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_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 0.000 174.677 174.700 -0.038 0.000 1.109 388 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 388 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 389 L N 0.958 122.166 121.223 -0.026 0.000 2.354 389 L HA 0.609 4.948 4.340 -0.001 0.000 0.264 389 L C 1.497 178.355 176.870 -0.019 0.000 1.008 389 L CA -0.445 54.383 54.840 -0.021 0.000 0.819 389 L CB 1.872 43.925 42.059 -0.010 0.000 1.339 389 L HN 0.653 nan 8.230 nan 0.000 0.420 390 V N 1.493 121.397 119.914 -0.016 0.000 2.317 390 V HA -0.344 3.776 4.120 -0.001 0.000 0.251 390 V C 2.238 178.312 176.094 -0.033 0.000 1.065 390 V CA 2.510 64.796 62.300 -0.023 0.000 1.049 390 V CB -0.952 30.858 31.823 -0.022 0.000 0.651 390 V HN 0.956 nan 8.190 nan 0.000 0.450 391 K N -0.044 120.333 120.400 -0.039 0.000 2.147 391 K HA -0.238 4.082 4.320 -0.001 0.000 0.205 391 K C 1.558 178.143 176.600 -0.026 0.000 1.049 391 K CA 2.067 58.330 56.287 -0.040 0.000 0.936 391 K CB -0.553 31.922 32.500 -0.043 0.000 0.722 391 K HN 0.373 nan 8.250 nan 0.000 0.446 392 D N 1.059 121.448 120.400 -0.019 0.000 2.149 392 D HA -0.106 4.534 4.640 -0.001 0.000 0.198 392 D C 1.642 177.935 176.300 -0.011 0.000 0.990 392 D CA 1.059 55.051 54.000 -0.013 0.000 0.839 392 D CB 0.089 40.883 40.800 -0.010 0.000 0.948 392 D HN 0.294 nan 8.370 nan 0.000 0.460 393 I N -0.124 120.438 120.570 -0.014 0.000 4.035 393 I HA 0.074 4.244 4.170 -0.001 0.000 0.321 393 I C 0.657 176.765 176.117 -0.015 0.000 1.289 393 I CA -0.276 61.018 61.300 -0.011 0.000 1.236 393 I CB -0.814 37.180 38.000 -0.009 0.000 1.076 393 I HN 0.039 nan 8.210 nan 0.000 0.418 394 L N 2.771 123.981 121.223 -0.022 0.000 2.628 394 L HA -0.075 4.265 4.340 -0.001 0.000 0.292 394 L C 0.411 177.268 176.870 -0.022 0.000 1.250 394 L CA 0.941 55.764 54.840 -0.028 0.000 0.892 394 L CB 0.076 42.115 42.059 -0.034 0.000 1.138 394 L HN 0.103 nan 8.230 nan 0.000 0.502 395 S N 6.334 122.020 115.700 -0.024 0.000 2.430 395 S HA 0.117 4.587 4.470 -0.001 0.000 0.282 395 S C 1.157 175.745 174.600 -0.020 0.000 1.186 395 S CA -0.557 57.632 58.200 -0.018 0.000 1.060 395 S CB 0.498 63.687 63.200 -0.019 0.000 0.966 395 S HN 0.616 nan 8.310 nan 0.000 0.501 396 K N 3.688 124.079 120.400 -0.014 0.000 2.000 396 K HA -0.117 4.203 4.320 -0.001 0.000 0.218 396 K C -1.521 175.068 176.600 -0.019 0.000 1.053 396 K CA 0.778 57.056 56.287 -0.015 0.000 0.946 396 K CB -1.599 30.896 32.500 -0.008 0.000 0.723 396 K HN 0.435 nan 8.250 nan 0.000 0.446 397 P HA 0.288 nan 4.420 nan 0.000 0.301 397 P C -2.750 174.523 177.300 -0.044 0.000 1.337 397 P CA -1.994 61.089 63.100 -0.029 0.000 0.889 397 P CB 1.345 33.030 31.700 -0.026 0.000 1.050 398 P HA 0.248 nan 4.420 nan 0.000 0.271 398 P C -0.460 176.785 177.300 -0.092 0.000 1.216 398 P CA 0.075 63.141 63.100 -0.058 0.000 0.776 398 P CB 0.827 32.500 31.700 -0.045 0.000 0.881 399 I N 2.733 123.232 120.570 -0.118 0.000 2.330 399 I HA 0.284 4.454 4.170 -0.001 0.000 0.289 399 I C 1.048 177.086 176.117 -0.131 0.000 1.001 399 I CA -0.012 61.177 61.300 -0.185 0.000 1.193 399 I CB 1.408 39.205 38.000 -0.338 0.000 1.345 399 I HN 0.399 nan 8.210 nan 0.000 0.461 400 T N 2.671 117.143 114.554 -0.136 0.000 2.888 400 T HA 0.972 5.322 4.350 -0.001 0.000 0.288 400 T C -0.586 174.006 174.700 -0.181 0.000 1.063 400 T CA -0.930 61.091 62.100 -0.131 0.000 1.010 400 T CB 2.316 71.111 68.868 -0.121 0.000 1.214 400 T HN 0.701 nan 8.240 nan 0.000 0.533 401 A N 0.324 123.014 122.820 -0.217 0.000 2.610 401 A HA 0.671 4.991 4.320 -0.001 0.000 0.291 401 A C -1.146 176.248 177.584 -0.317 0.000 1.086 401 A CA -0.984 50.880 52.037 -0.288 0.000 0.677 401 A CB 0.802 19.728 19.000 -0.124 0.000 1.278 401 A HN 0.950 nan 8.150 nan 0.000 0.414 402 H N 0.783 119.847 119.070 -0.010 0.000 2.505 402 H HA 0.361 4.916 4.556 -0.001 0.000 0.355 402 H C 1.515 176.838 175.328 -0.009 0.000 1.179 402 H CA 0.352 56.391 56.048 -0.015 0.000 1.343 402 H CB 1.545 31.294 29.762 -0.022 0.000 1.501 402 H HN 0.788 nan 8.280 nan 0.000 0.569 403 S N 0.325 116.094 115.700 0.115 0.000 2.522 403 S HA -0.143 4.327 4.470 -0.001 0.000 0.227 