0.098 0.000 0.962 406 D CA 0.971 55.070 54.000 0.166 0.000 0.860 406 D CB 0.484 41.397 40.800 0.189 0.000 0.955 406 D HN 0.512 nan 8.370 nan 0.000 0.505 407 A N -0.060 122.853 122.820 0.155 0.000 2.577 407 A HA 0.369 4.689 4.320 0.000 0.000 0.297 407 A C -1.969 175.724 177.584 0.181 0.000 1.060 407 A CA -0.699 51.409 52.037 0.118 0.000 0.697 407 A CB 0.764 19.771 19.000 0.012 0.000 1.281 407 A HN 0.072 nan 8.150 nan 0.000 0.402 408 Y N 2.258 122.604 120.300 0.076 0.000 2.341 408 Y HA 0.581 5.131 4.550 -0.000 0.000 0.340 408 Y C -0.437 175.548 175.900 0.142 0.000 0.997 408 Y CA -0.709 57.463 58.100 0.119 0.000 1.149 408 Y CB 1.153 39.653 38.460 0.067 0.000 1.171 408 Y HN 0.677 nan 8.280 nan 0.000 0.494 409 L N 6.458 127.695 121.223 0.024 0.000 2.261 409 L HA 0.356 4.696 4.340 0.000 0.000 0.289 409 L C -0.327 176.749 176.870 0.342 0.000 1.059 409 L CA 0.253 55.201 54.840 0.181 0.000 0.816 409 L CB 0.730 42.865 42.059 0.127 0.000 1.191 409 L HN 0.613 nan 8.230 nan 0.000 0.431 410 S N 5.434 121.396 115.700 0.437 0.000 2.438 410 S HA 0.708 5.178 4.470 0.000 0.000 0.316 410 S C -0.860 174.002 174.600 0.437 0.000 1.084 410 S CA -0.374 58.117 58.200 0.486 0.000 1.107 410 S CB 0.099 63.705 63.200 0.676 0.000 0.981 410 S HN 0.536 nan 8.310 nan 0.000 0.466 411 Y N 0.620 121.150 120.300 0.384 0.000 2.744 411 Y HA 0.792 5.342 4.550 -0.000 0.000 0.330 411 Y C -0.562 175.579 175.900 0.402 0.000 1.263 411 Y CA -1.181 57.128 58.100 0.350 0.000 1.065 411 Y CB 0.722 39.257 38.460 0.124 0.000 1.306 411 Y HN 0.327 nan 8.280 nan 0.000 0.459 412 T N 1.545 116.386 114.554 0.478 0.000 2.907 412 T HA 0.587 4.937 4.350 0.000 0.000 0.292 412 T C -1.578 173.284 174.700 0.270 0.000 1.043 412 T CA -1.131 61.109 62.100 0.233 0.000 1.003 412 T CB 1.457 70.425 68.868 0.168 0.000 1.084 412 T HN 0.750 nan 8.240 nan 0.000 0.483 413 K N 0.824 121.321 120.400 0.163 0.000 2.507 413 K HA 0.702 5.022 4.320 0.000 0.000 0.251 413 K C -0.101 176.540 176.600 0.068 0.000 0.943 413 K CA -0.943 55.428 56.287 0.140 0.000 0.794 413 K CB 1.399 34.002 32.500 0.171 0.000 1.188 413 K HN 0.430 nan 8.250 nan 0.000 0.428 414 V N -0.673 119.275 119.914 0.056 0.000 3.611 414 V HA 0.082 4.202 4.120 0.000 0.000 0.296 414 V C 0.180 176.286 176.094 0.021 0.000 1.091 414 V CA -0.143 62.176 62.300 0.032 0.000 1.103 414 V CB -0.113 31.729 31.823 0.032 0.000 1.157 414 V HN 0.963 nan 8.190 nan 0.000 0.471 424 G N 1.096 109.924 108.800 0.048 0.000 4.543 424 G HA2 0.489 4.449 3.960 0.000 0.000 0.286 424 G HA3 0.489 4.449 3.960 0.000 0.000 0.286 424 G C 0.228 175.173 174.900 0.076 0.000 1.112 424 G CA -0.147 44.984 45.100 0.051 0.000 0.870 424 G HN 0.219 nan 8.290 nan 0.000 0.540 425 E N 0.246 120.501 120.200 0.092 0.000 2.870 425 E HA 0.068 4.418 4.350 0.000 0.000 0.185 425 E C 1.610 178.296 176.600 0.143 0.000 1.084 425 E CA 0.389 56.880 56.400 0.151 0.000 1.246 425 E CB 0.247 30.047 29.700 0.166 0.000 1.382 425 E HN 0.375 nan 8.360 nan 0.000 0.492 426 E N 0.956 121.200 120.200 0.073 0.000 2.230 426 E HA -0.072 4.278 4.350 0.000 0.000 0.192 426 E C 1.556 178.109 176.600 -0.078 0.000 0.987 426 E CA 0.633 56.959 56.400 -0.123 0.000 0.841 426 E CB 0.195 29.874 29.700 -0.036 0.000 0.783 426 E HN 0.006 nan 8.360 nan 0.000 0.481 427 E N 0.440 120.639 120.200 -0.001 0.000 2.285 427 E HA -0.093 4.257 4.350 0.000 0.000 0.194 427 E C 1.776 178.366 176.600 -0.018 0.000 0.997 427 E CA 0.488 56.888 56.400 0.001 0.000 0.845 427 E CB 0.136 29.852 29.700 0.027 0.000 0.782 427 E HN -0.016 nan 8.360 nan 0.000 0.491 428 R N -0.308 120.202 120.500 0.016 0.000 2.066 428 R HA -0.089 4.251 4.340 0.000 0.000 0.232 428 R C 1.964 178.268 176.300 0.008 0.000 1.131 428 R CA 1.326 57.442 56.100 0.026 0.000 0.955 428 R CB -0.899 29.450 30.300 0.081 0.000 0.851 428 R HN 0.241 nan 8.270 nan 0.000 0.432 429 F N 0.919 120.778 119.950 -0.151 0.000 2.051 429 F HA -0.041 4.486 4.527 0.000 0.000 0.296 429 F C 2.069 177.741 175.800 -0.213 0.000 1.122 429 F CA 1.890 59.757 58.000 -0.223 0.000 1.201 429 F CB -0.974 37.637 39.000 -0.648 0.000 0.978 429 F HN 0.144 nan 8.300 nan 0.000 0.472 430 A N 0.666 123.303 122.820 -0.305 0.000 1.892 430 A HA -0.183 4.137 4.320 0.000 0.000 0.218 430 A C 2.334 179.682 177.584 -0.392 0.000 1.188 430 A CA 2.261 54.093 52.037 -0.342 0.000 0.631 430 A CB -1.209 17.721 19.000 -0.117 0.000 0.822 430 A HN 0.544 nan 8.150 nan 0.000 0.447 431 L N -1.827 119.218 121.223 -0.296 0.000 2.253 431 L HA 0.009 4.349 4.340 0.000 0.000 0.205 431 L C 2.563 179.286 176.870 -0.245 0.000 1.078 431 L CA 0.686 55.336 54.840 -0.317 0.000 0.805 431 L CB -0.285 41.647 42.059 -0.211 0.000 0.963 431 L HN 0.398 nan 8.230 nan 0.000 0.459 432 E N 0.244 120.337 120.200 -0.178 0.000 2.067 432 E HA 0.035 4.385 4.350 0.000 0.000 0.194 432 E C 2.235 178.766 176.600 -0.115 0.000 0.950 432 E CA 0.473 56.802 56.400 -0.119 0.000 0.872 432 E CB -0.041 29.626 29.700 -0.055 0.000 0.877 432 E HN 0.269 nan 8.360 nan 0.000 0.470 433 I N 1.663 122.186 120.570 -0.078 0.000 2.091 433 I HA -0.296 3.874 4.170 0.000 0.000 0.239 433 I C 2.763 178.856 176.117 -0.040 0.000 1.061 433 I CA 0.915 62.216 61.300 0.002 0.000 1.317 433 I CB -0.440 37.684 38.000 0.207 0.000 1.031 433 I HN 0.068 nan 8.210 nan 0.000 0.401 434 L N 1.765 122.797 121.223 -0.319 0.000 1.978 434 L HA -0.161 4.179 4.340 0.000 0.000 0.218 434 L C -0.407 176.430 176.870 -0.055 0.000 1.075 434 L CA 2.559 57.258 54.840 -0.235 0.000 0.767 434 L CB -1.788 39.839 42.059 -0.720 0.000 0.890 434 L HN 0.071 nan 8.230 nan 0.000 0.434 435 P HA -0.076 nan 4.420 nan 0.000 0.216 435 P C 0.188 177.464 177.300 -0.039 0.000 1.153 435 P CA 1.054 64.103 63.100 -0.085 0.000 0.848 435 P CB -0.129 31.481 31.700 -0.150 0.000 0.787 439 E N 0.708 121.000 120.200 0.153 0.000 2.099 439 E HA -0.022 4.328 4.350 0.000 0.000 0.191 439 E C 1.444 178.053 176.600 0.014 0.000 0.962 439 E CA 0.524 56.974 56.400 0.084 0.000 0.826 439 E CB 0.441 30.168 29.700 0.046 0.000 0.788 439 E HN 0.189 nan 8.360 nan 0.000 0.461 440 K N 0.438 120.836 120.400 -0.003 0.000 2.007 440 K HA -0.131 4.189 4.320 0.000 0.000 0.206 440 K C 2.126 178.686 176.600 -0.066 0.000 1.047 440 K CA 1.442 57.706 56.287 -0.038 0.000 0.937 440 K CB -0.731 31.745 32.500 -0.039 0.000 0.718 440 K HN 0.166 nan 8.250 nan 0.000 0.438 441 H N -0.164 118.787 119.070 -0.198 0.000 2.260 441 H HA -0.057 4.499 4.556 0.000 0.000 0.304 441 H C 1.728 176.829 175.328 -0.377 0.000 1.059 441 H CA 1.780 57.619 56.048 -0.348 0.000 1.305 441 H CB -0.295 29.129 29.762 -0.564 0.000 1.388 441 H HN 0.124 nan 8.280 nan 0.000 0.496 442 Y N -0.273 119.973 120.300 -0.090 0.000 2.509 442 Y HA 0.117 4.667 4.550 -0.000 0.000 0.293 442 Y C 1.969 177.579 175.900 -0.482 0.000 1.133 442 Y CA 0.825 58.770 58.100 -0.258 0.000 1.283 442 Y CB -0.159 38.279 38.460 -0.038 0.000 1.001 442 Y HN 0.547 nan 8.280 nan 0.000 0.555 443 G N -0.903 107.781 108.800 -0.193 0.000 2.198 443 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 443 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 443 G C -0.291 174.444 174.900 -0.276 0.000 1.025 443 G CA -0.178 44.775 45.100 -0.246 0.000 0.769 443 G HN 0.302 nan 8.290 nan 0.000 0.507 444 Y N -0.383 119.903 120.300 -0.024 0.000 2.298 444 Y HA 0.528 5.078 4.550 0.000 0.000 0.329 444 Y C 0.972 176.880 175.900 0.013 0.000 1.293 444 Y CA -0.409 57.679 58.100 -0.020 0.000 1.388 444 Y CB 0.893 39.368 38.460 0.026 0.000 1.309 444 Y HN 0.121 nan 8.280 nan 0.000 0.544 445 K N 3.137 123.683 120.400 0.243 0.000 2.367 445 K HA 0.498 4.818 4.320 0.000 0.000 0.263 445 K C -1.705 175.059 176.600 0.273 0.000 1.000 445 K CA -0.219 56.193 56.287 0.207 0.000 0.891 445 K CB 0.130 32.732 32.500 0.171 0.000 1.117 445 K HN 0.627 nan 8.250 nan 0.000 0.443 446 L N 4.006 125.352 121.223 0.205 0.000 2.344 446 L HA 0.519 4.859 4.340 0.000 0.000 0.272 446 L C -0.416 176.487 176.870 0.055 0.000 1.035 446 L CA -1.191 53.734 54.840 0.143 0.000 0.807 446 L CB 1.040 43.129 42.059 0.050 0.000 1.237 446 L HN 0.547 nan 8.230 nan 0.000 0.442 447 F N 3.288 123.083 119.950 -0.258 0.000 2.361 447 F HA 0.540 5.067 4.527 -0.000 0.000 0.364 447 F C -0.400 175.135 175.800 -0.442 0.000 1.117 447 F CA -0.402 57.264 58.000 -0.556 0.000 1.071 447 F CB 0.626 39.065 39.000 -0.935 0.000 1.188 447 F HN 0.176 nan 8.300 nan 0.000 0.464 448 I N 9.562 129.733 120.570 -0.665 0.000 2.390 448 I HA 0.255 4.425 4.170 0.000 0.000 0.283 448 I C -1.807 174.039 176.117 -0.450 0.000 1.016 448 I CA -1.986 59.100 61.300 -0.356 0.000 1.151 448 I CB 1.555 39.431 38.000 -0.206 0.000 1.293 448 I HN 0.450 nan 8.210 nan 0.000 0.458 449 P HA -0.233 nan 4.420 nan 0.000 0.219 449 P C 0.854 178.125 177.300 -0.048 0.000 1.161 449 P CA 1.538 64.589 63.100 -0.081 0.000 0.909 449 P CB 0.175 31.911 31.700 0.060 0.000 0.793 450 D N -1.987 118.449 120.400 0.059 0.000 2.384 450 D HA -0.133 4.507 4.640 0.000 0.000 0.222 450 D C 1.933 178.211 176.300 -0.036 0.000 0.976 450 D CA 0.766 54.793 54.000 0.044 0.000 0.915 450 D CB -0.085 40.790 40.800 0.125 0.000 0.896 450 D HN 0.270 nan 8.370 nan 0.000 0.523 451 R N 0.019 120.448 120.500 -0.117 0.000 2.310 451 R HA 0.004 4.344 4.340 0.000 0.000 0.199 451 R C 0.266 176.451 176.300 -0.191 0.000 0.891 451 R CA 0.272 56.287 