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_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 0.000 174.724 174.700 0.040 0.000 1.109 388 T CA 0.000 62.128 62.100 0.047 0.000 1.349 388 T CB 0.000 68.907 68.868 0.065 0.000 0.612 389 L N 1.435 122.673 121.223 0.024 0.000 2.479 389 L HA 0.476 4.827 4.340 0.018 0.000 0.249 389 L C 1.659 178.535 176.870 0.010 0.000 1.178 389 L CA -0.779 54.071 54.840 0.017 0.000 0.811 389 L CB 0.500 42.567 42.059 0.013 0.000 1.187 389 L HN 0.359 nan 8.230 nan 0.000 0.480 390 V N 0.537 120.456 119.914 0.008 0.000 2.302 390 V HA -0.189 3.942 4.120 0.018 0.000 0.243 390 V C 2.341 178.428 176.094 -0.012 0.000 1.036 390 V CA 1.720 64.018 62.300 -0.004 0.000 1.020 390 V CB -0.619 31.202 31.823 -0.003 0.000 0.657 390 V HN 0.927 nan 8.190 nan 0.000 0.453 391 K N 0.030 120.425 120.400 -0.008 0.000 2.286 391 K HA -0.266 4.065 4.320 0.018 0.000 0.203 391 K C 1.361 177.954 176.600 -0.011 0.000 1.045 391 K CA 2.132 58.411 56.287 -0.014 0.000 0.935 391 K CB -0.430 32.065 32.500 -0.009 0.000 0.737 391 K HN 0.360 nan 8.250 nan 0.000 0.460 392 D N 1.628 122.024 120.400 -0.006 0.000 2.123 392 D HA -0.083 4.568 4.640 0.018 0.000 0.200 392 D C 1.914 178.208 176.300 -0.011 0.000 0.976 392 D CA 1.459 55.457 54.000 -0.005 0.000 0.831 392 D CB -0.037 40.763 40.800 0.001 0.000 0.974 392 D HN 0.598 nan 8.370 nan 0.000 0.469 393 I N -1.959 118.601 120.570 -0.017 0.000 3.793 393 I HA 0.114 4.295 4.170 0.018 0.000 0.315 393 I C -0.231 175.869 176.117 -0.028 0.000 1.275 393 I CA -0.280 61.006 61.300 -0.024 0.000 1.214 393 I CB 0.138 38.116 38.000 -0.036 0.000 1.018 393 I HN -0.252 nan 8.210 nan 0.000 0.439 394 L N 2.386 123.593 121.223 -0.026 0.000 2.462 394 L HA 0.127 4.478 4.340 0.018 0.000 0.272 394 L C 1.396 178.252 176.870 -0.023 0.000 1.166 394 L CA 0.645 55.468 54.840 -0.028 0.000 0.880 394 L CB 0.970 43.011 42.059 -0.030 0.000 1.142 394 L HN 0.465 nan 8.230 nan 0.000 0.473 395 S N 1.846 117.532 115.700 -0.022 0.000 2.559 395 S HA 0.259 4.740 4.470 0.018 0.000 0.226 395 S C 0.214 174.805 174.600 -0.015 0.000 1.030 395 S CA -0.386 57.804 58.200 -0.017 0.000 0.956 395 S CB 0.288 63.479 63.200 -0.015 0.000 0.900 395 S HN 0.628 nan 8.310 nan 0.000 0.510 396 K N 0.353 120.742 120.400 -0.019 0.000 2.555 396 K HA 0.696 5.027 4.320 0.018 0.000 0.279 396 K C -3.516 173.068 176.600 -0.027 0.000 0.986 396 K CA -1.899 54.377 56.287 -0.018 0.000 0.880 396 K CB -0.103 32.388 32.500 -0.014 0.000 1.474 396 K HN -0.158 nan 8.250 nan 0.000 0.433 397 P HA 0.217 nan 4.420 nan 0.000 0.272 397 P C -2.472 174.794 177.300 -0.056 0.000 1.223 397 P CA -0.817 62.259 63.100 -0.039 0.000 0.784 397 P CB -0.235 31.442 31.700 -0.037 0.000 0.923 398 P HA 0.237 nan 4.420 nan 0.000 0.275 398 P C -0.723 176.513 177.300 -0.106 0.000 1.228 398 P CA 0.222 63.279 63.100 -0.072 0.000 0.786 398 P CB 0.671 32.335 31.700 -0.060 0.000 0.927 399 I N 2.067 122.559 120.570 -0.131 0.000 2.382 399 I HA 0.317 4.498 4.170 0.018 0.000 0.286 399 I C 0.723 176.757 176.117 -0.139 0.000 1.002 399 I CA -0.199 60.982 61.300 -0.197 0.000 1.135 399 I CB 1.818 39.608 38.000 -0.350 0.000 1.288 399 I HN 0.411 nan 8.210 nan 0.000 0.448 400 T N 2.576 117.047 114.554 -0.137 0.000 2.864 400 T HA 0.946 5.307 4.350 0.018 0.000 0.289 400 T C -0.633 173.976 174.700 -0.152 0.000 1.082 400 T CA -0.882 61.145 62.100 -0.121 0.000 1.009 400 T CB 2.385 71.181 68.868 -0.120 0.000 1.234 400 T HN 0.634 nan 8.240 nan 0.000 0.526 401 A N 0.308 123.035 122.820 -0.156 0.000 2.556 401 A HA 0.729 5.060 4.320 0.018 0.000 0.294 401 A C -0.944 176.520 177.584 -0.200 0.000 1.091 401 A CA -0.918 51.013 52.037 -0.178 0.000 0.704 401 A CB 0.937 19.900 19.000 -0.061 0.000 1.300 401 A HN 0.933 nan 8.150 nan 0.000 0.406 402 H N 0.677 119.746 119.070 -0.002 0.000 2.508 402 H HA 0.317 4.884 4.556 0.019 0.000 0.358 402 H C 1.541 176.869 175.328 0.000 0.000 1.212 402 H CA 0.487 56.533 56.048 -0.004 0.000 1.356 402 H CB 1.606 31.361 29.762 -0.011 0.000 1.525 402 H HN 0.767 nan 8.280 nan 0.000 0.578 403 S N 0.617 116.404 115.700 0.146 0.000 2.496 403 S HA -0.140 4.341 4.470 0.018 0.000 0.224 403 S C 