403 S C 1.026 175.655 174.600 0.048 0.000 0.986 403 S CA 0.701 58.936 58.200 0.058 0.000 0.929 403 S CB -0.701 62.523 63.200 0.041 0.000 0.769 403 S HN 0.754 nan 8.310 nan 0.000 0.529 404 N N 1.644 120.381 118.700 0.060 0.000 2.521 404 N HA 0.100 4.840 4.740 -0.001 0.000 0.188 404 N C 0.777 176.310 175.510 0.039 0.000 1.146 404 N CA -0.043 53.030 53.050 0.039 0.000 0.893 404 N CB -0.593 37.911 38.487 0.029 0.000 0.975 404 N HN 0.760 nan 8.380 nan 0.000 0.451 405 I N -1.142 119.455 120.570 0.045 0.000 2.823 405 I HA 0.244 4.414 4.170 -0.001 0.000 0.290 405 I C 0.377 176.507 176.117 0.022 0.000 1.091 405 I CA -1.105 60.215 61.300 0.033 0.000 1.365 405 I CB 0.974 38.992 38.000 0.030 0.000 1.427 405 I HN 0.027 nan 8.210 nan 0.000 0.583 406 S N 4.076 119.786 115.700 0.017 0.000 2.632 406 S HA 0.420 4.889 4.470 -0.001 0.000 0.271 406 S C 0.966 175.571 174.600 0.008 0.000 1.260 406 S CA -0.819 57.388 58.200 0.010 0.000 1.010 406 S CB 1.502 64.706 63.200 0.007 0.000 0.965 406 S HN 0.711 nan 8.310 nan 0.000 0.534 407 I N 0.939 121.511 120.570 0.003 0.000 2.248 407 I HA -0.264 3.905 4.170 -0.001 0.000 0.248 407 I C 2.578 178.695 176.117 -0.000 0.000 1.107 407 I CA 1.842 63.141 61.300 -0.000 0.000 1.373 407 I CB -0.399 37.596 38.000 -0.008 0.000 1.055 407 I HN 0.734 nan 8.210 nan 0.000 0.418 408 M N 0.507 120.107 119.600 -0.001 0.000 2.077 408 M HA -0.193 4.286 4.480 -0.001 0.000 0.261 408 M C 2.319 178.622 176.300 0.005 0.000 1.070 408 M CA 1.768 57.068 55.300 -0.000 0.000 1.125 408 M CB -0.116 32.483 32.600 -0.002 0.000 1.339 408 M HN 0.077 nan 8.290 nan 0.000 0.409 409 E N 0.778 120.983 120.200 0.009 0.000 2.097 409 E HA -0.208 4.142 4.350 -0.001 0.000 0.196 409 E C 2.027 178.638 176.600 0.019 0.000 1.000 409 E CA 1.576 57.985 56.400 0.014 0.000 0.804 409 E CB -0.724 28.987 29.700 0.017 0.000 0.740 409 E HN 0.655 nan 8.360 nan 0.000 0.454 410 A N 1.696 124.525 122.820 0.015 0.000 1.903 410 A HA -0.225 4.095 4.320 -0.001 0.000 0.219 410 A C 2.474 180.070 177.584 0.021 0.000 1.191 410 A CA 2.785 54.832 52.037 0.017 0.000 0.638 410 A CB -0.807 18.200 19.000 0.012 0.000 0.823 410 A HN 0.308 nan 8.150 nan 0.000 0.451 411 A N -0.637 122.190 122.820 0.013 0.000 1.877 411 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 411 A C 2.116 179.710 177.584 0.017 0.000 1.186 411 A CA 1.877 53.921 52.037 0.011 0.000 0.620 411 A CB -0.506 18.494 19.000 0.000 0.000 0.822 411 A HN 0.550 nan 8.150 nan 0.000 0.443 412 K N -0.474 119.935 120.400 0.015 0.000 2.044 412 K HA -0.174 4.146 4.320 -0.001 0.000 0.210 412 K C 1.845 178.463 176.600 0.029 0.000 1.049 412 K CA 1.813 58.108 56.287 0.013 0.000 0.927 412 K CB -0.487 32.019 32.500 0.009 0.000 0.713 412 K HN 0.550 nan 8.250 nan 0.000 0.443 413 I N 1.176 121.782 120.570 0.060 0.000 2.118 413 I HA -0.352 3.818 4.170 -0.001 0.000 0.241 413 I C 2.252 178.462 176.117 0.155 0.000 1.070 413 I CA 1.453 62.837 61.300 0.139 0.000 1.327 413 I CB -0.329 37.744 38.000 0.122 0.000 1.034 413 I HN 0.168 nan 8.210 nan 0.000 0.405 414 L N -0.076 121.200 121.223 0.088 0.000 2.046 414 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 414 L C 2.498 179.406 176.870 0.062 0.000 1.077 414 L CA 0.967 55.853 54.840 0.078 0.000 0.747 414 L CB -0.540 41.544 42.059 0.041 0.000 0.896 414 L HN 0.225 nan 8.230 nan 0.000 0.432 415 I N 0.414 121.003 120.570 0.032 0.000 2.072 415 I HA -0.316 3.854 4.170 -0.001 0.000 0.235 415 I C 2.551 178.658 176.117 -0.016 0.000 1.058 415 I CA 1.500 62.805 61.300 0.008 0.000 1.320 415 I CB -1.283 36.714 38.000 -0.004 0.000 1.047 415 I HN 0.293 nan 8.210 nan 0.000 0.397 416 K N 0.443 120.809 120.400 -0.057 0.000 2.117 416 K HA -0.271 4.048 4.320 -0.001 0.000 0.215 416 K C 1.614 178.042 176.600 -0.286 0.000 1.053 416 K CA 2.363 58.535 56.287 -0.192 0.000 0.935 416 K CB -0.273 32.073 32.500 -0.257 0.000 0.719 416 K HN 0.499 nan 8.250 nan 0.000 0.460 417 H N -0.523 118.552 119.070 0.007 0.000 2.594 417 H HA 0.266 4.822 4.556 -0.001 0.000 0.279 417 H C -0.462 174.876 175.328 0.015 0.000 1.042 417 H CA 0.009 56.063 56.048 0.010 0.000 1.177 417 H CB 0.473 30.241 29.762 0.011 0.000 1.524 417 H HN 0.270 nan 8.280 nan 0.000 0.537 418 