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_B 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 0.000 174.706 174.700 0.010 0.000 1.109 388 T CA 0.000 62.120 62.100 0.034 0.000 1.349 388 T CB 0.000 68.930 68.868 0.104 0.000 0.612 389 L N 2.684 123.909 121.223 0.002 0.000 2.421 389 L HA 0.479 4.842 4.340 0.038 0.000 0.263 389 L C 2.028 178.904 176.870 0.010 0.000 1.122 389 L CA -0.143 54.694 54.840 -0.005 0.000 0.804 389 L CB 0.654 42.712 42.059 -0.002 0.000 1.150 389 L HN 0.555 nan 8.230 nan 0.000 0.457 390 V N 1.886 121.806 119.914 0.010 0.000 2.278 390 V HA -0.343 3.800 4.120 0.038 0.000 0.251 390 V C 2.267 178.358 176.094 -0.006 0.000 1.062 390 V CA 2.395 64.701 62.300 0.010 0.000 1.038 390 V CB -0.873 30.954 31.823 0.006 0.000 0.646 390 V HN 0.995 nan 8.190 nan 0.000 0.447 391 K N 0.073 120.464 120.400 -0.016 0.000 2.281 391 K HA -0.211 4.132 4.320 0.038 0.000 0.203 391 K C 1.361 177.951 176.600 -0.017 0.000 1.046 391 K CA 2.041 58.313 56.287 -0.026 0.000 0.938 391 K CB -0.392 32.089 32.500 -0.030 0.000 0.737 391 K HN 0.407 nan 8.250 nan 0.000 0.458 392 D N 1.178 121.574 120.400 -0.007 0.000 2.347 392 D HA -0.027 4.636 4.640 0.038 0.000 0.215 392 D C 1.752 178.048 176.300 -0.008 0.000 0.976 392 D CA 1.004 55.001 54.000 -0.005 0.000 0.884 392 D CB 0.127 40.930 40.800 0.004 0.000 0.915 392 D HN 0.644 nan 8.370 nan 0.000 0.526 393 I N -2.963 117.602 120.570 -0.007 0.000 4.139 393 I HA 0.178 4.371 4.170 0.038 0.000 0.335 393 I C 0.155 176.259 176.117 -0.022 0.000 1.327 393 I CA -0.267 61.023 61.300 -0.017 0.000 1.112 393 I CB 0.212 38.206 38.000 -0.010 0.000 1.058 393 I HN -0.295 nan 8.210 nan 0.000 0.396 394 L N 2.612 123.823 121.223 -0.021 0.000 2.410 394 L HA 0.175 4.538 4.340 0.038 0.000 0.273 394 L C 1.103 177.958 176.870 -0.025 0.000 1.144 394 L CA 0.133 54.958 54.840 -0.025 0.000 0.863 394 L CB 1.116 43.157 42.059 -0.031 0.000 1.140 394 L HN 0.438 nan 8.230 nan 0.000 0.463 395 S N 1.581 117.267 115.700 -0.024 0.000 2.701 395 S HA 0.213 4.706 4.470 0.038 0.000 0.242 395 S C -0.078 174.511 174.600 -0.018 0.000 1.025 395 S CA -0.583 57.604 58.200 -0.021 0.000 1.016 395 S CB 0.235 63.422 63.200 -0.021 0.000 0.977 395 S HN 0.719 nan 8.310 nan 0.000 0.546 396 K N 0.317 120.704 120.400 -0.022 0.000 2.579 396 K HA 0.607 4.950 4.320 0.038 0.000 0.284 396 K C -3.364 173.217 176.600 -0.032 0.000 0.990 396 K CA -1.691 54.583 56.287 -0.022 0.000 0.880 396 K CB 0.064 32.553 32.500 -0.018 0.000 1.488 396 K HN -0.059 nan 8.250 nan 0.000 0.425 397 P HA 0.227 nan 4.420 nan 0.000 0.272 397 P C -2.426 174.836 177.300 -0.064 0.000 1.240 397 P CA -0.896 62.176 63.100 -0.045 0.000 0.791 397 P CB -0.461 31.214 31.700 -0.042 0.000 0.978 398 P HA 0.252 nan 4.420 nan 0.000 0.269 398 P C -0.502 176.735 177.300 -0.105 0.000 1.215 398 P CA 0.255 63.312 63.100 -0.071 0.000 0.780 398 P CB 0.667 32.333 31.700 -0.057 0.000 0.898 399 I N 1.524 122.023 120.570 -0.118 0.000 2.439 399 I HA 0.320 4.513 4.170 0.038 0.000 0.285 399 I C 0.490 176.545 176.117 -0.104 0.000 1.021 399 I CA -0.304 60.897 61.300 -0.165 0.000 1.091 399 I CB 2.065 39.899 38.000 -0.276 0.000 1.242 399 I HN 0.410 nan 8.210 nan 0.000 0.439 400 T N 2.405 116.898 114.554 -0.101 0.000 2.838 400 T HA 0.939 5.312 4.350 0.038 0.000 0.292 400 T C -0.752 173.881 174.700 -0.112 0.000 1.113 400 T CA -0.890 61.156 62.100 -0.089 0.000 1.008 400 T CB 2.463 71.274 68.868 -0.095 0.000 1.259 400 T HN 0.658 nan 8.240 nan 0.000 0.520 401 A N 0.476 123.230 122.820 -0.110 0.000 2.539 401 A HA 0.723 5.066 4.320 0.038 0.000 0.296 401 A C -0.921 176.591 177.584 -0.120 0.000 1.073 401 A CA -0.890 51.076 52.037 -0.118 0.000 0.700 401 A CB 0.964 19.948 19.000 -0.027 0.000 1.296 401 A HN 0.929 nan 8.150 nan 0.000 0.405 402 H N 0.988 120.067 119.070 0.015 0.000 2.551 402 H HA 0.243 4.826 4.556 0.045 0.000 0.358 402 H C 1.643 176.980 175.328 0.014 0.000 1.151 402 H CA 0.629 56.685 56.048 0.014 0.000 1.374 402 H CB 1.598 31.365 29.762 0.009 0.000 1.473 402 H HN 0.802 nan 8.280 nan 0.000 0.574 403 S N 0.808 116.607 115.700 0.166 0.000 2.474 403 S HA -0.161 4.331 4.470 0.038 0.000 0.235 403 S C 