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 3kpb_1_C 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 0.000 174.678 174.700 -0.037 0.000 1.109 388 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 388 T CB 0.000 68.833 68.868 -0.058 0.000 0.612 389 L N 4.957 126.162 121.223 -0.031 0.000 2.371 389 L HA 0.434 4.779 4.340 0.007 0.000 0.272 389 L C 2.093 178.955 176.870 -0.014 0.000 1.124 389 L CA 0.115 54.942 54.840 -0.021 0.000 0.816 389 L CB 0.923 42.974 42.059 -0.013 0.000 1.129 389 L HN 0.734 nan 8.230 nan 0.000 0.448 390 V N 2.992 122.904 119.914 -0.003 0.000 2.324 390 V HA -0.332 3.792 4.120 0.007 0.000 0.250 390 V C 2.267 178.351 176.094 -0.016 0.000 1.060 390 V CA 2.324 64.623 62.300 -0.002 0.000 1.042 390 V CB -0.784 31.042 31.823 0.005 0.000 0.650 390 V HN 1.003 nan 8.190 nan 0.000 0.450 391 K N -0.297 120.089 120.400 -0.023 0.000 2.209 391 K HA -0.217 4.107 4.320 0.007 0.000 0.204 391 K C 1.473 178.059 176.600 -0.023 0.000 1.048 391 K CA 1.961 58.230 56.287 -0.030 0.000 0.940 391 K CB -0.422 32.057 32.500 -0.035 0.000 0.729 391 K HN 0.364 nan 8.250 nan 0.000 0.451 392 D N 1.428 121.815 120.400 -0.021 0.000 2.277 392 D HA -0.047 4.597 4.640 0.007 0.000 0.208 392 D C 1.716 178.002 176.300 -0.024 0.000 0.962 392 D CA 0.886 54.873 54.000 -0.022 0.000 0.865 392 D CB 0.023 40.809 40.800 -0.023 0.000 0.939 392 D HN 0.540 nan 8.370 nan 0.000 0.510 393 I N -2.192 118.363 120.570 -0.025 0.000 3.883 393 I HA 0.123 4.297 4.170 0.007 0.000 0.326 393 I C 0.120 176.226 176.117 -0.019 0.000 1.283 393 I CA -0.240 61.045 61.300 -0.026 0.000 1.161 393 I CB -0.149 37.832 38.000 -0.031 0.000 1.012 393 I HN -0.295 nan 8.210 nan 0.000 0.421 394 L N 1.562 122.774 121.223 -0.019 0.000 2.371 394 L HA 0.375 4.719 4.340 0.007 0.000 0.272 394 L C 1.342 178.202 176.870 -0.016 0.000 1.124 394 L CA 0.638 55.467 54.840 -0.018 0.000 0.816 394 L CB 1.237 43.283 42.059 -0.022 0.000 1.129 394 L HN 0.455 nan 8.230 nan 0.000 0.448 395 S N -0.161 115.531 115.700 -0.014 0.000 2.649 395 S HA 0.366 4.840 4.470 0.007 0.000 0.246 395 S C 0.372 174.965 174.600 -0.010 0.000 1.057 395 S CA -0.428 57.765 58.200 -0.011 0.000 1.051 395 S CB 0.610 63.805 63.200 -0.008 0.000 1.018 395 S HN 0.393 nan 8.310 nan 0.000 0.569 396 K N 2.875 123.267 120.400 -0.013 0.000 2.422 396 K HA 0.648 4.972 4.320 0.007 0.000 0.251 396 K C -3.023 173.563 176.600 -0.022 0.000 0.933 396 K CA -1.908 54.370 56.287 -0.015 0.000 0.798 396 K CB 1.472 33.963 32.500 -0.015 0.000 1.238 396 K HN 0.040 nan 8.250 nan 0.000 0.428 397 P HA 0.142 nan 4.420 nan 0.000 0.269 397 P C -2.474 174.799 177.300 -0.046 0.000 1.209 397 P CA -0.919 62.162 63.100 -0.032 0.000 0.776 397 P CB -0.263 31.419 31.700 -0.030 0.000 0.876 398 P HA 0.291 nan 4.420 nan 0.000 0.275 398 P C -0.258 176.989 177.300 -0.088 0.000 1.228 398 P CA -0.168 62.898 63.100 -0.058 0.000 0.786 398 P CB 0.740 32.415 31.700 -0.043 0.000 0.927 399 I N 2.143 122.640 120.570 -0.122 0.000 2.352 399 I HA 0.253 4.427 4.170 0.007 0.000 0.290 399 I C 1.149 177.196 176.117 -0.117 0.000 1.036 399 I CA 0.261 61.453 61.300 -0.180 0.000 1.336 399 I CB 0.886 38.688 38.000 -0.331 0.000 1.407 399 I HN 0.439 nan 8.210 nan 0.000 0.497 400 T N 2.791 117.276 114.554 -0.115 0.000 2.864 400 T HA 0.938 5.292 4.350 0.007 0.000 0.289 400 T C -0.686 173.932 174.700 -0.136 0.000 1.082 400 T CA -0.894 61.146 62.100 -0.100 0.000 1.009 400 T CB 2.177 70.990 68.868 -0.092 0.000 1.234 400 T HN 0.667 nan 8.240 nan 0.000 0.526 401 A N 0.405 123.143 122.820 -0.138 0.000 2.594 401 A HA 0.745 5.069 4.320 0.007 0.000 0.291 401 A C -0.961 176.516 177.584 -0.179 0.000 1.105 401 A CA -0.929 51.001 52.037 -0.179 0.000 0.694 401 A CB 0.934 19.894 19.000 -0.067 0.000 1.291 401 A HN 0.936 nan 8.150 nan 0.000 0.410 402 H N 0.568 119.640 119.070 0.003 0.000 2.508 402 H HA 0.353 4.913 4.556 0.006 0.000 0.358 402 H C 1.510 176.841 175.328 0.005 0.000 1.212 402 H CA 0.314 56.363 56.048 0.002 0.000 1.356 402 H CB 1.459 31.218 29.762 -0.004 0.000 1.525 402 H HN 0.744 nan 8.280 nan 0.000 0.578 403 S N 0.033 115.823 115.700 0.149 0.000 2.527 403 S HA -0.104 4.370 4.470 0.007 