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 3d9x_1_C DATA FIRST_RESID 385 DATA SEQUENCE GGWNLTVNND NNTVVSSGGA LDLSSGSKNL KIVKDGKKNN VTFDVARDLT DATA SEQUENCE LKSIKLDGVT LNETGLFIAN GPQITASGIN AGSQKITGVA EGTDANDAVN DATA SEQUENCE FGQLKKIETE VKEQ 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 385 G HA2 0.000 nan 3.960 nan 0.000 0.244 385 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 385 G C 0.000 174.971 174.900 0.119 0.000 0.946 385 G CA 0.000 45.146 45.100 0.077 0.000 0.502 386 G N 1.001 109.859 108.800 0.097 0.000 2.535 386 G HA2 0.783 4.741 3.960 -0.003 0.000 0.303 386 G HA3 0.783 4.741 3.960 -0.003 0.000 0.303 386 G C -0.106 174.925 174.900 0.219 0.000 1.237 386 G CA -0.811 44.341 45.100 0.088 0.000 0.986 386 G HN 1.103 nan 8.290 nan 0.000 0.494 387 W N -0.516 120.787 121.300 0.005 0.000 3.118 387 W HA 0.534 5.194 4.660 -0.000 0.000 0.328 387 W C -1.586 174.936 176.519 0.005 0.000 1.239 387 W CA -1.354 55.994 57.345 0.005 0.000 1.176 387 W CB 1.151 30.614 29.460 0.006 0.000 1.433 387 W HN 0.398 nan 8.180 nan 0.000 0.562 388 N N 1.833 120.647 118.700 0.190 0.000 2.456 388 N HA 0.516 5.254 4.740 -0.003 0.000 0.288 388 N C -1.584 174.006 175.510 0.133 0.000 1.059 388 N CA -0.505 52.566 53.050 0.034 0.000 0.946 388 N CB 1.570 40.094 38.487 0.062 0.000 1.150 388 N HN 0.538 nan 8.380 nan 0.000 0.479 389 L N 2.637 123.840 121.223 -0.033 0.000 2.362 389 L HA 0.637 4.975 4.340 -0.003 0.000 0.275 389 L C -0.403 176.489 176.870 0.036 0.000 0.998 389 L CA -0.284 54.596 54.840 0.065 0.000 0.820 389 L CB 1.509 43.528 42.059 -0.068 0.000 1.270 389 L HN 0.706 nan 8.230 nan 0.000 0.415 390 T N 1.649 116.245 114.554 0.071 0.000 2.924 390 T HA 0.826 5.175 4.350 -0.003 0.000 0.291 390 T C -0.837 173.891 174.700 0.047 0.000 1.045 390 T CA -0.817 61.308 62.100 0.042 0.000 1.015 390 T CB 1.759 70.647 68.868 0.034 0.000 1.103 390 T HN 0.370 nan 8.240 nan 0.000 0.496 391 V N 2.756 122.688 119.914 0.030 0.000 2.531 391 V HA 0.417 4.536 4.120 -0.003 0.000 0.301 391 V C -0.187 175.918 176.094 0.017 0.000 1.034 391 V CA -0.996 61.321 62.300 0.027 0.000 0.865 391 V CB 1.171 33.011 31.823 0.027 0.000 0.995 391 V HN 1.072 nan 8.190 nan 0.000 0.424 392 N N 4.072 122.780 118.700 0.013 0.000 2.716 392 N HA -0.217 4.521 4.740 -0.003 0.000 0.250 392 N C 0.680 176.196 175.510 0.009 0.000 1.033 392 N CA 1.217 54.272 53.050 0.008 0.000 0.727 392 N CB -1.000 37.490 38.487 0.006 0.000 0.950 392 N HN 0.991 nan 8.380 nan 0.000 0.541 393 N N -0.814 117.894 118.700 0.013 0.000 2.741 393 N HA -0.202 4.536 4.740 -0.003 0.000 0.250 393 N C -1.106 174.410 175.510 0.010 0.000 1.115 393 N CA 1.739 54.797 53.050 0.013 0.000 0.724 393 N CB -0.290 38.202 38.487 0.009 0.000 1.090 393 N HN 0.681 nan 8.380 nan 0.000 0.558 394 D N -1.141 119.265 120.400 0.010 0.000 2.610 394 D HA 0.465 5.104 4.640 -0.003 0.000 0.271 394 D C -0.376 175.926 176.300 0.005 0.000 1.174 394 D CA -0.058 53.945 54.000 0.006 0.000 0.949 394 D CB 0.518 41.321 40.800 0.005 0.000 1.430 394 D HN 0.239 nan 8.370 nan 0.000 0.467 395 N N 0.251 118.951 118.700 -0.001 0.000 2.725 395 N HA -0.270 4.468 4.740 -0.003 0.000 0.251 395 N C -0.832 174.670 175.510 -0.012 0.000 1.031 395 N CA 0.281 53.327 53.050 -0.006 0.000 0.720 395 N CB -1.259 37.225 38.487 -0.004 0.000 0.930 395 N HN 0.300 nan 8.380 nan 0.000 0.543 396 N N 0.986 119.679 118.700 -0.011 0.000 2.411 396 N HA 0.130 4.868 4.740 -0.003 0.000 0.261 396 N C -0.377 175.111 175.510 -0.038 0.000 1.248 396 N CA 0.899 53.939 53.050 -0.017 0.000 0.885 396 N CB 0.520 39.002 38.487 -0.009 0.000 1.062 396 N HN 0.357 nan 8.380 nan 0.000 0.471 397 T N -0.672 113.843 114.554 -0.065 0.000 2.900 397 T HA 0.478 4.826 4.350 -0.003 0.000 0.303 397 T C -0.667 173.938 174.700 -0.159 0.000 1.142 397 T CA -0.952 61.089 62.100 -0.098 0.000 1.007 397 T CB 0.568 69.373 68.868 -0.104 0.000 1.156 397 T HN 0.059 nan 8.240 nan 0.000 0.490 398 V N 2.027 121.841 119.914 -0.167 0.000 2.546 398 V HA 0.422 4.540 4.120 -0.003 0.000 0.284 398 V C 0.086 175.969 176.094 -0.352 0.000 1.050 398 V CA -0.584 61.575 62.300 -0.234 0.000 0.981 398 V CB 1.482 33.217 31.823 -0.147 0.000 0.990 398 V HN 0.824 nan 8.190 nan 0.000 0.474 399 V N 4.804 124.345 119.914 -0.623 0.000 2.294 399 V HA 0.268 4.386 4.120 -0.003 0.000 0.272 399 V C 0.497 176.324 176.094 -0.445 0.000 1.027 399 V CA -0.120 61.776 62.300 -0.674 0.000 0.823 399 V CB 0.938 32.002 31.823 -1.265 0.000 1.030 399 V HN 0.950 nan 8.190 nan 0.000 0.457 400 S N 2.737 118.308 115.700 -0.215 0.000 2.614 400 S HA 0.248 4.716 4.470 -0.003 0.000 0.265 400 S C 0.695 175.279 174.600 -0.027 0.000 1.303 400 S CA -0.461 57.680 58.200 -0.098 0.000 1.000 400 S CB 0.839 64.000 63.200 -0.066 0.000 0.935 400 S HN 0.731 nan 8.310 nan 0.000 0.551 401 S N 1.287 116.997 115.700 0.018 0.000 2.544 401 S HA 0.362 4.830 4.470 -0.003 0.000 0.290 401 S C 1.441 176.056 174.600 0.026 0.000 1.276 401 S CA 0.593 58.819 58.200 0.045 0.000 1.075 401 S CB -0.039 63.186 63.200 0.042 0.000 0.849 401 S HN 1.174 nan 8.310 nan 0.000 0.494 402 G N 2.598 111.420 108.800 0.036 0.000 2.179 402 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.260 402 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.260 402 G C 0.493 175.401 174.900 0.013 0.000 0.977 402 G CA 0.057 45.172 45.100 0.024 0.000 0.641 402 G HN 1.089 nan 8.290 nan 0.000 0.533 403 G N -0.424 108.377 108.800 0.003 0.000 2.516 403 G HA2 0.773 4.732 3.960 -0.003 0.000 0.276 403 G HA3 0.773 4.732 3.960 -0.003 0.000 0.276 403 G C 0.068 174.968 174.900 0.000 0.000 1.390 403 G CA 0.466 45.554 45.100 -0.020 0.000 1.050 403 G HN 1.731 nan 8.290 nan 0.000 0.519 404 A N -1.427 121.383 122.820 -0.016 0.000 2.520 404 A HA 0.622 4.941 4.320 -0.003 0.000 0.298 404 A C -1.656 175.927 177.584 -0.001 0.000 1.051 404 A CA -0.451 51.592 52.037 0.009 0.000 0.690 404 A CB 1.983 20.988 19.000 0.009 0.000 1.281 404 A HN 1.321 nan 8.150 nan 0.000 0.402 405 L N 1.301 122.547 121.223 0.038 0.000 2.409 405 L HA 0.768 5.106 4.340 -0.003 0.000 0.272 405 L C -1.118 175.787 176.870 0.057 0.000 0.980 405 L CA -0.128 54.739 54.840 0.045 0.000 0.826 405 L CB 1.921 44.044 42.059 0.105 0.000 1.268 405 L HN 0.764 nan 8.230 nan 0.000 0.407 406 D N 3.831 124.256 120.400 0.042 0.000 2.192 406 D HA 0.574 5.212 4.640 -0.003 0.000 0.246 406 D C -1.343 174.989 176.300 0.054 0.000 1.042 406 D CA -0.187 53.837 54.000 0.039 0.000 0.847 406 D CB 1.200 42.013 40.800 0.022 0.000 1.186 406 D HN 0.587 nan 8.370 nan 0.000 0.461 407 L N 2.884 124.140 121.223 0.055 0.000 2.325 407 L HA 0.546 4.885 4.340 -0.003 0.000 0.281 407 L C -0.346 176.543 176.870 0.031 0.000 1.004 407 L CA -0.651 54.232 54.840 0.072 0.000 0.823 407 L CB 1.671 43.796 42.059 0.109 0.000 1.236 407 L HN 0.321 nan 8.230 nan 0.000 0.415 408 S N 0.584 116.309 115.700 0.042 0.000 2.599 408 S HA 0.502 4.971 4.470 -0.003 0.000 0.287 408 S C -0.488 174.132 174.600 0.033 0.000 1.105 408 S CA -0.617 57.594 58.200 0.019 0.000 0.899 408 S CB 2.256 65.466 63.200 0.016 0.000 1.100 408 S HN 0.541 nan 8.310 nan 0.000 0.482 409 S N 1.216 116.925 115.700 0.015 0.000 2.528 409 S HA 0.300 4.768 4.470 -0.003 0.000 0.277 409 S C 1.449 176.064 174.600 0.026 0.000 1.297 409 S CA -0.463 57.752 58.200 0.025 0.000 1.052 409 S CB 1.064 64.269 63.200 0.008 0.000 0.917 409 S HN 0.906 nan 8.310 nan 0.000 0.492 410 G N 1.535 110.355 108.800 0.033 0.000 2.572 410 G HA2 0.189 4.148 3.960 -0.003 0.000 0.216 410 G HA3 0.189 4.148 3.960 -0.003 0.000 0.216 410 G C 0.413 175.325 174.900 0.020 0.000 1.133 410 G CA 0.590 45.706 45.100 0.026 0.000 0.791 410 G HN 0.857 nan 8.290 nan 0.000 0.538 411 S N -2.277 113.435 115.700 0.020 0.000 2.636 411 S HA 0.335 4.804 4.470 -0.003 0.000 0.266 411 S C 0.312 174.921 174.600 0.015 0.000 1.147 411 S CA -0.634 57.576 58.200 0.016 0.000 0.815 411 S CB 0.981 64.191 63.200 0.017 0.000 1.119 411 S HN -0.036 nan 8.310 nan 0.000 0.470 412 K N 0.484 120.891 120.400 0.012 0.000 2.442 412 K HA -0.001 4.317 4.320 -0.003 0.000 0.198 412 K C 0.928 177.536 176.600 0.014 0.000 1.044 412 K CA 0.889 57.182 56.287 0.010 0.000 0.948 412 K CB -0.424 32.081 32.500 0.008 0.000 