1.092 175.730 174.600 0.063 0.000 0.997 403 S CA 1.058 59.311 58.200 0.087 0.000 0.949 403 S CB -0.521 62.720 63.200 0.068 0.000 0.766 403 S HN 0.793 nan 8.310 nan 0.000 0.517 404 N N 1.486 120.225 118.700 0.066 0.000 2.398 404 N HA 0.133 4.896 4.740 0.038 0.000 0.188 404 N C 0.754 176.287 175.510 0.039 0.000 1.122 404 N CA -0.208 52.864 53.050 0.037 0.000 0.866 404 N CB -0.499 37.995 38.487 0.012 0.000 0.970 404 N HN 0.726 nan 8.380 nan 0.000 0.462 405 I N -0.412 120.192 120.570 0.056 0.000 2.779 405 I HA 0.202 4.395 4.170 0.038 0.000 0.285 405 I C 0.614 176.747 176.117 0.027 0.000 1.134 405 I CA -1.043 60.283 61.300 0.044 0.000 1.398 405 I CB 0.948 38.979 38.000 0.052 0.000 1.404 405 I HN 0.015 nan 8.210 nan 0.000 0.587 406 S N 5.089 120.800 115.700 0.019 0.000 2.593 406 S HA 0.222 4.715 4.470 0.038 0.000 0.269 406 S C 1.207 175.811 174.600 0.007 0.000 1.334 406 S CA -0.746 57.459 58.200 0.010 0.000 1.015 406 S CB 1.080 64.284 63.200 0.006 0.000 0.912 406 S HN 0.627 nan 8.310 nan 0.000 0.541 407 I N 1.097 121.666 120.570 -0.001 0.000 2.208 407 I HA -0.202 3.991 4.170 0.038 0.000 0.245 407 I C 2.410 178.523 176.117 -0.006 0.000 1.097 407 I CA 1.772 63.068 61.300 -0.008 0.000 1.363 407 I CB -1.512 36.476 38.000 -0.020 0.000 1.051 407 I HN 0.836 nan 8.210 nan 0.000 0.413 408 M N 0.353 119.950 119.600 -0.006 0.000 2.117 408 M HA -0.212 4.291 4.480 0.038 0.000 0.262 408 M C 2.144 178.445 176.300 0.002 0.000 1.065 408 M CA 1.752 57.049 55.300 -0.005 0.000 1.114 408 M CB -0.112 32.485 32.600 -0.005 0.000 1.361 408 M HN 0.114 nan 8.290 nan 0.000 0.408 409 E N 0.439 120.643 120.200 0.007 0.000 2.106 409 E HA -0.130 4.243 4.350 0.038 0.000 0.192 409 E C 2.003 178.614 176.600 0.018 0.000 0.984 409 E CA 1.429 57.837 56.400 0.013 0.000 0.806 409 E CB -0.412 29.299 29.700 0.018 0.000 0.750 409 E HN 0.643 nan 8.360 nan 0.000 0.458 410 A N 1.510 124.340 122.820 0.017 0.000 1.898 410 A HA -0.069 4.274 4.320 0.038 0.000 0.216 410 A C 2.440 180.035 177.584 0.019 0.000 1.181 410 A CA 1.980 54.029 52.037 0.020 0.000 0.620 410 A CB -0.589 18.421 19.000 0.016 0.000 0.819 410 A HN 0.263 nan 8.150 nan 0.000 0.442 411 A N -0.062 122.763 122.820 0.009 0.000 1.908 411 A HA -0.199 4.144 4.320 0.038 0.000 0.218 411 A C 2.095 179.685 177.584 0.010 0.000 1.181 411 A CA 1.904 53.945 52.037 0.006 0.000 0.627 411 A CB -0.472 18.525 19.000 -0.005 0.000 0.818 411 A HN 0.556 nan 8.150 nan 0.000 0.445 412 K N -0.517 119.889 120.400 0.009 0.000 2.103 412 K HA -0.088 4.255 4.320 0.038 0.000 0.207 412 K C 1.767 178.376 176.600 0.015 0.000 1.048 412 K CA 1.545 57.835 56.287 0.004 0.000 0.930 412 K CB -0.381 32.120 32.500 0.001 0.000 0.716 412 K HN 0.577 nan 8.250 nan 0.000 0.444 413 I N 1.124 121.721 120.570 0.045 0.000 2.252 413 I HA -0.287 3.906 4.170 0.038 0.000 0.245 413 I C 2.183 178.378 176.117 0.130 0.000 1.102 413 I CA 1.143 62.509 61.300 0.110 0.000 1.385 413 I CB -0.310 37.755 38.000 0.108 0.000 1.064 413 I HN 0.116 nan 8.210 nan 0.000 0.414 414 L N 0.276 121.543 121.223 0.074 0.000 2.012 414 L HA -0.238 4.125 4.340 0.038 0.000 0.210 414 L C 2.572 179.474 176.870 0.053 0.000 1.073 414 L CA 1.229 56.108 54.840 0.065 0.000 0.748 414 L CB -0.560 41.519 42.059 0.033 0.000 0.891 414 L HN 0.243 nan 8.230 nan 0.000 0.431 415 I N 0.135 120.719 120.570 0.023 0.000 2.286 415 I HA -0.249 3.943 4.170 0.038 0.000 0.245 415 I C 2.535 178.636 176.117 -0.026 0.000 1.104 415 I CA 1.380 62.681 61.300 0.002 0.000 1.397 415 I CB -1.059 36.936 38.000 -0.008 0.000 1.072 415 I HN 0.296 nan 8.210 nan 0.000 0.417 416 K N 0.507 120.866 120.400 -0.069 0.000 2.063 416 K HA -0.205 4.138 4.320 0.038 0.000 0.208 416 K C 1.733 178.169 176.600 -0.273 0.000 1.048 416 K CA 1.740 57.907 56.287 -0.200 0.000 0.928 416 K CB -0.108 32.210 32.500 -0.304 0.000 0.713 416 K HN 0.410 nan 8.250 nan 0.000 0.442 417 H N -0.728 118.345 119.070 0.005 0.000 2.586 417 H HA 0.191 4.775 4.556 0.048 0.000 0.273 417 H C -0.350 174.985 175.328 0.012 0.000 0.997 417 H CA 0.166 56.219 56.048 0.008 0.000 1.177 417 H CB 0.302 30.069 29.762 0.008 0.000 1.471 417 H HN 0.296 nan 8.280 nan 0.000 0.538 418 N N 