1.129 175.761 174.600 0.054 0.000 0.996 403 S CA 0.722 58.967 58.200 0.074 0.000 0.927 403 S CB -0.444 62.791 63.200 0.057 0.000 0.774 403 S HN 0.741 nan 8.310 nan 0.000 0.524 404 N N 2.045 120.780 118.700 0.057 0.000 2.515 404 N HA 0.087 4.838 4.740 0.018 0.000 0.185 404 N C 0.770 176.298 175.510 0.031 0.000 1.109 404 N CA 0.313 53.381 53.050 0.030 0.000 0.903 404 N CB -0.737 37.755 38.487 0.008 0.000 0.969 404 N HN 0.786 nan 8.380 nan 0.000 0.450 405 I N -1.435 119.162 120.570 0.044 0.000 2.823 405 I HA 0.267 4.448 4.170 0.018 0.000 0.290 405 I C 0.544 176.672 176.117 0.020 0.000 1.091 405 I CA -1.225 60.095 61.300 0.034 0.000 1.365 405 I CB 0.876 38.901 38.000 0.041 0.000 1.427 405 I HN 0.057 nan 8.210 nan 0.000 0.583 406 S N 4.626 120.334 115.700 0.013 0.000 2.589 406 S HA 0.213 4.694 4.470 0.018 0.000 0.265 406 S C 1.195 175.797 174.600 0.003 0.000 1.342 406 S CA -0.734 57.470 58.200 0.006 0.000 1.005 406 S CB 1.015 64.217 63.200 0.002 0.000 0.909 406 S HN 0.615 nan 8.310 nan 0.000 0.555 407 I N 1.001 121.569 120.570 -0.004 0.000 2.226 407 I HA -0.188 3.993 4.170 0.018 0.000 0.245 407 I C 2.424 178.536 176.117 -0.008 0.000 1.100 407 I CA 1.728 63.023 61.300 -0.009 0.000 1.374 407 I CB -1.594 36.394 38.000 -0.020 0.000 1.057 407 I HN 0.844 nan 8.210 nan 0.000 0.413 408 M N 0.734 120.329 119.600 -0.008 0.000 2.108 408 M HA -0.266 4.225 4.480 0.018 0.000 0.261 408 M C 2.287 178.586 176.300 -0.002 0.000 1.066 408 M CA 1.942 57.237 55.300 -0.007 0.000 1.107 408 M CB -0.174 32.421 32.600 -0.008 0.000 1.356 408 M HN 0.230 nan 8.290 nan 0.000 0.406 409 E N -0.038 120.164 120.200 0.003 0.000 2.077 409 E HA -0.203 4.158 4.350 0.018 0.000 0.193 409 E C 1.833 178.442 176.600 0.014 0.000 0.989 409 E CA 1.438 57.843 56.400 0.009 0.000 0.800 409 E CB -0.137 29.571 29.700 0.014 0.000 0.746 409 E HN 0.642 nan 8.360 nan 0.000 0.452 410 A N 1.144 123.971 122.820 0.012 0.000 1.908 410 A HA -0.142 4.189 4.320 0.018 0.000 0.218 410 A C 2.410 180.003 177.584 0.015 0.000 1.181 410 A CA 1.923 53.969 52.037 0.015 0.000 0.627 410 A CB -0.879 18.128 19.000 0.011 0.000 0.818 410 A HN 0.427 nan 8.150 nan 0.000 0.445 411 A N -0.247 122.576 122.820 0.005 0.000 1.902 411 A HA -0.177 4.154 4.320 0.018 0.000 0.217 411 A C 2.099 179.686 177.584 0.005 0.000 1.181 411 A CA 1.866 53.904 52.037 0.002 0.000 0.623 411 A CB -0.453 18.542 19.000 -0.008 0.000 0.818 411 A HN 0.554 nan 8.150 nan 0.000 0.443 412 K N -0.482 119.920 120.400 0.003 0.000 2.103 412 K HA -0.085 4.246 4.320 0.018 0.000 0.207 412 K C 1.759 178.361 176.600 0.005 0.000 1.048 412 K CA 1.550 57.835 56.287 -0.003 0.000 0.930 412 K CB -0.373 32.123 32.500 -0.006 0.000 0.716 412 K HN 0.564 nan 8.250 nan 0.000 0.444 413 I N 1.098 121.691 120.570 0.038 0.000 2.179 413 I HA -0.295 3.886 4.170 0.018 0.000 0.242 413 I C 2.157 178.357 176.117 0.138 0.000 1.088 413 I CA 1.165 62.530 61.300 0.109 0.000 1.357 413 I CB -0.307 37.760 38.000 0.112 0.000 1.051 413 I HN 0.118 nan 8.210 nan 0.000 0.409 414 L N 0.176 121.443 121.223 0.075 0.000 2.012 414 L HA -0.253 4.098 4.340 0.018 0.000 0.210 414 L C 2.580 179.477 176.870 0.045 0.000 1.073 414 L CA 1.249 56.125 54.840 0.060 0.000 0.748 414 L CB -0.623 41.450 42.059 0.024 0.000 0.891 414 L HN 0.238 nan 8.230 nan 0.000 0.431 415 I N 0.156 120.734 120.570 0.014 0.000 2.202 415 I HA -0.263 3.918 4.170 0.018 0.000 0.242 415 I C 2.555 178.650 176.117 -0.037 0.000 1.091 415 I CA 1.382 62.678 61.300 -0.008 0.000 1.368 415 I CB -1.153 36.837 38.000 -0.016 0.000 1.058 415 I HN 0.302 nan 8.210 nan 0.000 0.410 416 K N 0.474 120.822 120.400 -0.086 0.000 2.032 416 K HA -0.222 4.109 4.320 0.018 0.000 0.209 416 K C 1.876 178.308 176.600 -0.281 0.000 1.048 416 K CA 1.887 58.041 56.287 -0.222 0.000 0.927 416 K CB -0.166 32.120 32.500 -0.357 0.000 0.712 416 K HN 0.410 nan 8.250 nan 0.000 0.441 417 H N -0.803 118.266 119.070 -0.002 0.000 2.539 417 H HA 0.126 4.692 4.556 0.018 0.000 0.269 417 H C -0.065 175.265 175.328 0.004 0.000 0.980 417 H CA 0.308 56.356 56.048 0.000 0.000 1.152 417 H CB 0.290 30.053 29.762 0.001 0.000 1.407 417 H HN 0.331 nan 8.280 nan 0.000 0.564 418 N N 