N N 1.150 119.902 118.700 0.086 0.000 2.727 418 N HA -0.164 4.575 4.740 -0.001 0.000 0.249 418 N C -0.545 175.015 175.510 0.083 0.000 1.048 418 N CA 1.246 54.336 53.050 0.066 0.000 0.714 418 N CB -1.268 37.249 38.487 0.050 0.000 0.959 418 N HN 0.579 nan 8.380 nan 0.000 0.544 419 I N -4.231 116.396 120.570 0.096 0.000 3.108 419 I HA 0.479 4.649 4.170 -0.001 0.000 0.312 419 I C 0.697 176.858 176.117 0.074 0.000 1.095 419 I CA -0.935 60.424 61.300 0.099 0.000 1.000 419 I CB 1.670 39.734 38.000 0.105 0.000 1.229 419 I HN -0.243 nan 8.210 nan 0.000 0.454 420 N N -0.444 118.306 118.700 0.083 0.000 2.210 420 N HA 0.173 4.912 4.740 -0.001 0.000 0.203 420 N C -0.792 174.583 175.510 -0.225 0.000 1.175 420 N CA 0.001 53.019 53.050 -0.053 0.000 0.894 420 N CB 0.547 38.978 38.487 -0.093 0.000 1.041 420 N HN 0.632 nan 8.380 nan 0.000 0.506 421 H N 0.249 119.338 119.070 0.032 0.000 2.529 421 H HA 0.458 5.013 4.556 -0.000 0.000 0.348 421 H C -1.147 174.185 175.328 0.007 0.000 1.079 421 H CA -0.433 55.628 56.048 0.021 0.000 1.198 421 H CB 2.177 31.946 29.762 0.011 0.000 1.521 421 H HN -0.093 nan 8.280 nan 0.000 0.514 422 L N 5.842 127.118 121.223 0.088 0.000 2.415 422 L HA 0.467 4.807 4.340 -0.001 0.000 0.268 422 L C -2.906 173.984 176.870 0.034 0.000 0.984 422 L CA -2.055 52.808 54.840 0.039 0.000 0.853 422 L CB 1.501 43.570 42.059 0.016 0.000 1.215 422 L HN 0.424 nan 8.230 nan 0.000 0.419 423 P HA 0.342 nan 4.420 nan 0.000 0.285 423 P C -0.889 176.403 177.300 -0.013 0.000 1.259 423 P CA -0.254 62.852 63.100 0.010 0.000 0.794 423 P CB 0.851 32.551 31.700 -0.000 0.000 0.940 424 I N 4.024 124.593 120.570 -0.003 0.000 2.336 424 I HA 0.316 4.486 4.170 -0.001 0.000 0.292 424 I C 0.525 176.642 176.117 -0.000 0.000 0.991 424 I CA -0.723 60.571 61.300 -0.010 0.000 1.227 424 I CB 1.103 39.108 38.000 0.008 0.000 1.366 424 I HN 0.148 nan 8.210 nan 0.000 0.466 425 V N 2.940 122.849 119.914 -0.008 0.000 2.960 425 V HA 0.703 4.823 4.120 -0.001 0.000 0.315 425 V C -0.359 175.805 176.094 0.118 0.000 1.087 425 V CA -0.864 61.454 62.300 0.029 0.000 0.982 425 V CB 2.050 33.877 31.823 0.007 0.000 1.039 425 V HN 0.749 nan 8.190 nan 0.000 0.437 426 D N 1.772 122.216 120.400 0.073 0.000 2.440 426 D HA 0.140 4.780 4.640 -0.001 0.000 0.269 426 D C 1.187 177.481 176.300 -0.010 0.000 1.249 426 D CA 0.238 54.249 54.000 0.019 0.000 1.055 426 D CB 0.232 40.975 40.800 -0.095 0.000 1.104 426 D HN 0.738 nan 8.370 nan 0.000 0.561 427 E N -0.435 119.599 120.200 -0.276 0.000 2.265 427 E HA -0.251 4.099 4.350 -0.001 0.000 0.196 427 E C 0.555 177.044 176.600 -0.185 0.000 0.996 427 E CA 1.223 57.435 56.400 -0.314 0.000 0.832 427 E CB -0.596 28.883 29.700 -0.368 0.000 0.756 427 E HN 0.655 nan 8.360 nan 0.000 0.491 428 H N -0.671 118.421 119.070 0.036 0.000 2.542 428 H HA 0.414 4.970 4.556 -0.000 0.000 0.283 428 H C 1.138 176.486 175.328 0.034 0.000 1.059 428 H CA 0.205 56.267 56.048 0.024 0.000 1.162 428 H CB 0.820 30.583 29.762 0.002 0.000 1.539 428 H HN 0.351 nan 8.280 nan 0.000 0.543 429 G N 1.654 110.510 108.800 0.092 0.000 2.157 429 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.248 429 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.248 429 G C 0.171 175.112 174.900 0.067 0.000 0.979 429 G CA -0.346 44.797 45.100 0.073 0.000 0.650 429 G HN 0.245 nan 8.290 nan 0.000 0.529 430 K N 0.101 120.548 120.400 0.078 0.000 2.326 430 K HA 0.362 4.682 4.320 -0.001 0.000 0.275 430 K C 0.461 177.092 176.600 0.051 0.000 1.018 430 K CA -0.733 55.602 56.287 0.080 0.000 0.962 430 K CB 1.678 34.234 32.500 0.093 0.000 0.953 430 K HN 0.313 nan 8.250 nan 0.000 0.475 431 L N 4.095 125.346 121.223 0.046 0.000 2.477 431 L HA -0.061 4.279 4.340 -0.001 0.000 0.272 431 L C 0.806 177.691 176.870 0.026 0.000 1.157 431 L CA 0.367 55.225 54.840 0.030 0.000 0.889 431 L CB 0.654 42.728 42.059 0.025 0.000 1.158 431 L HN 0.546 nan 8.230 nan 0.000 0.473 432 V N 2.395 122.322 119.914 0.022 0.000 3.523 432 V HA 0.784 4.904 4.120 -0.001 0.000 0.255 432 V C 0.746 176.850 176.094 0.015 0.000 1.226 432 V CA 0.706 63.018 62.300 0.020 0.000 1.092 432 V CB -0.369 31.467 31.823 0.022 0.000 0.817 432 V HN 0.977 nan 8.190 nan 0.000 0.458 