1.287 120.039 118.700 0.087 0.000 2.714 418 N HA -0.169 4.593 4.740 0.038 0.000 0.253 418 N C -0.789 174.768 175.510 0.077 0.000 1.024 418 N CA 0.426 53.513 53.050 0.062 0.000 0.726 418 N CB -0.937 37.576 38.487 0.044 0.000 0.908 418 N HN 0.529 nan 8.380 nan 0.000 0.542 419 I N -2.812 117.811 120.570 0.087 0.000 2.740 419 I HA 0.452 4.645 4.170 0.038 0.000 0.303 419 I C 0.543 176.690 176.117 0.051 0.000 1.044 419 I CA -0.977 60.374 61.300 0.086 0.000 1.064 419 I CB 1.802 39.860 38.000 0.097 0.000 1.249 419 I HN -0.142 nan 8.210 nan 0.000 0.433 420 N N 0.887 119.605 118.700 0.031 0.000 2.187 420 N HA 0.219 4.982 4.740 0.038 0.000 0.212 420 N C -1.094 174.214 175.510 -0.336 0.000 1.152 420 N CA -0.152 52.822 53.050 -0.127 0.000 0.872 420 N CB 0.159 38.537 38.487 -0.182 0.000 1.025 420 N HN 0.727 nan 8.380 nan 0.000 0.514 421 H N -0.546 118.545 119.070 0.036 0.000 2.744 421 H HA 0.479 5.035 4.556 -0.000 0.000 0.339 421 H C -1.466 173.872 175.328 0.017 0.000 1.004 421 H CA -0.659 55.407 56.048 0.029 0.000 1.257 421 H CB 1.780 31.556 29.762 0.023 0.000 1.552 421 H HN -0.072 nan 8.280 nan 0.000 0.522 422 L N 5.365 126.654 121.223 0.111 0.000 2.388 422 L HA 0.495 4.858 4.340 0.038 0.000 0.267 422 L C -2.860 174.039 176.870 0.049 0.000 0.995 422 L CA -2.119 52.757 54.840 0.059 0.000 0.864 422 L CB 1.200 43.281 42.059 0.037 0.000 1.216 422 L HN 0.376 nan 8.230 nan 0.000 0.430 423 P HA 0.175 nan 4.420 nan 0.000 0.268 423 P C -0.825 176.481 177.300 0.010 0.000 1.204 423 P CA 0.061 63.175 63.100 0.024 0.000 0.768 423 P CB 0.463 32.168 31.700 0.008 0.000 0.842 424 I N 3.919 124.502 120.570 0.021 0.000 2.359 424 I HA 0.361 4.554 4.170 0.038 0.000 0.294 424 I C 0.522 176.660 176.117 0.036 0.000 0.987 424 I CA -0.734 60.581 61.300 0.025 0.000 1.225 424 I CB 1.215 39.238 38.000 0.039 0.000 1.366 424 I HN 0.146 nan 8.210 nan 0.000 0.466 425 V N 2.410 122.351 119.914 0.046 0.000 3.074 425 V HA 0.749 4.892 4.120 0.038 0.000 0.314 425 V C -0.554 175.665 176.094 0.208 0.000 1.117 425 V CA -0.853 61.500 62.300 0.087 0.000 1.014 425 V CB 2.142 33.990 31.823 0.042 0.000 1.057 425 V HN 0.751 nan 8.190 nan 0.000 0.438 426 D N 1.176 121.693 120.400 0.196 0.000 2.511 426 D HA 0.219 4.882 4.640 0.038 0.000 0.276 426 D C 1.103 177.530 176.300 0.212 0.000 1.220 426 D CA 0.175 54.291 54.000 0.194 0.000 1.077 426 D CB 0.311 41.192 40.800 0.135 0.000 1.126 426 D HN 0.697 nan 8.370 nan 0.000 0.583 427 E N -0.450 119.766 120.200 0.026 0.000 2.265 427 E HA -0.252 4.121 4.350 0.038 0.000 0.196 427 E C 1.122 177.667 176.600 -0.091 0.000 0.996 427 E CA 1.316 57.643 56.400 -0.120 0.000 0.832 427 E CB -0.686 28.870 29.700 -0.239 0.000 0.756 427 E HN 0.587 nan 8.360 nan 0.000 0.491 428 H N 0.127 119.229 119.070 0.053 0.000 2.548 428 H HA 0.190 4.767 4.556 0.035 0.000 0.265 428 H C 1.064 176.439 175.328 0.077 0.000 0.969 428 H CA 0.752 56.828 56.048 0.047 0.000 1.155 428 H CB 0.684 30.453 29.762 0.011 0.000 1.394 428 H HN 0.466 nan 8.280 nan 0.000 0.570 429 G N 1.615 110.537 108.800 0.203 0.000 2.157 429 G HA2 -0.287 3.696 3.960 0.038 0.000 0.248 429 G HA3 -0.287 3.696 3.960 0.038 0.000 0.248 429 G C 0.391 175.365 174.900 0.124 0.000 0.979 429 G CA 0.274 45.461 45.100 0.144 0.000 0.650 429 G HN 0.398 nan 8.290 nan 0.000 0.529 430 K N 0.476 120.960 120.400 0.140 0.000 2.368 430 K HA 0.471 4.814 4.320 0.038 0.000 0.282 430 K C 0.686 177.333 176.600 0.077 0.000 1.035 430 K CA -0.876 55.470 56.287 0.099 0.000 0.973 430 K CB 0.404 32.951 32.500 0.077 0.000 0.957 430 K HN 0.240 nan 8.250 nan 0.000 0.474 431 L N 6.146 127.403 121.223 0.057 0.000 2.513 431 L HA -0.044 4.319 4.340 0.038 0.000 0.272 431 L C 0.493 177.387 176.870 0.040 0.000 1.187 431 L CA 0.577 55.442 54.840 0.042 0.000 0.895 431 L CB 1.032 43.108 42.059 0.030 0.000 1.147 431 L HN 0.612 nan 8.230 nan 0.000 0.483 432 V N 2.011 121.951 119.914 0.042 0.000 3.548 432 V HA 0.806 4.948 4.120 0.038 0.000 0.279 432 V C 0.600 176.713 176.094 0.032 0.000 1.446 432 V CA 0.554 62.877 62.300 0.038 0.000 1.023 432 V CB -0.249 31.603 31.823 0.048 0.000 0.820 432 V HN 0.983 nan 8.190 nan 0.000 0.438 433 G N -0.417 108.402 