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 2nq8_1_C DATA FIRST_RESID 366 DATA SEQUENCE YTFIDYAIEY SEKYAPLRQK LLSTDIGSVA SFLLSRESRA ITGQTIYVDN DATA SEQUENCE GLNIMFLPDD 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 366 Y HA 0.000 nan 4.550 nan 0.000 0.201 366 Y C 0.000 175.942 175.900 0.070 0.000 1.272 366 Y CA 0.000 58.130 58.100 0.051 0.000 1.940 366 Y CB 0.000 38.489 38.460 0.048 0.000 1.050 367 T N -2.473 112.228 114.554 0.246 0.000 0.541 367 T HA -0.353 3.997 4.350 -0.000 0.000 0.774 367 T C 0.135 174.925 174.700 0.150 0.000 0.992 367 T CA 0.711 62.912 62.100 0.169 0.000 4.077 367 T CB -0.970 67.963 68.868 0.109 0.000 2.303 367 T HN 0.813 nan 8.240 nan 0.000 0.398 368 F N 3.000 122.991 119.950 0.068 0.000 2.120 368 F HA -0.074 4.453 4.527 -0.000 0.000 0.300 368 F C 2.105 177.942 175.800 0.062 0.000 1.095 368 F CA 1.942 59.996 58.000 0.090 0.000 1.249 368 F CB -0.403 38.639 39.000 0.071 0.000 0.995 368 F HN 0.731 nan 8.300 nan 0.000 0.480 369 I N 0.960 121.472 120.570 -0.097 0.000 2.286 369 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 369 I C 2.034 177.986 176.117 -0.274 0.000 1.115 369 I CA 1.776 62.938 61.300 -0.230 0.000 1.392 369 I CB -0.822 37.165 38.000 -0.022 0.000 1.065 369 I HN 0.160 nan 8.210 nan 0.000 0.418 370 D N -0.875 119.370 120.400 -0.258 0.000 2.178 370 D HA -0.231 4.409 4.640 -0.000 0.000 0.202 370 D C 1.946 177.964 176.300 -0.471 0.000 0.974 370 D CA 1.228 55.013 54.000 -0.358 0.000 0.841 370 D CB -0.255 40.289 40.800 -0.428 0.000 0.953 370 D HN 0.456 nan 8.370 nan 0.000 0.478 371 Y N 2.005 121.921 120.300 -0.639 0.000 2.163 371 Y HA -0.121 4.428 4.550 -0.000 0.000 0.288 371 Y C 2.233 177.986 175.900 -0.246 0.000 1.136 371 Y CA 1.450 59.293 58.100 -0.428 0.000 1.147 371 Y CB -0.556 37.773 38.460 -0.219 0.000 0.987 371 Y HN -0.080 nan 8.280 nan 0.000 0.509 372 A N 0.873 123.331 122.820 -0.603 0.000 1.908 372 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 372 A C 2.438 179.821 177.584 -0.336 0.000 1.181 372 A CA 1.896 53.563 52.037 -0.617 0.000 0.627 372 A CB -1.328 17.289 19.000 -0.639 0.000 0.818 372 A HN 0.710 nan 8.150 nan 0.000 0.445 373 I N -0.933 119.477 120.570 -0.266 0.000 2.315 373 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 373 I C 2.271 178.309 176.117 -0.131 0.000 1.117 373 I CA 2.034 63.238 61.300 -0.160 0.000 1.404 373 I CB -0.203 37.717 38.000 -0.134 0.000 1.071 373 I HN 0.570 nan 8.210 nan 0.000 0.419 374 E N -0.024 120.084 120.200 -0.152 0.000 2.072 374 E HA -0.314 4.036 4.350 -0.000 0.000 0.191 374 E C 2.172 178.719 176.600 -0.089 0.000 0.985 374 E CA 1.477 57.822 56.400 -0.093 0.000 0.801 374 E CB -0.355 29.328 29.700 -0.029 0.000 0.750 374 E HN 0.657 nan 8.360 nan 0.000 0.452 375 Y N 0.722 120.871 120.300 -0.253 0.000 2.181 375 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 375 Y C 2.627 178.481 