0.910 119.655 118.700 0.075 0.000 2.714 418 N HA -0.163 4.588 4.740 0.018 0.000 0.253 418 N C -0.895 174.654 175.510 0.064 0.000 1.024 418 N CA 0.738 53.819 53.050 0.051 0.000 0.726 418 N CB -1.244 37.264 38.487 0.034 0.000 0.908 418 N HN 0.627 nan 8.380 nan 0.000 0.542 419 I N -4.027 116.587 120.570 0.073 0.000 2.740 419 I HA 0.572 4.753 4.170 0.018 0.000 0.303 419 I C 0.731 176.854 176.117 0.011 0.000 1.044 419 I CA -1.016 60.322 61.300 0.063 0.000 1.064 419 I CB 2.051 40.099 38.000 0.080 0.000 1.249 419 I HN -0.061 nan 8.210 nan 0.000 0.433 420 N N 0.893 119.564 118.700 -0.049 0.000 2.187 420 N HA 0.228 4.979 4.740 0.018 0.000 0.212 420 N C -1.134 174.095 175.510 -0.469 0.000 1.152 420 N CA -0.201 52.711 53.050 -0.230 0.000 0.872 420 N CB 0.139 38.456 38.487 -0.283 0.000 1.025 420 N HN 0.729 nan 8.380 nan 0.000 0.514 421 H N -0.513 118.570 119.070 0.022 0.000 2.744 421 H HA 0.473 5.041 4.556 0.020 0.000 0.339 421 H C -1.477 173.851 175.328 -0.000 0.000 1.004 421 H CA -0.680 55.376 56.048 0.013 0.000 1.257 421 H CB 1.790 31.555 29.762 0.004 0.000 1.552 421 H HN -0.064 nan 8.280 nan 0.000 0.522 422 L N 5.384 126.663 121.223 0.094 0.000 2.442 422 L HA 0.483 4.834 4.340 0.018 0.000 0.261 422 L C -2.855 174.033 176.870 0.030 0.000 1.000 422 L CA -2.114 52.750 54.840 0.040 0.000 0.882 422 L CB 1.102 43.173 42.059 0.021 0.000 1.207 422 L HN 0.366 nan 8.230 nan 0.000 0.443 423 P HA 0.164 nan 4.420 nan 0.000 0.268 423 P C -0.812 176.482 177.300 -0.010 0.000 1.204 423 P CA 0.089 63.191 63.100 0.004 0.000 0.768 423 P CB 0.456 32.149 31.700 -0.012 0.000 0.842 424 I N 3.898 124.470 120.570 0.003 0.000 2.377 424 I HA 0.291 4.472 4.170 0.018 0.000 0.293 424 I C 0.478 176.606 176.117 0.019 0.000 0.987 424 I CA -0.770 60.534 61.300 0.006 0.000 1.185 424 I CB 1.207 39.222 38.000 0.024 0.000 1.341 424 I HN 0.129 nan 8.210 nan 0.000 0.455 425 V N 2.587 122.515 119.914 0.022 0.000 2.960 425 V HA 0.704 4.835 4.120 0.018 0.000 0.315 425 V C -0.358 175.842 176.094 0.176 0.000 1.087 425 V CA -0.906 61.434 62.300 0.067 0.000 0.982 425 V CB 1.951 33.792 31.823 0.030 0.000 1.039 425 V HN 0.744 nan 8.190 nan 0.000 0.437 426 D N 1.688 122.180 120.400 0.154 0.000 2.447 426 D HA 0.119 4.770 4.640 0.018 0.000 0.265 426 D C 1.115 177.489 176.300 0.123 0.000 1.250 426 D CA 0.104 54.189 54.000 0.140 0.000 1.046 426 D CB 0.314 41.178 40.800 0.107 0.000 1.095 426 D HN 0.752 nan 8.370 nan 0.000 0.555 427 E N -0.554 119.596 120.200 -0.083 0.000 2.401 427 E HA -0.242 4.119 4.350 0.018 0.000 0.199 427 E C 0.485 176.884 176.600 -0.334 0.000 1.023 427 E CA 1.105 57.317 56.400 -0.314 0.000 0.859 427 E CB -0.503 28.953 29.700 -0.407 0.000 0.780 427 E HN 0.566 nan 8.360 nan 0.000 0.523 428 H N -0.194 118.899 119.070 0.038 0.000 2.549 428 H HA 0.266 4.833 4.556 0.018 0.000 0.279 428 H C 1.022 176.384 175.328 0.057 0.000 1.018 428 H CA 0.478 56.550 56.048 0.039 0.000 1.175 428 H CB 1.025 30.801 29.762 0.024 0.000 1.485 428 H HN 0.420 nan 8.280 nan 0.000 0.543 429 G N 1.621 110.515 108.800 0.156 0.000 2.159 429 G HA2 -0.238 3.733 3.960 0.018 0.000 0.256 429 G HA3 -0.238 3.733 3.960 0.018 0.000 0.256 429 G C 0.043 174.996 174.900 0.089 0.000 0.977 429 G CA -0.197 44.968 45.100 0.109 0.000 0.652 429 G HN 0.096 nan 8.290 nan 0.000 0.531 430 K N 0.088 120.555 120.400 0.112 0.000 2.156 430 K HA 0.582 4.913 4.320 0.018 0.000 0.271 430 K C 0.328 176.969 176.600 0.068 0.000 0.995 430 K CA -1.300 55.039 56.287 0.087 0.000 0.890 430 K CB 1.882 34.441 32.500 0.098 0.000 1.073 430 K HN 0.282 nan 8.250 nan 0.000 0.454 431 L N 3.608 124.858 121.223 0.045 0.000 2.513 431 L HA -0.068 4.283 4.340 0.018 0.000 0.272 431 L C 0.736 177.627 176.870 0.035 0.000 1.187 431 L CA 0.551 55.409 54.840 0.031 0.000 0.895 431 L CB 0.466 42.534 42.059 0.015 0.000 1.147 431 L HN 0.552 nan 8.230 nan 0.000 0.483 432 V N 1.752 121.688 119.914 0.036 0.000 3.485 432 V HA 0.798 4.929 4.120 0.018 0.000 0.280 432 V C 0.510 176.621 176.094 0.027 0.000 1.495 432 V CA 0.511 62.832 62.300 0.035 0.000 1.018 432 V CB -0.185 31.665 31.823 0.046 0.000 0.818 432 V HN 0.984 nan 8.190 nan 0.000 0.436 433 G N -0.353 108.462 