56.100 -0.141 0.000 1.060 451 R CB 0.805 31.012 30.300 -0.156 0.000 1.188 451 R HN -0.098 nan 8.270 nan 0.000 0.607 452 D N 0.310 120.492 120.400 -0.363 0.000 2.469 452 D HA 0.081 4.721 4.640 0.000 0.000 0.213 452 D C -0.450 175.725 176.300 -0.208 0.000 1.135 452 D CA -0.062 53.695 54.000 -0.406 0.000 0.834 452 D CB 1.033 41.325 40.800 -0.847 0.000 1.009 452 D HN 0.064 nan 8.370 nan 0.000 0.507 453 L N 1.686 122.849 121.223 -0.099 0.000 2.325 453 L HA 0.423 4.763 4.340 0.000 0.000 0.281 453 L C -1.225 175.718 176.870 0.121 0.000 1.004 453 L CA -1.041 53.898 54.840 0.165 0.000 0.823 453 L CB 1.813 44.070 42.059 0.330 0.000 1.236 453 L HN -0.218 nan 8.230 nan 0.000 0.415 454 I N 7.584 128.233 120.570 0.132 0.000 2.330 454 I HA 0.537 4.707 4.170 0.000 0.000 0.286 454 I C -2.267 173.916 176.117 0.110 0.000 1.025 454 I CA -2.589 58.764 61.300 0.087 0.000 1.197 454 I CB 0.871 38.909 38.000 0.064 0.000 1.358 454 I HN 0.513 nan 8.210 nan 0.000 0.467 455 P HA 0.213 nan 4.420 nan 0.000 0.263 455 P C -0.597 176.727 177.300 0.039 0.000 1.195 455 P CA 0.217 63.342 63.100 0.042 0.000 0.762 455 P CB 0.370 31.984 31.700 -0.143 0.000 0.799 456 T N -1.194 113.414 114.554 0.090 0.000 2.590 456 T HA 0.485 4.835 4.350 0.000 0.000 0.282 456 T C 1.319 176.062 174.700 0.073 0.000 0.989 456 T CA -0.126 62.011 62.100 0.062 0.000 1.091 456 T CB 0.789 69.697 68.868 0.066 0.000 1.460 456 T HN 0.174 nan 8.240 nan 0.000 0.499 457 G N 0.256 109.087 108.800 0.053 0.000 2.598 457 G HA2 0.115 4.075 3.960 0.000 0.000 0.215 457 G HA3 0.115 4.075 3.960 0.000 0.000 0.215 457 G C 1.111 176.049 174.900 0.062 0.000 1.131 457 G CA 1.120 46.249 45.100 0.048 0.000 0.785 457 G HN 1.121 nan 8.290 nan 0.000 0.539 458 T N -3.401 111.198 114.554 0.076 0.000 3.174 458 T HA 0.142 4.492 4.350 0.000 0.000 0.269 458 T C 1.513 176.260 174.700 0.078 0.000 1.017 458 T CA -0.419 61.717 62.100 0.060 0.000 0.899 458 T CB -0.174 68.717 68.868 0.039 0.000 1.077 458 T HN 0.185 nan 8.240 nan 0.000 0.552 459 Y N 2.867 123.166 120.300 -0.003 0.000 2.062 459 Y HA -0.242 4.308 4.550 0.000 0.000 0.276 459 Y C 1.749 177.638 175.900 -0.018 0.000 1.189 459 Y CA 1.504 59.603 58.100 -0.002 0.000 1.130 459 Y CB -0.526 37.926 38.460 -0.013 0.000 0.959 459 Y HN 0.211 nan 8.280 nan 0.000 0.499 460 I N 0.558 121.008 120.570 -0.200 0.000 2.163 460 I HA -0.279 3.891 4.170 0.000 0.000 0.243 460 I C 2.163 178.127 176.117 -0.255 0.000 1.085 460 I CA 1.914 63.024 61.300 -0.316 0.000 1.347 460 I CB -1.496 36.432 38.000 -0.119 0.000 1.044 460 I HN 0.330 nan 8.210 nan 0.000 0.408 461 E N 0.765 120.882 120.200 -0.139 0.000 2.150 461 E HA -0.168 4.182 4.350 0.000 0.000 0.193 461 E C 1.776 178.307 176.600 -0.116 0.000 0.985 461 E CA 0.905 57.243 56.400 -0.104 0.000 0.814 461 E CB -0.203 29.466 29.700 -0.051 0.000 0.752 461 E HN 0.433 nan 8.360 nan 0.000 0.466 462 D N 0.015 120.346 120.400 -0.116 0.000 2.117 462 D HA -0.107 4.533 4.640 0.000 0.000 0.198 462 D C 1.984 178.190 176.300 -0.158 0.000 0.982 462 D CA 0.794 54.743 54.000 -0.085 0.000 0.828 462 D CB -0.225 40.577 40.800 0.002 0.000 0.967 462 D HN 0.044 nan 8.370 nan 0.000 0.464 463 V N 1.649 121.402 119.914 -0.269 0.000 2.295 463 V HA -0.248 3.872 4.120 0.000 0.000 0.246 463 V C 2.593 178.509 176.094 -0.297 0.000 1.049 463 V CA 1.838 63.962 62.300 -0.294 0.000 1.024 463 V CB -0.862 30.691 31.823 -0.451 0.000 0.648 463 V HN 0.179 nan 8.190 nan 0.000 0.447 464 A N -0.006 122.672 122.820 -0.236 0.000 1.917 464 A HA -0.304 4.016 4.320 0.000 0.000 0.219 464 A C 2.430 179.926 177.584 -0.147 0.000 1.182 464 A CA 2.336 54.273 52.037 -0.168 0.000 0.633 464 A CB -0.625 18.303 19.000 -0.120 0.000 0.819 464 A HN 0.501 nan 8.150 nan 0.000 0.448 465 R N -0.790 119.631 120.500 -0.131 0.000 2.075 465 R HA -0.136 4.204 4.340 0.000 0.000 0.232 465 R C 2.097 178.328 176.300 -0.115 0.000 1.126 465 R CA 1.878 57.923 56.100 -0.093 0.000 0.963 465 R CB -0.594 29.669 30.300 -0.061 0.000 0.858 465 R HN 0.569 nan 8.270 nan 0.000 0.435 466 C N -0.188 118.980 119.300 -0.219 0.000 2.450 466 C HA 0.022 4.482 4.460 0.000 0.000 0.279 466 C C 2.612 177.471 174.990 -0.218 0.000 1.335 466 C CA 0.197 59.003 59.018 -0.353 0.000 1.749 466 C CB -0.422 26.785 27.740 -0.888 0.000 1.963 466 C HN 0.348 nan 8.230 nan 0.000 0.501 467 V N 1.129 120.851 119.914 -0.320 0.000 2.358 467 V HA -0.199 3.921 4.120 0.000 0.000 0.246 467 V C 2.194 178.226 176.094 -0.104 0.000 1.047 467 V CA 2.517 64.632 62.300 -0.308 0.000 1.035 467 V CB -0.698 30.890 31.823 -0.392 0.000 0.658 467 V HN 0.478 nan 8.190 nan 0.000 0.452 468 D N -0.222 120.125 120.400 -0.087 0.000 