175.900 -0.077 0.000 1.146 375 Y CA 1.887 59.891 58.100 -0.160 0.000 1.164 375 Y CB -0.468 37.759 38.460 -0.388 0.000 0.982 375 Y HN 0.035 nan 8.280 nan 0.000 0.515 376 S N -0.072 115.677 115.700 0.081 0.000 2.368 376 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 376 S C 1.710 176.277 174.600 -0.055 0.000 1.029 376 S CA 1.619 59.848 58.200 0.050 0.000 0.988 376 S CB -0.393 62.819 63.200 0.019 0.000 0.838 376 S HN 0.662 nan 8.310 nan 0.000 0.462 377 E N 0.115 120.259 120.200 -0.094 0.000 2.516 377 E HA -0.027 4.323 4.350 -0.000 0.000 0.199 377 E C 1.796 178.283 176.600 -0.187 0.000 1.069 377 E CA 0.414 56.746 56.400 -0.113 0.000 0.876 377 E CB 0.127 29.770 29.700 -0.094 0.000 0.843 377 E HN 0.491 nan 8.360 nan 0.000 0.530 378 K N -0.500 119.714 120.400 -0.310 0.000 2.286 378 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 378 K C 0.880 177.103 176.600 -0.627 0.000 1.078 378 K CA 0.282 56.246 56.287 -0.539 0.000 0.957 378 K CB 0.352 32.365 32.500 -0.812 0.000 1.018 378 K HN 0.014 nan 8.250 nan 0.000 0.484 379 Y N 0.605 120.716 120.300 -0.316 0.000 2.462 379 Y HA 0.405 4.955 4.550 -0.000 0.000 0.261 379 Y C 0.454 176.272 175.900 -0.137 0.000 1.146 379 Y CA -0.387 57.548 58.100 -0.274 0.000 1.283 379 Y CB 0.396 38.568 38.460 -0.480 0.000 1.090 379 Y HN 0.015 nan 8.280 nan 0.000 0.526 380 A N 1.070 123.893 122.820 0.006 0.000 2.371 380 A HA 0.247 4.567 4.320 -0.000 0.000 0.257 380 A C -1.394 176.194 177.584 0.006 0.000 1.089 380 A CA -1.106 50.946 52.037 0.026 0.000 0.794 380 A CB 0.156 19.167 19.000 0.018 0.000 1.029 380 A HN 0.103 nan 8.150 nan 0.000 0.488 381 P HA -0.101 nan 4.420 nan 0.000 0.216 381 P C -0.132 177.165 177.300 -0.005 0.000 1.153 381 P CA 1.020 64.124 63.100 0.006 0.000 0.858 381 P CB 0.039 31.744 31.700 0.008 0.000 0.789 382 L N -1.136 120.084 121.223 -0.005 0.000 2.272 382 L HA 0.287 4.627 4.340 -0.000 0.000 0.289 382 L C 1.413 178.270 176.870 -0.022 0.000 1.032 382 L CA -0.002 54.831 54.840 -0.011 0.000 0.810 382 L CB 1.124 43.180 42.059 -0.005 0.000 1.205 382 L HN -0.345 nan 8.230 nan 0.000 0.422 383 R N 1.288 121.770 120.500 -0.030 0.000 2.193 383 R HA 0.027 4.367 4.340 -0.000 0.000 0.213 383 R C 0.754 177.031 176.300 -0.038 0.000 1.055 383 R CA 0.429 56.503 56.100 -0.043 0.000 0.995 383 R CB 0.018 30.289 30.300 -0.047 0.000 0.893 383 R HN 0.747 nan 8.270 nan 0.000 0.459 384 Q N 1.032 120.816 119.800 -0.027 0.000 2.524 384 Q HA -0.055 4.285 4.340 -0.000 0.000 0.246 384 Q C -0.618 175.367 176.000 -0.024 0.000 1.063 384 Q CA 0.132 55.920 55.803 -0.024 0.000 0.945 384 Q CB 0.389 29.117 28.738 -0.017 0.000 1.292 384 Q HN -0.010 nan 8.270 nan 0.000 0.518 385 K N 1.306 121.692 120.400 -0.023 0.000 2.350 385 K HA 0.150 4.470 4.320 -0.000 0.000 0.279 385 K C -0.514 176.077 176.600 -0.015 0.000 1.027 385 K CA -0.542 55.732 56.287 -0.022 0.000 0.969 385 K CB 