0.000 0.222 403 S C 0.978 175.612 174.600 0.057 0.000 0.985 403 S CA 0.372 58.618 58.200 0.077 0.000 0.921 403 S CB -0.300 62.935 63.200 0.058 0.000 0.772 403 S HN 0.710 nan 8.310 nan 0.000 0.529 404 N N 2.155 120.894 118.700 0.066 0.000 2.515 404 N HA 0.043 4.787 4.740 0.007 0.000 0.185 404 N C 0.978 176.511 175.510 0.037 0.000 1.109 404 N CA 0.331 53.405 53.050 0.040 0.000 0.903 404 N CB -0.488 38.016 38.487 0.029 0.000 0.969 404 N HN 0.701 nan 8.380 nan 0.000 0.450 405 I N -0.454 120.144 120.570 0.045 0.000 2.764 405 I HA 0.243 4.418 4.170 0.007 0.000 0.294 405 I C 0.720 176.850 176.117 0.021 0.000 1.045 405 I CA -1.022 60.298 61.300 0.033 0.000 1.340 405 I CB 1.189 39.210 38.000 0.036 0.000 1.436 405 I HN -0.096 nan 8.210 nan 0.000 0.567 406 S N 4.465 120.173 115.700 0.014 0.000 2.600 406 S HA 0.238 4.713 4.470 0.007 0.000 0.265 406 S C 1.180 175.782 174.600 0.004 0.000 1.325 406 S CA -0.737 57.467 58.200 0.006 0.000 1.002 406 S CB 1.053 64.255 63.200 0.003 0.000 0.921 406 S HN 0.622 nan 8.310 nan 0.000 0.554 407 I N 0.843 121.411 120.570 -0.003 0.000 2.226 407 I HA -0.178 3.996 4.170 0.007 0.000 0.245 407 I C 2.410 178.522 176.117 -0.008 0.000 1.100 407 I CA 1.694 62.989 61.300 -0.009 0.000 1.374 407 I CB -1.491 36.498 38.000 -0.019 0.000 1.057 407 I HN 0.811 nan 8.210 nan 0.000 0.413 408 M N 0.481 120.077 119.600 -0.008 0.000 2.117 408 M HA -0.248 4.236 4.480 0.007 0.000 0.262 408 M C 2.191 178.490 176.300 -0.002 0.000 1.065 408 M CA 1.823 57.119 55.300 -0.007 0.000 1.114 408 M CB -0.071 32.525 32.600 -0.007 0.000 1.361 408 M HN 0.057 nan 8.290 nan 0.000 0.408 409 E N 0.561 120.763 120.200 0.003 0.000 2.077 409 E HA -0.145 4.209 4.350 0.007 0.000 0.193 409 E C 1.755 178.362 176.600 0.012 0.000 0.989 409 E CA 1.991 58.395 56.400 0.008 0.000 0.800 409 E CB -0.361 29.346 29.700 0.012 0.000 0.746 409 E HN 0.549 nan 8.360 nan 0.000 0.452 410 A N 0.841 123.668 122.820 0.011 0.000 1.883 410 A HA -0.096 4.228 4.320 0.007 0.000 0.217 410 A C 2.473 180.065 177.584 0.014 0.000 1.186 410 A CA 2.401 54.447 52.037 0.013 0.000 0.624 410 A CB -1.124 17.881 19.000 0.009 0.000 0.822 410 A HN 0.381 nan 8.150 nan 0.000 0.444 411 A N -0.255 122.568 122.820 0.005 0.000 1.908 411 A HA -0.195 4.129 4.320 0.007 0.000 0.218 411 A C 2.105 179.693 177.584 0.006 0.000 1.181 411 A CA 1.922 53.960 52.037 0.002 0.000 0.627 411 A CB -0.464 18.532 19.000 -0.007 0.000 0.818 411 A HN 0.566 nan 8.150 nan 0.000 0.445 412 K N -0.535 119.868 120.400 0.005 0.000 2.097 412 K HA -0.074 4.250 4.320 0.007 0.000 0.206 412 K C 1.762 178.368 176.600 0.010 0.000 1.049 412 K CA 1.520 57.807 56.287 -0.000 0.000 0.933 412 K CB -0.380 32.118 32.500 -0.004 0.000 0.717 412 K HN 0.562 nan 8.250 nan 0.000 0.442 413 I N 1.196 121.791 120.570 0.042 0.000 2.179 413 I HA -0.304 3.870 4.170 0.007 0.000 0.242 413 I C 2.166 178.363 176.117 0.134 0.000 1.088 413 I CA 1.226 62.594 61.300 0.113 0.000 1.357 413 I CB -0.323 37.742 38.000 0.108 0.000 1.051 413 I HN 0.111 nan 8.210 nan 0.000 0.409 414 L N 0.013 121.280 121.223 0.073 0.000 2.012 414 L HA -0.244 4.100 4.340 0.007 0.000 0.210 414 L C 2.572 179.471 176.870 0.048 0.000 1.073 414 L CA 1.438 56.315 54.840 0.061 0.000 0.748 414 L CB -0.566 41.508 42.059 0.025 0.000 0.891 414 L HN 0.202 nan 8.230 nan 0.000 0.431 415 I N -0.054 120.527 120.570 0.018 0.000 2.252 415 I HA -0.253 3.921 4.170 0.007 0.000 0.245 415 I C 2.591 178.688 176.117 -0.033 0.000 1.102 415 I CA 1.341 62.639 61.300 -0.003 0.000 1.385 415 I CB -0.540 37.453 38.000 -0.011 0.000 1.064 415 I HN 0.178 nan 8.210 nan 0.000 0.414 416 K N -0.127 120.225 120.400 -0.079 0.000 2.063 416 K HA -0.201 4.123 4.320 0.007 0.000 0.208 416 K C 1.704 178.125 176.600 -0.298 0.000 1.048 416 K CA 1.576 57.730 56.287 -0.222 0.000 0.928 416 K CB -0.094 32.204 32.500 -0.337 0.000 0.713 416 K HN 0.429 nan 8.250 nan 0.000 0.442 417 H N -0.344 118.728 119.070 0.004 0.000 2.586 417 H HA 0.063 4.623 4.556 0.007 0.000 0.273 417 H C -0.003 175.332 175.328 0.012 0.000 0.997 417 H CA 0.127 56.180 56.048 0.007 0.000 1.177 417 H CB 0.034 29.800 29.762 0.007 0.000 1.471 417 H HN 0.409 nan 8.280 nan 0.000 