108.800 0.032 0.000 2.340 433 G HA2 0.606 4.588 3.960 0.038 0.000 0.299 433 G HA3 0.606 4.588 3.960 0.038 0.000 0.299 433 G C -2.147 172.775 174.900 0.036 0.000 1.291 433 G CA -0.057 45.062 45.100 0.032 0.000 0.841 433 G HN 0.377 nan 8.290 nan 0.000 0.500 434 I N -0.136 120.460 120.570 0.044 0.000 2.827 434 I HA 0.686 4.879 4.170 0.038 0.000 0.298 434 I C -1.388 174.767 176.117 0.063 0.000 1.235 434 I CA -1.351 59.984 61.300 0.058 0.000 1.021 434 I CB 2.264 40.308 38.000 0.073 0.000 1.259 434 I HN 0.806 nan 8.210 nan 0.000 0.427 435 I N 3.262 123.869 120.570 0.062 0.000 2.828 435 I HA 0.822 5.015 4.170 0.038 0.000 0.302 435 I C -0.322 175.817 176.117 0.037 0.000 1.101 435 I CA -0.097 61.234 61.300 0.053 0.000 1.031 435 I CB 2.094 40.115 38.000 0.035 0.000 1.231 435 I HN 0.591 nan 8.210 nan 0.000 0.427 436 T N -0.152 114.420 114.554 0.029 0.000 2.883 436 T HA 0.432 4.805 4.350 0.038 0.000 0.284 436 T C 0.945 175.658 174.700 0.021 0.000 1.041 436 T CA -0.000 62.083 62.100 -0.029 0.000 1.007 436 T CB 1.041 69.876 68.868 -0.055 0.000 1.220 436 T HN 0.939 nan 8.240 nan 0.000 0.552 437 S N -0.587 115.123 115.700 0.017 0.000 2.419 437 S HA -0.135 4.358 4.470 0.038 0.000 0.233 437 S C 1.646 176.295 174.600 0.083 0.000 1.016 437 S CA 0.443 58.666 58.200 0.039 0.000 0.974 437 S CB -1.039 62.183 63.200 0.037 0.000 0.786 437 S HN 0.757 nan 8.310 nan 0.000 0.492 438 W N 2.820 124.095 121.300 -0.042 0.000 2.338 438 W HA -0.161 4.515 4.660 0.026 0.000 0.304 438 W C 0.983 177.492 176.519 -0.016 0.000 1.212 438 W CA 1.730 59.060 57.345 -0.025 0.000 1.264 438 W CB -0.327 29.119 29.460 -0.022 0.000 1.142 438 W HN 0.350 nan 8.180 nan 0.000 0.512 439 D N 0.591 121.015 120.400 0.040 0.000 2.178 439 D HA -0.196 4.467 4.640 0.038 0.000 0.202 439 D C 2.135 178.368 176.300 -0.112 0.000 0.974 439 D CA 1.312 55.282 54.000 -0.050 0.000 0.841 439 D CB -0.315 40.506 40.800 0.036 0.000 0.953 439 D HN 0.144 nan 8.370 nan 0.000 0.478 440 I N 1.644 122.166 120.570 -0.081 0.000 2.163 440 I HA -0.232 3.961 4.170 0.038 0.000 0.243 440 I C 2.608 178.638 176.117 -0.145 0.000 1.085 440 I CA 0.736 61.986 61.300 -0.084 0.000 1.347 440 I CB -1.290 36.681 38.000 -0.048 0.000 1.044 440 I HN -0.113 nan 8.210 nan 0.000 0.408 441 A N 0.861 123.547 122.820 -0.224 0.000 1.877 441 A HA -0.222 4.121 4.320 0.038 0.000 0.216 441 A C 2.373 179.739 177.584 -0.362 0.000 1.186 441 A CA 1.605 53.456 52.037 -0.310 0.000 0.620 441 A CB -0.534 18.203 19.000 -0.437 0.000 0.822 441 A HN 0.357 nan 8.150 nan 0.000 0.443 442 K N -0.407 119.709 120.400 -0.472 0.000 2.032 442 K HA -0.142 4.201 4.320 0.038 0.000 0.209 442 K C 2.345 178.832 176.600 -0.188 0.000 1.048 442 K CA 1.265 57.340 56.287 -0.353 0.000 0.927 442 K CB -0.380 31.934 32.500 -0.311 0.000 0.712 442 K HN 0.459 nan 8.250 nan 0.000 0.441 443 A N 1.477 124.209 122.820 -0.147 0.000 1.902 443 A HA -0.164 4.179 4.320 0.038 0.000 0.217 443 A C 2.122 179.657 177.584 -0.081 0.000 1.181 443 A CA 1.199 53.183 52.037 -0.088 0.000 0.623 443 A CB -0.525 18.437 19.000 -0.064 0.000 0.818 443 A HN 0.239 nan 8.150 nan 0.000 0.443 444 L N -0.205 120.960 121.223 -0.096 0.000 2.017 444 L HA -0.036 4.327 4.340 0.038 0.000 0.208 444 L C 2.685 179.509 176.870 -0.078 0.000 1.073 444 L CA 2.199 56.993 54.840 -0.078 0.000 0.745 444 L CB -0.839 41.172 42.059 -0.080 0.000 0.894 444 L HN 0.341 nan 8.230 nan 0.000 0.432 445 A N -1.075 121.682 122.820 -0.104 0.000 1.940 445 A HA -0.267 4.076 4.320 0.038 0.000 0.219 445 A C 2.109 179.653 177.584 -0.066 0.000 1.176 445 A CA 2.014 53.997 52.037 -0.091 0.000 0.631 445 A CB -0.574 18.353 19.000 -0.122 0.000 0.814 445 A HN 0.705 nan 8.150 nan 0.000 0.446 446 Q N -1.526 118.234 119.800 -0.066 0.000 2.320 446 Q HA 0.073 4.436 4.340 0.038 0.000 0.201 446 Q C 0.103 176.082 176.000 -0.035 0.000 0.910 446 Q CA 0.111 55.887 55.803 -0.045 0.000 0.946 446 Q CB 0.161 28.874 28.738 -0.043 0.000 1.062 446 Q HN 0.677 nan 8.270 nan 0.000 0.503 447 N N 1.689 120.366 118.700 -0.038 0.000 2.727 447 N HA -0.151 4.612 4.740 0.038 0.000 0.249 447 N C -1.236 174.259 175.510 -0.024 0.000 1.048 447 N CA 0.549 53.582 53.050 -0.029 0.000 0.714 447 N CB -0.385 38.088 38.487 -0.023 0.000 0.959 447 N HN 0.106 nan 8.380 nan 0.000 0.544 448 K N 0.335 120.718 120.400 -0.028 0.000 2.258 448 K HA 0.127 4.470 4.320 0.038 0.000 0.264 448 K C 1.067 177.657 176.600 -0.017 0.000 1.007 448 K CA -0.345 55.929 56.287 -0.021 0.000 0.941 448 K CB 0.866 33.352 32.500 -0.023 0.000 0.966 448 K HN 0.135 nan 8.250 nan 0.000 0.480 449 K N 0.490 120.883 120.400 -0.011 0.000 2.190 449 K HA 0.029 4.372 4.320 0.038 0.000 0.202 449 K C 1.124 177.722 176.600 -0.004 0.000 1.045 449 K CA 0.747 57.030 56.287 -0.008 0.000 0.976 449 K CB 0.283 32.780 32.500 -0.005 0.000 0.849 449 K HN 0.650 nan 8.250 nan 0.000 0.468 450 T N 0.156 114.710 114.554 -0.000 0.000 2.930 450 T HA 0.321 4.694 4.350 0.038 0.000 0.290 450 T C 1.215 175.919 174.700 0.008 0.000 1.052 450 T CA -0.766 61.337 62.100 0.006 0.000 1.017 450 T CB 0.976 69.851 68.868 0.011 0.000 1.137 450 T HN -0.206 nan 8.240 nan 0.000 0.511 451 I N 1.739 122.318 120.570 0.015 0.000 2.264 451 I HA -0.088 4.105 4.170 0.038 0.000 0.248 451 I C 2.437 178.566 176.117 0.020 0.000 1.111 451 I CA 1.519 62.830 61.300 0.017 0.000 1.382 451 I CB -0.904 37.111 38.000 0.026 0.000 1.060 451 I HN 0.847 nan 8.210 nan 0.000 0.418 452 E N 0.777 120.991 120.200 0.023 0.000 2.171 452 E HA -0.251 4.122 4.350 0.038 0.000 0.197 452 E C 1.794 178.404 176.600 0.017 0.000 0.997 452 E CA 1.253 57.667 56.400 0.023 0.000 0.810 452 E CB 0.098 29.812 29.700 0.023 0.000 0.738 452 E HN 0.571 nan 8.360 nan 0.000 0.467 453 E N -0.457 119.749 120.200 0.011 0.000 2.347 453 E HA -0.130 4.243 4.350 0.038 0.000 0.196 453 E C 1.576 178.180 176.600 0.005 0.000 1.008 453 E CA 0.489 56.893 56.400 0.006 0.000 0.852 453 E CB 0.217 29.917 29.700 0.000 0.000 0.783 453 E HN 0.202 nan 8.360 nan 0.000 0.505 454 I N 0.283 120.857 120.570 0.007 0.000 4.456 454 I HA 0.058 4.251 4.170 0.038 0.000 0.329 454 I C 0.553 176.682 176.117 0.021 0.000 1.313 454 I CA -0.180 61.123 61.300 0.006 0.000 1.205 454 I CB 0.464 38.457 38.000 -0.011 0.000 1.179 454 I HN -0.044 nan 8.210 nan 0.000 0.419 455 M N 0.558 120.173 119.600 0.025 0.000 2.252 455 M HA 0.188 4.691 4.480 0.038 0.000 0.333 455 M C -0.145 176.178 176.300 0.038 0.000 1.111 455 M CA 0.617 55.938 55.300 0.034 0.000 1.140 455 M CB -0.218 32.402 32.600 0.034 0.000 1.538 455 M HN -0.018 nan 8.290 nan 0.000 0.448 456 T N 3.463 118.045 114.554 0.047 0.000 2.794 456 T HA 0.263 4.635 4.350 0.038 0.000 0.296 456 T C 1.017 175.737 174.700 0.033 0.000 0.949 456 T CA -0.366 61.762 62.100 0.045 0.000 1.101 456 T CB 0.697 69.599 68.868 0.057 0.000 0.905 456 T HN 0.688 nan 8.240 nan 0.000 0.516 457 R N 2.065 122.581 120.500 0.025 0.000 2.237 457 R HA 0.056 4.419 4.340 0.038 0.000 0.195 457 R C 0.586 176.890 176.300 0.006 0.000 0.956 457 R CA 0.242 56.353 56.100 0.017 0.000 1.029 457 R CB 0.109 30.419 30.300 0.017 0.000 0.972 457 R HN 0.718 nan 8.270 nan 0.000 0.493 458 N N 0.684 119.385 118.700 0.002 0.000 2.807 458 N HA 0.134 4.897 4.740 0.038 0.000 0.259 458 N C -1.058 174.429 175.510 -0.038 0.000 1.149 458 N CA -0.336 52.702 53.050 -0.019 0.000 1.042 458 N CB 1.113 39.591 38.487 -0.015 0.000 1.367 458 N HN -0.209 nan 8.380 nan 0.000 0.516 459 V N 3.028 122.916 119.914 -0.042 0.000 2.357 459 V HA 0.237 4.380 4.120 0.038 0.000 0.284 459 V C 0.411 176.452 176.094 -0.089 0.000 1.018 459 V CA -0.988 61.284 62.300 -0.047 0.000 0.841 459 V CB 0.888 32.703 31.823 -0.013 0.000 0.991 459 V HN 0.594 nan 8.190 nan 0.000 0.437 460 I N 5.249 125.734 120.570 -0.141 0.000 2.648 460 I HA 0.262 4.455 4.170 0.038 0.000 0.284 460 I C 0.863 176.933 176.117 -0.078 0.000 1.153 460 I CA 0.836 62.029 61.300 -0.178 0.000 1.426 460 I CB 1.191 39.020 38.000 -0.286 0.000 1.381 460 I HN 0.842 nan 8.210 nan 0.000 0.571 461 T N 2.761 117.286 114.554 -0.049 0.000 2.887 461 T HA 0.894 5.267 4.350 0.038 0.000 0.292 461 T C -0.541 174.170 174.700 0.019 0.000 1.087 461 T CA -0.876 61.218 62.100 -0.011 0.000 1.009 461 T CB 2.320 71.189 68.868 0.002 0.000 1.203 461 T HN 0.695 nan 8.240 nan 0.000 0.518 462 A N 0.381 123.219 122.820 0.030 0.000 2.423 462 A HA 0.721 5.064 4.320 