0.444 32.931 32.500 -0.022 0.000 0.954 385 K HN 0.560 nan 8.250 nan 0.000 0.474 386 L N 6.223 127.438 121.223 -0.014 0.000 2.360 386 L HA 0.246 4.586 4.340 -0.000 0.000 0.276 386 L C -1.018 175.850 176.870 -0.005 0.000 1.121 386 L CA 0.229 55.066 54.840 -0.005 0.000 0.845 386 L CB 0.420 42.479 42.059 -0.001 0.000 1.143 386 L HN 0.549 nan 8.230 nan 0.000 0.452 387 L N 3.952 125.174 121.223 -0.001 0.000 2.344 387 L HA 0.415 4.755 4.340 -0.000 0.000 0.272 387 L C 1.494 178.367 176.870 0.004 0.000 1.035 387 L CA -0.267 54.573 54.840 0.000 0.000 0.807 387 L CB 1.691 43.750 42.059 -0.000 0.000 1.237 387 L HN 0.816 nan 8.230 nan 0.000 0.442 388 S N -1.285 114.417 115.700 0.004 0.000 2.419 388 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 388 S C 1.598 176.204 174.600 0.009 0.000 1.019 388 S CA 1.466 59.670 58.200 0.007 0.000 0.982 388 S CB -0.723 62.481 63.200 0.006 0.000 0.789 388 S HN 0.889 nan 8.310 nan 0.000 0.490 389 T N -1.192 113.367 114.554 0.008 0.000 3.085 389 T HA 0.047 4.397 4.350 -0.000 0.000 0.263 389 T C 1.152 175.860 174.700 0.013 0.000 1.127 389 T CA 0.777 62.883 62.100 0.011 0.000 1.103 389 T CB -0.343 68.530 68.868 0.008 0.000 0.921 389 T HN 0.241 nan 8.240 nan 0.000 0.510 390 D N 1.365 121.772 120.400 0.012 0.000 2.123 390 D HA 0.046 4.686 4.640 -0.000 0.000 0.200 390 D C 1.787 178.100 176.300 0.021 0.000 0.976 390 D CA 0.691 54.699 54.000 0.014 0.000 0.831 390 D CB -0.133 40.674 40.800 0.012 0.000 0.974 390 D HN 0.372 nan 8.370 nan 0.000 0.469 391 I N 0.987 121.570 120.570 0.021 0.000 2.439 391 I HA -0.046 4.124 4.170 -0.000 0.000 0.251 391 I C 2.497 178.631 176.117 0.029 0.000 1.139 391 I CA 0.803 62.118 61.300 0.025 0.000 1.438 391 I CB -0.651 37.359 38.000 0.017 0.000 1.085 391 I HN -0.036 nan 8.210 nan 0.000 0.427 392 G N 0.044 108.859 108.800 0.024 0.000 2.421 392 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 392 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 392 G C 1.827 176.751 174.900 0.039 0.000 1.171 392 G CA 1.227 46.343 45.100 0.026 0.000 0.775 392 G HN 0.499 nan 8.290 nan 0.000 0.543 393 S N 0.407 116.131 115.700 0.039 0.000 2.356 393 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 393 S C 2.295 176.948 174.600 0.089 0.000 1.032 393 S CA 1.562 59.793 58.200 0.052 0.000 1.005 393 S CB -0.681 62.537 63.200 0.031 0.000 0.867 393 S HN 0.114 nan 8.310 nan 0.000 0.449 394 V N 2.760 122.724 119.914 0.084 0.000 2.407 394 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 394 V C 3.156 179.343 176.094 0.156 0.000 1.055 394 V CA 1.671 64.052 62.300 0.135 0.000 1.049 394 V CB -1.582 30.297 31.823 0.094 0.000 0.662 394 V HN 0.690 nan 8.190 nan 0.000 0.455 395 A N -0.812 122.059 122.820 0.086 0.000 1.902 395 A HA -0.233 4.086 4.320 -0.000 0.000 0.217 395 A C 2.545 180.158 177.584 0.047 0.000 1.181 395 A CA 2.174 54.241 52.037 0.050 0.000 