108.800 0.024 0.000 2.430 433 G HA2 0.619 4.590 3.960 0.018 0.000 0.300 433 G HA3 0.619 4.590 3.960 0.018 0.000 0.300 433 G C -2.187 172.727 174.900 0.023 0.000 1.330 433 G CA -0.112 45.001 45.100 0.023 0.000 0.813 433 G HN 0.370 nan 8.290 nan 0.000 0.487 434 I N -0.424 120.165 120.570 0.031 0.000 2.802 434 I HA 0.657 4.838 4.170 0.018 0.000 0.298 434 I C -1.347 174.801 176.117 0.052 0.000 1.176 434 I CA -1.261 60.065 61.300 0.043 0.000 1.025 434 I CB 1.969 40.000 38.000 0.051 0.000 1.243 434 I HN 0.361 nan 8.210 nan 0.000 0.424 435 I N 5.068 125.670 120.570 0.054 0.000 2.545 435 I HA 0.465 4.646 4.170 0.018 0.000 0.292 435 I C 0.080 176.224 176.117 0.045 0.000 1.040 435 I CA -0.237 61.093 61.300 0.049 0.000 1.068 435 I CB 1.952 39.971 38.000 0.030 0.000 1.251 435 I HN 0.665 nan 8.210 nan 0.000 0.424 436 T N 0.255 114.837 114.554 0.048 0.000 2.858 436 T HA 0.311 4.672 4.350 0.018 0.000 0.285 436 T C 1.128 175.850 174.700 0.035 0.000 1.052 436 T CA 0.006 62.106 62.100 -0.000 0.000 1.009 436 T CB 1.484 70.347 68.868 -0.009 0.000 1.241 436 T HN 0.552 nan 8.240 nan 0.000 0.542 437 S N -0.536 115.177 115.700 0.022 0.000 2.419 437 S HA -0.151 4.330 4.470 0.018 0.000 0.235 437 S C 1.639 176.296 174.600 0.095 0.000 1.019 437 S CA 0.577 58.803 58.200 0.043 0.000 0.982 437 S CB -1.079 62.142 63.200 0.036 0.000 0.789 437 S HN 0.751 nan 8.310 nan 0.000 0.490 438 W N 2.815 124.094 121.300 -0.035 0.000 2.338 438 W HA -0.157 4.504 4.660 0.002 0.000 0.304 438 W C 0.951 177.464 176.519 -0.011 0.000 1.212 438 W CA 1.726 59.060 57.345 -0.018 0.000 1.264 438 W CB -0.289 29.164 29.460 -0.012 0.000 1.142 438 W HN 0.367 nan 8.180 nan 0.000 0.512 439 D N 0.449 120.889 120.400 0.068 0.000 2.219 439 D HA -0.178 4.473 4.640 0.018 0.000 0.205 439 D C 2.112 178.358 176.300 -0.090 0.000 0.970 439 D CA 1.138 55.123 54.000 -0.026 0.000 0.851 439 D CB -0.190 40.638 40.800 0.047 0.000 0.943 439 D HN 0.153 nan 8.370 nan 0.000 0.488 440 I N 1.725 122.252 120.570 -0.071 0.000 2.142 440 I HA -0.217 3.964 4.170 0.018 0.000 0.240 440 I C 2.659 178.692 176.117 -0.140 0.000 1.078 440 I CA 0.698 61.950 61.300 -0.079 0.000 1.343 440 I CB -1.367 36.604 38.000 -0.048 0.000 1.046 440 I HN -0.114 nan 8.210 nan 0.000 0.405 441 A N 0.650 123.340 122.820 -0.216 0.000 1.908 441 A HA -0.273 4.058 4.320 0.018 0.000 0.218 441 A C 2.455 179.829 177.584 -0.350 0.000 1.181 441 A CA 2.125 53.977 52.037 -0.309 0.000 0.627 441 A CB -0.640 18.084 19.000 -0.461 0.000 0.818 441 A HN 0.371 nan 8.150 nan 0.000 0.445 442 K N -0.570 119.573 120.400 -0.427 0.000 2.057 442 K HA -0.053 4.278 4.320 0.018 0.000 0.207 442 K C 2.197 178.695 176.600 -0.170 0.000 1.049 442 K CA 1.125 57.218 56.287 -0.322 0.000 0.931 442 K CB -0.314 32.013 32.500 -0.288 0.000 0.714 442 K HN 0.408 nan 8.250 nan 0.000 0.440 443 A N 1.084 123.825 122.820 -0.132 0.000 1.883 443 A HA -0.163 4.168 4.320 0.018 0.000 0.217 443 A C 2.073 179.611 177.584 -0.077 0.000 1.186 443 A CA 1.365 53.354 52.037 -0.080 0.000 0.624 443 A CB -0.692 18.273 19.000 -0.058 0.000 0.822 443 A HN 0.285 nan 8.150 nan 0.000 0.444 444 L N -0.916 120.251 121.223 -0.093 0.000 2.042 444 L HA -0.227 4.124 4.340 0.018 0.000 0.210 444 L C 3.087 179.909 176.870 -0.080 0.000 1.076 444 L CA 1.206 55.997 54.840 -0.080 0.000 0.749 444 L CB -0.575 41.432 42.059 -0.086 0.000 0.893 444 L HN 0.468 nan 8.230 nan 0.000 0.432 445 A N -0.808 121.948 122.820 -0.107 0.000 1.969 445 A HA -0.185 4.146 4.320 0.018 0.000 0.218 445 A C 2.050 179.596 177.584 -0.064 0.000 1.169 445 A CA 1.215 53.197 52.037 -0.093 0.000 0.635 445 A CB -0.256 18.669 19.000 -0.126 0.000 0.810 445 A HN 0.511 nan 8.150 nan 0.000 0.445 446 Q N -1.464 118.299 119.800 -0.062 0.000 2.319 446 Q HA 0.114 4.465 4.340 0.018 0.000 0.202 446 Q C -0.503 175.478 176.000 -0.032 0.000 0.896 446 Q CA -0.019 55.759 55.803 -0.040 0.000 0.942 446 Q CB 0.137 28.853 28.738 -0.036 0.000 1.083 446 Q HN 0.735 nan 8.270 nan 0.000 0.510 447 N N 1.201 119.879 118.700 -0.036 0.000 2.740 447 N HA -0.130 4.621 4.740 0.018 0.000 0.248 447 N C -1.248 174.248 175.510 -0.023 0.000 1.062 447 N CA 0.504 53.538 53.050 -0.028 0.000 