0.762 412 K HN 0.412 nan 8.250 nan 0.000 0.472 413 N N 0.620 119.331 118.700 0.019 0.000 2.459 413 N HA -0.084 4.654 4.740 -0.003 0.000 0.181 413 N C -0.100 175.428 175.510 0.030 0.000 1.046 413 N CA 0.648 53.712 53.050 0.023 0.000 0.904 413 N CB 0.113 38.613 38.487 0.023 0.000 0.964 413 N HN 0.047 nan 8.380 nan 0.000 0.444 414 L N 1.448 122.691 121.223 0.035 0.000 2.372 414 L HA 0.313 4.651 4.340 -0.003 0.000 0.273 414 L C -1.066 175.826 176.870 0.037 0.000 0.989 414 L CA -0.638 54.233 54.840 0.053 0.000 0.841 414 L CB 1.231 43.333 42.059 0.071 0.000 1.225 414 L HN -0.270 nan 8.230 nan 0.000 0.414 415 K N 6.547 126.965 120.400 0.031 0.000 2.201 415 K HA 0.599 4.917 4.320 -0.003 0.000 0.278 415 K C -0.863 175.705 176.600 -0.054 0.000 1.027 415 K CA -0.190 56.093 56.287 -0.007 0.000 0.909 415 K CB 1.659 34.157 32.500 -0.004 0.000 1.062 415 K HN 0.556 nan 8.250 nan 0.000 0.465 416 I N 2.336 122.831 120.570 -0.126 0.000 2.499 416 I HA 0.325 4.494 4.170 -0.003 0.000 0.288 416 I C -0.521 175.459 176.117 -0.228 0.000 1.048 416 I CA -1.342 59.776 61.300 -0.303 0.000 1.062 416 I CB 2.134 39.895 38.000 -0.398 0.000 1.238 416 I HN 0.225 nan 8.210 nan 0.000 0.426 417 V N 2.382 122.153 119.914 -0.238 0.000 2.686 417 V HA 0.581 4.700 4.120 -0.003 0.000 0.306 417 V C -0.803 175.208 176.094 -0.139 0.000 1.065 417 V CA -0.859 61.353 62.300 -0.146 0.000 0.894 417 V CB 1.825 33.595 31.823 -0.088 0.000 1.004 417 V HN 0.796 nan 8.190 nan 0.000 0.424 418 K N 2.586 122.925 120.400 -0.101 0.000 2.172 418 K HA 0.503 4.821 4.320 -0.003 0.000 0.276 418 K C -0.947 175.627 176.600 -0.043 0.000 1.013 418 K CA -0.324 55.921 56.287 -0.070 0.000 0.913 418 K CB 1.286 33.754 32.500 -0.054 0.000 1.055 418 K HN 0.957 nan 8.250 nan 0.000 0.461 419 D N 3.486 123.867 120.400 -0.030 0.000 2.464 419 D HA 0.245 4.884 4.640 -0.003 0.000 0.243 419 D C 0.661 176.955 176.300 -0.011 0.000 1.104 419 D CA -0.517 53.472 54.000 -0.018 0.000 0.883 419 D CB 1.137 41.929 40.800 -0.014 0.000 1.050 419 D HN 0.751 nan 8.370 nan 0.000 0.524 420 G N 2.886 111.681 108.800 -0.009 0.000 2.598 420 G HA2 -0.185 3.774 3.960 -0.003 0.000 0.215 420 G HA3 -0.185 3.774 3.960 -0.003 0.000 0.215 420 G C 1.314 176.213 174.900 -0.002 0.000 1.131 420 G CA 0.243 45.340 45.100 -0.004 0.000 0.785 420 G HN 0.422 nan 8.290 nan 0.000 0.539 421 K N 0.434 120.832 120.400 -0.003 0.000 2.209 421 K HA -0.064 4.255 4.320 -0.003 0.000 0.204 421 K C 1.835 178.434 176.600 -0.001 0.000 1.048 421 K CA 1.380 57.666 56.287 -0.002 0.000 0.940 421 K CB -0.012 32.487 32.500 -0.003 0.000 0.729 421 K HN 0.515 nan 8.250 nan 0.000 0.451 422 K N -0.818 119.581 120.400 -0.001 0.000 2.536 422 K HA 0.181 4.499 4.320 -0.003 0.000 0.203 422 K C -0.457 176.144 176.600 0.000 0.000 1.063 422 K CA -0.378 55.909 56.287 -0.001 0.000 1.063 422 K CB 0.305 32.805 32.500 -0.000 0.000 0.843 422 K HN -0.201 nan 8.250 nan 0.000 0.521 423 N N 2.552 121.253 118.700 0.001 0.000 2.688 423 N HA -0.224 4.515 4.740 -0.003 0.000 0.258 423 N C -1.498 174.016 175.510 0.007 0.000 1.016 423 N CA 0.897 53.949 53.050 0.003 0.000 0.747 423 N CB -1.221 37.267 38.487 0.001 0.000 0.895 423 N HN 0.710 nan 8.380 nan 0.000 0.543 424 N N -0.218 118.485 118.700 0.006 0.000 2.314 424 N HA 0.558 5.296 4.740 -0.003 0.000 0.304 424 N C -1.280 174.231 175.510 0.001 0.000 1.073 424 N CA -0.429 52.629 53.050 0.013 0.000 0.822 424 N CB 1.761 40.254 38.487 0.011 0.000 1.280 424 N HN -0.084 nan 8.380 nan 0.000 0.489 425 V N 2.098 122.023 119.914 0.019 0.000 2.483 425 V HA 0.363 4.481 4.120 -0.003 0.000 0.297 425 V C -0.121 175.958 176.094 -0.026 0.000 1.027 425 V CA -0.594 61.672 62.300 -0.056 0.000 0.855 425 V CB 1.489 33.267 31.823 -0.074 0.000 0.995 425 V HN 0.659 nan 8.190 nan 0.000 0.424 426 T N 5.645 120.131 114.554 -0.112 0.000 2.795 426 T HA 0.696 5.044 4.350 -0.003 0.000 0.282 426 T C -0.664 173.949 174.700 -0.146 0.000 0.980 426 T CA -0.024 62.069 62.100 -0.011 0.000 1.012 426 T CB 0.635 69.502 68.868 -0.001 0.000 0.936 426 T HN 0.321 nan 8.240 nan 0.000 0.457 427 F N 1.826 121.779 119.950 