2.263 468 D HA -0.185 4.455 4.640 0.000 0.000 0.208 468 D C 2.037 178.345 176.300 0.014 0.000 0.971 468 D CA 1.062 55.041 54.000 -0.035 0.000 0.867 468 D CB -0.042 40.735 40.800 -0.038 0.000 0.929 468 D HN 0.525 nan 8.370 nan 0.000 0.492 469 Q N -0.543 119.289 119.800 0.054 0.000 2.320 469 Q HA 0.185 4.525 4.340 0.000 0.000 0.201 469 Q C -0.319 175.823 176.000 0.236 0.000 0.910 469 Q CA -0.006 55.878 55.803 0.135 0.000 0.946 469 Q CB 0.789 29.649 28.738 0.203 0.000 1.062 469 Q HN 0.059 nan 8.270 nan 0.000 0.503 470 S N -0.131 115.681 115.700 0.188 0.000 2.532 470 S HA 0.299 4.769 4.470 0.000 0.000 0.301 470 S C 0.343 175.011 174.600 0.114 0.000 1.083 470 S CA -0.815 57.518 58.200 0.221 0.000 1.025 470 S CB 1.764 65.110 63.200 0.243 0.000 1.056 470 S HN 0.101 nan 8.310 nan 0.000 0.494 471 K N 0.672 121.136 120.400 0.106 0.000 2.418 471 K HA 0.169 4.489 4.320 0.000 0.000 0.195 471 K C 0.241 176.851 176.600 0.017 0.000 1.035 471 K CA 0.593 56.911 56.287 0.052 0.000 1.003 471 K CB 0.197 32.732 32.500 0.057 0.000 0.793 471 K HN 0.278 nan 8.250 nan 0.000 0.494 472 R N 0.396 120.913 120.500 0.027 0.000 2.680 472 R HA 0.316 4.656 4.340 0.000 0.000 0.269 472 R C -1.698 174.612 176.300 0.018 0.000 1.026 472 R CA -0.957 55.138 56.100 -0.009 0.000 0.889 472 R CB 1.321 31.594 30.300 -0.045 0.000 1.241 472 R HN -0.083 nan 8.270 nan 0.000 0.463 473 L N 2.632 123.836 121.223 -0.031 0.000 2.319 473 L HA 0.561 4.901 4.340 0.000 0.000 0.281 473 L C -0.933 175.919 176.870 -0.029 0.000 1.005 473 L CA -0.264 54.554 54.840 -0.036 0.000 0.828 473 L CB 1.053 42.983 42.059 -0.215 0.000 1.227 473 L HN 0.551 nan 8.230 nan 0.000 0.415 474 I N 6.396 126.997 120.570 0.052 0.000 2.321 474 I HA 0.373 4.543 4.170 0.000 0.000 0.291 474 I C -0.428 175.725 176.117 0.060 0.000 0.998 474 I CA -0.353 60.969 61.300 0.036 0.000 1.227 474 I CB 1.399 39.429 38.000 0.051 0.000 1.368 474 I HN 0.512 nan 8.210 nan 0.000 0.466 475 I N 7.128 127.691 120.570 -0.011 0.000 2.330 475 I HA 0.329 4.499 4.170 0.000 0.000 0.289 475 I C 0.027 176.040 176.117 -0.174 0.000 1.001 475 I CA -0.520 60.734 61.300 -0.077 0.000 1.193 475 I CB 1.471 39.432 38.000 -0.065 0.000 1.345 475 I HN 0.272 nan 8.210 nan 0.000 0.461 479 P HA -0.051 nan 4.420 nan 0.000 0.216 479 P C 1.440 178.820 177.300 0.134 0.000 1.150 479 P CA 1.069 64.244 63.100 0.125 0.000 0.837 479 P CB -0.047 31.711 31.700 0.097 0.000 0.786 480 N N -1.561 117.217 118.700 0.130 0.000 2.120 480 N HA -0.191 4.549 4.740 0.000 0.000 0.188 480 N C 1.737 177.330 175.510 0.138 0.000 1.024 480 N CA 1.130 54.247 53.050 0.112 0.000 0.852 480 N CB -1.029 37.519 38.487 0.102 0.000 1.003 480 N HN 0.216 nan 8.380 nan 0.000 0.424 481 Y N 1.719 122.061 120.300 0.070 0.000 2.274 481 Y HA -0.141 4.409 4.550 -0.000 0.000 0.290 481 Y C 2.234 178.188 175.900 0.091 0.000 1.145 481 Y CA 1.024 59.172 58.100 0.079 0.000 1.203 481 Y CB -0.123 38.417 38.460 0.133 0.000 0.984 481 Y HN -0.202 nan 8.280 nan 0.000 0.533 482 V N -1.435 118.669 119.914 0.317 0.000 2.379 482 V HA -0.248 3.872 4.120 0.000 0.000 0.245 482 V C 2.211 178.384 176.094 0.131 0.000 1.044 482 V CA 1.569 64.036 62.300 0.278 0.000 1.036 482 V CB -0.532 31.435 31.823 0.241 0.000 0.664 482 V HN 0.278 nan 8.190 nan 0.000 0.453 483 V N -0.063 119.898 119.914 0.079 0.000 2.427 483 V HA -0.130 3.990 4.120 0.000 0.000 0.248 483 V C 2.407 178.471 176.094 -0.050 0.000 1.051 483 V CA 1.567 63.883 62.300 0.026 0.000 1.048 483 V CB -0.647 31.194 31.823 0.030 0.000 0.666 483 V HN 0.436 nan 8.190 nan 0.000 0.456 484 R N -0.163 120.274 120.500 -0.105 0.000 2.310 484 R HA 0.202 4.542 4.340 0.000 0.000 0.202 484 R C 0.527 176.601 176.300 -0.376 0.000 0.933 484 R CA -0.165 55.816 56.100 -0.199 0.000 1.054 484 R CB -0.376 29.811 30.300 -0.189 0.000 0.985 484 R HN 0.478 nan 8.270 nan 0.000 0.489 485 R N -0.081 120.153 120.500 -0.443 0.000 3.205 485 R HA -0.155 4.185 4.340 0.000 0.000 0.249 485 R C 0.998 176.571 176.300 -1.212 0.000 0.937 485 R CA 0.237 55.769 56.100 -0.947 0.000 0.641 485 R CB -2.179 27.535 30.300 -0.977 0.000 1.114 485 R HN 0.411 nan 8.270 nan 0.000 0.451 486 G N 0.687 108.758 108.800 -1.213 0.000 2.527 486 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 486 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 486 G C 1.057 175.470 174.900 -0.812 0.000 1.117 486 G CA 0.707 45.035 45.100 -1.286 0.000 0.759 486 G HN 0.798 nan 8.290 nan 0.000 0.556 487 W N 0.197 121.316 121.300 -0.301 0.000 3.139 487 W HA 0.237 4.897 4.660 -0.000 0.000 0.260 487 W C 1.591 178.152 176.519 0.070 0.000 1.312 487 W CA 0.250 57.723 57.345 0.213 0.000 1.606 