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 3kpd_1_A DATA FIRST_RESID 388 DATA SEQUENCE TLVKDILSKP PITAHSNISI MEAAKILIKH NINHLPIVDE HGKLVGIITS DATA SEQUENCE WDIAKALAQN KKTIEEIMTR NVITAHEDEP VDHVAIKMSK YNISGVPVVD DATA SEQUENCE DYRRVVGIVT SEDISRLFG 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 388 T HA 0.000 nan 4.350 nan 0.000 0.228 388 T C 0.000 174.702 174.700 0.003 0.000 1.109 388 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 388 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 389 L N 4.408 125.635 121.223 0.007 0.000 2.326 389 L HA 0.399 4.741 4.340 0.004 0.000 0.278 389 L C 1.958 178.839 176.870 0.017 0.000 1.092 389 L CA -0.688 54.161 54.840 0.016 0.000 0.810 389 L CB 1.309 43.379 42.059 0.018 0.000 1.153 389 L HN 0.587 nan 8.230 nan 0.000 0.439 390 V N 2.932 122.861 119.914 0.026 0.000 2.380 390 V HA -0.316 3.806 4.120 0.004 0.000 0.251 390 V C 2.353 178.453 176.094 0.010 0.000 1.063 390 V CA 2.391 64.702 62.300 0.019 0.000 1.055 390 V CB -0.736 31.102 31.823 0.026 0.000 0.657 390 V HN 0.953 nan 8.190 nan 0.000 0.455 391 K N 1.835 122.244 120.400 0.015 0.000 2.362 391 K HA -0.212 4.110 4.320 0.004 0.000 0.202 391 K C 0.728 177.330 176.600 0.003 0.000 1.045 391 K CA 2.054 58.346 56.287 0.007 0.000 0.936 391 K CB -0.448 32.060 32.500 0.014 0.000 0.747 391 K HN 0.708 nan 8.250 nan 0.000 0.467 392 D N -1.163 119.240 120.400 0.005 0.000 2.623 392 D HA 0.178 4.821 4.640 0.004 0.000 0.252 392 D C 0.621 176.923 176.300 0.002 0.000 1.294 392 D CA -0.440 53.562 54.000 0.003 0.000 0.824 392 D CB 0.380 41.183 40.800 0.004 0.000 1.070 392 D HN 0.225 nan 8.370 nan 0.000 0.487 393 I N -0.416 120.155 120.570 0.001 0.000 4.706 393 I HA 0.163 4.336 4.170 0.004 0.000 0.321 393 I C 0.049 176.165 176.117 -0.002 0.000 1.249 393 I CA -0.221 61.080 61.300 0.002 0.000 1.321 393 I CB 0.254 38.256 38.000 0.003 0.000 1.342 393 I HN 0.046 nan 8.210 nan 0.000 0.463 394 L N -0.055 121.164 121.223 -0.007 0.000 2.499 394 L HA 0.257 4.600 4.340 0.004 0.000 0.281 394 L C 0.404 177.267 176.870 -0.012 0.000 1.234 394 L CA 0.283 55.114 54.840 -0.015 0.000 0.839 394 L CB -0.436 41.611 42.059 -0.021 0.000 1.104 394 L HN -0.085 nan 8.230 nan 0.000 0.500 395 S N 1.049 116.740 115.700 -0.016 0.000 2.505 395 S HA 0.225 4.697 4.470 0.004 0.000 0.276 395 S C 0.837 175.427 174.600 -0.017 0.000 1.274 395 S CA -0.540 57.653 58.200 -0.012 0.000 1.053 395 S CB 1.107 64.302 63.200 -0.009 0.000 0.919 395 S HN 0.675 nan 8.310 nan 0.000 0.490 396 K N 1.989 122.381 120.400 -0.012 0.000 2.202 396 K HA 0.124 4.446 4.320 0.004 0.000 0.201 396 K C -1.864 174.726 176.600 -0.017 0.000 1.051 396 K CA 0.391 56.670 56.287 -0.013 0.000 0.977 396 K CB -0.354 32.143 32.500 -0.006 0.000 0.792 396 K HN 0.449 nan 8.250 nan 0.000 0.469 397 P HA 0.283 nan 4.420 nan 0.000 0.304 397 P C -2.791 174.485 177.300 -0.039 0.000 1.360 397 P CA -1.797 61.288 63.100 -0.025 0.000 0.869 397 P CB 1.194 32.883 31.700 -0.019 0.000 0.988 398 P HA 0.288 nan 4.420 nan 0.000 0.275 398 P C -0.480 176.770 177.300 -0.084 0.000 1.228 398 P CA -0.147 62.918 63.100 -0.059 0.000 0.786 398 P CB 1.061 32.729 31.700 -0.053 0.000 0.927 399 I N 2.060 122.563 120.570 -0.111 0.000 2.312 399 I HA 0.286 4.459 4.170 0.004 0.000 0.290 399 I C 0.974 177.019 176.117 -0.121 0.000 1.008 399 I CA -0.182 61.021 61.300 -0.160 0.000 1.226 399 I CB 1.198 39.022 38.000 -0.292 0.000 1.371 399 I HN 0.392 nan 8.210 nan 0.000 0.468 400 T N 2.489 116.970 114.554 -0.122 0.000 2.858 400 T HA 0.929 5.282 4.350 0.004 0.000 0.285 400 T C -0.592 174.016 174.700 -0.154 0.000 1.052 400 T CA -1.075 60.952 62.100 -0.121 0.000 1.009 400 T CB 2.301 71.095 68.868 -0.124 0.000 1.241 400 T HN 0.672 nan 8.240 nan 0.000 0.542 401 A N 0.739 123.457 122.820 -0.169 0.000 2.517 401 A HA 0.617 4.940 4.320 0.004 0.000 0.297 401 A C -0.629 176.842 177.584 -0.187 0.000 1.050 401 A CA -0.966 50.965 52.037 -0.176 0.000 0.694 401 A CB 0.717 19.682 19.000 -0.058 0.000 1.277 401 A HN 0.926 nan 8.150 nan 0.000 0.400 402 H N 1.730 120.802 119.070 0.003 0.000 2.690 402 H HA 0.144 4.702 4.556 0.004 0.000 0.365 402 H C 1.401 176.733 175.328 0.006 0.000 1.142 402 H CA 0.628 