433 G N -0.512 108.298 108.800 0.015 0.000 2.340 433 G HA2 0.563 4.523 3.960 -0.001 0.000 0.299 433 G HA3 0.563 4.523 3.960 -0.001 0.000 0.299 433 G C -2.086 172.826 174.900 0.020 0.000 1.291 433 G CA -0.075 45.035 45.100 0.016 0.000 0.841 433 G HN 0.379 nan 8.290 nan 0.000 0.500 434 I N -0.383 120.204 120.570 0.028 0.000 2.769 434 I HA 0.660 4.829 4.170 -0.001 0.000 0.298 434 I C -1.236 174.910 176.117 0.049 0.000 1.128 434 I CA -1.249 60.076 61.300 0.041 0.000 1.031 434 I CB 1.875 39.908 38.000 0.056 0.000 1.235 434 I HN 0.377 nan 8.210 nan 0.000 0.423 435 I N 5.094 125.692 120.570 0.047 0.000 2.530 435 I HA 0.494 4.663 4.170 -0.001 0.000 0.297 435 I C -0.011 176.123 176.117 0.028 0.000 1.011 435 I CA -0.232 61.096 61.300 0.047 0.000 1.107 435 I CB 1.900 39.919 38.000 0.032 0.000 1.285 435 I HN 0.660 nan 8.210 nan 0.000 0.436 436 T N 0.279 114.853 114.554 0.034 0.000 2.901 436 T HA 0.358 4.708 4.350 -0.001 0.000 0.293 436 T C 1.025 175.738 174.700 0.022 0.000 1.084 436 T CA -0.537 61.532 62.100 -0.053 0.000 1.008 436 T CB 1.561 70.334 68.868 -0.159 0.000 1.170 436 T HN 0.435 nan 8.240 nan 0.000 0.509 437 S N 0.370 116.058 115.700 -0.021 0.000 2.399 437 S HA -0.176 4.293 4.470 -0.001 0.000 0.235 437 S C 1.516 176.163 174.600 0.079 0.000 1.063 437 S CA 1.893 60.105 58.200 0.021 0.000 1.070 437 S CB -0.763 62.445 63.200 0.014 0.000 0.904 437 S HN 0.840 nan 8.310 nan 0.000 0.456 438 W N 2.956 124.212 121.300 -0.074 0.000 2.363 438 W HA -0.142 4.519 4.660 0.000 0.000 0.296 438 W C 0.840 177.341 176.519 -0.031 0.000 1.212 438 W CA 1.554 58.873 57.345 -0.044 0.000 1.260 438 W CB -0.608 28.829 29.460 -0.038 0.000 1.131 438 W HN 0.271 nan 8.180 nan 0.000 0.530 439 D N 0.913 121.402 120.400 0.149 0.000 2.224 439 D HA -0.123 4.516 4.640 -0.001 0.000 0.205 439 D C 2.220 178.465 176.300 -0.092 0.000 0.965 439 D CA 1.196 55.206 54.000 0.017 0.000 0.852 439 D CB -0.106 40.786 40.800 0.154 0.000 0.947 439 D HN 0.232 nan 8.370 nan 0.000 0.494 440 I N 1.012 121.545 120.570 -0.062 0.000 2.500 440 I HA -0.078 4.091 4.170 -0.001 0.000 0.252 440 I C 2.435 178.479 176.117 -0.122 0.000 1.142 440 I CA 0.401 61.661 61.300 -0.068 0.000 1.451 440 I CB -0.929 37.051 38.000 -0.034 0.000 1.093 440 I HN -0.138 nan 8.210 nan 0.000 0.430 441 A N 1.113 123.824 122.820 -0.183 0.000 1.969 441 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 441 A C 2.450 179.842 177.584 -0.320 0.000 1.169 441 A CA 1.526 53.420 52.037 -0.238 0.000 0.635 441 A CB -0.398 18.435 19.000 -0.278 0.000 0.810 441 A HN 0.350 nan 8.150 nan 0.000 0.445 442 K N -0.452 119.698 120.400 -0.417 0.000 2.116 442 K HA 0.084 4.403 4.320 -0.001 0.000 0.203 442 K C 2.200 178.679 176.600 -0.202 0.000 1.052 442 K CA 0.879 56.930 56.287 -0.393 0.000 0.952 442 K CB -0.297 31.934 32.500 -0.447 0.000 0.729 442 K HN 0.332 nan 8.250 nan 0.000 0.446 443 A N 2.096 124.827 122.820 -0.148 0.000 1.869 443 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 443 A C 2.093 179.626 177.584 -0.085 0.000 1.203 443 A CA 1.677 53.661 52.037 -0.089 0.000 0.638 443 A CB -1.015 17.947 19.000 -0.063 0.000 0.831 443 A HN 0.398 nan 8.150 nan 0.000 0.450 444 L N -0.875 120.292 121.223 -0.093 0.000 1.951 444 L HA -0.286 4.053 4.340 -0.001 0.000 0.222 444 L C 2.984 179.802 176.870 -0.086 0.000 1.078 444 L CA 2.093 56.885 54.840 -0.081 0.000 0.778 444 L CB -0.736 41.274 42.059 -0.083 0.000 0.893 444 L HN 0.473 nan 8.230 nan 0.000 0.436 445 A N -1.341 121.408 122.820 -0.118 0.000 2.076 445 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 445 A C 1.769 179.303 177.584 -0.084 0.000 1.160 445 A CA 1.643 53.615 52.037 -0.108 0.000 0.653 445 A CB -0.288 18.623 19.000 -0.149 0.000 0.801 445 A HN 0.729 nan 8.150 nan 0.000 0.455 446 Q N -1.615 118.136 119.800 -0.083 0.000 2.135 446 Q HA 0.117 4.457 4.340 -0.001 0.000 0.222 446 Q C -0.335 175.639 176.000 -0.044 0.000 0.808 446 Q CA -0.291 55.476 55.803 -0.059 0.000 1.049 446 Q CB 0.364 29.066 28.738 -0.060 0.000 1.168 446 Q HN 0.598 nan 8.270 nan 0.000 0.483 447 N N 2.750 121.423 118.700 -0.046 0.000 2.691 447 N HA -0.181 4.558 4.740 -0.001 0.000 0.277 447 N C -1.406 174.087 175.510 -0.028 0.000 1.029 