487 W CB -0.942 28.735 29.460 0.361 0.000 1.118 487 W HN 0.102 nan 8.180 nan 0.000 0.675 488 S N 2.495 117.947 115.700 -0.413 0.000 2.372 488 S HA -0.295 4.175 4.470 0.000 0.000 0.227 488 S C 1.792 176.315 174.600 -0.128 0.000 1.044 488 S CA 2.170 60.203 58.200 -0.279 0.000 1.050 488 S CB -0.701 62.207 63.200 -0.487 0.000 0.901 488 S HN 0.351 nan 8.310 nan 0.000 0.447 489 I N 0.503 120.884 120.570 -0.315 0.000 2.335 489 I HA -0.229 3.941 4.170 0.000 0.000 0.251 489 I C 1.414 177.347 176.117 -0.306 0.000 1.129 489 I CA 1.484 62.565 61.300 -0.365 0.000 1.402 489 I CB -0.113 37.563 38.000 -0.540 0.000 1.069 489 I HN 0.186 nan 8.210 nan 0.000 0.424 490 F N 0.805 120.779 119.950 0.040 0.000 2.407 490 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 490 F C 2.422 178.256 175.800 0.057 0.000 1.097 490 F CA 0.742 58.764 58.000 0.035 0.000 1.422 490 F CB -0.461 38.583 39.000 0.073 0.000 1.067 490 F HN 0.101 nan 8.300 nan 0.000 0.539 491 E N -0.393 119.953 120.200 0.243 0.000 2.276 491 E HA 0.010 4.360 4.350 0.000 0.000 0.193 491 E C 2.158 178.817 176.600 0.098 0.000 0.983 491 E CA 0.261 56.772 56.400 0.185 0.000 0.861 491 E CB -0.351 29.506 29.700 0.262 0.000 0.817 491 E HN 0.352 nan 8.360 nan 0.000 0.485 492 L N 1.289 122.543 121.223 0.050 0.000 2.068 492 L HA 0.039 4.379 4.340 0.000 0.000 0.204 492 L C 0.992 177.856 176.870 -0.010 0.000 1.076 492 L CA 1.261 56.104 54.840 0.005 0.000 0.753 492 L CB 0.076 42.112 42.059 -0.038 0.000 0.910 492 L HN -0.169 nan 8.230 nan 0.000 0.439 493 E N -0.070 120.113 120.200 -0.028 0.000 2.217 493 E HA 0.020 4.370 4.350 0.000 0.000 0.279 493 E C 0.884 177.479 176.600 -0.008 0.000 1.068 493 E CA 0.371 56.750 56.400 -0.036 0.000 0.882 493 E CB 1.321 30.976 29.700 -0.075 0.000 1.039 493 E HN 0.339 nan 8.360 nan 0.000 0.418 494 T N 5.304 119.853 114.554 -0.009 0.000 2.653 494 T HA -0.209 4.141 4.350 0.000 0.000 0.268 494 T C 1.688 176.388 174.700 -0.001 0.000 1.035 494 T CA 1.342 63.441 62.100 -0.001 0.000 1.154 494 T CB 0.044 68.909 68.868 -0.005 0.000 0.862 494 T HN 0.444 nan 8.240 nan 0.000 0.441 495 R N 0.267 120.761 120.500 -0.011 0.000 2.073 495 R HA 0.043 4.383 4.340 0.000 0.000 0.234 495 R C 2.596 178.893 176.300 -0.005 0.000 1.134 495 R CA 1.053 57.146 56.100 -0.013 0.000 0.952 495 R CB -0.638 29.647 30.300 -0.025 0.000 0.850 495 R HN 0.379 nan 8.270 nan 0.000 0.433 496 L N 0.069 121.294 121.223 0.003 0.000 2.017 496 L HA -0.201 4.139 4.340 0.000 0.000 0.208 496 L C 2.808 179.712 176.870 0.056 0.000 1.073 496 L CA 1.388 56.253 54.840 0.041 0.000 0.745 496 L CB -0.411 41.710 42.059 0.103 0.000 0.894 496 L HN 0.185 nan 8.230 nan 0.000 0.432 497 R N 0.211 120.746 120.500 0.059 0.000 2.105 497 R HA -0.138 4.202 4.340 0.000 0.000 0.239 497 R C 0.962 177.278 176.300 0.027 0.000 1.135 497 R CA 0.898 57.032 56.100 0.058 0.000 0.967 497 R CB -0.050 30.282 30.300 0.054 0.000 0.861 497 R HN 0.354 nan 8.270 nan 0.000 0.442 501 V N 0.972 120.879 119.914 -0.011 0.000 2.358 501 V HA -0.190 3.930 4.120 0.000 0.000 0.246 501 V C 2.484 178.572 176.094 -0.010 0.000 1.047 501 V CA 2.754 65.050 62.300 -0.007 0.000 1.035 501 V CB -0.584 31.240 31.823 0.001 0.000 0.658 501 V HN 0.685 nan 8.190 nan 0.000 0.452 502 T N -2.268 112.280 114.554 -0.011 0.000 3.129 502 T HA 0.269 4.619 4.350 0.000 0.000 0.251 502 T C 1.416 176.107 174.700 -0.016 0.000 1.117 502 T CA 0.679 62.772 62.100 -0.012 0.000 1.034 502 T CB 0.249 69.111 68.868 -0.010 0.000 0.968 502 T HN 0.997 nan 8.240 nan 0.000 0.526 503 G N 1.712 110.499 108.800 -0.021 0.000 2.198 503 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 503 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 503 G C 0.382 175.266 174.900 -0.027 0.000 1.042 503 G CA 0.292 45.377 45.100 -0.026 0.000 0.791 503 G HN 0.602 nan 8.290 nan 0.000 0.502 504 E N -1.113 119.070 120.200 -0.027 0.000 2.482 504 E HA 0.295 4.645 4.350 0.000 0.000 0.196 504 E C 0.969 177.550 176.600 -0.032 0.000 1.047 504 E CA 0.627 57.011 56.400 -0.026 0.000 0.869 504 E CB 0.592 30.278 29.700 -0.024 0.000 0.836 504 E HN 0.695 nan 8.360 nan 0.000 0.520 505 I N 0.431 120.975 120.570 -0.043 0.000 2.722 505 I HA 0.138 4.308 4.170 0.000 0.000 0.292 505 I C -1.365 174.715 176.117 -0.063 0.000 1.267 505 I CA -0.892 60.377 61.300 -0.052 0.000 1.036 505 I CB 1.782 39.742 38.000 -0.067 0.000 1.281 505 I HN -0.274 nan 8.210 nan 0.000 0.423 506 K N 6.352 126.717 120.400 -0.058 0.000 2.249 506 K HA 0.566 4.886 4.320 0.000 0.000 0.280 506 K C -1.637 174.915 176.600 -0.081 0.000 1.033 506 K CA -0.397 55.851 56.287 -0.065 0.000 0.946 506 K CB 1.270 33.733 32.500 -0.061 