56.678 56.048 0.003 0.000 1.417 402 H CB 0.894 30.654 29.762 -0.003 0.000 1.446 402 H HN 0.776 nan 8.280 nan 0.000 0.599 403 S N 1.192 116.968 115.700 0.126 0.000 2.500 403 S HA -0.194 4.279 4.470 0.004 0.000 0.239 403 S C 1.043 175.681 174.600 0.063 0.000 0.989 403 S CA 0.594 58.837 58.200 0.072 0.000 0.951 403 S CB -0.482 62.750 63.200 0.054 0.000 0.759 403 S HN 0.689 nan 8.310 nan 0.000 0.523 404 N N 2.605 121.352 118.700 0.079 0.000 2.906 404 N HA 0.146 4.888 4.740 0.004 0.000 0.282 404 N C -0.117 175.422 175.510 0.049 0.000 1.293 404 N CA -0.346 52.732 53.050 0.046 0.000 1.059 404 N CB -1.075 37.422 38.487 0.016 0.000 1.388 404 N HN 0.778 nan 8.380 nan 0.000 0.533 405 I N -5.084 115.514 120.570 0.047 0.000 2.969 405 I HA 0.521 4.694 4.170 0.004 0.000 0.307 405 I C -0.321 175.812 176.117 0.026 0.000 1.149 405 I CA -1.390 59.933 61.300 0.039 0.000 1.008 405 I CB 1.966 39.993 38.000 0.046 0.000 1.232 405 I HN -0.078 nan 8.210 nan 0.000 0.435 406 S N 3.507 119.219 115.700 0.020 0.000 2.565 406 S HA 0.355 4.828 4.470 0.004 0.000 0.274 406 S C 1.467 176.074 174.600 0.011 0.000 1.309 406 S CA -0.740 57.468 58.200 0.013 0.000 1.043 406 S CB 0.558 63.764 63.200 0.009 0.000 0.939 406 S HN 0.614 nan 8.310 nan 0.000 0.504 407 I N 3.844 124.418 120.570 0.006 0.000 2.161 407 I HA -0.273 3.899 4.170 0.004 0.000 0.246 407 I C 2.370 178.487 176.117 0.001 0.000 1.048 407 I CA 1.877 63.178 61.300 0.001 0.000 1.314 407 I CB -1.179 36.816 38.000 -0.008 0.000 1.014 407 I HN 0.723 nan 8.210 nan 0.000 0.418 408 M N 0.075 119.676 119.600 0.001 0.000 2.319 408 M HA -0.143 4.340 4.480 0.004 0.000 0.265 408 M C 2.133 178.437 176.300 0.008 0.000 1.068 408 M CA 1.345 56.646 55.300 0.001 0.000 1.118 408 M CB -0.432 32.167 32.600 -0.002 0.000 1.395 408 M HN 0.322 nan 8.290 nan 0.000 0.435 409 E N -0.226 119.982 120.200 0.013 0.000 2.046 409 E HA -0.110 4.243 4.350 0.004 0.000 0.190 409 E C 1.881 178.497 176.600 0.026 0.000 0.982 409 E CA 1.018 57.430 56.400 0.020 0.000 0.800 409 E CB 0.091 29.805 29.700 0.024 0.000 0.756 409 E HN 0.473 nan 8.360 nan 0.000 0.449 410 A N 1.566 124.399 122.820 0.023 0.000 1.892 410 A HA -0.241 4.082 4.320 0.004 0.000 0.218 410 A C 2.438 180.038 177.584 0.027 0.000 1.188 410 A CA 2.253 54.304 52.037 0.024 0.000 0.631 410 A CB -1.052 17.959 19.000 0.018 0.000 0.822 410 A HN 0.423 nan 8.150 nan 0.000 0.447 411 A N -0.454 122.376 122.820 0.017 0.000 1.892 411 A HA -0.243 4.080 4.320 0.004 0.000 0.218 411 A C 2.136 179.733 177.584 0.022 0.000 1.188 411 A CA 2.086 54.132 52.037 0.013 0.000 0.631 411 A CB -0.532 18.470 19.000 0.002 0.000 0.822 411 A HN 0.573 nan 8.150 nan 0.000 0.447 412 K N -0.847 119.566 120.400 0.022 0.000 2.097 412 K HA -0.067 4.255 4.320 0.004 0.000 0.206 412 K C 1.840 178.469 176.600 0.048 0.000 1.049 412 K CA 1.383 57.684 56.287 0.023 0.000 0.933 412 K CB -0.350 32.160 32.500 0.017 0.000 0.717 412 K HN 0.544 nan 8.250 nan 0.000 0.442 413 I N 1.207 121.822 120.570 0.074 0.000 2.099 413 I HA -0.338 3.834 4.170 0.004 0.000 0.239 413 I C 2.176 178.407 176.117 0.190 0.000 1.066 413 I CA 1.332 62.721 61.300 0.148 0.000 1.324 413 I CB -0.229 37.833 38.000 0.103 0.000 1.037 413 I HN 0.124 nan 8.210 nan 0.000 0.401 414 L N 0.097 121.382 121.223 0.103 0.000 1.990 414 L HA -0.287 4.056 4.340 0.004 0.000 0.213 414 L C 2.507 179.426 176.870 0.081 0.000 1.072 414 L CA 1.339 56.230 54.840 0.084 0.000 0.755 414 L CB -0.763 41.318 42.059 0.038 0.000 0.889 414 L HN 0.283 nan 8.230 nan 0.000 0.432 415 I N -0.046 120.554 120.570 0.050 0.000 2.361 415 I HA -0.257 3.916 4.170 0.004 0.000 0.251 415 I C 2.521 178.641 176.117 0.006 0.000 1.133 415 I CA 1.381 62.696 61.300 0.025 0.000 1.413 415 I CB -1.110 36.895 38.000 0.009 0.000 1.073 415 I HN 0.361 nan 8.210 nan 0.000 0.424 416 K N 0.571 120.966 120.400 -0.008 0.000 2.025 416 K HA -0.181 4.141 4.320 0.004 0.000 0.207 416 K C 1.820 178.283 176.600 -0.228 0.000 1.049 416 K CA 1.541 57.740 56.287 -0.146 0.000 0.933 416 K CB -0.037 32.321 32.500 -0.238 0.000 0.714 416 K HN 0.371 nan 8.250 nan 0.000 0.438 417 H N -0.846 118.230 119.070 0.010 0.000 2.553 417 H HA 0.132 4.690 4.556 0.004 0.000 0.265 417 H