0.005 0.000 2.508 427 F HA 0.652 5.177 4.527 -0.003 0.000 0.325 427 F C 0.448 176.251 175.800 0.005 0.000 1.090 427 F CA -0.787 57.217 58.000 0.006 0.000 0.945 427 F CB 1.845 40.850 39.000 0.007 0.000 1.156 427 F HN 0.405 nan 8.300 nan 0.000 0.463 428 D N 0.460 120.962 120.400 0.170 0.000 2.623 428 D HA 0.357 4.996 4.640 -0.003 0.000 0.241 428 D C -1.426 174.924 176.300 0.083 0.000 1.241 428 D CA -0.320 53.743 54.000 0.106 0.000 0.788 428 D CB 2.769 43.608 40.800 0.063 0.000 1.413 428 D HN 0.160 nan 8.370 nan 0.000 0.429 429 V N 1.501 121.452 119.914 0.061 0.000 2.555 429 V HA 0.543 4.661 4.120 -0.003 0.000 0.286 429 V C 0.861 176.975 176.094 0.033 0.000 1.044 429 V CA -0.471 61.856 62.300 0.045 0.000 1.026 429 V CB 0.847 32.691 31.823 0.035 0.000 0.981 429 V HN 0.708 nan 8.190 nan 0.000 0.480 430 A N 6.013 128.850 122.820 0.028 0.000 2.483 430 A HA 0.252 4.570 4.320 -0.003 0.000 0.238 430 A C 1.287 178.882 177.584 0.018 0.000 1.070 430 A CA -0.174 51.876 52.037 0.020 0.000 0.770 430 A CB 0.119 19.129 19.000 0.017 0.000 1.008 430 A HN 0.803 nan 8.150 nan 0.000 0.497 431 R N 0.626 121.135 120.500 0.015 0.000 2.276 431 R HA 0.009 4.347 4.340 -0.003 0.000 0.203 431 R C -0.728 175.579 176.300 0.011 0.000 1.017 431 R CA 0.635 56.743 56.100 0.013 0.000 1.010 431 R CB -0.002 30.304 30.300 0.011 0.000 0.900 431 R HN 0.710 nan 8.270 nan 0.000 0.469 432 D N 1.161 121.568 120.400 0.011 0.000 2.440 432 D HA 0.291 4.929 4.640 -0.003 0.000 0.239 432 D C -0.192 176.115 176.300 0.012 0.000 1.084 432 D CA -0.233 53.773 54.000 0.010 0.000 0.843 432 D CB 2.032 42.837 40.800 0.008 0.000 1.097 432 D HN -0.108 nan 8.370 nan 0.000 0.531 433 L N 1.144 122.375 121.223 0.013 0.000 2.331 433 L HA 0.438 4.776 4.340 -0.003 0.000 0.275 433 L C 0.350 177.229 176.870 0.014 0.000 1.022 433 L CA -0.555 54.294 54.840 0.015 0.000 0.812 433 L CB 1.906 43.975 42.059 0.016 0.000 1.257 433 L HN 0.145 nan 8.230 nan 0.000 0.435 434 T N 3.865 118.428 114.554 0.015 0.000 2.791 434 T HA 0.673 5.021 4.350 -0.003 0.000 0.288 434 T C -0.308 174.401 174.700 0.016 0.000 0.999 434 T CA -0.346 61.762 62.100 0.014 0.000 0.952 434 T CB 0.821 69.697 68.868 0.013 0.000 0.938 434 T HN 0.266 nan 8.240 nan 0.000 0.444 435 L N 2.114 123.348 121.223 0.017 0.000 2.327 435 L HA 0.572 4.910 4.340 -0.003 0.000 0.258 435 L C 1.244 178.126 176.870 0.020 0.000 1.024 435 L CA -1.014 53.837 54.840 0.019 0.000 0.825 435 L CB 2.451 44.522 42.059 0.020 0.000 1.386 435 L HN 0.459 nan 8.230 nan 0.000 0.417 436 K N 0.146 120.558 120.400 0.020 0.000 2.168 436 K HA 0.131 4.449 4.320 -0.003 0.000 0.201 436 K C 0.207 176.823 176.600 0.026 0.000 1.049 436 K CA 0.801 57.100 56.287 0.021 0.000 0.974 436 K CB 0.535 33.043 32.500 0.015 0.000 0.792 436 K HN 0.683 nan 8.250 nan 0.000 0.463 437 S N -0.570 115.144 115.700 0.025 0.000 2.567 437 S HA 0.504 4.973 4.470 -0.003 0.000 0.270 437 S C -0.977 173.640 174.600 0.027 0.000 1.152 437 S CA -1.102 57.116 58.200 0.030 0.000 0.835 437 S CB 1.341 64.553 63.200 0.021 0.000 1.115 437 S HN 0.098 nan 8.310 nan 0.000 0.459 438 I N 1.070 121.660 120.570 0.035 0.000 2.499 438 I HA 0.487 4.655 4.170 -0.003 0.000 0.288 438 I C -0.738 175.399 176.117 0.033 0.000 1.048 438 I CA -0.640 60.678 61.300 0.030 0.000 1.062 438 I CB 2.342 40.360 38.000 0.030 0.000 1.238 438 I HN 0.549 nan 8.210 nan 0.000 0.426 439 K N 6.643 127.057 120.400 0.024 0.000 2.292 439 K HA 0.708 5.027 4.320 -0.003 0.000 0.257 439 K C -1.399 175.213 176.600 0.020 0.000 0.940 439 K CA -0.739 55.561 56.287 0.023 0.000 0.811 439 K CB 2.306 34.814 32.500 0.012 0.000 1.120 439 K HN 0.365 nan 8.250 nan 0.000 0.428 440 L N 3.230 124.467 121.223 0.023 0.000 2.462 440 L HA 0.191 4.530 4.340 -0.003 0.000 0.255 440 L C 0.084 176.965 176.870 0.018 0.000 1.076 440 L CA -0.304 54.548 54.840 0.019 0.000 0.920 440 L CB 0.600 42.671 42.059 0.020 0.000 1.214 440 L HN 0.750 nan 8.230 nan 0.000 0.472 441 D N 2.962 123.370 120.400 0.014 0.000 3.927 441 D HA -0.291 4.347 4.640 -0.003 0.000 0.142 441 D C 1.580 177.889 176.300 0.016 0.000 0.830 441 D