447 N CA 0.748 53.777 53.050 -0.035 0.000 0.798 447 N CB -0.110 38.361 38.487 -0.027 0.000 0.922 447 N HN 0.058 nan 8.380 nan 0.000 0.562 448 K N 1.497 121.879 120.400 -0.031 0.000 2.164 448 K HA 0.199 4.519 4.320 -0.001 0.000 0.258 448 K C 0.926 177.514 176.600 -0.019 0.000 0.951 448 K CA -0.703 55.571 56.287 -0.022 0.000 0.844 448 K CB 1.778 34.264 32.500 -0.024 0.000 1.099 448 K HN 0.229 nan 8.250 nan 0.000 0.435 449 K N 0.782 121.175 120.400 -0.012 0.000 2.308 449 K HA 0.020 4.339 4.320 -0.001 0.000 0.197 449 K C 0.288 176.884 176.600 -0.005 0.000 1.049 449 K CA 0.771 57.052 56.287 -0.009 0.000 0.991 449 K CB 0.640 33.136 32.500 -0.006 0.000 0.836 449 K HN 0.838 nan 8.250 nan 0.000 0.500 450 T N -2.254 112.299 114.554 -0.002 0.000 2.906 450 T HA 0.292 4.641 4.350 -0.001 0.000 0.295 450 T C 1.169 175.872 174.700 0.006 0.000 1.075 450 T CA -0.911 61.191 62.100 0.003 0.000 1.005 450 T CB 1.132 70.003 68.868 0.005 0.000 1.136 450 T HN -0.229 nan 8.240 nan 0.000 0.498 451 I N 1.103 121.678 120.570 0.010 0.000 2.151 451 I HA -0.134 4.035 4.170 -0.001 0.000 0.243 451 I C 2.571 178.698 176.117 0.018 0.000 1.080 451 I CA 1.460 62.768 61.300 0.015 0.000 1.339 451 I CB -1.245 36.766 38.000 0.018 0.000 1.039 451 I HN 0.780 nan 8.210 nan 0.000 0.409 452 E N 0.772 120.982 120.200 0.016 0.000 2.130 452 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 452 E C 1.574 178.184 176.600 0.017 0.000 0.998 452 E CA 1.459 57.869 56.400 0.017 0.000 0.806 452 E CB -0.283 29.425 29.700 0.014 0.000 0.738 452 E HN 0.732 nan 8.360 nan 0.000 0.459 453 E N -0.232 119.976 120.200 0.015 0.000 2.403 453 E HA 0.072 4.422 4.350 -0.001 0.000 0.188 453 E C 1.177 177.789 176.600 0.019 0.000 1.056 453 E CA 0.027 56.436 56.400 0.015 0.000 0.892 453 E CB 0.271 29.977 29.700 0.009 0.000 1.049 453 E HN 0.091 nan 8.360 nan 0.000 0.465 454 I N 0.800 121.384 120.570 0.024 0.000 4.774 454 I HA 0.137 4.307 4.170 -0.001 0.000 0.330 454 I C 0.376 176.525 176.117 0.054 0.000 1.287 454 I CA -0.311 61.008 61.300 0.033 0.000 1.311 454 I CB 0.758 38.767 38.000 0.015 0.000 1.315 454 I HN 0.185 nan 8.210 nan 0.000 0.459 455 M N 0.137 119.764 119.600 0.044 0.000 2.242 455 M HA 0.338 4.817 4.480 -0.001 0.000 0.344 455 M C -0.127 176.204 176.300 0.051 0.000 1.140 455 M CA 0.341 55.670 55.300 0.049 0.000 1.160 455 M CB 0.184 32.805 32.600 0.036 0.000 1.491 455 M HN -0.084 nan 8.290 nan 0.000 0.459 456 T N 2.711 117.297 114.554 0.054 0.000 2.794 456 T HA 0.283 4.633 4.350 -0.001 0.000 0.296 456 T C 0.869 175.581 174.700 0.020 0.000 0.949 456 T CA -0.351 61.772 62.100 0.038 0.000 1.101 456 T CB 0.764 69.651 68.868 0.031 0.000 0.905 456 T HN 0.720 nan 8.240 nan 0.000 0.516 457 R N 2.112 122.620 120.500 0.013 0.000 2.254 457 R HA 0.170 4.509 4.340 -0.001 0.000 0.193 457 R C 0.257 176.553 176.300 -0.006 0.000 0.929 457 R CA 0.071 56.175 56.100 0.007 0.000 1.038 457 R CB 0.371 30.677 30.300 0.010 0.000 1.009 457 R HN 0.377 nan 8.270 nan 0.000 0.512 458 N N 1.219 119.908 118.700 -0.018 0.000 2.589 458 N HA 0.156 4.895 4.740 -0.001 0.000 0.232 458 N C -1.244 174.226 175.510 -0.066 0.000 1.015 458 N CA 0.031 53.057 53.050 -0.041 0.000 0.931 458 N CB 1.924 40.382 38.487 -0.049 0.000 1.150 458 N HN -0.154 nan 8.380 nan 0.000 0.512 459 V N 3.377 123.256 119.914 -0.058 0.000 2.394 459 V HA 0.360 4.480 4.120 -0.001 0.000 0.282 459 V C 0.633 176.670 176.094 -0.094 0.000 1.031 459 V CA -0.906 61.356 62.300 -0.064 0.000 0.881 459 V CB 1.318 33.124 31.823 -0.027 0.000 0.982 459 V HN 0.368 nan 8.190 nan 0.000 0.451 460 I N 5.259 125.749 120.570 -0.133 0.000 2.598 460 I HA 0.252 4.422 4.170 -0.001 0.000 0.284 460 I C 1.015 177.098 176.117 -0.057 0.000 1.140 460 I CA 1.032 62.254 61.300 -0.130 0.000 1.420 460 I CB 0.965 38.865 38.000 -0.166 0.000 1.387 460 I HN 0.915 nan 8.210 nan 0.000 0.553 461 T N 3.111 117.645 114.554 -0.034 0.000 2.949 461 T HA 0.953 5.302 4.350 -0.001 0.000 0.287 461 T C -0.464 174.244 174.700 0.013 0.000 1.034 461 T CA -0.867 61.229 62.100 -0.006 0.000 1.018 461 T CB 1.891 70.763 68.868 0.007 0.000 1.135 461 T HN 0.692 nan 8.240 nan 0.000 0.532 462 A N 0.480 123.314 122.820 0.024 0.000 2.435 462 A HA 0.647 