0.704 447 N CB -0.156 38.317 38.487 -0.022 0.000 0.968 447 N HN 0.010 nan 8.380 nan 0.000 0.547 448 K N 0.706 121.091 120.400 -0.026 0.000 2.174 448 K HA 0.228 4.559 4.320 0.018 0.000 0.275 448 K C 1.054 177.644 176.600 -0.017 0.000 1.015 448 K CA -0.180 56.096 56.287 -0.019 0.000 0.933 448 K CB 1.050 33.538 32.500 -0.019 0.000 1.025 448 K HN 0.214 nan 8.250 nan 0.000 0.463 449 K N 0.250 120.644 120.400 -0.011 0.000 2.276 449 K HA 0.010 4.341 4.320 0.018 0.000 0.198 449 K C 0.709 177.306 176.600 -0.005 0.000 1.052 449 K CA 0.619 56.901 56.287 -0.009 0.000 0.984 449 K CB 0.461 32.957 32.500 -0.007 0.000 0.836 449 K HN 0.785 nan 8.250 nan 0.000 0.490 450 T N -2.242 112.311 114.554 -0.002 0.000 2.924 450 T HA 0.296 4.657 4.350 0.018 0.000 0.291 450 T C 1.044 175.748 174.700 0.005 0.000 1.045 450 T CA -0.885 61.217 62.100 0.004 0.000 1.015 450 T CB 1.354 70.227 68.868 0.007 0.000 1.103 450 T HN -0.269 nan 8.240 nan 0.000 0.496 451 I N 1.454 122.031 120.570 0.011 0.000 2.264 451 I HA -0.130 4.051 4.170 0.018 0.000 0.248 451 I C 2.569 178.696 176.117 0.017 0.000 1.111 451 I CA 1.936 63.245 61.300 0.014 0.000 1.382 451 I CB -1.224 36.789 38.000 0.021 0.000 1.060 451 I HN 1.001 nan 8.210 nan 0.000 0.418 452 E N 1.055 121.267 120.200 0.020 0.000 2.268 452 E HA -0.204 4.157 4.350 0.018 0.000 0.195 452 E C 1.585 178.194 176.600 0.016 0.000 0.995 452 E CA 1.136 57.548 56.400 0.021 0.000 0.836 452 E CB -0.310 29.404 29.700 0.023 0.000 0.763 452 E HN 0.534 nan 8.360 nan 0.000 0.491 453 E N -0.369 119.837 120.200 0.011 0.000 2.427 453 E HA -0.014 4.347 4.350 0.018 0.000 0.196 453 E C 1.223 177.828 176.600 0.007 0.000 1.028 453 E CA 0.472 56.877 56.400 0.007 0.000 0.864 453 E CB 0.226 29.928 29.700 0.002 0.000 0.813 453 E HN 0.333 nan 8.360 nan 0.000 0.514 454 I N 0.198 120.773 120.570 0.008 0.000 4.592 454 I HA 0.065 4.246 4.170 0.018 0.000 0.329 454 I C 0.405 176.535 176.117 0.022 0.000 1.309 454 I CA -0.197 61.108 61.300 0.008 0.000 1.243 454 I CB 0.518 38.513 38.000 -0.007 0.000 1.241 454 I HN -0.043 nan 8.210 nan 0.000 0.434 455 M N 0.492 120.107 119.600 0.024 0.000 2.252 455 M HA 0.185 4.676 4.480 0.018 0.000 0.329 455 M C -0.043 176.279 176.300 0.037 0.000 1.101 455 M CA 0.637 55.956 55.300 0.032 0.000 1.117 455 M CB -0.381 32.237 32.600 0.030 0.000 1.563 455 M HN -0.024 nan 8.290 nan 0.000 0.445 456 T N 3.113 117.694 114.554 0.045 0.000 2.779 456 T HA 0.233 4.594 4.350 0.018 0.000 0.296 456 T C 1.041 175.757 174.700 0.027 0.000 0.938 456 T CA -0.306 61.819 62.100 0.042 0.000 1.119 456 T CB 0.593 69.492 68.868 0.051 0.000 0.891 456 T HN 0.675 nan 8.240 nan 0.000 0.526 457 R N 2.085 122.597 120.500 0.021 0.000 2.223 457 R HA 0.087 4.438 4.340 0.018 0.000 0.198 457 R C 0.733 177.035 176.300 0.004 0.000 0.984 457 R CA 0.036 56.145 56.100 0.015 0.000 1.018 457 R CB 0.148 30.459 30.300 0.017 0.000 0.945 457 R HN 0.330 nan 8.270 nan 0.000 0.479 458 N N 1.343 120.041 118.700 -0.003 0.000 2.719 458 N HA 0.050 4.801 4.740 0.018 0.000 0.243 458 N C -1.177 174.304 175.510 -0.048 0.000 1.104 458 N CA -0.048 52.988 53.050 -0.024 0.000 0.981 458 N CB 0.580 39.053 38.487 -0.024 0.000 1.290 458 N HN -0.193 nan 8.380 nan 0.000 0.513 459 V N 4.505 124.393 119.914 -0.043 0.000 2.461 459 V HA 0.293 4.424 4.120 0.018 0.000 0.275 459 V C 0.914 176.952 176.094 -0.094 0.000 1.047 459 V CA -0.709 61.559 62.300 -0.054 0.000 0.955 459 V CB 0.665 32.473 31.823 -0.026 0.000 0.988 459 V HN 0.405 nan 8.190 nan 0.000 0.471 460 I N 5.589 126.074 120.570 -0.142 0.000 2.379 460 I HA 0.348 4.529 4.170 0.018 0.000 0.290 460 I C 0.771 176.831 176.117 -0.095 0.000 1.063 460 I CA 0.437 61.626 61.300 -0.185 0.000 1.351 460 I CB 0.872 38.680 38.000 -0.320 0.000 1.410 460 I HN 0.842 nan 8.210 nan 0.000 0.505 461 T N 2.848 117.366 114.554 -0.060 0.000 2.907 461 T HA 0.891 5.252 4.350 0.018 0.000 0.290 461 T C -0.506 174.193 174.700 -0.002 0.000 1.066 461 T CA -0.950 61.132 62.100 -0.030 0.000 1.012 461 T CB 2.071 70.928 68.868 -0.018 0.000 1.184 461 T HN 0.584 nan 8.240 nan 0.000 0.522 462 A N 0.642 123.463 122.820 0.002 0.000 2.380 462 A HA 0.682 5.013 4.320 0.018 0.000 