C 0.010 175.348 175.328 0.016 0.000 0.964 417 H CA 0.466 56.522 56.048 0.012 0.000 1.156 417 H CB 0.421 30.191 29.762 0.014 0.000 1.411 417 H HN 0.313 nan 8.280 nan 0.000 0.558 418 N N 0.177 118.938 118.700 0.102 0.000 2.816 418 N HA -0.148 4.594 4.740 0.004 0.000 0.247 418 N C -0.889 174.670 175.510 0.082 0.000 1.100 418 N CA 0.708 53.800 53.050 0.069 0.000 0.687 418 N CB -1.599 36.918 38.487 0.050 0.000 1.003 418 N HN 0.590 nan 8.380 nan 0.000 0.554 419 I N -4.310 116.317 120.570 0.095 0.000 2.797 419 I HA 0.626 4.798 4.170 0.004 0.000 0.307 419 I C 0.944 177.093 176.117 0.054 0.000 1.033 419 I CA -0.927 60.427 61.300 0.090 0.000 1.071 419 I CB 1.830 39.886 38.000 0.093 0.000 1.255 419 I HN -0.039 nan 8.210 nan 0.000 0.445 420 N N 0.366 119.094 118.700 0.047 0.000 2.177 420 N HA 0.220 4.963 4.740 0.004 0.000 0.218 420 N C -1.167 174.124 175.510 -0.365 0.000 1.182 420 N CA -0.193 52.780 53.050 -0.129 0.000 0.882 420 N CB 0.089 38.470 38.487 -0.177 0.000 1.052 420 N HN 0.739 nan 8.380 nan 0.000 0.519 421 H N -0.552 118.532 119.070 0.024 0.000 2.840 421 H HA 0.467 5.025 4.556 0.004 0.000 0.340 421 H C -1.536 173.791 175.328 -0.001 0.000 1.004 421 H CA -0.618 55.439 56.048 0.014 0.000 1.288 421 H CB 1.694 31.459 29.762 0.006 0.000 1.607 421 H HN -0.072 nan 8.280 nan 0.000 0.522 422 L N 5.695 126.970 121.223 0.086 0.000 2.377 422 L HA 0.494 4.836 4.340 0.004 0.000 0.270 422 L C -2.805 174.084 176.870 0.033 0.000 0.991 422 L CA -2.204 52.659 54.840 0.038 0.000 0.851 422 L CB 1.309 43.377 42.059 0.015 0.000 1.218 422 L HN 0.383 nan 8.230 nan 0.000 0.420 423 P HA 0.225 nan 4.420 nan 0.000 0.276 423 P C -0.799 176.491 177.300 -0.017 0.000 1.243 423 P CA -0.101 63.001 63.100 0.003 0.000 0.768 423 P CB 0.486 32.178 31.700 -0.012 0.000 0.856 424 I N 4.584 125.152 120.570 -0.004 0.000 2.315 424 I HA 0.207 4.379 4.170 0.004 0.000 0.291 424 I C 0.597 176.710 176.117 -0.005 0.000 1.006 424 I CA -0.713 60.583 61.300 -0.007 0.000 1.265 424 I CB 0.827 38.837 38.000 0.017 0.000 1.387 424 I HN 0.125 nan 8.210 nan 0.000 0.475 425 V N 3.070 122.965 119.914 -0.031 0.000 2.667 425 V HA 0.662 4.784 4.120 0.004 0.000 0.308 425 V C -0.219 175.922 176.094 0.079 0.000 1.048 425 V CA -0.904 61.396 62.300 -0.000 0.000 0.928 425 V CB 1.809 33.606 31.823 -0.043 0.000 1.004 425 V HN 0.739 nan 8.190 nan 0.000 0.444 426 D N 2.277 122.744 120.400 0.112 0.000 2.447 426 D HA 0.134 4.776 4.640 0.004 0.000 0.265 426 D C 1.314 177.719 176.300 0.175 0.000 1.250 426 D CA 0.136 54.220 54.000 0.141 0.000 1.046 426 D CB 0.355 41.226 40.800 0.120 0.000 1.095 426 D HN 0.740 nan 8.370 nan 0.000 0.555 427 E N 0.109 120.338 120.200 0.049 0.000 2.065 427 E HA -0.364 3.988 4.350 0.004 0.000 0.201 427 E C 1.629 178.199 176.600 -0.049 0.000 1.016 427 E CA 1.624 57.986 56.400 -0.063 0.000 0.818 427 E CB -0.949 28.623 29.700 -0.214 0.000 0.749 427 E HN 0.602 nan 8.360 nan 0.000 0.453 428 H N 0.950 120.054 119.070 0.056 0.000 2.251 428 H HA -0.065 4.493 4.556 0.003 0.000 0.294 428 H C 1.677 177.033 175.328 0.046 0.000 1.078 428 H CA 2.027 58.099 56.048 0.040 0.000 1.246 428 H CB -0.244 29.536 29.762 0.031 0.000 1.358 428 H HN 0.598 nan 8.280 nan 0.000 0.488 429 G N -0.278 108.635 108.800 0.189 0.000 2.789 429 G HA2 -0.108 3.854 3.960 0.004 0.000 0.218 429 G HA3 -0.108 3.854 3.960 0.004 0.000 0.218 429 G C -0.173 174.772 174.900 0.076 0.000 0.980 429 G CA -0.531 44.626 45.100 0.096 0.000 0.848 429 G HN 0.116 nan 8.290 nan 0.000 0.591 430 K N 0.367 120.834 120.400 0.112 0.000 2.118 430 K HA 0.559 4.882 4.320 0.004 0.000 0.264 430 K C -0.403 176.233 176.600 0.060 0.000 1.000 430 K CA -0.903 55.432 56.287 0.080 0.000 0.929 430 K CB 2.373 34.926 32.500 0.089 0.000 1.021 430 K HN 0.163 nan 8.250 nan 0.000 0.463 431 L N 3.262 124.509 121.223 0.039 0.000 2.325 431 L HA 0.022 4.364 4.340 0.004 0.000 0.284 431 L C 0.523 177.410 176.870 0.029 0.000 1.089 431 L CA 0.328 55.182 54.840 0.025 0.000 0.836 431 L CB 0.566 42.632 42.059 0.010 0.000 1.184 431 L HN 0.506 nan 8.230 nan 0.000 0.444 432 V N 3.802 123.735 119.914 0.032 0.000 2.672 432 V HA 0.594 4.716 4.120 0.004 0.000 0.242 432 V C 1.089 177.200 176.094 0.028 0.000 