0.038 0.000 0.304 462 A C -0.855 176.777 177.584 0.081 0.000 1.104 462 A CA -0.825 51.250 52.037 0.063 0.000 0.757 462 A CB 1.179 20.209 19.000 0.050 0.000 1.313 462 A HN 1.033 nan 8.150 nan 0.000 0.423 463 H N 0.671 119.748 119.070 0.012 0.000 2.502 463 H HA 0.198 4.778 4.556 0.040 0.000 0.338 463 H C 0.981 176.308 175.328 -0.002 0.000 1.155 463 H CA 0.338 56.388 56.048 0.003 0.000 1.237 463 H CB 1.518 31.283 29.762 0.006 0.000 1.534 463 H HN 0.926 nan 8.280 nan 0.000 0.523 464 E N 2.036 121.990 120.200 -0.410 0.000 2.219 464 E HA -0.203 4.170 4.350 0.038 0.000 0.198 464 E C -0.126 176.473 176.600 -0.002 0.000 0.998 464 E CA 1.350 57.634 56.400 -0.194 0.000 0.818 464 E CB 0.144 29.687 29.700 -0.263 0.000 0.741 464 E HN 0.502 nan 8.360 nan 0.000 0.477 465 D N 0.969 121.497 120.400 0.214 0.000 2.340 465 D HA 0.052 4.715 4.640 0.038 0.000 0.217 465 D C -0.036 176.329 176.300 0.110 0.000 1.081 465 D CA 0.082 54.188 54.000 0.177 0.000 0.842 465 D CB 0.124 41.050 40.800 0.211 0.000 0.934 465 D HN 0.314 nan 8.370 nan 0.000 0.511 466 E N 1.707 121.978 120.200 0.117 0.000 2.354 466 E HA 0.171 4.544 4.350 0.038 0.000 0.269 466 E C -2.434 174.145 176.600 -0.034 0.000 1.036 466 E CA -2.099 54.334 56.400 0.054 0.000 0.876 466 E CB 1.110 30.875 29.700 0.107 0.000 1.009 466 E HN -0.178 nan 8.360 nan 0.000 0.416 467 P HA -0.084 nan 4.420 nan 0.000 0.268 467 P C 0.557 177.790 177.300 -0.112 0.000 1.204 467 P CA -0.058 62.895 63.100 -0.245 0.000 0.768 467 P CB 0.822 32.147 31.700 -0.625 0.000 0.842 468 V N 2.444 122.340 119.914 -0.029 0.000 2.324 468 V HA -0.276 3.867 4.120 0.038 0.000 0.250 468 V C 1.580 177.695 176.094 0.034 0.000 1.060 468 V CA 2.110 64.441 62.300 0.052 0.000 1.042 468 V CB -0.950 30.969 31.823 0.159 0.000 0.650 468 V HN 0.565 nan 8.190 nan 0.000 0.450 469 D N -1.182 119.193 120.400 -0.041 0.000 2.178 469 D HA -0.148 4.515 4.640 0.038 0.000 0.201 469 D C 2.075 178.456 176.300 0.136 0.000 0.980 469 D CA 1.138 55.121 54.000 -0.027 0.000 0.842 469 D CB -0.294 40.466 40.800 -0.067 0.000 0.948 469 D HN 0.524 nan 8.370 nan 0.000 0.472 470 H N -0.346 118.715 119.070 -0.016 0.000 2.423 470 H HA 0.019 4.596 4.556 0.035 0.000 0.297 470 H C 2.248 177.589 175.328 0.022 0.000 1.075 470 H CA 0.277 56.326 56.048 0.003 0.000 1.342 470 H CB -0.422 29.347 29.762 0.013 0.000 1.395 470 H HN 0.016 nan 8.280 nan 0.000 0.530 471 V N 0.649 120.653 119.914 0.151 0.000 2.358 471 V HA -0.204 3.939 4.120 0.038 0.000 0.246 471 V C 2.646 178.790 176.094 0.082 0.000 1.047 471 V CA 1.524 63.885 62.300 0.101 0.000 1.035 471 V CB -1.083 30.787 31.823 0.078 0.000 0.658 471 V HN 0.502 nan 8.190 nan 0.000 0.452 472 A N -0.007 122.856 122.820 0.072 0.000 1.902 472 A HA -0.176 4.167 4.320 0.038 0.000 0.217 472 A C 2.198 179.805 177.584 0.037 0.000 1.181 472 A CA 1.887 53.955 52.037 0.052 0.000 0.623 472 A CB -0.558 18.460 19.000 0.030 0.000 0.818 472 A HN 0.502 nan 8.150 nan 0.000 0.443 473 I N -0.640 119.950 120.570 0.034 0.000 2.226 473 I HA -0.284 3.909 4.170 0.038 0.000 0.245 473 I C 2.498 178.624 176.117 0.015 0.000 1.100 473 I CA 1.639 62.941 61.300 0.004 0.000 1.374 473 I CB -0.232 37.754 38.000 -0.024 0.000 1.057 473 I HN 0.288 nan 8.210 nan 0.000 0.413 474 K N 0.269 120.713 120.400 0.073 0.000 2.063 474 K HA -0.171 4.172 4.320 0.038 0.000 0.208 474 K C 2.169 178.875 176.600 0.177 0.000 1.048 474 K CA 1.535 57.923 56.287 0.169 0.000 0.928 474 K CB -0.145 32.473 32.500 0.197 0.000 0.713 474 K HN 0.258 nan 8.250 nan 0.000 0.442 475 M N 0.170 119.833 119.600 0.105 0.000 2.117 475 M HA -0.184 4.319 4.480 0.038 0.000 0.262 475 M C 2.208 178.544 176.300 0.060 0.000 1.065 475 M CA 1.515 56.867 55.300 0.085 0.000 1.114 475 M CB -0.144 32.489 32.600 0.054 0.000 1.361 475 M HN 0.040 nan 8.290 nan 0.000 0.408 476 S N 0.092 115.807 115.700 0.024 0.000 2.371 476 S HA -0.127 4.366 4.470 0.038 0.000 0.224 476 S C 1.810 176.378 174.600 -0.053 0.000 1.029 476 S CA 1.162 59.355 58.200 -0.010 0.000 0.978 476 S CB -0.245 62.941 63.200 -0.023 0.000 0.833 476 S HN 0.386 nan 8.310 nan 0.000 0.466 477 K N 0.121 120.456 120.400 -0.108 0.000 2.057 477 K HA -0.111 4.232 