CA 2.356 56.363 54.000 0.012 0.000 1.091 441 D CB -0.787 40.020 40.800 0.011 0.000 0.495 441 D HN 0.604 nan 8.370 nan 0.000 0.489 442 G N -0.576 108.235 108.800 0.019 0.000 2.920 442 G HA2 0.312 4.270 3.960 -0.003 0.000 0.208 442 G HA3 0.312 4.270 3.960 -0.003 0.000 0.208 442 G C 0.440 175.365 174.900 0.043 0.000 1.159 442 G CA 0.755 45.870 45.100 0.025 0.000 0.784 442 G HN 0.384 nan 8.290 nan 0.000 0.535 443 V N 1.061 121.001 119.914 0.044 0.000 2.439 443 V HA 0.503 4.621 4.120 -0.003 0.000 0.282 443 V C -0.058 176.081 176.094 0.075 0.000 1.039 443 V CA -0.258 62.080 62.300 0.062 0.000 0.913 443 V CB 1.537 33.386 31.823 0.044 0.000 0.983 443 V HN 0.066 nan 8.190 nan 0.000 0.460 444 T N 5.858 120.488 114.554 0.126 0.000 2.861 444 T HA 0.603 4.951 4.350 -0.003 0.000 0.287 444 T C -0.987 173.828 174.700 0.192 0.000 1.003 444 T CA -0.362 61.820 62.100 0.137 0.000 0.977 444 T CB 1.619 70.559 68.868 0.120 0.000 0.996 444 T HN 0.400 nan 8.240 nan 0.000 0.448 445 L N 4.859 126.160 121.223 0.131 0.000 2.325 445 L HA 0.722 5.060 4.340 -0.003 0.000 0.281 445 L C -0.561 176.380 176.870 0.120 0.000 1.004 445 L CA -0.215 54.698 54.840 0.120 0.000 0.823 445 L CB 0.903 42.999 42.059 0.062 0.000 1.236 445 L HN 0.846 nan 8.230 nan 0.000 0.415 446 N N 1.404 120.199 118.700 0.158 0.000 3.418 446 N HA 0.273 5.012 4.740 -0.003 0.000 0.316 446 N C 0.002 175.578 175.510 0.110 0.000 1.601 446 N CA -0.590 52.532 53.050 0.119 0.000 0.805 446 N CB 0.333 38.884 38.487 0.107 0.000 1.873 446 N HN 0.430 nan 8.380 nan 0.000 0.615 447 E N -1.137 119.114 120.200 0.085 0.000 2.418 447 E HA 0.001 4.350 4.350 -0.003 0.000 0.197 447 E C 0.296 176.947 176.600 0.086 0.000 1.026 447 E CA 1.194 57.635 56.400 0.067 0.000 0.862 447 E CB -0.203 29.525 29.700 0.046 0.000 0.799 447 E HN 0.606 nan 8.360 nan 0.000 0.518 448 T N -0.629 114.014 114.554 0.149 0.000 3.031 448 T HA 0.242 4.591 4.350 -0.003 0.000 0.254 448 T C 0.685 175.466 174.700 0.136 0.000 1.060 448 T CA 0.590 62.799 62.100 0.181 0.000 1.135 448 T CB 0.679 69.716 68.868 0.281 0.000 0.896 448 T HN 0.372 nan 8.240 nan 0.000 0.472 449 G N 0.660 109.547 108.800 0.146 0.000 2.398 449 G HA2 0.352 4.310 3.960 -0.003 0.000 0.251 449 G HA3 0.352 4.310 3.960 -0.003 0.000 0.251 449 G C -2.286 172.521 174.900 -0.155 0.000 1.277 449 G CA -0.860 44.182 45.100 -0.095 0.000 0.927 449 G HN 0.272 nan 8.290 nan 0.000 0.477 450 L N 0.378 121.367 121.223 -0.390 0.000 2.307 450 L HA 0.903 5.241 4.340 -0.003 0.000 0.284 450 L C -1.464 175.079 176.870 -0.546 0.000 1.023 450 L CA -0.924 53.759 54.840 -0.261 0.000 0.810 450 L CB 0.915 42.882 42.059 -0.153 0.000 1.231 450 L HN 0.401 nan 8.230 nan 0.000 0.423 451 F N 5.721 125.671 119.950 0.001 0.000 2.547 451 F HA 0.527 5.053 4.527 -0.002 0.000 0.316 451 F C -0.342 175.458 175.800 -0.000 0.000 1.121 451 F CA -0.826 57.174 58.000 0.000 0.000 0.911 451 F CB 1.657 40.658 39.000 0.000 0.000 1.179 451 F HN 0.150 nan 8.300 nan 0.000 0.443 452 I N 2.891 123.547 120.570 0.143 0.000 2.331 452 I HA 0.354 4.523 4.170 -0.003 0.000 0.292 452 I C 0.510 176.689 176.117 0.104 0.000 0.998 452 I CA -0.895 60.462 61.300 0.094 0.000 1.267 452 I CB 0.972 38.999 38.000 0.046 0.000 1.386 452 I HN 0.685 nan 8.210 nan 0.000 0.476 453 A N 5.346 128.213 122.820 0.078 0.000 2.561 453 A HA 0.034 4.352 4.320 -0.003 0.000 0.251 453 A C 0.984 178.596 177.584 0.046 0.000 1.062 453 A CA 0.399 52.469 52.037 0.056 0.000 0.761 453 A CB -0.938 18.081 19.000 0.032 0.000 0.986 453 A HN 0.942 nan 8.150 nan 0.000 0.510 454 N N 0.193 118.921 118.700 0.046 0.000 2.714 454 N HA -0.211 4.527 4.740 -0.003 0.000 0.250 454 N C 0.450 175.982 175.510 0.037 0.000 1.117 454 N CA 1.000 54.072 53.050 0.036 0.000 0.719 454 N CB -0.982 37.518 38.487 0.021 0.000 1.081 454 N HN 1.137 nan 8.380 nan 0.000 0.557 455 G N -0.755 108.076 108.800 0.051 0.000 3.058 455 G HA2 0.650 4.608 3.960 -0.003 0.000 0.282 455 G HA3 0.650 4.608 3.960 -0.003 0.000 0.282 455 G C -2.905 172.019 174.900 0.039 0.000 1.248 455 G CA -0.752 44.370 45.100 0.037 0.000 0.822 455 G HN -0.085 nan 