0.538 418 N N 1.323 120.075 118.700 0.087 0.000 2.725 418 N HA -0.172 4.572 4.740 0.007 0.000 0.251 418 N C -0.521 175.036 175.510 0.078 0.000 1.031 418 N CA 0.295 53.383 53.050 0.063 0.000 0.720 418 N CB -1.204 37.311 38.487 0.047 0.000 0.930 418 N HN 0.484 nan 8.380 nan 0.000 0.543 419 I N -2.773 117.850 120.570 0.088 0.000 2.646 419 I HA 0.440 4.614 4.170 0.007 0.000 0.299 419 I C 0.512 176.652 176.117 0.039 0.000 1.036 419 I CA -0.976 60.374 61.300 0.084 0.000 1.074 419 I CB 1.798 39.855 38.000 0.094 0.000 1.258 419 I HN -0.138 nan 8.210 nan 0.000 0.430 420 N N 1.233 119.934 118.700 0.002 0.000 2.187 420 N HA 0.215 4.959 4.740 0.007 0.000 0.212 420 N C -1.080 174.173 175.510 -0.428 0.000 1.152 420 N CA -0.152 52.790 53.050 -0.179 0.000 0.872 420 N CB 0.144 38.495 38.487 -0.226 0.000 1.025 420 N HN 0.732 nan 8.380 nan 0.000 0.514 421 H N -0.476 118.613 119.070 0.032 0.000 2.744 421 H HA 0.463 5.023 4.556 0.006 0.000 0.339 421 H C -1.450 173.884 175.328 0.011 0.000 1.004 421 H CA -0.660 55.401 56.048 0.023 0.000 1.257 421 H CB 1.728 31.499 29.762 0.016 0.000 1.552 421 H HN -0.060 nan 8.280 nan 0.000 0.522 422 L N 5.515 126.795 121.223 0.095 0.000 2.388 422 L HA 0.496 4.840 4.340 0.007 0.000 0.267 422 L C -2.858 174.037 176.870 0.042 0.000 0.995 422 L CA -2.120 52.749 54.840 0.048 0.000 0.864 422 L CB 1.132 43.206 42.059 0.025 0.000 1.216 422 L HN 0.358 nan 8.230 nan 0.000 0.430 423 P HA 0.155 nan 4.420 nan 0.000 0.268 423 P C -0.823 176.482 177.300 0.009 0.000 1.204 423 P CA 0.068 63.181 63.100 0.021 0.000 0.768 423 P CB 0.411 32.116 31.700 0.008 0.000 0.842 424 I N 4.133 124.717 120.570 0.022 0.000 2.359 424 I HA 0.338 4.512 4.170 0.007 0.000 0.294 424 I C 0.504 176.650 176.117 0.047 0.000 0.987 424 I CA -0.740 60.577 61.300 0.029 0.000 1.225 424 I CB 1.095 39.119 38.000 0.041 0.000 1.366 424 I HN 0.141 nan 8.210 nan 0.000 0.466 425 V N 2.533 122.490 119.914 0.072 0.000 3.001 425 V HA 0.715 4.839 4.120 0.007 0.000 0.314 425 V C -0.420 175.804 176.094 0.216 0.000 1.099 425 V CA -0.900 61.467 62.300 0.112 0.000 0.989 425 V CB 2.094 33.964 31.823 0.078 0.000 1.040 425 V HN 0.743 nan 8.190 nan 0.000 0.434 426 D N 1.655 122.150 120.400 0.158 0.000 2.440 426 D HA 0.146 4.790 4.640 0.007 0.000 0.269 426 D C 1.073 177.410 176.300 0.062 0.000 1.249 426 D CA 0.187 54.252 54.000 0.109 0.000 1.055 426 D CB 0.332 41.190 40.800 0.096 0.000 1.104 426 D HN 0.711 nan 8.370 nan 0.000 0.561 427 E N -0.687 119.438 120.200 -0.125 0.000 2.338 427 E HA -0.220 4.134 4.350 0.007 0.000 0.197 427 E C 0.729 177.139 176.600 -0.317 0.000 1.007 427 E CA 1.109 57.333 56.400 -0.294 0.000 0.849 427 E CB -0.735 28.716 29.700 -0.415 0.000 0.774 427 E HN 0.613 nan 8.360 nan 0.000 0.506 428 H N -0.333 118.758 119.070 0.036 0.000 2.520 428 H HA 0.345 4.905 4.556 0.006 0.000 0.284 428 H C 1.023 176.384 175.328 0.056 0.000 1.037 428 H CA 0.306 56.377 56.048 0.038 0.000 1.168 428 H CB 1.059 30.834 29.762 0.022 0.000 1.497 428 H HN 0.345 nan 8.280 nan 0.000 0.547 429 G N 1.050 109.939 108.800 0.148 0.000 2.143 429 G HA2 -0.303 3.661 3.960 0.007 0.000 0.249 429 G HA3 -0.303 3.661 3.960 0.007 0.000 0.249 429 G C 0.046 175.008 174.900 0.103 0.000 0.981 429 G CA -0.233 44.936 45.100 0.114 0.000 0.665 429 G HN 0.342 nan 8.290 nan 0.000 0.528 430 K N -0.122 120.352 120.400 0.123 0.000 2.205 430 K HA 0.519 4.843 4.320 0.007 0.000 0.279 430 K C 0.320 176.968 176.600 0.080 0.000 1.027 430 K CA -0.952 55.395 56.287 0.100 0.000 0.932 430 K CB 1.819 34.384 32.500 0.108 0.000 1.032 430 K HN 0.139 nan 8.250 nan 0.000 0.466 431 L N 4.231 125.489 121.223 0.059 0.000 2.513 431 L HA -0.069 4.275 4.340 0.007 0.000 0.272 431 L C 0.609 177.507 176.870 0.047 0.000 1.187 431 L CA 0.560 55.428 54.840 0.045 0.000 0.895 431 L CB 0.808 42.885 42.059 0.029 0.000 1.147 431 L HN 0.619 nan 8.230 nan 0.000 0.483 432 V N 1.820 121.762 119.914 0.048 0.000 3.548 432 V HA 0.791 4.915 4.120 0.007 0.000 0.279 432 V C 0.564 176.679 176.094 0.036 0.000 1.446 432 V CA 0.519 62.845 62.300 0.044 0.000 1.023 432 V CB -0.217 31.637 31.823 0.052 0.000 0.820 432 V HN 0.953 nan 8.190 nan 0.000 0.438 433 G N -0.415 108.406 108.800 0.035 0.000 2.441 433 G HA2 0.615 4.580 3.960 0.007 0.000 0.294 433 G HA3 0.615 4.580 3.960 0.007 0.000 0.294 433 G C -2.171 172.750 174.900 0.035 0.000 1.393 433 G CA -0.145 44.975 45.100 0.033 0.000 0.796 433 G HN 0.344 nan 8.290 nan 0.000 0.494 434 I N -0.371 120.223 120.570 0.040 0.000 2.802 434 I HA 0.638 4.812 4.170 0.007 0.000 0.298 434 I C -1.349 174.802 176.117 0.058 0.000 1.176 434 I CA -1.259 60.073 61.300 0.053 0.000 1.025 434 I CB 1.964 40.003 38.000 0.065 0.000 1.243 434 I HN 0.353 nan 8.210 nan 0.000 0.424 435 I N 5.272 125.876 120.570 0.056 0.000 2.509 435 I HA 0.445 4.620 4.170 0.007 0.000 0.293 435 I C 0.140 176.276 176.117 0.031 0.000 1.020 435 I CA -0.239 61.088 61.300 0.046 0.000 1.088 435 I CB 1.853 39.870 38.000 0.029 0.000 1.267 435 I HN 0.650 nan 8.210 nan 0.000 0.430 436 T N 0.466 115.037 114.554 0.029 0.000 2.883 436 T HA 0.322 4.676 4.350 0.007 0.000 0.284 436 T C 1.143 175.856 174.700 0.021 0.000 1.041 436 T CA -0.027 62.054 62.100 -0.032 0.000 1.007 436 T CB 1.515 70.344 68.868 -0.065 0.000 1.220 436 T HN 0.547 nan 8.240 nan 0.000 0.552 437 S N -0.526 115.180 115.700 0.010 0.000 2.419 437 S HA -0.145 4.330 4.470 0.007 0.000 0.233 437 S C 1.659 176.308 174.600 0.082 0.000 1.016 437 S CA 0.504 58.725 58.200 0.035 0.000 0.974 437 S CB -1.083 62.135 63.200 0.029 0.000 0.786 437 S HN 0.757 nan 8.310 nan 0.000 0.492 438 W N 2.892 124.166 121.300 -0.043 0.000 2.335 438 W HA -0.179 4.483 4.660 0.004 0.000 0.311 438 W C 0.992 177.501 176.519 -0.016 0.000 1.213 438 W CA 1.845 59.175 57.345 -0.024 0.000 1.274 438 W CB -0.326 29.123 29.460 -0.019 0.000 1.148 438 W HN 0.358 nan 8.180 nan 0.000 0.498 439 D N 0.426 120.863 120.400 0.062 0.000 2.178 439 D HA -0.180 4.464 4.640 0.007 0.000 0.202 439 D C 2.114 178.358 176.300 -0.095 0.000 0.974 439 D CA 1.220 55.201 54.000 -0.032 0.000 0.841 439 D CB -0.270 40.557 40.800 0.047 0.000 0.953 439 D HN 0.147 nan 8.370 nan 0.000 0.478 440 I N 1.688 122.216 120.570 -0.071 0.000 2.179 440 I HA -0.213 3.961 4.170 0.007 0.000 0.242 440 I C 2.627 178.664 176.117 -0.134 0.000 1.088 440 I CA 0.669 61.923 61.300 -0.077 0.000 1.357 440 I CB -1.362 36.611 38.000 -0.045 0.000 1.051 440 I HN -0.118 nan 8.210 nan 0.000 0.409 441 A N 0.696 123.395 122.820 -0.203 0.000 1.883 441 A HA -0.269 4.055 4.320 0.007 0.000 0.217 441 A C 2.469 179.854 177.584 -0.332 0.000 1.186 441 A CA 2.100 53.967 52.037 -0.283 0.000 0.624 441 A CB -0.635 18.124 19.000 -0.401 0.000 0.822 441 A HN 0.383 nan 8.150 nan 0.000 0.444 442 K N -0.518 119.626 120.400 -0.426 0.000 2.057 442 K HA -0.067 4.257 4.320 0.007 0.000 0.207 442 K C 2.168 178.660 176.600 -0.180 0.000 1.049 442 K CA 1.158 57.240 56.287 -0.341 0.000 0.931 442 K CB -0.314 31.984 32.500 -0.338 0.000 0.714 442 K HN 0.393 nan 8.250 nan 0.000 0.440 443 A N 0.947 123.683 122.820 -0.139 0.000 1.902 443 A HA -0.160 4.164 4.320 0.007 0.000 0.217 443 A C 2.021 179.557 177.584 -0.080 0.000 1.181 443 A CA 1.293 53.279 52.037 -0.085 0.000 0.623 443 A CB -0.599 18.365 19.000 -0.061 0.000 0.818 443 A HN 0.347 nan 8.150 nan 0.000 0.443 444 L N -0.313 120.853 121.223 -0.094 0.000 2.046 444 L HA -0.048 4.296 4.340 0.007 0.000 0.208 444 L C 2.737 179.560 176.870 -0.078 0.000 1.077 444 L CA 2.071 56.864 54.840 -0.078 0.000 0.747 444 L CB -0.731 41.280 42.059 -0.080 0.000 0.896 444 L HN 0.352 nan 8.230 nan 0.000 0.432 445 A N -1.334 121.423 122.820 -0.105 0.000 1.933 445 A HA -0.219 4.105 4.320 0.007 0.000 0.218 445 A C 1.993 179.536 177.584 -0.068 0.000 1.175 445 A CA 1.761 53.742 52.037 -0.093 0.000 0.628 445 A CB -0.421 18.502 19.000 -0.128 0.000 0.814 445 A HN 0.669 nan 8.150 nan 0.000 0.444 446 Q N -0.628 119.132 119.800 -0.067 0.000 2.188 446 Q HA 0.098 4.442 4.340 0.007 0.000 0.212 446 Q C -0.252 175.727 176.000 -0.036 0.000 0.846 446 Q CA 0.112 55.887 55.803 -0.046 0.000 0.989 446 Q CB -0.217 28.494 28.738 -0.045 0.000 1.114 446 Q HN 0.937 nan 8.270 nan 0.000 0.488 447 N N 1.058 119.735 118.700 -0.038 0.000 2.718 447 N HA -0.212 4.532 4.740 0.007 0.000 0.268 447 N C -1.039 174.457 175.510 -0.024 0.000 0.965 447 N CA 0.382 53.414 53.050 -0.030 0.000 0.817 447 N CB -0.183 38.289 38.487 -0.025 0.000 0.914 447 N HN -0.068 nan 8.380 nan 0.000 0.558 448 K N 1.029 121.412 120.400 -0.027 0.000 2.118 448 K HA 0.233 4.557 4.320 0.007 0.000 0.267 448 K C 0.796 177.385 176.600 -0.018 0.000 0.991 448 K CA -0.487 55.787 56.287 -0.020 0.000 0.916 448 K CB 1.302 33.788 32.500 -0.022 0.000 1.041 448 K HN 0.405 nan 8.250 nan 0.000 0.455 449 K N 0.020 120.413 120.400 -0.012 0.000 2.365 449 K HA 0.034 4.358 4.320 0.007 0.000 0.195 449 K C 0.532 177.129 176.600 -0.005 0.000 1.079 449 K CA 0.376 56.657 56.287 -0.009 0.000 0.979 449 K CB 0.735 33.231 32.500 -0.007 0.000 0.929 449 K HN 0.793 nan 8.250 nan 0.000 0.523 450 T N -2.238 112.315 114.554 -0.001 0.000 2.924 450 T HA 0.299 4.653 4.350 0.007 0.000 0.291 450 T C 1.021 175.725 174.700 0.007 0.000 1.045 450 T CA -0.874 61.229 62.100 0.005 0.000 1.015 450 T CB 1.312 70.186 68.868 0.009 0.000 1.103 450 T HN -0.282 nan 8.240 nan 0.000 0.496 451 I N 0.937 121.515 120.570 0.013 0.000 2.208 451 I HA -0.122 4.053 4.170 0.007 0.000 0.245 451 I C 2.538 178.667 176.117 0.020 0.000 1.097 451 I CA 1.647 62.958 61.300 0.017 0.000 1.363 451 I CB -1.303 36.711 38.000 0.024 0.000 1.051 451 I HN 0.987 nan 8.210 nan 0.000 0.413 452 E N 1.172 121.386 120.200 0.023 0.000 2.130 452 E HA -0.258 4.096 4.350 0.007 0.000 0.196 452 E C 1.966 178.576 176.600 0.017 0.000 0.998 452 E CA 1.755 58.168 56.400 0.022 0.000 0.806 452 E CB -0.042 29.670 29.700 0.021 0.000 0.738 452 E HN 0.532 nan 8.360 nan 0.000 0.459 453 E N -0.873 119.334 120.200 0.012 0.000 2.274 453 E HA -0.102 4.252 4.350 0.007 0.000 0.194 453 E C 1.390 177.994 176.600 0.008 0.000 0.996 453 E CA 0.697 57.101 56.400 0.008 0.000 0.840 453 E CB 0.205 29.906 29.700 0.002 0.000 0.772 453 E HN 0.310 nan 8.360 nan 0.000 0.491 454 I N 0.183 120.759 120.570 0.009 0.000 4.456 454 I HA 0.062 4.236 4.170 0.007 0.000 0.329 454 I C 0.434 176.565 176.117 0.024 0.000 1.313 454 I CA -0.188 61.117 61.300 0.009 0.000 1.205 454 I CB 0.474 38.469 38.000 -0.008 0.000 1.179 454 I HN -0.037 nan 8.210 nan 0.000 0.419 455 M N 0.529 120.145 119.600 0.027 0.000 2.250 455 M HA 0.167 4.651 4.480 0.007 0.000 0.337 455 M C -0.094 176.231 176.300 0.041 0.000 1.161 455 M CA 0.669 55.990 55.300 0.036 0.000 1.088 455 M CB -0.307 32.314 32.600 0.034 0.000 1.639 455 M HN -0.009 nan 8.290 nan 0.000 0.447 456 T N 3.855 118.439 114.554 0.050 0.000 2.752 456 T HA 0.214 4.568 4.350 0.007 0.000 0.295 456 T C 1.107 175.826 174.700 0.032 0.000 0.923 456 T CA -0.269 61.859 62.100 0.046 0.000 1.112 456 T CB 0.455 69.356 68.868 0.055 0.000 0.884 456 T HN 0.678 nan 8.240 nan 0.000 0.525 457 R N 2.293 122.808 120.500 0.026 0.000 2.173 457 R HA 0.079 4.423 4.340 0.007 0.000 0.208 457 R C 0.114 176.420 176.300 0.010 0.000 1.035 457 R CA 0.241 56.353 56.100 0.020 0.000 1.004 457 R CB 0.187 30.499 30.300 0.021 0.000 0.917 457 R HN 0.370 nan 8.270 nan 0.000 0.462 458 N N 1.285 119.987 118.700 0.004 0.000 2.602 458 N HA 0.122 4.866 4.740 0.007 0.000 0.238 458 N C -1.137 174.351 175.510 -0.037 0.000 1.084 458 N CA 0.074 53.116 53.050 -0.014 0.000 0.952 458 N CB 1.393 39.873 38.487 -0.012 0.000 1.244 458 N HN -0.140 nan 8.380 nan 0.000 0.512 459 V N 3.244 123.135 119.914 -0.039 0.000 2.394 459 V HA 0.383 4.507 4.120 0.007 0.000 0.282 459 V C 0.792 176.828 176.094 -0.096 0.000 1.031 459 V CA -0.836 61.432 62.300 -0.052 0.000 0.881 459 V CB 1.195 33.005 31.823 -0.020 0.000 0.982 459 V HN 0.397 nan 8.190 nan 0.000 0.451 460 I N 5.496 125.973 120.570 -0.155 0.000 2.436 460 I HA 0.331 4.505 4.170 0.007 0.000 0.289 460 I C 0.786 176.834 176.117 -0.115 0.000 1.083 460 I CA 0.580 61.748 61.300 -0.219 0.000 1.372 460 I CB 0.850 38.615 38.000 -0.392 0.000 1.408 460 I HN 0.844 nan 8.210 nan 0.000 0.516 461 T N 2.912 117.421 114.554 -0.075 0.000 2.907 461 T HA 0.888 5.243 4.350 0.007 0.000 0.290 461 T C -0.553 174.145 174.700 -0.004 0.000 1.066 461 T CA -0.975 61.106 62.100 -0.033 0.000 1.012 461 T CB 2.044 70.903 68.868 -0.015 0.000 1.184 461 T HN 0.575 nan 8.240 nan 0.000 0.522 462 A N 0.828 123.654 122.820 0.009 0.000 2.374 462 A HA 0.654 4.978 4.320 0.007 