4.320 0.038 0.000 0.207 477 K C 0.962 177.325 176.600 -0.394 0.000 1.049 477 K CA 1.396 57.504 56.287 -0.298 0.000 0.931 477 K CB -0.149 32.084 32.500 -0.444 0.000 0.714 477 K HN 0.389 nan 8.250 nan 0.000 0.440 478 Y N 0.122 120.420 120.300 -0.004 0.000 2.458 478 Y HA 0.169 4.748 4.550 0.047 0.000 0.256 478 Y C 0.049 175.949 175.900 0.001 0.000 1.159 478 Y CA -0.203 57.897 58.100 0.000 0.000 1.261 478 Y CB 0.118 38.580 38.460 0.004 0.000 1.119 478 Y HN 0.198 nan 8.280 nan 0.000 0.524 479 N N 1.485 120.239 118.700 0.091 0.000 2.696 479 N HA -0.204 4.559 4.740 0.038 0.000 0.256 479 N C -0.901 174.653 175.510 0.075 0.000 1.031 479 N CA 0.848 53.933 53.050 0.058 0.000 0.730 479 N CB -1.319 37.187 38.487 0.030 0.000 0.894 479 N HN 0.595 nan 8.380 nan 0.000 0.544 480 I N -3.591 117.032 120.570 0.090 0.000 3.002 480 I HA 0.618 4.811 4.170 0.038 0.000 0.310 480 I C 0.916 177.073 176.117 0.066 0.000 1.087 480 I CA -0.451 60.900 61.300 0.084 0.000 1.017 480 I CB 2.123 40.175 38.000 0.087 0.000 1.226 480 I HN 0.097 nan 8.210 nan 0.000 0.443 481 S N 0.875 116.625 115.700 0.084 0.000 2.603 481 S HA 0.510 5.003 4.470 0.038 0.000 0.232 481 S C 0.462 174.959 174.600 -0.172 0.000 1.016 481 S CA 0.073 58.309 58.200 0.059 0.000 0.976 481 S CB 0.346 63.653 63.200 0.179 0.000 0.921 481 S HN 1.165 nan 8.310 nan 0.000 0.516 482 G N 0.651 109.254 108.800 -0.328 0.000 2.741 482 G HA2 0.566 4.549 3.960 0.038 0.000 0.293 482 G HA3 0.566 4.549 3.960 0.038 0.000 0.293 482 G C -1.689 173.062 174.900 -0.249 0.000 1.457 482 G CA -0.534 44.180 45.100 -0.644 0.000 1.098 482 G HN 0.268 nan 8.290 nan 0.000 0.536 483 V N 3.748 123.565 119.914 -0.162 0.000 2.380 483 V HA 0.359 4.502 4.120 0.038 0.000 0.286 483 V C -2.239 173.820 176.094 -0.058 0.000 1.015 483 V CA -1.643 60.614 62.300 -0.072 0.000 0.834 483 V CB 1.995 33.801 31.823 -0.029 0.000 1.009 483 V HN 0.575 nan 8.190 nan 0.000 0.428 484 P HA 0.116 nan 4.420 nan 0.000 0.266 484 P C -0.497 176.788 177.300 -0.025 0.000 1.195 484 P CA 0.135 63.218 63.100 -0.030 0.000 0.768 484 P CB 0.652 32.344 31.700 -0.015 0.000 0.838 485 V N 4.205 124.100 119.914 -0.033 0.000 2.394 485 V HA 0.385 4.528 4.120 0.038 0.000 0.282 485 V C 0.559 176.620 176.094 -0.055 0.000 1.031 485 V CA -0.445 61.829 62.300 -0.043 0.000 0.881 485 V CB 1.359 33.149 31.823 -0.055 0.000 0.982 485 V HN 0.399 nan 8.190 nan 0.000 0.451 486 V N 1.354 121.232 119.914 -0.060 0.000 2.960 486 V HA 0.863 5.006 4.120 0.038 0.000 0.315 486 V C -0.503 175.515 176.094 -0.127 0.000 1.087 486 V CA -0.794 61.475 62.300 -0.051 0.000 0.982 486 V CB 2.051 33.880 31.823 0.011 0.000 1.039 486 V HN 0.834 nan 8.190 nan 0.000 0.437 487 D N 0.331 120.678 120.400 -0.089 0.000 2.564 487 D HA 0.316 4.979 4.640 0.038 0.000 0.273 487 D C 0.467 176.775 176.300 0.012 0.000 1.192 487 D CA -0.437 53.488 54.000 -0.125 0.000 1.080 487 D CB 0.359 41.075 40.800 -0.139 0.000 1.160 487 D HN 0.443 nan 8.370 nan 0.000 0.607 488 D N -1.457 118.939 120.400 -0.007 0.000 2.309 488 D HA -0.125 4.538 4.640 0.038 0.000 0.212 488 D C 0.652 177.048 176.300 0.159 0.000 0.968 488 D CA 0.986 55.014 54.000 0.047 0.000 0.882 488 D CB -0.106 40.675 40.800 -0.031 0.000 0.918 488 D HN 0.351 nan 8.370 nan 0.000 0.503 489 Y N -0.000 120.322 120.300 0.037 0.000 2.493 489 Y HA 0.261 4.831 4.550 0.034 0.000 0.275 489 Y C 0.893 176.807 175.900 0.023 0.000 1.183 489 Y CA -0.703 57.412 58.100 0.025 0.000 1.258 489 Y CB -0.045 38.431 38.460 0.026 0.000 1.108 489 Y HN -0.174 nan 8.280 nan 0.000 0.521 490 R N 0.247 120.845 120.500 0.163 0.000 3.875 490 R HA -0.212 4.150 4.340 0.038 0.000 0.321 490 R C -0.104 176.247 176.300 0.085 0.000 1.196 490 R CA 0.477 56.636 56.100 0.099 0.000 0.868 490 R CB -1.369 28.979 30.300 0.080 0.000 1.333 490 R HN 0.394 nan 8.270 nan 0.000 0.522 491 R N 0.009 120.566 120.500 0.095 0.000 2.582 491 R HA 0.318 4.681 4.340 0.038 0.000 0.271 491 R C 0.365 176.677 176.300 0.020 0.000 1.078 491 R CA -0.441 55.700 56.100 0.068 0.000 1.127 491 R CB 0.917 31.268 30.300 0.084 0.000 1.038 491 R HN -0.154 nan 8.270 nan 0.000 0.500 492 V N 3.368 123.286 119.914 0.007 0.000 2.432 492 V HA 