8.290 nan 0.000 0.579 456 P HA 0.237 nan 4.420 nan 0.000 0.268 456 P C -0.789 176.498 177.300 -0.022 0.000 1.208 456 P CA 0.174 63.272 63.100 -0.004 0.000 0.777 456 P CB 0.602 32.292 31.700 -0.017 0.000 0.875 457 Q N 0.663 120.418 119.800 -0.075 0.000 2.418 457 Q HA 0.678 5.016 4.340 -0.003 0.000 0.282 457 Q C -1.620 174.236 176.000 -0.240 0.000 1.044 457 Q CA -0.912 54.757 55.803 -0.224 0.000 0.813 457 Q CB 1.627 30.213 28.738 -0.253 0.000 1.428 457 Q HN 0.129 nan 8.270 nan 0.000 0.402 458 I N 2.439 122.793 120.570 -0.359 0.000 2.439 458 I HA 0.457 4.625 4.170 -0.003 0.000 0.283 458 I C -0.280 175.660 176.117 -0.295 0.000 1.023 458 I CA -0.294 60.860 61.300 -0.244 0.000 1.100 458 I CB 1.009 38.906 38.000 -0.171 0.000 1.238 458 I HN 0.992 nan 8.210 nan 0.000 0.445 459 T N 1.327 115.767 114.554 -0.190 0.000 2.804 459 T HA 0.684 5.033 4.350 -0.003 0.000 0.290 459 T C 1.034 175.699 174.700 -0.059 0.000 1.099 459 T CA -0.062 61.961 62.100 -0.129 0.000 1.011 459 T CB 2.069 70.891 68.868 -0.076 0.000 1.291 459 T HN 0.420 nan 8.240 nan 0.000 0.523 460 A N 0.647 123.452 122.820 -0.024 0.000 1.972 460 A HA 0.049 4.367 4.320 -0.003 0.000 0.219 460 A C 2.377 179.955 177.584 -0.010 0.000 1.169 460 A CA 2.039 54.068 52.037 -0.012 0.000 0.635 460 A CB -1.470 17.531 19.000 0.002 0.000 0.810 460 A HN 0.798 nan 8.150 nan 0.000 0.446 461 S N -1.299 114.398 115.700 -0.005 0.000 2.447 461 S HA 0.354 4.822 4.470 -0.003 0.000 0.233 461 S C 1.034 175.628 174.600 -0.010 0.000 1.006 461 S CA 0.885 59.084 58.200 -0.001 0.000 0.957 461 S CB -0.238 62.968 63.200 0.010 0.000 0.773 461 S HN 1.487 nan 8.310 nan 0.000 0.507 462 G N 0.233 109.019 108.800 -0.024 0.000 2.334 462 G HA2 0.070 4.028 3.960 -0.003 0.000 0.315 462 G HA3 0.070 4.028 3.960 -0.003 0.000 0.315 462 G C -1.367 173.506 174.900 -0.045 0.000 1.284 462 G CA -1.083 43.999 45.100 -0.028 0.000 0.985 462 G HN 0.170 nan 8.290 nan 0.000 0.504 463 I N 1.549 122.096 120.570 -0.040 0.000 2.353 463 I HA 0.331 4.499 4.170 -0.003 0.000 0.293 463 I C -0.109 175.986 176.117 -0.035 0.000 0.992 463 I CA -0.803 60.468 61.300 -0.048 0.000 1.268 463 I CB 1.640 39.617 38.000 -0.039 0.000 1.387 463 I HN 0.424 nan 8.210 nan 0.000 0.478 464 N N 4.969 123.645 118.700 -0.040 0.000 2.417 464 N HA 0.356 5.094 4.740 -0.003 0.000 0.274 464 N C 0.184 175.682 175.510 -0.020 0.000 0.987 464 N CA -0.327 52.711 53.050 -0.020 0.000 0.912 464 N CB 2.101 40.583 38.487 -0.008 0.000 1.177 464 N HN 0.724 nan 8.380 nan 0.000 0.490 465 A N 2.234 125.046 122.820 -0.013 0.000 2.238 465 A HA 0.272 4.590 4.320 -0.003 0.000 0.208 465 A C 1.285 178.865 177.584 -0.007 0.000 1.177 465 A CA 0.602 52.631 52.037 -0.013 0.000 0.804 465 A CB -0.644 18.349 19.000 -0.012 0.000 0.823 465 A HN 1.052 nan 8.150 nan 0.000 0.482 466 G N -1.302 107.498 108.800 -0.000 0.000 2.176 466 G HA2 -0.175 3.784 3.960 -0.003 0.000 0.252 466 G HA3 -0.175 3.784 3.960 -0.003 0.000 0.252 466 G C 0.590 175.492 174.900 0.003 0.000 1.024 466 G CA 0.540 45.644 45.100 0.007 0.000 0.755 466 G HN 1.291 nan 8.290 nan 0.000 0.507 467 S N -1.734 113.965 115.700 -0.001 0.000 3.476 467 S HA -0.199 4.269 4.470 -0.003 0.000 0.309 467 S C 0.755 175.348 174.600 -0.010 0.000 1.222 467 S CA 2.001 60.198 58.200 -0.006 0.000 0.922 467 S CB -0.668 62.531 63.200 -0.003 0.000 1.023 467 S HN 1.040 nan 8.310 nan 0.000 0.591 468 Q N 0.568 120.362 119.800 -0.011 0.000 2.297 468 Q HA 0.478 4.816 4.340 -0.003 0.000 0.269 468 Q C 0.302 176.290 176.000 -0.020 0.000 1.051 468 Q CA -0.666 55.128 55.803 -0.015 0.000 0.869 468 Q CB 0.906 29.638 28.738 -0.011 0.000 1.346 468 Q HN 0.342 nan 8.270 nan 0.000 0.457 469 K N 0.839 121.224 120.400 -0.025 0.000 2.276 469 K HA 0.297 4.615 4.320 -0.003 0.000 0.259 469 K C -0.023 176.566 176.600 -0.019 0.000 1.001 469 K CA 0.019 56.288 56.287 -0.029 0.000 0.927 469 K CB 0.411 32.888 32.500 -0.038 0.000 0.969 469 K HN 0.430 nan 8.250 nan 0.000 0.490 470 I N 2.221 122.782 120.570 -0.016 0.000 2.330 470 I HA 0.082 4.251 4.170 -0.003 0.000 0.289 470 I C 0.608 176.722 176.117 -0.004 0.000 1.001 