0.000 1.005 506 K HN 0.452 nan 8.250 nan 0.000 0.469 507 V N 6.454 126.315 119.914 -0.088 0.000 2.417 507 V HA 0.353 4.473 4.120 0.000 0.000 0.291 507 V C -0.136 175.909 176.094 -0.082 0.000 1.024 507 V CA -0.776 61.462 62.300 -0.103 0.000 0.861 507 V CB 1.379 33.122 31.823 -0.133 0.000 0.985 507 V HN 0.693 nan 8.190 nan 0.000 0.436 508 I N 5.907 126.433 120.570 -0.073 0.000 2.328 508 I HA 0.399 4.569 4.170 0.000 0.000 0.287 508 I C -0.363 175.725 176.117 -0.048 0.000 1.012 508 I CA -0.214 61.052 61.300 -0.058 0.000 1.195 508 I CB 1.317 39.283 38.000 -0.057 0.000 1.350 508 I HN 0.426 nan 8.210 nan 0.000 0.464 509 L N 8.022 129.216 121.223 -0.049 0.000 2.265 509 L HA 0.549 4.889 4.340 0.000 0.000 0.289 509 L C -0.573 176.288 176.870 -0.015 0.000 1.033 509 L CA -0.483 54.327 54.840 -0.049 0.000 0.814 509 L CB 0.782 42.799 42.059 -0.071 0.000 1.203 509 L HN 0.534 nan 8.230 nan 0.000 0.423 510 I N 5.219 125.796 120.570 0.011 0.000 2.306 510 I HA 0.200 4.370 4.170 0.000 0.000 0.288 510 I C -0.029 176.113 176.117 0.041 0.000 1.036 510 I CA -0.392 60.958 61.300 0.084 0.000 1.221 510 I CB 0.962 39.080 38.000 0.197 0.000 1.385 510 I HN 0.561 nan 8.210 nan 0.000 0.472 511 E N 5.087 125.309 120.200 0.038 0.000 2.129 511 E HA 0.129 4.479 4.350 0.000 0.000 0.283 511 E C -0.002 176.629 176.600 0.051 0.000 1.080 511 E CA -0.305 56.106 56.400 0.018 0.000 0.867 511 E CB 1.181 30.876 29.700 -0.008 0.000 1.056 511 E HN 0.725 nan 8.360 nan 0.000 0.404 512 C N 2.011 121.341 119.300 0.049 0.000 2.525 512 C HA 0.005 4.465 4.460 0.000 0.000 0.291 512 C C 1.340 176.426 174.990 0.159 0.000 1.351 512 C CA -0.113 58.979 59.018 0.124 0.000 1.771 512 C CB -0.403 27.284 27.740 -0.089 0.000 2.177 512 C HN 0.711 nan 8.230 nan 0.000 0.510 513 S N 1.147 116.904 115.700 0.096 0.000 2.652 513 S HA 0.380 4.850 4.470 0.000 0.000 0.270 513 S C -0.226 174.417 174.600 0.071 0.000 1.243 513 S CA -0.022 58.234 58.200 0.094 0.000 0.999 513 S CB 1.025 64.283 63.200 0.098 0.000 0.973 513 S HN 0.308 nan 8.310 nan 0.000 0.544 514 E N 0.614 120.856 120.200 0.070 0.000 2.354 514 E HA 0.240 4.590 4.350 0.000 0.000 0.252 514 E C -0.302 176.351 176.600 0.088 0.000 1.330 514 E CA -0.745 55.693 56.400 0.064 0.000 1.658 514 E CB -1.191 28.541 29.700 0.053 0.000 1.460 514 E HN 0.620 nan 8.360 nan 0.000 0.435 515 L N 1.305 122.588 121.223 0.100 0.000 4.305 515 L HA -0.227 4.113 4.340 0.000 0.000 0.522 515 L C -0.579 176.386 176.870 0.158 0.000 0.928 515 L CA 1.119 56.038 54.840 0.132 0.000 0.590 515 L CB -0.015 42.123 42.059 0.131 0.000 0.860 515 L HN 0.207 nan 8.230 nan 0.000 1.016 516 R N 3.656 124.231 120.500 0.126 0.000 2.740 516 R HA 0.838 5.178 4.340 0.000 0.000 0.282 516 R C -0.291 176.069 176.300 0.100 0.000 0.969 516 R CA -0.314 55.846 56.100 0.100 0.000 0.918 516 R CB 1.806 32.146 30.300 0.066 0.000 1.175 516 R HN 0.922 nan 8.270 nan 0.000 0.464 517 G N 3.326 112.173 108.800 0.078 0.000 3.363 517 G HA2 -0.100 3.860 3.960 0.000 0.000 0.685 517 G HA3 -0.100 3.860 3.960 0.000 0.000 0.685 517 G C -0.475 174.483 174.900 0.097 0.000 1.199 517 G CA -0.698 44.447 45.100 0.074 0.000 0.946 517 G HN 0.396 nan 8.290 nan 0.000 0.558 521 Y N 3.102 123.429 120.300 0.045 0.000 2.128 521 Y HA -0.114 4.436 4.550 0.000 0.000 0.284 521 Y C 2.305 178.203 175.900 -0.003 0.000 1.154 521 Y CA 2.220 60.331 58.100 0.019 0.000 1.149 521 Y CB 0.014 38.485 38.460 0.017 0.000 0.976 521 Y HN 0.034 nan 8.280 nan 0.000 0.505 522 Q N 0.450 120.388 119.800 0.230 0.000 2.119 522 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 522 Q C 2.116 178.111 176.000 -0.007 0.000 0.972 522 Q CA 1.786 57.664 55.803 0.126 0.000 0.847 522 Q CB -0.286 28.544 28.738 0.154 0.000 0.903 522 Q HN 0.690 nan 8.270 nan 0.000 0.433 523 E N -0.132 120.074 120.200 0.009 0.000 2.072 523 E HA -0.109 4.241 4.350 0.000 0.000 0.191 523 E C 2.116 178.568 176.600 -0.247 0.000 0.985 523 E CA 1.061 57.437 56.400 -0.040 0.000 0.801 523 E CB 0.116 29.892 29.700 0.125 0.000 0.750 523 E HN 0.075 nan 8.360 nan 0.000 0.452 524 V N 1.769 121.537 119.914 -0.243 0.000 2.407 524 V HA -0.215 3.905 4.120 0.000 0.000 0.248 524 V C 2.236 178.071 176.094 -0.431 0.000 1.055 524 V CA 1.527 63.603 62.300 -0.372 0.000 1.049 524 V CB -0.386 31.275 31.823 -0.270 0.000 0.662 524 V HN 0.185 nan 8.190 nan 0.000 0.455 525 E N 0.429 120.371 120.200 -0.430 0.000 2.058 525 E HA -0.206 4.144 4.350 0.000 0.000 0.194 525 E C 2.382 178.664 176.600 -0.529 0.000 0.997 525 E CA 1.644 57.752 56.400 -0.488 0.000 0.801 525 E CB -0.524 28.984 29.700 -0.320 0.000 0.746 525 E HN 0.567 nan 8.360 nan 0.000 0.450 526 A N 1.101 