4.967 4.320 -0.001 0.000 0.304 462 A C -0.813 176.817 177.584 0.076 0.000 1.064 462 A CA -0.844 51.224 52.037 0.051 0.000 0.727 462 A CB 1.143 20.162 19.000 0.031 0.000 1.284 462 A HN 1.041 nan 8.150 nan 0.000 0.415 463 H N 0.858 119.935 119.070 0.011 0.000 2.481 463 H HA 0.209 4.765 4.556 -0.001 0.000 0.339 463 H C 0.825 176.160 175.328 0.011 0.000 1.131 463 H CA 0.436 56.491 56.048 0.012 0.000 1.301 463 H CB 1.501 31.272 29.762 0.014 0.000 1.476 463 H HN 0.906 nan 8.280 nan 0.000 0.529 464 E N 2.107 121.998 120.200 -0.516 0.000 2.274 464 E HA -0.127 4.223 4.350 -0.001 0.000 0.194 464 E C 0.118 176.653 176.600 -0.109 0.000 0.996 464 E CA 0.783 57.025 56.400 -0.262 0.000 0.840 464 E CB 0.241 29.789 29.700 -0.252 0.000 0.772 464 E HN 0.517 nan 8.360 nan 0.000 0.491 465 D N 1.218 121.629 120.400 0.019 0.000 2.349 465 D HA 0.016 4.655 4.640 -0.001 0.000 0.215 465 D C 0.081 176.482 176.300 0.167 0.000 1.016 465 D CA 0.273 54.375 54.000 0.171 0.000 0.870 465 D CB 0.048 41.020 40.800 0.286 0.000 0.917 465 D HN 0.282 nan 8.370 nan 0.000 0.524 466 E N 1.824 122.136 120.200 0.188 0.000 2.392 466 E HA 0.060 4.410 4.350 -0.001 0.000 0.264 466 E C -2.275 174.360 176.600 0.059 0.000 1.024 466 E CA -1.505 54.977 56.400 0.137 0.000 0.903 466 E CB 1.029 30.816 29.700 0.146 0.000 0.963 466 E HN -0.001 nan 8.360 nan 0.000 0.432 467 P HA -0.006 nan 4.420 nan 0.000 0.282 467 P C 0.663 177.913 177.300 -0.083 0.000 1.249 467 P CA -0.169 62.879 63.100 -0.087 0.000 0.806 467 P CB 1.228 32.779 31.700 -0.249 0.000 0.984 468 V N 2.364 122.233 119.914 -0.076 0.000 2.233 468 V HA -0.259 3.861 4.120 -0.001 0.000 0.247 468 V C 2.355 178.420 176.094 -0.049 0.000 1.050 468 V CA 2.664 64.936 62.300 -0.047 0.000 1.010 468 V CB -1.301 30.497 31.823 -0.041 0.000 0.637 468 V HN 0.659 nan 8.190 nan 0.000 0.444 469 D N -0.844 119.499 120.400 -0.096 0.000 2.158 469 D HA -0.287 4.352 4.640 -0.001 0.000 0.197 469 D C 1.814 178.123 176.300 0.015 0.000 0.995 469 D CA 1.871 55.828 54.000 -0.071 0.000 0.846 469 D CB -0.620 40.119 40.800 -0.102 0.000 0.941 469 D HN 0.523 nan 8.370 nan 0.000 0.456 470 H N 0.766 119.831 119.070 -0.009 0.000 2.321 470 H HA -0.031 4.525 4.556 -0.001 0.000 0.300 470 H C 2.616 177.948 175.328 0.007 0.000 1.087 470 H CA 1.008 57.056 56.048 -0.001 0.000 1.319 470 H CB -0.671 29.096 29.762 0.007 0.000 1.379 470 H HN 0.096 nan 8.280 nan 0.000 0.501 471 V N 1.195 121.190 119.914 0.135 0.000 2.282 471 V HA -0.292 3.827 4.120 -0.001 0.000 0.249 471 V C 2.776 178.902 176.094 0.054 0.000 1.057 471 V CA 1.798 64.145 62.300 0.078 0.000 1.032 471 V CB -1.202 30.648 31.823 0.044 0.000 0.645 471 V HN 0.515 nan 8.190 nan 0.000 0.447 472 A N -0.022 122.818 122.820 0.034 0.000 1.902 472 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 472 A C 2.176 179.773 177.584 0.021 0.000 1.181 472 A CA 2.091 54.138 52.037 0.016 0.000 0.623 472 A CB -0.562 18.435 19.000 -0.006 0.000 0.818 472 A HN 0.532 nan 8.150 nan 0.000 0.443 473 I N -0.764 119.827 120.570 0.035 0.000 2.179 473 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 473 I C 2.550 178.676 176.117 0.014 0.000 1.088 473 I CA 1.779 63.092 61.300 0.021 0.000 1.357 473 I CB -0.412 37.613 38.000 0.041 0.000 1.051 473 I HN 0.288 nan 8.210 nan 0.000 0.409 474 K N 0.532 120.963 120.400 0.052 0.000 2.044 474 K HA -0.203 4.117 4.320 -0.001 0.000 0.210 474 K C 2.248 178.923 176.600 0.125 0.000 1.049 474 K CA 1.762 58.107 56.287 0.097 0.000 0.927 474 K CB -0.138 32.444 32.500 0.137 0.000 0.713 474 K HN 0.255 nan 8.250 nan 0.000 0.443 475 M N 0.353 120.006 119.600 0.088 0.000 2.080 475 M HA -0.179 4.300 4.480 -0.001 0.000 0.260 475 M C 2.333 178.662 176.300 0.048 0.000 1.068 475 M CA 1.999 57.346 55.300 0.078 0.000 1.109 475 M CB -0.509 32.113 32.600 0.037 0.000 1.342 475 M HN 0.168 nan 8.290 nan 0.000 0.405 476 S N 0.356 116.061 115.700 0.009 0.000 2.399 476 S HA -0.168 4.301 4.470 -0.001 0.000 0.231 476 S C 1.766 176.328 174.600 -0.063 0.000 1.022 476 S CA 1.415 59.603 58.200 -0.021 0.000 0.983 476 S CB -0.544 62.641 63.200 -0.025 0.000 0.803 476 S HN 0.445 nan 8.310 nan 0.000 0.480 477 K N 0.809 121.141 120.400 -0.113 0.000 2.009 477 K HA -0.148 4.172 4.320 -0.001 0.000 0.210 477 K C 1.252 177.632 176.600 -0.367 0.000 1.049 477 K CA 1.585 57.702 56.287 -0.282 0.000 0.929 477 K CB -0.321 31.922 32.500 -0.428 0.000 0.714 477 K HN 0.466 nan 8.250 nan 0.000 0.440 478 Y N 0.122 120.403 120.300 -0.032 0.000 2.466 478 Y HA 0.171 4.720 4.550 -0.001 0.000 0.272 478 Y C 0.122 175.987 175.900 -0.058 0.000 1.169 478 Y CA 0.197 58.273 58.100 -0.040 0.000 1.285 478 Y CB -0.029 38.411 38.460 -0.035 0.000 1.078 478 Y HN 0.267 nan 8.280 nan 0.000 0.523 479 N N 0.688 119.410 118.700 0.037 0.000 2.780 479 N HA -0.182 4.558 4.740 -0.001 0.000 0.247 479 N C -0.645 174.844 175.510 -0.035 0.000 1.076 479 N CA 0.770 53.809 53.050 -0.018 0.000 0.688 479 N CB -1.247 37.213 38.487 -0.046 0.000 0.957 479 N HN 0.561 nan 8.380 nan 0.000 0.551 480 I N -5.173 115.401 120.570 0.006 0.000 3.436 480 I HA 0.716 4.885 4.170 -0.001 0.000 0.296 480 I C 0.836 176.967 176.117 0.024 0.000 1.143 480 I CA -0.399 60.898 61.300 -0.004 0.000 1.009 480 I CB 2.011 40.025 38.000 0.024 0.000 1.301 480 I HN 0.017 nan 8.210 nan 0.000 0.503 481 S N -0.906 114.837 115.700 0.073 0.000 2.684 481 S HA 0.455 4.924 4.470 -0.001 0.000 0.268 481 S C 0.435 175.029 174.600 -0.011 0.000 1.075 481 S CA 0.014 58.265 58.200 0.084 0.000 1.184 481 S CB 0.694 63.976 63.200 0.137 0.000 1.129 481 S HN 1.079 nan 8.310 nan 0.000 0.630 482 G N 1.561 110.321 108.800 -0.067 0.000 2.563 482 G HA2 0.659 4.619 3.960 -0.001 0.000 0.302 482 G HA3 0.659 4.619 3.960 -0.001 0.000 0.302 482 G C -1.222 173.557 174.900 -0.201 0.000 1.301 482 G CA -0.746 44.036 45.100 -0.531 0.000 0.965 482 G HN 0.882 nan 8.290 nan 0.000 0.480 483 V N -0.969 118.837 119.914 -0.181 0.000 2.668 483 V HA 0.715 4.835 4.120 -0.001 0.000 0.304 483 V C -2.852 173.198 176.094 -0.073 0.000 1.071 483 V CA -2.648 59.603 62.300 -0.081 0.000 0.894 483 V CB 2.077 33.875 31.823 -0.042 0.000 1.008 483 V HN 0.544 nan 8.190 nan 0.000 0.425 484 P HA 0.179 nan 4.420 nan 0.000 0.266 484 P C -0.364 176.923 177.300 -0.022 0.000 1.195 484 P CA 0.154 63.238 63.100 -0.027 0.000 0.768 484 P CB 0.796 32.491 31.700 -0.008 0.000 0.838 485 V N 4.297 124.196 119.914 -0.025 0.000 2.350 485 V HA 0.245 4.365 4.120 -0.001 0.000 0.276 485 V C 0.467 176.555 176.094 -0.010 0.000 1.028 485 V CA -0.483 61.803 62.300 -0.023 0.000 0.860 485 V CB 1.245 33.041 31.823 -0.045 0.000 0.990 485 V HN 0.377 nan 8.190 nan 0.000 0.453 486 V N 2.090 122.013 119.914 0.014 0.000 2.547 486 V HA 0.736 4.856 4.120 -0.001 0.000 0.299 486 V C -0.034 176.100 176.094 0.067 0.000 1.040 486 V CA -0.830 61.495 62.300 0.040 0.000 0.913 486 V CB 1.773 33.627 31.823 0.053 0.000 0.992 486 V HN 0.805 nan 8.190 nan 0.000 0.449 487 D N 1.901 122.352 120.400 0.085 0.000 2.425 487 D HA 0.119 4.759 4.640 -0.001 0.000 0.274 487 D C 0.569 176.972 176.300 0.171 0.000 1.242 487 D CA -0.241 53.837 54.000 0.130 0.000 1.060 487 D CB 0.278 41.166 40.800 0.146 0.000 1.112 487 D HN 0.486 nan 8.370 nan 0.000 0.561 488 D N -1.732 118.769 120.400 0.168 0.000 2.350 488 D HA -0.108 4.532 4.640 -0.001 0.000 0.216 488 D C 0.776 177.018 176.300 -0.096 0.000 0.968 488 D CA 0.835 54.844 54.000 0.016 0.000 0.894 488 D CB -0.220 40.532 40.800 -0.080 0.000 0.909 488 D HN 0.414 nan 8.370 nan 0.000 0.520 489 Y N 0.179 120.504 120.300 0.042 0.000 2.493 489 Y HA 0.209 4.758 4.550 -0.001 0.000 0.275 489 Y C 0.346 176.269 175.900 0.038 0.000 1.183 489 Y CA -0.304 57.817 58.100 0.035 0.000 1.258 489 Y CB 0.166 38.646 38.460 0.033 0.000 1.108 489 Y HN -0.241 nan 8.280 nan 0.000 0.521 490 R N 0.282 120.873 120.500 0.152 0.000 3.525 490 R HA -0.215 4.125 4.340 -0.001 0.000 0.276 490 R C -0.565 175.799 176.300 0.108 0.000 1.116 490 R CA 0.439 56.603 56.100 0.106 0.000 0.745 490 R CB -2.117 28.229 30.300 0.076 0.000 1.185 490 R HN 0.376 nan 8.270 nan 0.000 0.454 491 R N 0.649 121.225 120.500 0.126 0.000 2.368 491 R HA 0.341 4.681 4.340 -0.001 0.000 0.302 491 R C 0.323 176.655 176.300 0.053 0.000 1.002 491 R CA -0.707 55.444 56.100 0.086 0.000 0.929 491 R CB 1.549 31.895 30.300 0.077 0.000 1.073 491 R HN -0.099 nan 8.270 nan 0.000 0.464 492 V N 4.632 124.564 119.914 0.030 0.000 2.421 492 V HA -0.013 