1.059 432 V CA 0.691 63.011 62.300 0.034 0.000 1.081 432 V CB -0.793 31.056 31.823 0.043 0.000 0.752 432 V HN 0.869 nan 8.190 nan 0.000 0.472 433 G N -0.897 107.919 108.800 0.026 0.000 2.488 433 G HA2 0.619 4.582 3.960 0.004 0.000 0.301 433 G HA3 0.619 4.582 3.960 0.004 0.000 0.301 433 G C -2.098 172.820 174.900 0.029 0.000 1.339 433 G CA -0.398 44.718 45.100 0.027 0.000 0.803 433 G HN 0.090 nan 8.290 nan 0.000 0.482 434 I N 0.143 120.737 120.570 0.039 0.000 2.533 434 I HA 0.575 4.747 4.170 0.004 0.000 0.290 434 I C -1.136 175.017 176.117 0.060 0.000 1.056 434 I CA -1.190 60.141 61.300 0.052 0.000 1.057 434 I CB 1.607 39.646 38.000 0.066 0.000 1.240 434 I HN 0.276 nan 8.210 nan 0.000 0.423 435 I N 5.998 126.601 120.570 0.054 0.000 2.441 435 I HA 0.470 4.643 4.170 0.004 0.000 0.295 435 I C 0.208 176.346 176.117 0.034 0.000 0.994 435 I CA -0.192 61.138 61.300 0.051 0.000 1.144 435 I CB 1.778 39.799 38.000 0.035 0.000 1.314 435 I HN 0.625 nan 8.210 nan 0.000 0.445 436 T N 0.282 114.856 114.554 0.033 0.000 2.901 436 T HA 0.262 4.615 4.350 0.004 0.000 0.293 436 T C 1.038 175.755 174.700 0.028 0.000 1.084 436 T CA -0.094 61.983 62.100 -0.038 0.000 1.008 436 T CB 1.570 70.368 68.868 -0.117 0.000 1.170 436 T HN 0.572 nan 8.240 nan 0.000 0.509 437 S N 0.229 115.931 115.700 0.003 0.000 2.441 437 S HA -0.179 4.294 4.470 0.004 0.000 0.242 437 S C 1.571 176.213 174.600 0.071 0.000 1.018 437 S CA 0.947 59.164 58.200 0.027 0.000 0.988 437 S CB -1.062 62.149 63.200 0.018 0.000 0.778 437 S HN 0.784 nan 8.310 nan 0.000 0.498 438 W N 3.029 124.299 121.300 -0.050 0.000 2.355 438 W HA -0.154 4.508 4.660 0.003 0.000 0.309 438 W C 1.089 177.596 176.519 -0.019 0.000 1.206 438 W CA 1.761 59.089 57.345 -0.029 0.000 1.284 438 W CB -0.517 28.928 29.460 -0.025 0.000 1.145 438 W HN 0.347 nan 8.180 nan 0.000 0.502 439 D N 0.991 121.457 120.400 0.110 0.000 2.149 439 D HA -0.223 4.419 4.640 0.004 0.000 0.198 439 D C 2.121 178.367 176.300 -0.090 0.000 0.990 439 D CA 1.785 55.788 54.000 0.005 0.000 0.839 439 D CB -0.454 40.397 40.800 0.084 0.000 0.948 439 D HN 0.184 nan 8.370 nan 0.000 0.460 440 I N 1.398 121.930 120.570 -0.064 0.000 2.264 440 I HA -0.198 3.974 4.170 0.004 0.000 0.248 440 I C 2.511 178.550 176.117 -0.129 0.000 1.111 440 I CA 0.799 62.056 61.300 -0.072 0.000 1.382 440 I CB -1.318 36.657 38.000 -0.043 0.000 1.060 440 I HN -0.108 nan 8.210 nan 0.000 0.418 441 A N 0.614 123.308 122.820 -0.210 0.000 2.072 441 A HA -0.148 4.174 4.320 0.004 0.000 0.216 441 A C 2.336 179.711 177.584 -0.348 0.000 1.156 441 A CA 1.112 52.986 52.037 -0.272 0.000 0.701 441 A CB -0.316 18.491 19.000 -0.320 0.000 0.816 441 A HN 0.288 nan 8.150 nan 0.000 0.458 442 K N 0.432 120.577 120.400 -0.426 0.000 2.057 442 K HA 0.008 4.331 4.320 0.004 0.000 0.206 442 K C 2.023 178.522 176.600 -0.168 0.000 1.050 442 K CA 1.468 57.559 56.287 -0.326 0.000 0.935 442 K CB -0.440 31.893 32.500 -0.278 0.000 0.715 442 K HN 0.300 nan 8.250 nan 0.000 0.439 443 A N 0.816 123.559 122.820 -0.128 0.000 1.908 443 A HA -0.162 4.161 4.320 0.004 0.000 0.218 443 A C 2.206 179.746 177.584 -0.073 0.000 1.181 443 A CA 1.559 53.550 52.037 -0.077 0.000 0.627 443 A CB -0.734 18.233 19.000 -0.055 0.000 0.818 443 A HN 0.359 nan 8.150 nan 0.000 0.445 444 L N -1.062 120.108 121.223 -0.089 0.000 2.056 444 L HA -0.185 4.157 4.340 0.004 0.000 0.207 444 L C 3.058 179.881 176.870 -0.078 0.000 1.078 444 L CA 1.191 55.986 54.840 -0.076 0.000 0.749 444 L CB -0.497 41.514 42.059 -0.080 0.000 0.901 444 L HN 0.481 nan 8.230 nan 0.000 0.433 445 A N -0.653 122.103 122.820 -0.106 0.000 1.969 445 A HA -0.199 4.124 4.320 0.004 0.000 0.218 445 A C 1.788 179.331 177.584 -0.068 0.000 1.169 445 A CA 1.325 53.302 52.037 -0.099 0.000 0.635 445 A CB -0.181 18.732 19.000 -0.144 0.000 0.810 445 A HN 0.595 nan 8.150 nan 0.000 0.445 446 Q N -1.658 118.104 119.800 -0.062 0.000 2.159 446 Q HA 0.212 4.555 4.340 0.004 0.000 0.217 446 Q C -0.497 175.485 176.000 -0.031 0.000 0.818 446 Q CA -0.021 55.758 55.803 -0.039 0.000 1.008 446 Q CB 0.310 29.029 28.738 -0.032 0.000 1.148 446 Q HN 0.692 nan 8.270 nan 0.000 0.491 447 N N 0.863 119.542 118.700 -0.035 0.000 2.714 447 N