123.755 122.820 -0.277 0.000 1.933 526 A HA -0.157 4.163 4.320 0.000 0.000 0.218 526 A C 2.250 179.697 177.584 -0.229 0.000 1.175 526 A CA 1.302 53.255 52.037 -0.141 0.000 0.628 526 A CB -0.580 18.382 19.000 -0.065 0.000 0.814 526 A HN 0.260 nan 8.150 nan 0.000 0.444 527 L N 0.078 121.066 121.223 -0.391 0.000 2.012 527 L HA -0.171 4.169 4.340 0.000 0.000 0.210 527 L C 2.177 178.867 176.870 -0.300 0.000 1.073 527 L CA 2.415 56.992 54.840 -0.438 0.000 0.748 527 L CB -0.588 41.016 42.059 -0.757 0.000 0.891 527 L HN 0.354 nan 8.230 nan 0.000 0.431 528 K N -1.330 118.858 120.400 -0.354 0.000 2.103 528 K HA -0.179 4.141 4.320 0.000 0.000 0.207 528 K C 1.948 178.437 176.600 -0.186 0.000 1.048 528 K CA 1.384 57.497 56.287 -0.290 0.000 0.930 528 K CB -0.411 31.873 32.500 -0.361 0.000 0.716 528 K HN 0.487 nan 8.250 nan 0.000 0.444 529 H N -0.069 118.936 119.070 -0.109 0.000 2.546 529 H HA 0.004 4.560 4.556 -0.000 0.000 0.277 529 H C 1.425 176.715 175.328 -0.064 0.000 1.004 529 H CA 0.900 56.904 56.048 -0.074 0.000 1.231 529 H CB 0.016 29.740 29.762 -0.063 0.000 1.382 529 H HN 0.106 nan 8.280 nan 0.000 0.580 530 T N 0.436 115.003 114.554 0.022 0.000 3.081 530 T HA 0.194 4.544 4.350 0.000 0.000 0.250 530 T C 0.945 175.637 174.700 -0.013 0.000 1.100 530 T CA 0.093 62.195 62.100 0.004 0.000 1.038 530 T CB 0.298 69.159 68.868 -0.013 0.000 0.962 530 T HN 0.106 nan 8.240 nan 0.000 0.516 531 I N 1.929 122.481 120.570 -0.031 0.000 2.312 531 I HA 0.301 4.471 4.170 0.000 0.000 0.290 531 I C 1.234 177.335 176.117 -0.027 0.000 1.008 531 I CA -0.501 60.773 61.300 -0.043 0.000 1.226 531 I CB 1.804 39.759 38.000 -0.076 0.000 1.371 531 I HN -0.083 nan 8.210 nan 0.000 0.468 532 K N 5.911 126.297 120.400 -0.024 0.000 2.007 532 K HA 0.094 4.414 4.320 0.000 0.000 0.206 532 K C 0.467 177.054 176.600 -0.022 0.000 1.047 532 K CA 1.095 57.372 56.287 -0.017 0.000 0.937 532 K CB 0.213 32.703 32.500 -0.016 0.000 0.718 532 K HN 0.498 nan 8.250 nan 0.000 0.438 533 L N 2.920 124.123 121.223 -0.033 0.000 2.288 533 L HA 0.326 4.666 4.340 0.000 0.000 0.283 533 L C -0.951 175.891 176.870 -0.047 0.000 1.072 533 L CA -0.745 54.074 54.840 -0.036 0.000 0.862 533 L CB 1.029 43.064 42.059 -0.040 0.000 1.245 533 L HN 0.162 nan 8.230 nan 0.000 0.432 534 L N 2.989 124.188 121.223 -0.040 0.000 2.422 534 L HA 0.744 5.084 4.340 0.000 0.000 0.264 534 L C -0.600 176.248 176.870 -0.037 0.000 0.984 534 L CA 0.122 54.932 54.840 -0.049 0.000 0.819 534 L CB 2.599 44.624 42.059 -0.057 0.000 1.330 534 L HN 0.323 nan 8.230 nan 0.000 0.410 535 T N 3.771 118.300 114.554 -0.041 0.000 2.952 535 T HA 0.688 5.038 4.350 0.000 0.000 0.305 535 T C -1.523 173.158 174.700 -0.033 0.000 1.064 535 T CA -0.195 61.889 62.100 -0.026 0.000 1.008 535 T CB 1.148 70.007 68.868 -0.015 0.000 1.078 535 T HN 0.925 nan 8.240 nan 0.000 0.459 536 V N 3.969 123.868 119.914 -0.026 0.000 2.495 536 V HA 0.818 4.938 4.120 0.000 0.000 0.298 536 V C -0.796 175.293 176.094 -0.009 0.000 1.031 536 V CA -0.827 61.458 62.300 -0.026 0.000 0.871 536 V CB 1.284 33.084 31.823 -0.038 0.000 0.988 536 V HN 0.879 nan 8.190 nan 0.000 0.432 537 I N 4.742 125.317 120.570 0.007 0.000 2.436 537 I HA 0.513 4.683 4.170 0.000 0.000 0.289 537 I C -0.297 175.872 176.117 0.087 0.000 1.010 537 I CA -0.855 60.466 61.300 0.035 0.000 1.098 537 I CB 2.133 40.128 38.000 -0.008 0.000 1.266 537 I HN 0.519 nan 8.210 nan 0.000 0.434 538 K N 5.101 125.526 120.400 0.043 0.000 2.276 538 K HA 0.144 4.464 4.320 0.000 0.000 0.285 538 K C -1.039 175.512 176.600 -0.082 0.000 1.062 538 K CA -0.331 55.904 56.287 -0.088 0.000 0.918 538 K CB 1.247 33.578 32.500 -0.280 0.000 1.055 538 K HN 0.580 nan 8.250 nan 0.000 0.477 539 W N 4.269 125.386 121.300 -0.306 0.000 2.295 539 W HA 0.173 4.833 4.660 -0.000 0.000 0.333 539 W C 0.462 176.701 176.519 -0.467 0.000 0.990 539 W CA -0.330 56.719 57.345 -0.493 0.000 1.453 539 W CB 0.126 29.147 29.460 -0.731 0.000 1.263 539 W HN 0.753 nan 8.180 nan 0.000 0.380 540 H N 2.976 121.697 119.070 -0.582 0.000 2.353 540 H HA 0.174 4.730 4.556 -0.000 0.000 0.300 540 H C 1.444 176.254 175.328 -0.863 0.000 1.090 540 H CA 1.926 57.656 56.048 -0.530 0.000 1.327 540 H CB 0.089 29.625 29.762 -0.376 0.000 1.383 540 H HN 0.441 nan 8.280 nan 0.000 0.508 541 G N -2.259 105.673 108.800 -1.447 0.000 2.428 541 G HA2 0.134 4.094 3.960 0.000 0.000 0.304 541 G HA3 0.134 4.094 3.960 0.000 0.000 0.304 541 G C -2.131 171.910 174.900 -1.432 0.000 1.303 541 G CA -0.811 43.374 45.100 -1.525 0.000 0.825 541 G HN -0.226 nan 8.290 nan 0.000 0.484 542 P HA -0.058 nan 4.420 nan 0.000 0.218 542 P C 1.630 178.852 177.300 -0.131 0.000 1.146 542 P CA 1.244 64.287 63.100 -0.094 0.000 0.813 542 P CB 0.158 31.876 31.700 0.030 0.000 0.778 543 K N -1.273 118.981 120.400 -0.243 0.000 2.147 543 K HA -0.106 4.214 4.320 0.000 0.000 0.205 543 K C 1.710 178.222 176.600 -0.147 0.000 1.049 543 K CA 1.276 57.470 56.287 -0.155 0.000 0.936 543 K CB -0.700 31.698 32.500 -0.169 0.000 0.722 543 K HN 0.218 nan 8.250 nan 0.000 0.446 544 C N 1.832 120.924 119.300 -0.348 0.000 2.491 544 C HA 0.030 4.490 4.460 0.000 0.000 0.277 544 C C 1.774 176.669 174.990 -0.158 0.000 1.455 544 C CA 0.154 58.968 59.018 -0.341 0.000 1.758 544 C CB -1.240 26.033 27.740 -0.779 0.000 1.745 544 C HN 0.442 nan 8.230 nan 0.000 0.558 545 N N 1.178 119.938 118.700 0.100 0.000 2.416 545 N HA -0.036 4.704 4.740 0.000 0.000 0.177 545 N C 0.777 176.722 175.510 0.724 0.000 1.036 545 N CA 0.426 53.811 53.050 0.559 0.000 0.901 545 N CB -0.177 38.614 38.487 0.507 0.000 0.976 545 N HN 0.613 nan 8.380 nan 0.000 0.444 546 K N 1.551 122.193 120.400 0.403 0.000 2.448 546 K HA -0.041 4.279 4.320 0.000 0.000 0.278 546 K C 0.230 177.060 176.600 0.384 0.000 1.009 546 K CA -0.462 56.005 56.287 0.299 0.000 0.995 546 K CB 0.465 33.067 32.500 0.169 0.000 0.917 546 K HN -0.110 nan 8.250 nan 0.000 0.481 547 L N 4.634 125.955 121.223 0.164 0.000 2.586 547 L HA -0.212 4.128 4.340 0.000 0.000 0.307 547 L C 0.101 177.087 176.870 0.194 0.000 1.274 547 L CA 1.580 56.435 54.840 0.024 0.000 0.857 547 L CB -0.397 41.604 42.059 -0.097 0.000 1.099 547 L HN 1.006 nan 8.230 nan 0.000 0.525 548 N N 1.167 119.974 118.700 0.179 0.000 2.759 548 N HA -0.252 4.488 4.740 0.000 0.000 0.277 548 N C -0.469 175.229 175.510 0.313 0.000 0.982 548 N CA 0.479 53.703 53.050 0.291 0.000 0.833 548 N CB -1.124 37.478 38.487 0.191 0.000 0.927 548 N HN 0.794 nan 8.380 nan 0.000 0.573 549 S N -0.194 115.777 115.700 0.451 0.000 2.738 549 S HA 0.298 4.768 4.470 0.000 0.000 0.284 549 S C 0.978 175.724 174.600 0.243 0.000 1.146 549 S CA -0.905 57.473 58.200 0.296 0.000 0.997 549 S CB 1.712 65.082 63.200 0.284 0.000 1.081 549 S HN 0.355 nan 8.310 nan 0.000 0.553 550 K N -0.660 119.830 120.400 0.151 0.000 2.209 550 K HA -0.040 4.280 4.320 0.000 0.000 0.204 550 K C 1.601 178.265 176.600 0.106 0.000 1.048 550 K CA 1.216 57.568 56.287 0.108 0.000 0.940 550 K CB -0.395 32.144 32.500 0.064 0.000 0.729 550 K HN 0.596 nan 8.250 nan 0.000 0.451 551 F N 0.092 120.015 119.950 -0.045 0.000 2.084 551 F HA -0.166 4.362 4.527 0.000 0.000 0.296 551 F C 1.639 177.381 175.800 -0.096 0.000 1.111 551 F CA 1.409 59.316 58.000 -0.154 0.000 1.224 551 F CB -0.329 38.446 39.000 -0.375 0.000 0.991 551 F HN 0.029 nan 8.300 nan 0.000 0.471 552 W N 0.543 122.000 121.300 0.260 0.000 2.374 552 W HA -0.138 4.522 4.660 0.000 0.000 0.288 552 W C 2.444 179.010 176.519 0.078 0.000 1.218 552 W CA 0.906 58.369 57.345 0.197 0.000 1.245 552 W CB -0.403 29.300 29.460 0.405 0.000 1.126 552 W HN -0.077 nan 8.180 nan 0.000 0.545 553 K N 1.255 121.836 120.400 0.301 0.000 2.026 553 K HA -0.201 4.119 4.320 0.000 0.000 0.208 553 K C 2.054 178.717 176.600 0.104 0.000 1.048 553 K CA 1.643 58.055 56.287 0.207 0.000 0.929 553 K CB -0.334 32.262 32.500 0.161 0.000 0.713 553 K HN -0.133 nan 8.250 nan 0.000 0.439 554 R N 0.375 120.878 120.500 0.005 0.000 2.081 554 R HA -0.076 4.264 4.340 0.000 0.000 0.235 554 R C 2.088 178.359 176.300 -0.048 0.000 1.131 554 R CA 1.586 57.666 56.100 -0.033 0.000 0.960 554 R CB -1.030 29.201 30.300 -0.115 0.000 0.856 554 R HN 0.316 nan 8.270 nan 0.000 0.436 555 L N 1.002 122.099 121.223 -0.211 0.000 2.017 555 L HA -0.127 4.213 4.340 0.000 0.000 0.208 555 L C 2.392 179.197 176.870 -0.109 0.000 1.073 555 L CA 2.171 56.888 54.840 -0.205 0.000 0.745 555 L CB -1.030 40.864 42.059 -0.275 0.000 0.894 555 L HN 0.479 nan 8.230 nan 0.000 0.432 556 Q N -1.628 118.113 119.800 -0.098 0.000 2.112 556 Q HA -0.317 4.023 4.340 0.000 0.000 0.206 556 Q C 2.325 178.345 176.000 0.033 0.000 0.987 556 Q CA 2.368 58.097 55.803 -0.122 0.000 0.858 556 Q CB -0.528 28.093 28.738 -0.196 0.000 0.905 556 Q HN 0.659 nan 8.270 nan 0.000 0.420 557 Y N 1.529 121.814 120.300 -0.026 0.000 2.165 557 Y HA -0.162 4.388 4.550 0.000 0.000 0.286 557 Y C 0.895 176.782 175.900 -0.020 0.000 1.155 557 Y CA 1.246 59.346 58.100 0.001 0.000 1.164 557 Y CB 0.043 38.501 38.460 -0.004 0.000 0.978 557 Y HN 0.086 nan 8.280 nan 0.000 0.513 561 F N 0.000 120.029 119.950 0.131 0.000 2.286 561 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 561 F CA 0.000 58.069 58.000 0.116 0.000 1.383 561 F CB 0.000 39.099 39.000 0.164 0.000 1.145 561 F HN 0.000 nan 8.300 nan 0.000 0.574