0.623 395 A CB -0.806 18.210 19.000 0.027 0.000 0.818 395 A HN 0.467 nan 8.150 nan 0.000 0.443 396 S N -1.211 114.531 115.700 0.070 0.000 2.351 396 S HA -0.208 4.262 4.470 -0.000 0.000 0.220 396 S C 1.775 176.424 174.600 0.082 0.000 1.035 396 S CA 1.871 60.109 58.200 0.065 0.000 1.031 396 S CB -0.569 62.676 63.200 0.075 0.000 0.928 396 S HN 0.675 nan 8.310 nan 0.000 0.433 397 F N 2.146 122.096 119.950 -0.000 0.000 2.091 397 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 397 F C 1.797 177.597 175.800 -0.000 0.000 1.103 397 F CA 1.664 59.664 58.000 0.001 0.000 1.228 397 F CB -0.587 38.414 39.000 0.002 0.000 0.984 397 F HN 0.221 nan 8.300 nan 0.000 0.477 398 L N -0.213 120.830 121.223 -0.300 0.000 2.201 398 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 398 L C 2.190 178.908 176.870 -0.252 0.000 1.105 398 L CA 0.733 55.348 54.840 -0.376 0.000 0.775 398 L CB -0.555 41.427 42.059 -0.129 0.000 0.913 398 L HN 0.237 nan 8.230 nan 0.000 0.440 399 L N -0.843 120.289 121.223 -0.151 0.000 2.558 399 L HA 0.042 4.382 4.340 -0.000 0.000 0.225 399 L C 1.330 178.135 176.870 -0.107 0.000 1.128 399 L CA -0.196 54.583 54.840 -0.102 0.000 0.868 399 L CB -0.118 41.910 42.059 -0.051 0.000 1.006 399 L HN 0.274 nan 8.230 nan 0.000 0.454 400 S N -1.632 113.976 115.700 -0.152 0.000 2.722 400 S HA 0.322 4.792 4.470 -0.000 0.000 0.292 400 S C 1.089 175.601 174.600 -0.147 0.000 1.135 400 S CA -0.860 57.273 58.200 -0.113 0.000 1.003 400 S CB 1.426 64.592 63.200 -0.056 0.000 1.067 400 S HN 0.019 nan 8.310 nan 0.000 0.546 401 R N 0.487 120.938 120.500 -0.081 0.000 2.285 401 R HA 0.024 4.364 4.340 -0.000 0.000 0.213 401 R C 1.288 177.551 176.300 -0.063 0.000 1.068 401 R CA 0.526 56.586 56.100 -0.067 0.000 1.004 401 R CB -0.559 29.723 30.300 -0.031 0.000 0.873 401 R HN 0.688 nan 8.270 nan 0.000 0.467 402 E N 0.344 120.514 120.200 -0.051 0.000 2.267 402 E HA -0.095 4.255 4.350 -0.000 0.000 0.197 402 E C 1.055 177.647 176.600 -0.014 0.000 0.998 402 E CA 1.151 57.582 56.400 0.052 0.000 0.830 402 E CB -0.025 29.822 29.700 0.245 0.000 0.751 402 E HN 0.235 nan 8.360 nan 0.000 0.491 403 S N 0.304 115.804 115.700 -0.334 0.000 2.525 403 S HA 0.185 4.655 4.470 -0.000 0.000 0.242 403 S C 1.144 175.628 174.600 -0.193 0.000 1.164 403 S CA -0.693 57.281 58.200 -0.378 0.000 1.154 403 S CB 0.048 62.657 63.200 -0.985 0.000 0.875 403 S HN 0.227 nan 8.310 nan 0.000 0.482 404 R N 0.163 120.601 120.500 -0.103 0.000 2.293 404 R HA 0.148 4.488 4.340 -0.000 0.000 0.219 404 R C 1.285 177.561 176.300 -0.040 0.000 1.091 404 R CA 1.180 57.240 56.100 -0.066 0.000 1.004 404 R CB -0.424 29.852 30.300 -0.039 0.000 0.865 404 R HN 0.458 nan 8.270 nan 0.000 0.469 405 A N 1.160 123.966 122.820 -0.024 0.000 2.387 405 A HA 0.350 4.670 4.320 -0.000 0.000 0.234 405 A C 0.489 178.070 177.584 -0.004 0.000 1.253 405 A CA -0.432 51.602 52.037 -0.005 