HA -0.169 4.574 4.740 0.004 0.000 0.250 447 N C -0.932 174.565 175.510 -0.021 0.000 1.117 447 N CA 0.717 53.750 53.050 -0.027 0.000 0.719 447 N CB -0.494 37.980 38.487 -0.021 0.000 1.081 447 N HN 0.169 nan 8.380 nan 0.000 0.557 448 K N 0.768 121.153 120.400 -0.024 0.000 2.319 448 K HA 0.113 4.435 4.320 0.004 0.000 0.265 448 K C 1.055 177.646 176.600 -0.015 0.000 1.000 448 K CA 0.195 56.472 56.287 -0.016 0.000 0.943 448 K CB 1.025 33.515 32.500 -0.015 0.000 0.950 448 K HN 0.251 nan 8.250 nan 0.000 0.485 449 K N -0.078 120.317 120.400 -0.008 0.000 2.502 449 K HA 0.020 4.342 4.320 0.004 0.000 0.211 449 K C -0.155 176.444 176.600 -0.001 0.000 1.259 449 K CA 0.192 56.475 56.287 -0.006 0.000 0.983 449 K CB 0.862 33.359 32.500 -0.005 0.000 1.054 449 K HN 0.819 nan 8.250 nan 0.000 0.572 450 T N -1.945 112.610 114.554 0.002 0.000 2.887 450 T HA 0.336 4.688 4.350 0.004 0.000 0.288 450 T C 1.254 175.961 174.700 0.011 0.000 1.021 450 T CA -0.921 61.183 62.100 0.008 0.000 1.000 450 T CB 1.316 70.190 68.868 0.010 0.000 1.034 450 T HN -0.198 nan 8.240 nan 0.000 0.467 451 I N 1.630 122.209 120.570 0.016 0.000 2.163 451 I HA -0.184 3.989 4.170 0.004 0.000 0.243 451 I C 2.755 178.886 176.117 0.024 0.000 1.085 451 I CA 2.005 63.318 61.300 0.021 0.000 1.347 451 I CB -0.960 37.056 38.000 0.026 0.000 1.044 451 I HN 0.921 nan 8.210 nan 0.000 0.408 452 E N 0.995 121.210 120.200 0.025 0.000 2.204 452 E HA -0.248 4.104 4.350 0.004 0.000 0.195 452 E C 1.742 178.356 176.600 0.025 0.000 0.990 452 E CA 1.084 57.500 56.400 0.026 0.000 0.821 452 E CB -0.485 29.230 29.700 0.025 0.000 0.750 452 E HN 0.548 nan 8.360 nan 0.000 0.477 453 E N -0.123 120.089 120.200 0.021 0.000 2.204 453 E HA -0.132 4.221 4.350 0.004 0.000 0.195 453 E C 1.391 178.006 176.600 0.025 0.000 0.990 453 E CA 0.847 57.259 56.400 0.019 0.000 0.821 453 E CB 0.150 29.857 29.700 0.013 0.000 0.750 453 E HN 0.268 nan 8.360 nan 0.000 0.477 454 I N -0.130 120.457 120.570 0.028 0.000 4.592 454 I HA 0.055 4.228 4.170 0.004 0.000 0.329 454 I C 0.149 176.298 176.117 0.053 0.000 1.309 454 I CA -0.126 61.196 61.300 0.037 0.000 1.243 454 I CB 0.424 38.438 38.000 0.022 0.000 1.241 454 I HN -0.071 nan 8.210 nan 0.000 0.434 455 M N 0.951 120.579 119.600 0.046 0.000 2.284 455 M HA 0.158 4.641 4.480 0.004 0.000 0.351 455 M C 0.104 176.436 176.300 0.055 0.000 1.443 455 M CA 0.665 55.995 55.300 0.050 0.000 1.031 455 M CB -0.693 31.931 32.600 0.040 0.000 1.893 455 M HN 0.002 nan 8.290 nan 0.000 0.456 456 T N 3.927 118.519 114.554 0.064 0.000 2.800 456 T HA 0.045 4.397 4.350 0.004 0.000 0.266 456 T C 1.220 175.945 174.700 0.042 0.000 0.939 456 T CA 0.084 62.219 62.100 0.059 0.000 1.199 456 T CB -0.174 68.731 68.868 0.063 0.000 0.899 456 T HN 0.721 nan 8.240 nan 0.000 0.555 457 R N 2.842 123.365 120.500 0.038 0.000 2.127 457 R HA -0.093 4.249 4.340 0.004 0.000 0.238 457 R C 0.848 177.161 176.300 0.023 0.000 1.134 457 R CA 1.082 57.201 56.100 0.031 0.000 0.975 457 R CB 0.084 30.402 30.300 0.030 0.000 0.865 457 R HN 0.507 nan 8.270 nan 0.000 0.447 458 N N -0.206 118.506 118.700 0.020 0.000 2.621 458 N HA 0.136 4.879 4.740 0.004 0.000 0.237 458 N C -1.529 173.977 175.510 -0.006 0.000 0.997 458 N CA -0.416 52.638 53.050 0.007 0.000 0.918 458 N CB 1.325 39.818 38.487 0.009 0.000 1.122 458 N HN -0.197 nan 8.380 nan 0.000 0.510 459 V N 3.826 123.733 119.914 -0.013 0.000 2.546 459 V HA 0.360 4.482 4.120 0.004 0.000 0.284 459 V C 0.444 176.501 176.094 -0.063 0.000 1.050 459 V CA -0.667 61.618 62.300 -0.025 0.000 0.981 459 V CB 0.836 32.653 31.823 -0.010 0.000 0.990 459 V HN 0.533 nan 8.190 nan 0.000 0.474 460 I N 4.926 125.437 120.570 -0.099 0.000 2.342 460 I HA 0.452 4.624 4.170 0.004 0.000 0.291 460 I C 0.680 176.730 176.117 -0.112 0.000 1.010 460 I CA 0.651 61.855 61.300 -0.161 0.000 1.308 460 I CB 1.511 39.336 38.000 -0.290 0.000 1.400 460 I HN 0.887 nan 8.210 nan 0.000 0.488 461 T N 2.769 117.268 114.554 -0.092 0.000 2.907 461 T HA 0.953 5.305 4.350 0.004 0.000 0.290 461 T C -0.645 174.033 174.700 -0.037 0.000 1.066 461 T CA -0.946 61.120 62.100 -0.058 0.000 1.012 461 T CB 1.900 70.746 68.868 -0.036 0.000 1.184 461 T HN 0.647 nan 8.240 nan 