4.107 4.120 -0.001 0.000 0.271 492 V C 1.141 177.234 176.094 -0.001 0.000 1.031 492 V CA 0.170 62.476 62.300 0.009 0.000 1.032 492 V CB 0.840 32.661 31.823 -0.003 0.000 1.009 492 V HN 0.711 nan 8.190 nan 0.000 0.477 493 V N 1.942 121.852 119.914 -0.007 0.000 3.276 493 V HA 0.868 4.988 4.120 -0.001 0.000 0.319 493 V C 0.611 176.688 176.094 -0.028 0.000 1.427 493 V CA 0.566 62.856 62.300 -0.017 0.000 1.102 493 V CB -0.207 31.607 31.823 -0.015 0.000 1.020 493 V HN 1.093 nan 8.190 nan 0.000 0.456 494 G N -0.055 108.728 108.800 -0.030 0.000 2.345 494 G HA2 0.472 4.432 3.960 -0.001 0.000 0.285 494 G HA3 0.472 4.432 3.960 -0.001 0.000 0.285 494 G C -1.880 172.997 174.900 -0.037 0.000 1.297 494 G CA -0.028 45.051 45.100 -0.035 0.000 0.875 494 G HN 0.800 nan 8.290 nan 0.000 0.506 495 I N -1.033 119.511 120.570 -0.044 0.000 2.828 495 I HA 0.629 4.798 4.170 -0.001 0.000 0.295 495 I C -1.463 174.613 176.117 -0.069 0.000 1.459 495 I CA -0.882 60.383 61.300 -0.059 0.000 1.015 495 I CB 2.077 40.041 38.000 -0.060 0.000 1.345 495 I HN 0.588 nan 8.210 nan 0.000 0.449 496 V N 5.338 125.200 119.914 -0.087 0.000 2.555 496 V HA 0.711 4.830 4.120 -0.001 0.000 0.302 496 V C 0.097 176.106 176.094 -0.141 0.000 1.038 496 V CA -0.085 62.165 62.300 -0.084 0.000 0.887 496 V CB 2.100 33.891 31.823 -0.054 0.000 0.991 496 V HN 0.878 nan 8.190 nan 0.000 0.434 497 T N -0.052 114.426 114.554 -0.127 0.000 2.883 497 T HA 0.358 4.708 4.350 -0.001 0.000 0.284 497 T C 1.098 175.760 174.700 -0.063 0.000 1.041 497 T CA 0.149 62.149 62.100 -0.168 0.000 1.007 497 T CB 1.633 70.402 68.868 -0.165 0.000 1.220 497 T HN 0.649 nan 8.240 nan 0.000 0.552 498 S N -0.631 115.053 115.700 -0.026 0.000 2.461 498 S HA -0.003 4.466 4.470 -0.001 0.000 0.228 498 S C 1.513 176.130 174.600 0.029 0.000 1.005 498 S CA 0.563 58.769 58.200 0.011 0.000 0.942 498 S CB -0.645 62.572 63.200 0.028 0.000 0.776 498 S HN 0.747 nan 8.310 nan 0.000 0.514 499 E N 1.782 122.001 120.200 0.033 0.000 2.153 499 E HA -0.087 4.263 4.350 -0.001 0.000 0.194 499 E C 1.503 178.121 176.600 0.030 0.000 0.988 499 E CA 1.301 57.724 56.400 0.038 0.000 0.811 499 E CB -0.134 29.590 29.700 0.040 0.000 0.746 499 E HN 0.523 nan 8.360 nan 0.000 0.466 500 D N 0.136 120.546 120.400 0.016 0.000 2.097 500 D HA -0.112 4.528 4.640 -0.001 0.000 0.197 500 D C 1.908 178.221 176.300 0.022 0.000 0.984 500 D CA 0.832 54.839 54.000 0.012 0.000 0.826 500 D CB -0.031 40.765 40.800 -0.006 0.000 0.973 500 D HN 0.203 nan 8.370 nan 0.000 0.460 501 I N 0.703 121.286 120.570 0.021 0.000 2.361 501 I HA -0.170 4.000 4.170 -0.001 0.000 0.251 501 I C 2.327 178.487 176.117 0.072 0.000 1.133 501 I CA 0.710 62.029 61.300 0.031 0.000 1.413 501 I CB -0.709 37.300 38.000 0.016 0.000 1.073 501 I HN -0.129 nan 8.210 nan 0.000 0.424 502 S N 0.708 116.455 115.700 0.078 0.000 2.368 502 S HA -0.181 4.288 4.470 -0.001 0.000 0.224 502 S C 2.130 176.795 174.600 0.108 0.000 1.029 502 S CA 1.368 59.637 58.200 0.115 0.000 0.988 502 S CB -0.278 62.971 63.200 0.081 0.000 0.838 502 S HN 0.399 nan 8.310 nan 0.000 0.462 503 R N 1.036 121.575 120.500 0.066 0.000 2.091 503 R HA -0.033 4.306 4.340 -0.001 0.000 0.238 503 R C 2.276 178.616 176.300 0.066 0.000 1.136 503 R CA 1.295 57.423 56.100 0.047 0.000 0.959 503 R CB -0.539 29.779 30.300 0.031 0.000 0.856 503 R HN 0.353 nan 8.270 nan 0.000 0.437 504 L N 0.165 121.435 121.223 0.078 0.000 2.013 504 L HA -0.168 4.172 4.340 -0.001 0.000 0.212 504 L C 0.846 177.818 176.870 0.170 0.000 1.073 504 L CA 0.752 55.645 54.840 0.089 0.000 0.753 504 L CB -0.321 41.776 42.059 0.064 0.000 0.890 504 L HN 0.217 nan 8.230 nan 0.000 0.432 505 F N 1.901 121.848 119.950 -0.005 0.000 2.604 505 F HA 0.357 4.884 4.527 -0.001 0.000 0.337 505 F C 0.829 176.628 175.800 -0.002 0.000 1.294 505 F CA 0.375 58.372 58.000 -0.004 0.000 1.066 505 F CB -1.498 37.501 39.000 -0.003 0.000 1.391 505 F HN 0.226 nan 8.300 nan 0.000 0.652 506 G N 0.000 108.845 108.800 0.075 0.000 5.446 506 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 506 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 506 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 506 G HN 0.000 nan 8.290 nan 0.000 0.925