0.000 0.894 405 A CB 0.274 19.282 19.000 0.014 0.000 0.963 405 A HN 0.206 nan 8.150 nan 0.000 0.508 406 I N -0.307 120.249 120.570 -0.024 0.000 2.441 406 I HA 0.535 4.705 4.170 -0.000 0.000 0.295 406 I C -0.156 175.942 176.117 -0.031 0.000 0.994 406 I CA -0.376 60.915 61.300 -0.016 0.000 1.144 406 I CB 2.122 40.114 38.000 -0.013 0.000 1.314 406 I HN 0.033 nan 8.210 nan 0.000 0.445 407 T N 2.928 117.473 114.554 -0.016 0.000 3.087 407 T HA 0.475 4.825 4.350 -0.000 0.000 0.351 407 T C 0.173 174.866 174.700 -0.011 0.000 1.520 407 T CA 0.304 62.391 62.100 -0.021 0.000 1.111 407 T CB 1.296 70.150 68.868 -0.023 0.000 1.353 407 T HN 1.071 nan 8.240 nan 0.000 0.481 408 G N 2.715 111.507 108.800 -0.014 0.000 2.153 408 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.252 408 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.252 408 G C -0.085 174.813 174.900 -0.004 0.000 0.994 408 G CA 0.406 45.500 45.100 -0.009 0.000 0.698 408 G HN 0.743 nan 8.290 nan 0.000 0.521 409 Q N -0.066 119.732 119.800 -0.004 0.000 2.226 409 Q HA 0.612 4.952 4.340 -0.000 0.000 0.256 409 Q C -0.185 175.807 176.000 -0.014 0.000 0.962 409 Q CA -0.182 55.623 55.803 0.005 0.000 0.887 409 Q CB 1.506 30.257 28.738 0.022 0.000 1.282 409 Q HN 0.153 nan 8.270 nan 0.000 0.449 410 T N 2.193 116.737 114.554 -0.018 0.000 2.801 410 T HA 0.401 4.751 4.350 -0.000 0.000 0.306 410 T C -0.240 174.409 174.700 -0.085 0.000 1.020 410 T CA -0.360 61.686 62.100 -0.091 0.000 0.948 410 T CB 0.030 68.832 68.868 -0.109 0.000 0.962 410 T HN 0.183 nan 8.240 nan 0.000 0.465 411 I N 3.902 124.419 120.570 -0.088 0.000 2.321 411 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 411 I C -0.368 175.706 176.117 -0.072 0.000 0.998 411 I CA -1.473 59.824 61.300 -0.004 0.000 1.227 411 I CB 0.512 38.542 38.000 0.050 0.000 1.368 411 I HN 0.544 nan 8.210 nan 0.000 0.466 412 Y N 5.448 125.768 120.300 0.033 0.000 2.359 412 Y HA 0.416 4.966 4.550 -0.000 0.000 0.334 412 Y C 0.320 176.237 175.900 0.028 0.000 1.058 412 Y CA -0.146 57.971 58.100 0.030 0.000 1.244 412 Y CB 0.944 39.421 38.460 0.028 0.000 1.187 412 Y HN 0.205 nan 8.280 nan 0.000 0.510 413 V N 4.162 124.164 119.914 0.147 0.000 2.383 413 V HA 0.207 4.327 4.120 -0.000 0.000 0.264 413 V C -0.722 175.431 176.094 0.098 0.000 1.001 413 V CA -0.670 61.688 62.300 0.097 0.000 0.828 413 V CB 0.739 32.596 31.823 0.056 0.000 1.069 413 V HN 0.889 nan 8.190 nan 0.000 0.451 414 D N 1.606 122.076 120.400 0.117 0.000 2.740 414 D HA 0.079 4.719 4.640 -0.000 0.000 0.305 414 D C 0.443 176.784 176.300 0.068 0.000 1.583 414 D CA -0.513 53.547 54.000 0.101 0.000 0.790 414 D CB -0.202 40.694 40.800 0.161 0.000 1.187 414 D HN 0.238 nan 8.370 nan 0.000 0.447 415 N N 0.816 119.546 118.700 0.051 0.000 2.708 415 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 415 N C 1.284 176.812 175.510 0.029 0.000 1.123 415 N CA 