0.000 0.522 462 A N 0.612 123.420 122.820 -0.021 0.000 2.401 462 A HA 0.688 5.011 4.320 0.004 0.000 0.310 462 A C -0.840 176.767 177.584 0.039 0.000 1.075 462 A CA -0.791 51.257 52.037 0.019 0.000 0.746 462 A CB 1.116 20.118 19.000 0.003 0.000 1.277 462 A HN 0.992 nan 8.150 nan 0.000 0.425 463 H N 0.959 120.029 119.070 0.000 0.000 2.467 463 H HA 0.195 4.753 4.556 0.004 0.000 0.331 463 H C 0.995 176.325 175.328 0.005 0.000 1.120 463 H CA 0.423 56.473 56.048 0.003 0.000 1.270 463 H CB 1.615 31.380 29.762 0.005 0.000 1.466 463 H HN 0.940 nan 8.280 nan 0.000 0.504 464 E N 2.219 122.372 120.200 -0.078 0.000 2.472 464 E HA -0.126 4.227 4.350 0.004 0.000 0.200 464 E C -0.242 176.426 176.600 0.114 0.000 1.046 464 E CA 0.841 57.250 56.400 0.015 0.000 0.871 464 E CB 0.237 29.908 29.700 -0.048 0.000 0.806 464 E HN 0.462 nan 8.360 nan 0.000 0.533 465 D N 1.022 121.576 120.400 0.256 0.000 2.431 465 D HA 0.051 4.693 4.640 0.004 0.000 0.213 465 D C -0.528 175.823 176.300 0.085 0.000 1.130 465 D CA -0.024 54.060 54.000 0.141 0.000 0.834 465 D CB 0.405 41.276 40.800 0.120 0.000 0.985 465 D HN 0.276 nan 8.370 nan 0.000 0.504 466 E N 2.743 123.010 120.200 0.112 0.000 2.257 466 E HA 0.116 4.468 4.350 0.004 0.000 0.278 466 E C -2.295 174.345 176.600 0.066 0.000 1.049 466 E CA -1.961 54.489 56.400 0.083 0.000 0.876 466 E CB 1.153 30.929 29.700 0.126 0.000 1.035 466 E HN -0.056 nan 8.360 nan 0.000 0.419 467 P HA -0.108 nan 4.420 nan 0.000 0.267 467 P C 0.826 178.166 177.300 0.066 0.000 1.200 467 P CA 0.030 63.154 63.100 0.039 0.000 0.772 467 P CB 1.125 32.834 31.700 0.015 0.000 0.855 468 V N 2.761 122.698 119.914 0.038 0.000 2.255 468 V HA -0.275 3.847 4.120 0.004 0.000 0.247 468 V C 1.810 177.927 176.094 0.039 0.000 1.051 468 V CA 2.544 64.862 62.300 0.030 0.000 1.018 468 V CB -1.266 30.561 31.823 0.007 0.000 0.641 468 V HN 0.529 nan 8.190 nan 0.000 0.445 469 D N -1.105 119.314 120.400 0.032 0.000 2.191 469 D HA -0.250 4.393 4.640 0.004 0.000 0.195 469 D C 2.019 178.365 176.300 0.076 0.000 1.003 469 D CA 1.765 55.783 54.000 0.030 0.000 0.867 469 D CB -0.522 40.291 40.800 0.020 0.000 0.926 469 D HN 0.602 nan 8.370 nan 0.000 0.450 470 H N -0.081 118.985 119.070 -0.006 0.000 2.462 470 H HA 0.016 4.574 4.556 0.004 0.000 0.292 470 H C 1.740 177.075 175.328 0.012 0.000 1.049 470 H CA 0.625 56.675 56.048 0.004 0.000 1.334 470 H CB 0.460 30.223 29.762 0.002 0.000 1.404 470 H HN 0.019 nan 8.280 nan 0.000 0.544 471 V N 0.788 120.704 119.914 0.002 0.000 2.488 471 V HA -0.147 3.976 4.120 0.004 0.000 0.246 471 V C 2.922 178.990 176.094 -0.042 0.000 1.046 471 V CA 1.122 63.397 62.300 -0.042 0.000 1.053 471 V CB -0.946 30.874 31.823 -0.004 0.000 0.679 471 V HN 0.470 nan 8.190 nan 0.000 0.458 472 A N 0.849 123.660 122.820 -0.014 0.000 1.869 472 A HA -0.279 4.043 4.320 0.004 0.000 0.218 472 A C 2.165 179.746 177.584 -0.004 0.000 1.203 472 A CA 2.496 54.535 52.037 0.004 0.000 0.638 472 A CB -0.785 18.225 19.000 0.017 0.000 0.831 472 A HN 0.480 nan 8.150 nan 0.000 0.450 473 I N -0.534 120.019 120.570 -0.028 0.000 2.236 473 I HA -0.318 3.855 4.170 0.004 0.000 0.249 473 I C 2.560 178.650 176.117 -0.045 0.000 1.102 473 I CA 2.037 63.312 61.300 -0.041 0.000 1.365 473 I CB -0.207 37.757 38.000 -0.060 0.000 1.051 473 I HN 0.382 nan 8.210 nan 0.000 0.420 474 K N 0.573 120.923 120.400 -0.084 0.000 2.062 474 K HA -0.098 4.224 4.320 0.004 0.000 0.205 474 K C 2.209 178.862 176.600 0.089 0.000 1.051 474 K CA 1.251 57.525 56.287 -0.020 0.000 0.941 474 K CB 0.014 32.443 32.500 -0.119 0.000 0.719 474 K HN 0.238 nan 8.250 nan 0.000 0.440 475 M N 0.418 120.037 119.600 0.031 0.000 2.200 475 M HA -0.131 4.352 4.480 0.004 0.000 0.265 475 M C 2.183 178.521 176.300 0.062 0.000 1.066 475 M CA 1.495 56.823 55.300 0.046 0.000 1.127 475 M CB -0.063 32.544 32.600 0.011 0.000 1.379 475 M HN 0.141 nan 8.290 nan 0.000 0.420 476 S N 0.855 116.579 115.700 0.041 0.000 2.338 476 S HA -0.188 4.284 4.470 0.004 0.000 0.218 476 S C 1.801 176.406 174.600 0.009 0.000 1.032 476 S CA 1.384 59.598 58.200 0.023 0.000 0.999 476 S CB -0.730 62.481 63.200 0.019 0.000 0.905 476 S HN 0.427 nan 8.310 nan 0.000 0.439 477 K N 0.302 120.704 