0.315 462 A C -0.661 176.949 177.584 0.045 0.000 1.101 462 A CA -0.816 51.240 52.037 0.031 0.000 0.771 462 A CB 0.998 20.007 19.000 0.015 0.000 1.287 462 A HN 1.006 nan 8.150 nan 0.000 0.436 463 H N 0.687 119.744 119.070 -0.021 0.000 2.472 463 H HA 0.169 4.736 4.556 0.018 0.000 0.335 463 H C 1.015 176.329 175.328 -0.023 0.000 1.136 463 H CA 0.472 56.506 56.048 -0.024 0.000 1.264 463 H CB 1.463 31.207 29.762 -0.031 0.000 1.486 463 H HN 0.938 nan 8.280 nan 0.000 0.517 464 E N 2.174 122.216 120.200 -0.263 0.000 2.130 464 E HA -0.206 4.155 4.350 0.018 0.000 0.196 464 E C 0.073 176.711 176.600 0.062 0.000 0.998 464 E CA 1.520 57.860 56.400 -0.099 0.000 0.806 464 E CB 0.112 29.716 29.700 -0.159 0.000 0.738 464 E HN 0.532 nan 8.360 nan 0.000 0.459 465 D N 1.021 121.586 120.400 0.274 0.000 2.328 465 D HA 0.011 4.662 4.640 0.018 0.000 0.226 465 D C 0.043 176.387 176.300 0.072 0.000 1.066 465 D CA 0.219 54.320 54.000 0.168 0.000 0.861 465 D CB -0.068 40.826 40.800 0.157 0.000 0.912 465 D HN 0.347 nan 8.370 nan 0.000 0.521 466 E N 2.037 122.285 120.200 0.080 0.000 2.354 466 E HA 0.135 4.496 4.350 0.018 0.000 0.269 466 E C -2.350 174.232 176.600 -0.029 0.000 1.036 466 E CA -2.061 54.331 56.400 -0.013 0.000 0.876 466 E CB 1.141 30.856 29.700 0.025 0.000 1.009 466 E HN -0.142 nan 8.360 nan 0.000 0.416 467 P HA -0.059 nan 4.420 nan 0.000 0.271 467 P C 0.703 178.064 177.300 0.103 0.000 1.216 467 P CA -0.014 63.086 63.100 0.000 0.000 0.771 467 P CB 1.062 32.752 31.700 -0.016 0.000 0.864 468 V N 2.259 122.235 119.914 0.103 0.000 2.332 468 V HA -0.242 3.889 4.120 0.018 0.000 0.248 468 V C 2.116 178.313 176.094 0.170 0.000 1.055 468 V CA 2.068 64.425 62.300 0.094 0.000 1.038 468 V CB -0.979 30.868 31.823 0.040 0.000 0.651 468 V HN 0.592 nan 8.190 nan 0.000 0.450 469 D N -0.838 119.715 120.400 0.254 0.000 2.149 469 D HA -0.187 4.464 4.640 0.018 0.000 0.198 469 D C 2.042 178.451 176.300 0.182 0.000 0.990 469 D CA 1.487 55.646 54.000 0.265 0.000 0.839 469 D CB -0.099 40.815 40.800 0.189 0.000 0.948 469 D HN 0.605 nan 8.370 nan 0.000 0.460 470 H N -0.676 118.443 119.070 0.082 0.000 2.387 470 H HA -0.040 4.527 4.556 0.018 0.000 0.299 470 H C 2.248 177.618 175.328 0.069 0.000 1.090 470 H CA 0.851 56.937 56.048 0.064 0.000 1.332 470 H CB -0.240 29.552 29.762 0.050 0.000 1.386 470 H HN 0.004 nan 8.280 nan 0.000 0.516 471 V N 0.579 120.606 119.914 0.187 0.000 2.307 471 V HA -0.239 3.892 4.120 0.018 0.000 0.245 471 V C 2.618 178.768 176.094 0.094 0.000 1.045 471 V CA 1.555 63.922 62.300 0.111 0.000 1.024 471 V CB -1.116 30.744 31.823 0.061 0.000 0.651 471 V HN 0.571 nan 8.190 nan 0.000 0.449 472 A N 0.190 123.076 122.820 0.109 0.000 1.892 472 A HA -0.239 4.092 4.320 0.018 0.000 0.218 472 A C 2.187 179.837 177.584 0.110 0.000 1.188 472 A CA 2.300 54.414 52.037 0.129 0.000 0.631 472 A CB -0.643 18.523 19.000 0.276 0.000 0.822 472 A HN 0.519 nan 8.150 nan 0.000 0.447 473 I N -0.812 119.812 120.570 0.091 0.000 2.226 473 I HA -0.259 3.922 4.170 0.018 0.000 0.245 473 I C 2.503 178.653 176.117 0.056 0.000 1.100 473 I CA 1.587 62.913 61.300 0.043 0.000 1.374 473 I CB -0.253 37.740 38.000 -0.012 0.000 1.057 473 I HN 0.274 nan 8.210 nan 0.000 0.413 474 K N 0.353 120.817 120.400 0.106 0.000 2.074 474 K HA -0.199 4.132 4.320 0.018 0.000 0.209 474 K C 2.178 178.905 176.600 0.211 0.000 1.048 474 K CA 1.685 58.087 56.287 0.192 0.000 0.926 474 K CB -0.130 32.486 32.500 0.194 0.000 0.713 474 K HN 0.297 nan 8.250 nan 0.000 0.444 475 M N 0.127 119.804 119.600 0.128 0.000 2.200 475 M HA -0.129 4.362 4.480 0.018 0.000 0.265 475 M C 2.299 178.648 176.300 0.081 0.000 1.066 475 M CA 1.534 56.897 55.300 0.104 0.000 1.127 475 M CB -0.205 32.429 32.600 0.057 0.000 1.379 475 M HN 0.155 nan 8.290 nan 0.000 0.420 476 S N 0.422 116.154 115.700 0.054 0.000 2.383 476 S HA -0.142 4.339 4.470 0.018 0.000 0.227 476 S C 1.881 176.468 174.600 -0.022 0.000 1.026 476 S CA 1.088 59.300 58.200 0.020 0.000 0.981 476 S CB -0.468 62.740 63.200 0.013 0.000 0.818 476 S HN 0.420 nan 8.310 nan 0.000 0.472 477 K N 0.324 120.687 120.400 -0.062 0.000 2.057 477 K HA -0.084 4.247 4.320 0.018 0.000 0.207 