470 I CA -0.513 60.781 61.300 -0.009 0.000 1.193 470 I CB 1.369 39.365 38.000 -0.006 0.000 1.345 470 I HN 0.690 nan 8.210 nan 0.000 0.461 471 T N 1.137 115.689 114.554 -0.003 0.000 2.936 471 T HA 0.596 4.944 4.350 -0.003 0.000 0.282 471 T C 0.887 175.590 174.700 0.006 0.000 1.003 471 T CA -0.137 61.964 62.100 0.002 0.000 1.005 471 T CB 1.688 70.556 68.868 -0.001 0.000 1.097 471 T HN 0.984 nan 8.240 nan 0.000 0.532 472 G N 0.053 108.859 108.800 0.010 0.000 2.295 472 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.287 472 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.287 472 G C -0.148 174.759 174.900 0.011 0.000 1.055 472 G CA -0.006 45.100 45.100 0.010 0.000 0.922 472 G HN 1.095 nan 8.290 nan 0.000 0.503 473 V N 0.368 120.292 119.914 0.017 0.000 2.370 473 V HA 0.754 4.872 4.120 -0.003 0.000 0.279 473 V C 0.892 176.998 176.094 0.020 0.000 1.029 473 V CA -0.330 61.981 62.300 0.018 0.000 0.870 473 V CB 1.213 33.050 31.823 0.022 0.000 0.984 473 V HN 1.019 nan 8.190 nan 0.000 0.451 474 A N 4.277 127.105 122.820 0.014 0.000 2.287 474 A HA 0.505 4.823 4.320 -0.003 0.000 0.273 474 A C 0.293 177.884 177.584 0.013 0.000 1.091 474 A CA -0.532 51.512 52.037 0.012 0.000 0.817 474 A CB 0.243 19.247 19.000 0.008 0.000 1.069 474 A HN 0.827 nan 8.150 nan 0.000 0.492 475 E N 0.122 120.328 120.200 0.009 0.000 2.384 475 E HA 0.325 4.673 4.350 -0.003 0.000 0.266 475 E C 0.501 177.105 176.600 0.005 0.000 1.012 475 E CA 0.187 56.591 56.400 0.007 0.000 0.901 475 E CB 0.688 30.389 29.700 0.001 0.000 0.967 475 E HN 0.713 nan 8.360 nan 0.000 0.435 476 G N 0.738 109.542 108.800 0.006 0.000 2.415 476 G HA2 0.217 4.175 3.960 -0.003 0.000 0.269 476 G HA3 0.217 4.175 3.960 -0.003 0.000 0.269 476 G C 0.680 175.581 174.900 0.001 0.000 1.209 476 G CA -0.105 44.998 45.100 0.004 0.000 0.835 476 G HN 0.592 nan 8.290 nan 0.000 0.534 477 T N -1.977 112.577 114.554 0.001 0.000 2.992 477 T HA 0.194 4.542 4.350 -0.003 0.000 0.255 477 T C 0.113 174.812 174.700 -0.001 0.000 0.938 477 T CA -0.095 62.005 62.100 -0.001 0.000 0.895 477 T CB 0.517 69.384 68.868 -0.001 0.000 1.221 477 T HN 0.342 nan 8.240 nan 0.000 0.512 478 D N 1.031 121.431 120.400 0.000 0.000 2.268 478 D HA 0.673 5.312 4.640 -0.003 0.000 0.249 478 D C 1.423 177.723 176.300 0.001 0.000 1.008 478 D CA 0.008 54.008 54.000 0.000 0.000 0.939 478 D CB 1.846 42.646 40.800 0.000 0.000 1.170 478 D HN 0.208 nan 8.370 nan 0.000 0.468 479 A N 1.812 124.632 122.820 0.001 0.000 1.927 479 A HA -0.225 4.093 4.320 -0.003 0.000 0.220 479 A C 1.368 178.953 177.584 0.002 0.000 1.185 479 A CA 1.476 53.514 52.037 0.001 0.000 0.639 479 A CB -0.281 18.719 19.000 0.001 0.000 0.820 479 A HN 0.520 nan 8.150 nan 0.000 0.451 480 N N 0.529 119.230 118.700 0.001 0.000 2.268 480 N HA 0.050 4.789 4.740 -0.003 0.000 0.204 480 N C -0.944 174.567 175.510 0.002 0.000 1.124 480 N CA 0.037 53.088 53.050 0.002 0.000 0.838 480 N CB 0.163 38.650 38.487 0.001 0.000 0.994 480 N HN 0.409 nan 8.380 nan 0.000 0.489 481 D N 1.091 121.493 120.400 0.003 0.000 2.341 481 D HA 0.222 4.861 4.640 -0.003 0.000 0.245 481 D C 0.452 176.756 176.300 0.006 0.000 1.106 481 D CA -0.094 53.908 54.000 0.004 0.000 0.905 481 D CB 1.243 42.045 40.800 0.004 0.000 1.202 481 D HN 0.101 nan 8.370 nan 0.000 0.426 482 A N 1.470 124.294 122.820 0.008 0.000 2.466 482 A HA 0.289 4.607 4.320 -0.003 0.000 0.238 482 A C 0.026 177.620 177.584 0.016 0.000 1.074 482 A CA -0.338 51.706 52.037 0.012 0.000 0.774 482 A CB 0.403 19.410 19.000 0.012 0.000 1.015 482 A HN 0.356 nan 8.150 nan 0.000 0.498 483 V N 3.140 123.068 119.914 0.023 0.000 2.427 483 V HA 0.292 4.410 4.120 -0.003 0.000 0.286 483 V C 0.166 176.289 176.094 0.049 0.000 1.034 483 V CA -0.636 61.682 62.300 0.030 0.000 0.893 483 V CB 1.180 33.021 31.823 0.031 0.000 0.982 483 V HN 1.086 nan 8.190 nan 0.000 0.452 484 N N 2.872 121.603 118.700 0.051 0.000 2.476 484 N HA 0.247 4.985 4.740 -0.003 0.000 0.276 484 N C 0.394 175.979 175.510 0.125 0.000 1.204 484 N CA -0.822 52.279 53.050 0.086 0.000 0.974 484 N CB 0.649 39.177 38.487 0.068 0.000 1.204 