0.000 0.317 462 A C -0.518 177.099 177.584 0.056 0.000 1.094 462 A CA -0.817 51.246 52.037 0.043 0.000 0.765 462 A CB 0.894 19.916 19.000 0.036 0.000 1.268 462 A HN 1.019 nan 8.150 nan 0.000 0.438 463 H N 1.137 120.205 119.070 -0.003 0.000 2.511 463 H HA 0.123 4.683 4.556 0.006 0.000 0.346 463 H C 1.137 176.458 175.328 -0.012 0.000 1.128 463 H CA 0.679 56.718 56.048 -0.014 0.000 1.342 463 H CB 1.325 31.076 29.762 -0.020 0.000 1.470 463 H HN 0.938 nan 8.280 nan 0.000 0.546 464 E N 2.272 122.188 120.200 -0.473 0.000 2.267 464 E HA -0.184 4.171 4.350 0.007 0.000 0.197 464 E C 0.049 176.628 176.600 -0.035 0.000 0.998 464 E CA 1.354 57.620 56.400 -0.222 0.000 0.830 464 E CB 0.163 29.707 29.700 -0.260 0.000 0.751 464 E HN 0.503 nan 8.360 nan 0.000 0.491 465 D N 0.931 121.435 120.400 0.172 0.000 2.339 465 D HA 0.072 4.716 4.640 0.007 0.000 0.217 465 D C -0.145 176.222 176.300 0.111 0.000 1.050 465 D CA 0.178 54.284 54.000 0.177 0.000 0.856 465 D CB 0.097 41.034 40.800 0.228 0.000 0.922 465 D HN 0.281 nan 8.370 nan 0.000 0.518 466 E N 1.382 121.656 120.200 0.123 0.000 2.373 466 E HA 0.129 4.483 4.350 0.007 0.000 0.267 466 E C -2.323 174.262 176.600 -0.024 0.000 1.032 466 E CA -1.730 54.702 56.400 0.053 0.000 0.889 466 E CB 0.856 30.617 29.700 0.102 0.000 0.984 466 E HN -0.050 nan 8.360 nan 0.000 0.425 467 P HA -0.094 nan 4.420 nan 0.000 0.268 467 P C 0.550 177.823 177.300 -0.045 0.000 1.205 467 P CA 0.107 63.096 63.100 -0.185 0.000 0.771 467 P CB 0.752 32.157 31.700 -0.492 0.000 0.858 468 V N 2.524 122.459 119.914 0.035 0.000 2.626 468 V HA -0.230 3.894 4.120 0.007 0.000 0.252 468 V C 0.951 177.201 176.094 0.260 0.000 1.067 468 V CA 2.249 64.629 62.300 0.133 0.000 1.081 468 V CB -1.067 30.824 31.823 0.114 0.000 0.686 468 V HN 0.525 nan 8.190 nan 0.000 0.468 469 D N -1.481 119.100 120.400 0.301 0.000 2.144 469 D HA -0.208 4.437 4.640 0.007 0.000 0.199 469 D C 1.893 178.316 176.300 0.205 0.000 0.984 469 D CA 1.725 55.894 54.000 0.280 0.000 0.834 469 D CB -0.569 40.398 40.800 0.279 0.000 0.955 469 D HN 0.662 nan 8.370 nan 0.000 0.465 470 H N -0.004 119.099 119.070 0.056 0.000 2.387 470 H HA -0.054 4.506 4.556 0.007 0.000 0.299 470 H C 1.984 177.327 175.328 0.025 0.000 1.099 470 H CA 0.799 56.865 56.048 0.029 0.000 1.315 470 H CB 0.216 30.000 29.762 0.037 0.000 1.380 470 H HN 0.038 nan 8.280 nan 0.000 0.513 471 V N 0.997 121.008 119.914 0.162 0.000 2.358 471 V HA -0.237 3.887 4.120 0.007 0.000 0.246 471 V C 2.744 178.866 176.094 0.047 0.000 1.047 471 V CA 1.417 63.774 62.300 0.095 0.000 1.035 471 V CB -0.811 31.064 31.823 0.087 0.000 0.658 471 V HN 0.497 nan 8.190 nan 0.000 0.452 472 A N 0.335 123.161 122.820 0.010 0.000 1.908 472 A HA -0.191 4.133 4.320 0.007 0.000 0.218 472 A C 2.145 179.671 177.584 -0.097 0.000 1.181 472 A CA 1.911 53.881 52.037 -0.111 0.000 0.627 472 A CB -0.501 18.258 19.000 -0.402 0.000 0.818 472 A HN 0.399 nan 8.150 nan 0.000 0.445 473 I N -0.256 120.273 120.570 -0.069 0.000 2.179 473 I HA -0.195 3.980 4.170 0.007 0.000 0.242 473 I C 2.330 178.435 176.117 -0.021 0.000 1.088 473 I CA 1.969 63.232 61.300 -0.063 0.000 1.357 473 I CB -1.261 36.698 38.000 -0.068 0.000 1.051 473 I HN 0.365 nan 8.210 nan 0.000 0.409 474 K N 0.696 121.117 120.400 0.036 0.000 2.103 474 K HA -0.154 4.170 4.320 0.007 0.000 0.207 474 K C 2.178 178.882 176.600 0.174 0.000 1.048 474 K CA 1.523 57.889 56.287 0.131 0.000 0.930 474 K CB -0.069 32.515 32.500 0.139 0.000 0.716 474 K HN 0.198 nan 8.250 nan 0.000 0.444 475 M N -0.717 118.930 119.600 0.079 0.000 2.200 475 M HA -0.097 4.388 4.480 0.007 0.000 0.265 475 M C 2.191 178.515 176.300 0.040 0.000 1.066 475 M CA 1.300 56.638 55.300 0.063 0.000 1.127 475 M CB 0.009 32.617 32.600 0.014 0.000 1.379 475 M HN 0.017 nan 8.290 nan 0.000 0.420 476 S N 0.416 116.110 115.700 -0.009 0.000 2.383 476 S HA -0.130 4.345 4.470 0.007 0.000 0.227 476 S C 1.852 176.418 174.600 -0.057 0.000 1.026 476 S CA 1.208 59.385 58.200 -0.038 0.000 0.981 476 S CB -0.232 62.928 63.200 -0.067 0.000 0.818 476 S HN 0.375 nan 8.310 nan 0.000 0.472 477 K N 0.098 120.446 120.400 -0.087 0.000 2.032 477 K HA -0.129 4.195 4.320 0.007 