477 K C 1.200 177.615 176.600 -0.310 0.000 1.049 477 K CA 1.352 57.505 56.287 -0.224 0.000 0.931 477 K CB -0.218 32.072 32.500 -0.351 0.000 0.714 477 K HN 0.501 nan 8.250 nan 0.000 0.440 478 Y N 0.283 120.584 120.300 0.001 0.000 2.457 478 Y HA 0.107 4.667 4.550 0.017 0.000 0.263 478 Y C 0.264 176.159 175.900 -0.009 0.000 1.164 478 Y CA 0.037 58.136 58.100 -0.002 0.000 1.274 478 Y CB 0.016 38.478 38.460 0.004 0.000 1.097 478 Y HN 0.234 nan 8.280 nan 0.000 0.523 479 N N 1.288 120.044 118.700 0.092 0.000 2.714 479 N HA -0.210 4.541 4.740 0.018 0.000 0.253 479 N C -0.752 174.793 175.510 0.058 0.000 1.024 479 N CA 0.828 53.906 53.050 0.048 0.000 0.726 479 N CB -1.397 37.096 38.487 0.009 0.000 0.908 479 N HN 0.592 nan 8.380 nan 0.000 0.542 480 I N -3.788 116.834 120.570 0.086 0.000 2.910 480 I HA 0.637 4.818 4.170 0.018 0.000 0.310 480 I C 0.934 177.090 176.117 0.065 0.000 1.043 480 I CA -0.377 60.970 61.300 0.078 0.000 1.053 480 I CB 2.100 40.146 38.000 0.076 0.000 1.242 480 I HN 0.121 nan 8.210 nan 0.000 0.452 481 S N 0.451 116.207 115.700 0.093 0.000 2.666 481 S HA 0.548 5.029 4.470 0.018 0.000 0.239 481 S C 0.372 174.901 174.600 -0.117 0.000 1.031 481 S CA -0.006 58.235 58.200 0.068 0.000 1.015 481 S CB 0.356 63.649 63.200 0.154 0.000 0.981 481 S HN 1.194 nan 8.310 nan 0.000 0.547 482 G N 1.202 109.796 108.800 -0.344 0.000 2.766 482 G HA2 0.555 4.526 3.960 0.018 0.000 0.297 482 G HA3 0.555 4.526 3.960 0.018 0.000 0.297 482 G C -1.288 173.392 174.900 -0.366 0.000 1.431 482 G CA -0.425 44.222 45.100 -0.755 0.000 1.042 482 G HN 0.947 nan 8.290 nan 0.000 0.542 483 V N -0.073 119.700 119.914 -0.234 0.000 2.531 483 V HA 0.822 4.953 4.120 0.018 0.000 0.301 483 V C -2.796 173.236 176.094 -0.102 0.000 1.034 483 V CA -2.893 59.332 62.300 -0.124 0.000 0.865 483 V CB 2.156 33.937 31.823 -0.070 0.000 0.995 483 V HN 0.503 nan 8.190 nan 0.000 0.424 484 P HA 0.267 nan 4.420 nan 0.000 0.268 484 P C -0.508 176.761 177.300 -0.051 0.000 1.205 484 P CA 0.007 63.075 63.100 -0.054 0.000 0.771 484 P CB 0.928 32.607 31.700 -0.035 0.000 0.858 485 V N 4.134 124.015 119.914 -0.055 0.000 2.394 485 V HA 0.371 4.502 4.120 0.018 0.000 0.282 485 V C 0.540 176.587 176.094 -0.079 0.000 1.031 485 V CA -0.463 61.799 62.300 -0.064 0.000 0.881 485 V CB 1.317 33.102 31.823 -0.065 0.000 0.982 485 V HN 0.401 nan 8.190 nan 0.000 0.451 486 V N 1.521 121.372 119.914 -0.105 0.000 2.960 486 V HA 0.863 4.994 4.120 0.018 0.000 0.315 486 V C -0.484 175.455 176.094 -0.259 0.000 1.087 486 V CA -0.811 61.420 62.300 -0.115 0.000 0.982 486 V CB 2.067 33.858 31.823 -0.053 0.000 1.039 486 V HN 0.822 nan 8.190 nan 0.000 0.437 487 D N 0.357 120.647 120.400 -0.183 0.000 2.564 487 D HA 0.316 4.967 4.640 0.018 0.000 0.273 487 D C 0.426 176.679 176.300 -0.078 0.000 1.192 487 D CA -0.494 53.367 54.000 -0.232 0.000 1.080 487 D CB 0.474 41.240 40.800 -0.056 0.000 1.160 487 D HN 0.423 nan 8.370 nan 0.000 0.607 488 D N -1.663 118.746 120.400 0.016 0.000 2.310 488 D HA -0.104 4.547 4.640 0.018 0.000 0.212 488 D C 0.580 176.695 176.300 -0.307 0.000 0.965 488 D CA 0.958 54.912 54.000 -0.076 0.000 0.879 488 D CB -0.153 40.551 40.800 -0.159 0.000 0.921 488 D HN 0.397 nan 8.370 nan 0.000 0.510 489 Y N -0.412 119.898 120.300 0.017 0.000 2.485 489 Y HA 0.258 4.819 4.550 0.018 0.000 0.260 489 Y C 0.865 176.768 175.900 0.005 0.000 1.173 489 Y CA -0.291 57.814 58.100 0.009 0.000 1.252 489 Y CB 0.484 38.946 38.460 0.003 0.000 1.123 489 Y HN -0.280 nan 8.280 nan 0.000 0.524 490 R N 0.262 120.813 120.500 0.084 0.000 3.936 490 R HA -0.180 4.171 4.340 0.018 0.000 0.366 490 R C -0.396 175.937 176.300 0.054 0.000 1.158 490 R CA 0.344 56.475 56.100 0.052 0.000 0.969 490 R CB -1.526 28.802 30.300 0.047 0.000 1.504 490 R HN 0.397 nan 8.270 nan 0.000 0.538 491 R N 0.278 120.818 120.500 0.066 0.000 2.539 491 R HA 0.274 4.625 4.340 0.018 0.000 0.275 491 R C 0.377 176.678 176.300 0.002 0.000 1.077 491 R CA -0.285 55.839 56.100 0.040 0.000 1.097 491 R CB 0.900 31.226 30.300 0.043 0.000 1.018 491 R HN -0.164 nan 8.270 nan 0.000 0.483 492 V N 4.243 124.153 119.914 -0.007 0.000 2.408 492 V HA 0.002 4.133 4.120 0.018 