120.400 0.003 0.000 2.293 477 K HA -0.166 4.157 4.320 0.004 0.000 0.204 477 K C 0.926 177.399 176.600 -0.212 0.000 1.045 477 K CA 1.398 57.633 56.287 -0.086 0.000 0.933 477 K CB -0.219 32.235 32.500 -0.077 0.000 0.736 477 K HN 0.558 nan 8.250 nan 0.000 0.463 478 Y N -0.331 119.944 120.300 -0.043 0.000 2.500 478 Y HA 0.228 4.780 4.550 0.004 0.000 0.246 478 Y C -0.380 175.490 175.900 -0.050 0.000 1.146 478 Y CA -0.388 57.686 58.100 -0.043 0.000 1.230 478 Y CB 0.421 38.857 38.460 -0.041 0.000 1.214 478 Y HN 0.076 nan 8.280 nan 0.000 0.526 479 N N 1.608 120.345 118.700 0.062 0.000 2.642 479 N HA -0.198 4.545 4.740 0.004 0.000 0.269 479 N C -1.275 174.240 175.510 0.008 0.000 1.073 479 N CA 0.783 53.839 53.050 0.009 0.000 0.748 479 N CB -1.098 37.366 38.487 -0.038 0.000 0.894 479 N HN 0.469 nan 8.380 nan 0.000 0.548 480 I N -3.808 116.785 120.570 0.038 0.000 2.994 480 I HA 0.543 4.715 4.170 0.004 0.000 0.306 480 I C 0.587 176.739 176.117 0.058 0.000 1.195 480 I CA -0.920 60.409 61.300 0.049 0.000 1.001 480 I CB 2.279 40.310 38.000 0.052 0.000 1.244 480 I HN -0.023 nan 8.210 nan 0.000 0.437 481 S N 0.815 116.587 115.700 0.120 0.000 2.559 481 S HA 0.590 5.063 4.470 0.004 0.000 0.226 481 S C 0.515 175.079 174.600 -0.061 0.000 1.000 481 S CA 0.035 58.290 58.200 0.092 0.000 0.948 481 S CB 0.514 63.814 63.200 0.166 0.000 0.870 481 S HN 1.168 nan 8.310 nan 0.000 0.497 482 G N 1.301 109.958 108.800 -0.239 0.000 2.753 482 G HA2 0.550 4.512 3.960 0.004 0.000 0.297 482 G HA3 0.550 4.512 3.960 0.004 0.000 0.297 482 G C -1.244 173.446 174.900 -0.350 0.000 1.430 482 G CA -0.603 44.115 45.100 -0.637 0.000 1.040 482 G HN 0.700 nan 8.290 nan 0.000 0.530 483 V N -0.178 119.594 119.914 -0.237 0.000 2.588 483 V HA 0.825 4.947 4.120 0.004 0.000 0.304 483 V C -2.657 173.368 176.094 -0.115 0.000 1.042 483 V CA -2.970 59.246 62.300 -0.139 0.000 0.877 483 V CB 2.116 33.880 31.823 -0.098 0.000 0.996 483 V HN 0.531 nan 8.190 nan 0.000 0.425 484 P HA 0.227 nan 4.420 nan 0.000 0.268 484 P C -0.384 176.882 177.300 -0.057 0.000 1.205 484 P CA 0.058 63.123 63.100 -0.059 0.000 0.771 484 P CB 0.909 32.586 31.700 -0.039 0.000 0.858 485 V N 4.249 124.128 119.914 -0.058 0.000 2.407 485 V HA 0.314 4.437 4.120 0.004 0.000 0.278 485 V C 0.612 176.657 176.094 -0.082 0.000 1.037 485 V CA -0.521 61.739 62.300 -0.065 0.000 0.900 485 V CB 1.330 33.117 31.823 -0.061 0.000 0.983 485 V HN 0.388 nan 8.190 nan 0.000 0.459 486 V N 1.262 121.108 119.914 -0.112 0.000 2.715 486 V HA 0.741 4.864 4.120 0.004 0.000 0.310 486 V C -0.277 175.684 176.094 -0.222 0.000 1.054 486 V CA -0.891 61.341 62.300 -0.113 0.000 0.928 486 V CB 1.824 33.611 31.823 -0.059 0.000 1.007 486 V HN 0.848 nan 8.190 nan 0.000 0.437 487 D N 1.063 121.390 120.400 -0.121 0.000 2.433 487 D HA 0.141 4.783 4.640 0.004 0.000 0.255 487 D C 0.512 176.825 176.300 0.021 0.000 1.226 487 D CA -0.435 53.509 54.000 -0.092 0.000 1.015 487 D CB 0.564 41.377 40.800 0.020 0.000 1.091 487 D HN 0.524 nan 8.370 nan 0.000 0.527 488 D N -1.341 119.147 120.400 0.147 0.000 2.378 488 D HA -0.100 4.543 4.640 0.004 0.000 0.222 488 D C 0.508 176.761 176.300 -0.078 0.000 0.980 488 D CA 0.748 54.789 54.000 0.069 0.000 0.907 488 D CB -0.046 40.762 40.800 0.013 0.000 0.899 488 D HN 0.464 nan 8.370 nan 0.000 0.527 489 Y N -0.263 120.030 120.300 -0.012 0.000 2.485 489 Y HA 0.263 4.815 4.550 0.004 0.000 0.260 489 Y C 0.672 176.557 175.900 -0.025 0.000 1.173 489 Y CA -0.419 57.668 58.100 -0.022 0.000 1.252 489 Y CB 0.408 38.848 38.460 -0.033 0.000 1.123 489 Y HN -0.278 nan 8.280 nan 0.000 0.524 490 R N 0.083 120.644 120.500 0.101 0.000 3.878 490 R HA -0.205 4.138 4.340 0.004 0.000 0.330 490 R C 0.159 176.488 176.300 0.048 0.000 1.186 490 R CA 0.425 56.555 56.100 0.051 0.000 0.885 490 R CB -1.535 28.785 30.300 0.035 0.000 1.377 490 R HN 0.357 nan 8.270 nan 0.000 0.523 491 R N 0.731 121.267 120.500 0.059 0.000 2.490 491 R HA 0.350 4.692 4.340 0.004 0.000 0.278 491 R C -0.035 176.263 176.300 -0.003 0.000 1.069 491 R CA -0.317 55.800 56.100 0.027 0.000 1.080 491 R CB 1.050 31.358 30.300 0.013 0.000 1.030 491 R HN -0.089 nan 8.270 nan 0.000 0.491 492 V N 5.284 125.189 119.914 -0.014 