0.000 0.209 477 K C 1.008 177.438 176.600 -0.283 0.000 1.048 477 K CA 1.493 57.643 56.287 -0.229 0.000 0.927 477 K CB -0.186 32.103 32.500 -0.351 0.000 0.712 477 K HN 0.402 nan 8.250 nan 0.000 0.441 478 Y N 0.357 120.637 120.300 -0.034 0.000 2.457 478 Y HA 0.134 4.687 4.550 0.006 0.000 0.263 478 Y C 0.169 176.049 175.900 -0.034 0.000 1.164 478 Y CA -0.116 57.966 58.100 -0.030 0.000 1.274 478 Y CB 0.061 38.508 38.460 -0.022 0.000 1.097 478 Y HN 0.223 nan 8.280 nan 0.000 0.523 479 N N 1.561 120.302 118.700 0.068 0.000 2.705 479 N HA -0.214 4.530 4.740 0.007 0.000 0.255 479 N C -0.782 174.751 175.510 0.039 0.000 1.008 479 N CA 0.861 53.927 53.050 0.027 0.000 0.742 479 N CB -1.331 37.151 38.487 -0.008 0.000 0.906 479 N HN 0.620 nan 8.380 nan 0.000 0.541 480 I N -3.734 116.873 120.570 0.062 0.000 2.957 480 I HA 0.629 4.803 4.170 0.007 0.000 0.310 480 I C 0.891 177.035 176.117 0.044 0.000 1.063 480 I CA -0.481 60.853 61.300 0.058 0.000 1.033 480 I CB 2.138 40.170 38.000 0.053 0.000 1.230 480 I HN 0.090 nan 8.210 nan 0.000 0.447 481 S N 0.392 116.137 115.700 0.074 0.000 2.701 481 S HA 0.572 5.046 4.470 0.007 0.000 0.242 481 S C 0.350 174.835 174.600 -0.193 0.000 1.025 481 S CA -0.031 58.198 58.200 0.048 0.000 1.016 481 S CB 0.360 63.660 63.200 0.168 0.000 0.977 481 S HN 1.212 nan 8.310 nan 0.000 0.546 482 G N 0.574 109.100 108.800 -0.455 0.000 2.760 482 G HA2 0.546 4.511 3.960 0.007 0.000 0.296 482 G HA3 0.546 4.511 3.960 0.007 0.000 0.296 482 G C -1.815 172.859 174.900 -0.377 0.000 1.427 482 G CA -0.516 44.073 45.100 -0.852 0.000 1.109 482 G HN 0.261 nan 8.290 nan 0.000 0.553 483 V N 3.439 123.219 119.914 -0.223 0.000 2.447 483 V HA 0.420 4.544 4.120 0.007 0.000 0.292 483 V C -2.273 173.774 176.094 -0.079 0.000 1.021 483 V CA -1.613 60.621 62.300 -0.111 0.000 0.850 483 V CB 2.367 34.151 31.823 -0.064 0.000 1.005 483 V HN 0.599 nan 8.190 nan 0.000 0.426 484 P HA 0.141 nan 4.420 nan 0.000 0.268 484 P C -0.590 176.690 177.300 -0.034 0.000 1.205 484 P CA 0.100 63.179 63.100 -0.036 0.000 0.771 484 P CB 0.652 32.341 31.700 -0.019 0.000 0.858 485 V N 4.261 124.152 119.914 -0.037 0.000 2.394 485 V HA 0.378 4.502 4.120 0.007 0.000 0.282 485 V C 0.549 176.606 176.094 -0.063 0.000 1.031 485 V CA -0.478 61.792 62.300 -0.049 0.000 0.881 485 V CB 1.414 33.205 31.823 -0.054 0.000 0.982 485 V HN 0.390 nan 8.190 nan 0.000 0.451 486 V N 1.238 121.101 119.914 -0.085 0.000 2.919 486 V HA 0.815 4.939 4.120 0.007 0.000 0.316 486 V C -0.353 175.605 176.094 -0.227 0.000 1.077 486 V CA -0.844 61.401 62.300 -0.091 0.000 0.977 486 V CB 1.978 33.784 31.823 -0.028 0.000 1.039 486 V HN 0.824 nan 8.190 nan 0.000 0.441 487 D N 0.474 120.774 120.400 -0.167 0.000 2.507 487 D HA 0.225 4.869 4.640 0.007 0.000 0.280 487 D C 0.565 176.802 176.300 -0.104 0.000 1.219 487 D CA -0.333 53.531 54.000 -0.227 0.000 1.085 487 D CB 0.240 40.997 40.800 -0.071 0.000 1.134 487 D HN 0.457 nan 8.370 nan 0.000 0.583 488 D N -1.648 118.699 120.400 -0.089 0.000 2.263 488 D HA -0.146 4.498 4.640 0.007 0.000 0.208 488 D C 0.244 176.147 176.300 -0.661 0.000 0.971 488 D CA 1.167 54.959 54.000 -0.346 0.000 0.867 488 D CB -0.171 40.238 40.800 -0.652 0.000 0.929 488 D HN 0.411 nan 8.370 nan 0.000 0.492 489 Y N -0.679 119.654 120.300 0.055 0.000 2.734 489 Y HA 0.355 4.909 4.550 0.006 0.000 0.278 489 Y C 0.944 176.860 175.900 0.027 0.000 1.108 489 Y CA -0.551 57.569 58.100 0.032 0.000 1.211 489 Y CB 0.216 38.687 38.460 0.018 0.000 1.182 489 Y HN -0.250 nan 8.280 nan 0.000 0.547 490 R N -0.056 120.495 120.500 0.085 0.000 3.954 490 R HA -0.208 4.136 4.340 0.007 0.000 0.422 490 R C -0.412 175.927 176.300 0.066 0.000 1.091 490 R CA 0.356 56.496 56.100 0.066 0.000 1.168 490 R CB -0.816 29.528 30.300 0.073 0.000 1.752 490 R HN 0.324 nan 8.270 nan 0.000 0.547 491 R N 0.074 120.620 120.500 0.077 0.000 2.491 491 R HA 0.214 4.558 4.340 0.007 0.000 0.283 491 R C 0.040 176.353 176.300 0.022 0.000 1.072 491 R CA -0.078 56.059 56.100 0.061 0.000 1.048 491 R CB 0.855 31.198 30.300 0.072 0.000 0.983 491 R HN -0.057 nan 8.270 nan 0.000 0.450 492 V N 4.961 124.886 119.914 0.018 0.000 2.439 492 V HA 0.005 4.129 