0.000 0.267 492 V C 1.266 177.339 176.094 -0.036 0.000 1.047 492 V CA -0.042 62.242 62.300 -0.027 0.000 0.937 492 V CB 1.207 33.013 31.823 -0.028 0.000 0.999 492 V HN 0.755 nan 8.190 nan 0.000 0.472 493 V N 2.254 122.139 119.914 -0.048 0.000 3.471 493 V HA 0.730 4.861 4.120 0.018 0.000 0.258 493 V C 0.798 176.863 176.094 -0.048 0.000 1.192 493 V CA 1.047 63.318 62.300 -0.048 0.000 1.116 493 V CB -0.173 31.615 31.823 -0.058 0.000 0.792 493 V HN 0.963 nan 8.190 nan 0.000 0.459 494 G N -0.522 108.248 108.800 -0.051 0.000 2.341 494 G HA2 0.539 4.510 3.960 0.018 0.000 0.299 494 G HA3 0.539 4.510 3.960 0.018 0.000 0.299 494 G C -1.984 172.884 174.900 -0.053 0.000 1.274 494 G CA -0.059 45.011 45.100 -0.050 0.000 0.853 494 G HN 0.409 nan 8.290 nan 0.000 0.493 495 I N -0.487 120.050 120.570 -0.055 0.000 2.722 495 I HA 0.677 4.858 4.170 0.018 0.000 0.295 495 I C -1.235 174.836 176.117 -0.076 0.000 1.161 495 I CA -0.998 60.261 61.300 -0.068 0.000 1.032 495 I CB 2.275 40.237 38.000 -0.064 0.000 1.244 495 I HN 0.422 nan 8.210 nan 0.000 0.421 496 V N 5.473 125.329 119.914 -0.097 0.000 2.448 496 V HA 0.551 4.682 4.120 0.018 0.000 0.295 496 V C 0.164 176.174 176.094 -0.140 0.000 1.025 496 V CA -0.328 61.914 62.300 -0.097 0.000 0.859 496 V CB 1.812 33.588 31.823 -0.078 0.000 0.988 496 V HN 0.841 nan 8.190 nan 0.000 0.431 497 T N 0.441 114.925 114.554 -0.117 0.000 2.948 497 T HA 0.320 4.681 4.350 0.018 0.000 0.285 497 T C 1.173 175.824 174.700 -0.082 0.000 1.019 497 T CA 0.091 62.119 62.100 -0.120 0.000 1.013 497 T CB 1.662 70.499 68.868 -0.053 0.000 1.117 497 T HN 0.688 nan 8.240 nan 0.000 0.533 498 S N -0.387 115.283 115.700 -0.050 0.000 2.515 498 S HA -0.025 4.456 4.470 0.018 0.000 0.231 498 S C 1.249 175.830 174.600 -0.032 0.000 0.987 498 S CA 0.476 58.656 58.200 -0.033 0.000 0.936 498 S CB -0.558 62.644 63.200 0.004 0.000 0.766 498 S HN 0.786 nan 8.310 nan 0.000 0.528 499 E N 1.539 121.726 120.200 -0.022 0.000 2.140 499 E HA 0.036 4.397 4.350 0.018 0.000 0.191 499 E C 1.483 178.054 176.600 -0.048 0.000 0.973 499 E CA 0.810 57.198 56.400 -0.020 0.000 0.829 499 E CB -0.140 29.562 29.700 0.004 0.000 0.781 499 E HN 0.388 nan 8.360 nan 0.000 0.466 500 D N 0.501 120.866 120.400 -0.060 0.000 2.123 500 D HA -0.152 4.499 4.640 0.018 0.000 0.196 500 D C 1.702 177.919 176.300 -0.137 0.000 0.992 500 D CA 0.880 54.832 54.000 -0.080 0.000 0.833 500 D CB -0.011 40.744 40.800 -0.076 0.000 0.954 500 D HN 0.113 nan 8.370 nan 0.000 0.455 501 I N 0.810 121.272 120.570 -0.181 0.000 2.233 501 I HA -0.139 4.042 4.170 0.018 0.000 0.243 501 I C 2.389 178.282 176.117 -0.374 0.000 1.093 501 I CA 0.757 61.849 61.300 -0.348 0.000 1.380 501 I CB -1.280 36.523 38.000 -0.328 0.000 1.067 501 I HN -0.133 nan 8.210 nan 0.000 0.413 502 S N 0.468 116.066 115.700 -0.169 0.000 2.407 502 S HA -0.221 4.260 4.470 0.018 0.000 0.235 502 S C 2.110 176.681 174.600 -0.049 0.000 1.036 502 S CA 1.274 59.438 58.200 -0.062 0.000 1.013 502 S CB -0.248 62.946 63.200 -0.010 0.000 0.820 502 S HN 0.391 nan 8.310 nan 0.000 0.476 503 R N 0.407 120.859 120.500 -0.080 0.000 2.066 503 R HA 0.080 4.431 4.340 0.018 0.000 0.232 503 R C 2.096 178.365 176.300 -0.051 0.000 1.131 503 R CA 1.019 57.090 56.100 -0.048 0.000 0.955 503 R CB -0.414 29.857 30.300 -0.049 0.000 0.851 503 R HN 0.370 nan 8.270 nan 0.000 0.432 504 L N -0.014 121.121 121.223 -0.147 0.000 2.456 504 L HA -0.104 4.247 4.340 0.018 0.000 0.224 504 L C 1.293 178.191 176.870 0.048 0.000 1.148 504 L CA 0.630 55.394 54.840 -0.127 0.000 0.825 504 L CB -0.083 41.830 42.059 -0.245 0.000 0.937 504 L HN 0.141 nan 8.230 nan 0.000 0.450 505 F N -0.867 119.087 119.950 0.007 0.000 2.717 505 F HA 0.358 4.895 4.527 0.017 0.000 0.295 505 F C 1.324 177.127 175.800 0.004 0.000 1.117 505 F CA -0.385 57.618 58.000 0.005 0.000 1.361 505 F CB -0.281 38.721 39.000 0.004 0.000 1.112 505 F HN -0.107 nan 8.300 nan 0.000 0.594 506 G N 0.000 108.900 108.800 0.167 0.000 5.446 506 G HA2 0.000 3.971 3.960 0.018 0.000 0.244 506 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 506 G CA 0.000 45.158 45.100 0.096 0.000 0.502 506 G HN 0.000 nan 8.290 nan 0.000 0.925