484 N HN 0.394 nan 8.380 nan 0.000 0.543 485 F N 0.245 120.194 119.950 -0.002 0.000 2.234 485 F HA 0.233 4.758 4.527 -0.003 0.000 0.299 485 F C 2.047 177.847 175.800 -0.001 0.000 1.087 485 F CA 1.604 59.604 58.000 -0.001 0.000 1.340 485 F CB -0.654 38.345 39.000 -0.001 0.000 1.031 485 F HN 0.669 nan 8.300 nan 0.000 0.500 486 G N -0.419 108.355 108.800 -0.044 0.000 2.442 486 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.219 486 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.219 486 G C 1.514 176.325 174.900 -0.149 0.000 1.141 486 G CA 0.779 45.801 45.100 -0.130 0.000 0.763 486 G HN 0.445 nan 8.290 nan 0.000 0.554 487 Q N -0.813 118.933 119.800 -0.090 0.000 2.119 487 Q HA 0.016 4.354 4.340 -0.003 0.000 0.201 487 Q C 2.465 178.402 176.000 -0.106 0.000 0.972 487 Q CA 0.804 56.563 55.803 -0.074 0.000 0.847 487 Q CB -0.212 28.508 28.738 -0.030 0.000 0.903 487 Q HN 0.419 nan 8.270 nan 0.000 0.433 488 L N 1.147 122.285 121.223 -0.142 0.000 2.056 488 L HA -0.156 4.182 4.340 -0.003 0.000 0.207 488 L C 1.889 178.614 176.870 -0.241 0.000 1.078 488 L CA 1.778 56.527 54.840 -0.152 0.000 0.749 488 L CB -0.220 41.782 42.059 -0.095 0.000 0.901 488 L HN -0.045 nan 8.230 nan 0.000 0.433 489 K N -0.014 120.137 120.400 -0.414 0.000 2.097 489 K HA -0.139 4.179 4.320 -0.003 0.000 0.205 489 K C 2.078 178.565 176.600 -0.187 0.000 1.050 489 K CA 1.196 57.268 56.287 -0.357 0.000 0.938 489 K CB -0.214 32.006 32.500 -0.466 0.000 0.718 489 K HN 0.417 nan 8.250 nan 0.000 0.442 490 K N 0.553 120.863 120.400 -0.151 0.000 2.057 490 K HA -0.012 4.306 4.320 -0.003 0.000 0.207 490 K C 2.210 178.767 176.600 -0.072 0.000 1.049 490 K CA 0.986 57.218 56.287 -0.092 0.000 0.931 490 K CB -0.090 32.367 32.500 -0.072 0.000 0.714 490 K HN 0.081 nan 8.250 nan 0.000 0.440 491 I N 0.827 121.353 120.570 -0.072 0.000 2.353 491 I HA -0.215 3.954 4.170 -0.003 0.000 0.248 491 I C 2.523 178.611 176.117 -0.048 0.000 1.119 491 I CA 1.066 62.336 61.300 -0.050 0.000 1.417 491 I CB -0.210 37.765 38.000 -0.041 0.000 1.078 491 I HN 0.287 nan 8.210 nan 0.000 0.421 492 E N 0.695 120.857 120.200 -0.064 0.000 2.110 492 E HA -0.201 4.148 4.350 -0.003 0.000 0.193 492 E C 1.982 178.556 176.600 -0.044 0.000 0.988 492 E CA 1.681 58.050 56.400 -0.051 0.000 0.804 492 E CB 0.152 29.813 29.700 -0.065 0.000 0.745 492 E HN 0.386 nan 8.360 nan 0.000 0.458 493 T N 0.802 115.324 114.554 -0.053 0.000 2.812 493 T HA -0.159 4.190 4.350 -0.003 0.000 0.264 493 T C 1.555 176.236 174.700 -0.031 0.000 1.042 493 T CA 1.468 63.544 62.100 -0.041 0.000 1.140 493 T CB -0.194 68.646 68.868 -0.048 0.000 0.870 493 T HN 0.393 nan 8.240 nan 0.000 0.445 494 E N 2.119 122.300 120.200 -0.031 0.000 2.268 494 E HA -0.064 4.284 4.350 -0.003 0.000 0.195 494 E C 1.795 178.384 176.600 -0.019 0.000 0.995 494 E CA 0.804 57.190 56.400 -0.024 0.000 0.836 494 E CB -0.690 28.995 29.700 -0.024 0.000 0.763 494 E HN 0.471 nan 8.360 nan 0.000 0.491 495 V N -1.816 118.087 119.914 -0.019 0.000 3.620 495 V HA 0.211 4.329 4.120 -0.003 0.000 0.286 495 V C 1.518 177.605 176.094 -0.012 0.000 1.288 495 V CA 0.148 62.440 62.300 -0.014 0.000 1.178 495 V CB -0.389 31.427 31.823 -0.013 0.000 0.986 495 V HN 0.044 nan 8.190 nan 0.000 0.431 496 K N 1.895 122.287 120.400 -0.013 0.000 2.001 496 K HA -0.138 4.180 4.320 -0.003 0.000 0.208 496 K C 2.236 178.832 176.600 -0.008 0.000 1.048 496 K CA 2.003 58.284 56.287 -0.010 0.000 0.932 496 K CB -0.138 32.355 32.500 -0.011 0.000 0.715 496 K HN 0.837 nan 8.250 nan 0.000 0.437 497 E N 0.515 120.710 120.200 -0.009 0.000 2.106 497 E HA -0.146 4.202 4.350 -0.003 0.000 0.192 497 E C 1.285 177.881 176.600 -0.006 0.000 0.984 497 E CA 0.783 57.179 56.400 -0.007 0.000 0.806 497 E CB 0.154 29.850 29.700 -0.008 0.000 0.750 497 E HN 0.085 nan 8.360 nan 0.000 0.458 498 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 498 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 498 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 498 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 498 Q HN 0.000 nan 8.270 nan 0.000 0.481