4.120 0.007 0.000 0.271 492 V C 1.152 177.238 176.094 -0.014 0.000 1.040 492 V CA 0.145 62.442 62.300 -0.004 0.000 1.002 492 V CB 0.948 32.769 31.823 -0.003 0.000 1.000 492 V HN 0.791 nan 8.190 nan 0.000 0.477 493 V N 2.081 121.976 119.914 -0.031 0.000 3.605 493 V HA 0.790 4.914 4.120 0.007 0.000 0.284 493 V C 0.688 176.760 176.094 -0.036 0.000 1.386 493 V CA 0.832 63.112 62.300 -0.034 0.000 1.053 493 V CB 0.004 31.799 31.823 -0.046 0.000 0.857 493 V HN 0.969 nan 8.190 nan 0.000 0.436 494 G N -0.430 108.348 108.800 -0.037 0.000 2.340 494 G HA2 0.582 4.546 3.960 0.007 0.000 0.299 494 G HA3 0.582 4.546 3.960 0.007 0.000 0.299 494 G C -2.076 172.804 174.900 -0.034 0.000 1.291 494 G CA -0.091 44.988 45.100 -0.034 0.000 0.841 494 G HN 0.383 nan 8.290 nan 0.000 0.500 495 I N -0.498 120.052 120.570 -0.033 0.000 2.752 495 I HA 0.641 4.816 4.170 0.007 0.000 0.295 495 I C -1.200 174.893 176.117 -0.041 0.000 1.219 495 I CA -0.944 60.332 61.300 -0.041 0.000 1.030 495 I CB 2.328 40.306 38.000 -0.036 0.000 1.259 495 I HN 0.423 nan 8.210 nan 0.000 0.423 496 V N 5.251 125.132 119.914 -0.055 0.000 2.448 496 V HA 0.574 4.698 4.120 0.007 0.000 0.295 496 V C 0.171 176.217 176.094 -0.079 0.000 1.025 496 V CA -0.381 61.895 62.300 -0.039 0.000 0.859 496 V CB 1.724 33.541 31.823 -0.011 0.000 0.988 496 V HN 0.833 nan 8.190 nan 0.000 0.431 497 T N 0.282 114.805 114.554 -0.052 0.000 2.948 497 T HA 0.333 4.687 4.350 0.007 0.000 0.285 497 T C 1.355 176.048 174.700 -0.012 0.000 1.019 497 T CA 0.108 62.167 62.100 -0.069 0.000 1.013 497 T CB 1.609 70.472 68.868 -0.009 0.000 1.117 497 T HN 0.697 nan 8.240 nan 0.000 0.533 498 S N 0.237 115.937 115.700 0.001 0.000 2.399 498 S HA -0.163 4.311 4.470 0.007 0.000 0.231 498 S C 1.600 176.227 174.600 0.046 0.000 1.022 498 S CA 1.208 59.425 58.200 0.027 0.000 0.983 498 S CB -0.786 62.435 63.200 0.034 0.000 0.803 498 S HN 0.789 nan 8.310 nan 0.000 0.480 499 E N 1.864 122.093 120.200 0.048 0.000 2.077 499 E HA -0.096 4.258 4.350 0.007 0.000 0.193 499 E C 1.777 178.408 176.600 0.050 0.000 0.989 499 E CA 1.470 57.899 56.400 0.049 0.000 0.800 499 E CB -0.311 29.418 29.700 0.048 0.000 0.746 499 E HN 0.545 nan 8.360 nan 0.000 0.452 500 D N 0.169 120.597 120.400 0.046 0.000 2.097 500 D HA -0.142 4.502 4.640 0.007 0.000 0.195 500 D C 1.855 178.206 176.300 0.086 0.000 0.989 500 D CA 0.805 54.833 54.000 0.047 0.000 0.827 500 D CB -0.134 40.686 40.800 0.033 0.000 0.966 500 D HN 0.133 nan 8.370 nan 0.000 0.456 501 I N 1.051 121.692 120.570 0.120 0.000 2.286 501 I HA -0.176 3.998 4.170 0.007 0.000 0.248 501 I C 2.321 178.593 176.117 0.259 0.000 1.115 501 I CA 0.872 62.313 61.300 0.235 0.000 1.392 501 I CB -1.002 37.088 38.000 0.150 0.000 1.065 501 I HN -0.107 nan 8.210 nan 0.000 0.418 502 S N 0.373 116.157 115.700 0.140 0.000 2.368 502 S HA -0.151 4.324 4.470 0.007 0.000 0.225 502 S C 2.111 176.774 174.600 0.105 0.000 1.030 502 S CA 1.026 59.296 58.200 0.117 0.000 0.999 502 S CB -0.205 63.036 63.200 0.070 0.000 0.844 502 S HN 0.369 nan 8.310 nan 0.000 0.459 503 R N 0.543 121.087 120.500 0.072 0.000 2.080 503 R HA -0.031 4.313 4.340 0.007 0.000 0.236 503 R C 2.179 178.480 176.300 0.000 0.000 1.137 503 R CA 1.275 57.394 56.100 0.032 0.000 0.943 503 R CB -0.529 29.781 30.300 0.017 0.000 0.846 503 R HN 0.369 nan 8.270 nan 0.000 0.431 504 L N -0.968 120.247 121.223 -0.013 0.000 2.291 504 L HA -0.087 4.258 4.340 0.007 0.000 0.214 504 L C 1.216 177.840 176.870 -0.410 0.000 1.120 504 L CA 0.995 55.706 54.840 -0.215 0.000 0.799 504 L CB 0.015 41.910 42.059 -0.274 0.000 0.925 504 L HN 0.131 nan 8.230 nan 0.000 0.446 505 F N -1.186 118.766 119.950 0.004 0.000 2.706 505 F HA 0.342 4.873 4.527 0.007 0.000 0.313 505 F C 1.205 177.008 175.800 0.004 0.000 1.096 505 F CA -0.361 57.642 58.000 0.005 0.000 1.219 505 F CB 0.420 39.425 39.000 0.007 0.000 1.051 505 F HN -0.111 nan 8.300 nan 0.000 0.568 506 G N 0.000 108.874 108.800 0.123 0.000 5.446 506 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 506 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 506 G CA 0.000 45.146 45.100 0.077 0.000 0.502 506 G HN 0.000 nan 8.290 nan 0.000 0.925