1.689 54.758 53.050 0.030 0.000 0.739 415 N CB -1.438 37.059 38.487 0.017 0.000 1.113 415 N HN 0.801 nan 8.380 nan 0.000 0.561 416 G N -0.495 108.327 108.800 0.037 0.000 2.179 416 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 416 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 416 G C 0.886 175.791 174.900 0.007 0.000 0.977 416 G CA 0.485 45.593 45.100 0.015 0.000 0.641 416 G HN 0.428 nan 8.290 nan 0.000 0.533 417 L N 1.205 122.450 121.223 0.035 0.000 2.089 417 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 417 L C 2.862 179.747 176.870 0.025 0.000 1.079 417 L CA 3.214 58.089 54.840 0.058 0.000 0.758 417 L CB -0.646 41.471 42.059 0.096 0.000 0.891 417 L HN 0.776 nan 8.230 nan 0.000 0.433 418 N N 0.752 119.425 118.700 -0.046 0.000 2.348 418 N HA -0.248 4.492 4.740 -0.000 0.000 0.185 418 N C 1.655 177.071 175.510 -0.156 0.000 1.019 418 N CA 1.766 54.716 53.050 -0.167 0.000 0.880 418 N CB -0.705 37.452 38.487 -0.551 0.000 0.965 418 N HN 0.672 nan 8.380 nan 0.000 0.437 419 I N -3.936 116.572 120.570 -0.103 0.000 3.251 419 I HA 0.154 4.324 4.170 -0.000 0.000 0.277 419 I C 0.137 176.255 176.117 0.002 0.000 1.268 419 I CA -0.078 61.182 61.300 -0.066 0.000 1.449 419 I CB -0.179 37.791 38.000 -0.050 0.000 1.083 419 I HN -0.017 nan 8.210 nan 0.000 0.464 420 M N 0.794 120.416 119.600 0.037 0.000 2.233 420 M HA 0.151 4.631 4.480 -0.000 0.000 0.350 420 M C 0.380 176.782 176.300 0.170 0.000 1.176 420 M CA -0.162 55.192 55.300 0.090 0.000 1.150 420 M CB 0.757 33.409 32.600 0.086 0.000 1.530 420 M HN 0.158 nan 8.290 nan 0.000 0.459 421 F N 3.300 123.243 119.950 -0.010 0.000 2.204 421 F HA 0.390 4.917 4.527 -0.000 0.000 0.276 421 F C -0.040 175.753 175.800 -0.011 0.000 1.085 421 F CA 0.597 58.590 58.000 -0.011 0.000 1.160 421 F CB 0.191 39.183 39.000 -0.013 0.000 1.091 421 F HN 0.384 nan 8.300 nan 0.000 0.522 422 L N 2.029 123.131 121.223 -0.202 0.000 2.362 422 L HA 0.399 4.739 4.340 -0.000 0.000 0.271 422 L C -2.218 174.533 176.870 -0.199 0.000 1.002 422 L CA -2.141 52.491 54.840 -0.348 0.000 0.818 422 L CB 1.549 43.282 42.059 -0.543 0.000 1.298 422 L HN 0.063 nan 8.230 nan 0.000 0.420 423 P HA 0.011 nan 4.420 nan 0.000 0.267 423 P C -0.593 176.591 177.300 -0.194 0.000 1.200 423 P CA -0.211 62.636 63.100 -0.421 0.000 0.772 423 P CB 0.658 31.686 31.700 -1.121 0.000 0.855 424 D N 0.239 120.615 120.400 -0.039 0.000 2.400 424 D HA 0.069 4.709 4.640 -0.000 0.000 0.243 424 D C -0.114 176.223 176.300 0.061 0.000 1.184 424 D CA 0.020 54.032 54.000 0.020 0.000 0.853 424 D CB -0.131 40.698 40.800 0.049 0.000 0.944 424 D HN 0.344 nan 8.370 nan 0.000 0.501 425 D N 0.000 120.433 120.400 0.055 0.000 6.856 425 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 425 D CA 0.000 54.067 54.000 0.112 0.000 0.868 425 D CB 0.000 40.984 40.800 0.307 0.000 0.688 425 D HN 0.000 nan 8.370 nan 0.000 0.683