0.000 2.383 492 V HA 0.064 4.187 4.120 0.004 0.000 0.275 492 V C 0.980 177.051 176.094 -0.038 0.000 1.036 492 V CA -0.152 62.130 62.300 -0.030 0.000 0.889 492 V CB 1.372 33.176 31.823 -0.032 0.000 0.985 492 V HN 0.792 nan 8.190 nan 0.000 0.459 493 V N 2.116 122.001 119.914 -0.047 0.000 3.621 493 V HA 0.783 4.905 4.120 0.004 0.000 0.263 493 V C 0.697 176.765 176.094 -0.044 0.000 1.272 493 V CA 1.033 63.305 62.300 -0.047 0.000 1.080 493 V CB 0.107 31.897 31.823 -0.055 0.000 0.816 493 V HN 0.940 nan 8.190 nan 0.000 0.451 494 G N -0.411 108.361 108.800 -0.047 0.000 2.428 494 G HA2 0.606 4.568 3.960 0.004 0.000 0.305 494 G HA3 0.606 4.568 3.960 0.004 0.000 0.305 494 G C -1.975 172.896 174.900 -0.048 0.000 1.260 494 G CA -0.021 45.053 45.100 -0.043 0.000 0.853 494 G HN 0.497 nan 8.290 nan 0.000 0.480 495 I N -0.451 120.090 120.570 -0.048 0.000 2.743 495 I HA 0.580 4.752 4.170 0.004 0.000 0.292 495 I C -1.411 174.668 176.117 -0.063 0.000 1.343 495 I CA -0.833 60.429 61.300 -0.063 0.000 1.038 495 I CB 2.148 40.109 38.000 -0.064 0.000 1.311 495 I HN 0.439 nan 8.210 nan 0.000 0.426 496 V N 5.269 125.134 119.914 -0.082 0.000 2.513 496 V HA 0.654 4.777 4.120 0.004 0.000 0.299 496 V C 0.050 176.075 176.094 -0.115 0.000 1.035 496 V CA -0.343 61.915 62.300 -0.070 0.000 0.889 496 V CB 1.897 33.691 31.823 -0.048 0.000 0.988 496 V HN 0.817 nan 8.190 nan 0.000 0.440 497 T N -0.287 114.218 114.554 -0.082 0.000 2.932 497 T HA 0.347 4.699 4.350 0.004 0.000 0.289 497 T C 1.196 175.884 174.700 -0.020 0.000 1.039 497 T CA 0.055 62.102 62.100 -0.087 0.000 1.024 497 T CB 1.674 70.516 68.868 -0.044 0.000 1.090 497 T HN 0.672 nan 8.240 nan 0.000 0.496 498 S N 0.957 116.658 115.700 0.001 0.000 2.402 498 S HA -0.232 4.241 4.470 0.004 0.000 0.233 498 S C 1.560 176.189 174.600 0.048 0.000 1.030 498 S CA 1.451 59.673 58.200 0.036 0.000 1.003 498 S CB -0.841 62.387 63.200 0.046 0.000 0.813 498 S HN 0.832 nan 8.310 nan 0.000 0.477 499 E N 1.873 122.099 120.200 0.044 0.000 2.208 499 E HA -0.176 4.176 4.350 0.004 0.000 0.202 499 E C 1.639 178.264 176.600 0.042 0.000 1.014 499 E CA 1.804 58.231 56.400 0.045 0.000 0.819 499 E CB -0.254 29.475 29.700 0.049 0.000 0.735 499 E HN 0.687 nan 8.360 nan 0.000 0.469 500 D N -0.252 120.168 120.400 0.033 0.000 2.201 500 D HA -0.028 4.614 4.640 0.004 0.000 0.209 500 D C 1.994 178.318 176.300 0.040 0.000 0.961 500 D CA 0.427 54.445 54.000 0.029 0.000 0.861 500 D CB -0.055 40.753 40.800 0.013 0.000 0.997 500 D HN 0.145 nan 8.370 nan 0.000 0.486 501 I N 1.356 121.952 120.570 0.044 0.000 2.315 501 I HA -0.173 4.000 4.170 0.004 0.000 0.251 501 I C 1.191 177.374 176.117 0.110 0.000 1.125 501 I CA 1.035 62.370 61.300 0.059 0.000 1.392 501 I CB -0.763 37.275 38.000 0.063 0.000 1.065 501 I HN -0.190 nan 8.210 nan 0.000 0.424 502 S N 1.446 117.229 115.700 0.137 0.000 2.849 502 S HA 0.244 4.717 4.470 0.004 0.000 0.244 502 S C 1.198 175.880 174.600 0.137 0.000 1.297 502 S CA -0.137 58.184 58.200 0.202 0.000 1.241 502 S CB -0.254 63.043 63.200 0.162 0.000 0.958 502 S HN 0.359 nan 8.310 nan 0.000 0.489 503 R N -0.072 120.490 120.500 0.104 0.000 2.539 503 R HA 0.296 4.638 4.340 0.004 0.000 0.342 503 R C 0.625 176.959 176.300 0.057 0.000 0.941 503 R CA 0.022 56.166 56.100 0.073 0.000 1.146 503 R CB 0.284 30.613 30.300 0.048 0.000 1.541 503 R HN 0.349 nan 8.270 nan 0.000 0.525 504 L N -0.425 120.830 121.223 0.053 0.000 2.616 504 L HA 0.204 4.546 4.340 0.004 0.000 0.229 504 L C 1.216 178.066 176.870 -0.033 0.000 1.110 504 L CA 0.356 55.194 54.840 -0.004 0.000 0.884 504 L CB -0.053 41.980 42.059 -0.044 0.000 1.115 504 L HN 0.037 nan 8.230 nan 0.000 0.481 505 F N 1.235 121.189 119.950 0.006 0.000 2.512 505 F HA 0.266 4.796 4.527 0.004 0.000 0.296 505 F C 1.684 177.488 175.800 0.006 0.000 1.110 505 F CA 0.656 58.660 58.000 0.006 0.000 1.446 505 F CB 0.042 39.045 39.000 0.006 0.000 1.092 505 F HN 0.149 nan 8.300 nan 0.000 0.554 506 G N 0.000 108.916 108.800 0.193 0.000 5.446 506 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 506 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 506 G CA 0.000 45.170 45.100 0.117 0.000 0.502 506 G HN 0.000 nan 8.290 nan 0.000 0.925