0.020 4.163 4.120 0.038 0.000 0.271 492 V C 1.130 177.205 176.094 -0.031 0.000 1.046 492 V CA -0.042 62.249 62.300 -0.016 0.000 0.945 492 V CB 1.314 33.127 31.823 -0.017 0.000 0.992 492 V HN 0.760 nan 8.190 nan 0.000 0.471 493 V N 2.027 121.912 119.914 -0.048 0.000 3.643 493 V HA 0.782 4.925 4.120 0.038 0.000 0.280 493 V C 0.702 176.764 176.094 -0.054 0.000 1.351 493 V CA 0.879 63.145 62.300 -0.057 0.000 1.073 493 V CB -0.097 31.678 31.823 -0.079 0.000 0.863 493 V HN 0.996 nan 8.190 nan 0.000 0.436 494 G N -0.511 108.258 108.800 -0.051 0.000 2.321 494 G HA2 0.542 4.525 3.960 0.038 0.000 0.296 494 G HA3 0.542 4.525 3.960 0.038 0.000 0.296 494 G C -2.035 172.839 174.900 -0.043 0.000 1.287 494 G CA -0.060 45.012 45.100 -0.047 0.000 0.846 494 G HN 0.403 nan 8.290 nan 0.000 0.508 495 I N -0.468 120.078 120.570 -0.041 0.000 2.752 495 I HA 0.634 4.827 4.170 0.038 0.000 0.295 495 I C -1.189 174.899 176.117 -0.047 0.000 1.219 495 I CA -1.042 60.230 61.300 -0.047 0.000 1.030 495 I CB 2.261 40.233 38.000 -0.048 0.000 1.259 495 I HN 0.420 nan 8.210 nan 0.000 0.423 496 V N 5.285 125.166 119.914 -0.055 0.000 2.417 496 V HA 0.531 4.674 4.120 0.038 0.000 0.291 496 V C 0.252 176.297 176.094 -0.082 0.000 1.024 496 V CA -0.345 61.929 62.300 -0.043 0.000 0.861 496 V CB 1.621 33.437 31.823 -0.011 0.000 0.985 496 V HN 0.840 nan 8.190 nan 0.000 0.436 497 T N 0.855 115.369 114.554 -0.067 0.000 2.948 497 T HA 0.341 4.714 4.350 0.038 0.000 0.285 497 T C 1.184 175.871 174.700 -0.021 0.000 1.019 497 T CA -0.167 61.879 62.100 -0.090 0.000 1.013 497 T CB 1.675 70.516 68.868 -0.046 0.000 1.117 497 T HN 0.348 nan 8.240 nan 0.000 0.533 498 S N 0.308 116.006 115.700 -0.003 0.000 2.370 498 S HA -0.120 4.373 4.470 0.038 0.000 0.226 498 S C 1.993 176.616 174.600 0.038 0.000 1.033 498 S CA 1.205 59.424 58.200 0.032 0.000 1.011 498 S CB -0.481 62.746 63.200 0.046 0.000 0.852 498 S HN 0.735 nan 8.310 nan 0.000 0.457 499 E N 1.215 121.437 120.200 0.037 0.000 2.150 499 E HA -0.088 4.285 4.350 0.038 0.000 0.193 499 E C 1.685 178.293 176.600 0.015 0.000 0.985 499 E CA 0.713 57.131 56.400 0.030 0.000 0.814 499 E CB -0.475 29.247 29.700 0.036 0.000 0.752 499 E HN 0.452 nan 8.360 nan 0.000 0.466 500 D N 0.572 120.977 120.400 0.010 0.000 2.104 500 D HA -0.140 4.523 4.640 0.038 0.000 0.194 500 D C 1.953 178.250 176.300 -0.005 0.000 0.994 500 D CA 0.644 54.640 54.000 -0.007 0.000 0.830 500 D CB -0.068 40.729 40.800 -0.006 0.000 0.959 500 D HN 0.140 nan 8.370 nan 0.000 0.452 501 I N 1.359 121.955 120.570 0.043 0.000 2.179 501 I HA -0.213 3.980 4.170 0.038 0.000 0.242 501 I C 2.599 178.778 176.117 0.103 0.000 1.088 501 I CA 1.066 62.438 61.300 0.120 0.000 1.357 501 I CB -1.380 36.708 38.000 0.147 0.000 1.051 501 I HN 0.003 nan 8.210 nan 0.000 0.409 502 S N 1.008 116.746 115.700 0.063 0.000 2.382 502 S HA -0.229 4.263 4.470 0.038 0.000 0.228 502 S C 2.185 176.787 174.600 0.004 0.000 1.027 502 S CA 1.048 59.279 58.200 0.050 0.000 0.991 502 S CB -0.618 62.605 63.200 0.039 0.000 0.823 502 S HN 0.419 nan 8.310 nan 0.000 0.469 503 R N 0.822 121.305 120.500 -0.029 0.000 2.096 503 R HA 0.076 4.439 4.340 0.038 0.000 0.235 503 R C 2.188 178.403 176.300 -0.142 0.000 1.127 503 R CA 1.392 57.453 56.100 -0.064 0.000 0.968 503 R CB -0.357 29.908 30.300 -0.058 0.000 0.861 503 R HN 0.489 nan 8.270 nan 0.000 0.440 504 L N -1.109 119.961 121.223 -0.255 0.000 2.127 504 L HA 0.027 4.389 4.340 0.038 0.000 0.203 504 L C 1.008 177.502 176.870 -0.627 0.000 1.080 504 L CA 0.846 55.335 54.840 -0.585 0.000 0.768 504 L CB 0.088 41.542 42.059 -1.007 0.000 0.924 504 L HN 0.147 nan 8.230 nan 0.000 0.444 505 F N -1.035 118.916 119.950 0.003 0.000 2.798 505 F HA 0.352 4.899 4.527 0.033 0.000 0.328 505 F C 1.346 177.149 175.800 0.004 0.000 1.098 505 F CA -0.756 57.246 58.000 0.003 0.000 1.172 505 F CB -0.516 38.487 39.000 0.005 0.000 1.072 505 F HN -0.151 nan 8.300 nan 0.000 0.555 506 G N 0.000 108.878 108.800 0.129 0.000 5.446 506 G HA2 0.000 3.983 3.960 0.038 0.000 0.244 506 G HA3 0.000 3.983 3.960 0.038 0.000 0.244 506 G CA 0.000 45.151 45.100 0.086 0.000 0.502 506 G HN 0.000 nan 8.290 nan 0.000 0.925