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 1nhg_1_D 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 0.000 175.936 175.900 0.061 0.000 1.272 366 Y CA 0.000 58.125 58.100 0.041 0.000 1.940 366 Y CB 0.000 38.486 38.460 0.043 0.000 1.050 367 T N -1.523 113.113 114.554 0.136 0.000 0.543 367 T HA -0.313 4.037 4.350 -0.000 0.000 0.774 367 T C -0.049 174.687 174.700 0.059 0.000 0.992 367 T CA 0.539 62.680 62.100 0.069 0.000 4.075 367 T CB -1.119 67.748 68.868 -0.003 0.000 2.302 367 T HN 1.013 nan 8.240 nan 0.000 0.398 368 F N 4.056 124.015 119.950 0.016 0.000 2.091 368 F HA 0.004 4.530 4.527 -0.000 0.000 0.299 368 F C 2.111 177.939 175.800 0.047 0.000 1.103 368 F CA 1.932 59.963 58.000 0.051 0.000 1.228 368 F CB -0.492 38.533 39.000 0.042 0.000 0.984 368 F HN 0.759 nan 8.300 nan 0.000 0.477 369 I N 1.016 121.410 120.570 -0.294 0.000 2.226 369 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 369 I C 2.074 177.986 176.117 -0.342 0.000 1.100 369 I CA 1.809 62.876 61.300 -0.389 0.000 1.374 369 I CB -0.807 37.120 38.000 -0.122 0.000 1.057 369 I HN 0.166 nan 8.210 nan 0.000 0.413 370 D N -0.789 119.418 120.400 -0.321 0.000 2.144 370 D HA -0.256 4.384 4.640 -0.000 0.000 0.199 370 D C 1.980 178.061 176.300 -0.366 0.000 0.984 370 D CA 1.426 55.192 54.000 -0.389 0.000 0.834 370 D CB -0.370 40.062 40.800 -0.615 0.000 0.955 370 D HN 0.435 nan 8.370 nan 0.000 0.465 371 Y N 1.918 121.937 120.300 -0.469 0.000 2.114 371 Y HA -0.153 4.396 4.550 -0.000 0.000 0.284 371 Y C 2.347 178.178 175.900 -0.114 0.000 1.143 371 Y CA 1.581 59.591 58.100 -0.150 0.000 1.135 371 Y CB -0.580 37.885 38.460 0.007 0.000 0.980 371 Y HN -0.065 nan 8.280 nan 0.000 0.499 372 A N 0.562 123.158 122.820 -0.373 0.000 1.908 372 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 372 A C 2.366 179.815 177.584 -0.224 0.000 1.181 372 A CA 2.204 54.008 52.037 -0.388 0.000 0.627 372 A CB -1.222 17.440 19.000 -0.563 0.000 0.818 372 A HN 0.587 nan 8.150 nan 0.000 0.445 373 I N -0.943 119.501 120.570 -0.210 0.000 2.202 373 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 373 I C 2.593 178.646 176.117 -0.107 0.000 1.091 373 I CA 1.866 63.088 61.300 -0.130 0.000 1.368 373 I CB -0.401 37.526 38.000 -0.123 0.000 1.058 373 I HN 0.556 nan 8.210 nan 0.000 0.410 374 E N 0.584 120.711 120.200 -0.120 0.000 2.077 374 E HA -0.306 4.044 4.350 -0.000 0.000 0.193 374 E C 2.259 178.784 176.600 -0.126 0.000 0.989 374 E CA 1.467 57.811 56.400 -0.093 0.000 0.800 374 E CB -0.264 29.429 29.700 -0.012 0.000 0.746 374 E HN 0.484 nan 8.360 nan 0.000 0.452 375 Y N 0.391 120.518 120.300 -0.289 0.000 2.242 375 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 375 Y C 2.553 178.397 175.900 -0.093 0.000 1.137 375 Y CA 1.732 59.701 58.100 -0.217 0.000 1.181 375 Y CB -0.409 37.820 38.460 -0.386 0.000 0.989 375 Y HN 0.101 nan 8.280 nan 0.000 0.527 376 S N -0.135 115.608 115.700 0.070 0.000 2.368 376 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 376 S C 1.755 176.321 174.600 -0.056 0.000 1.029 376 S CA 1.588 59.818 58.200 0.050 0.000 0.988 376 S CB -0.337 62.886 63.200 0.038 0.000 0.838 376 S HN 0.661 nan 8.310 nan 0.000 0.462 377 E N 0.049 120.187 120.200 -0.102 0.000 2.418 377 E HA -0.002 4.348 4.350 -0.000 0.000 0.197 377 E C 1.919 178.400 176.600 -0.200 0.000 1.026 377 E CA 0.566 56.893 56.400 -0.121 0.000 0.862 377 E CB 0.124 29.764 29.700 -0.100 0.000 0.799 377 E HN 0.479 nan 8.360 nan 0.000 0.518 378 K N -0.640 119.550 120.400 -0.350 0.000 2.313 378 K HA 0.045 4.365 4.320 -0.000 0.000 0.197 378 K C 0.897 177.120 176.600 -0.628 0.000 1.061 378 K CA 0.452 56.402 56.287 -0.561 0.000 0.980 378 K CB 0.445 32.427 32.500 -0.863 0.000 0.888 378 K HN 0.084 nan 8.250 nan 0.000 0.502 379 Y N 0.248 120.374 120.300 -0.290 0.000 2.442 379 Y HA 0.352 4.902 4.550 -0.000 0.000 0.250 379 Y C 0.725 176.542 175.900 -0.138 0.000 1.113 379 Y CA -0.952 56.985 58.100 -0.271 0.000 1.273 379 Y CB 0.132 38.287 38.460 -0.508 0.000 1.138 379 Y HN -0.118 nan 8.280 nan 0.000 0.522 380 A N 1.419 124.253 122.820 0.024 0.000 2.425 380 A HA 0.174 4.494 4.320 -0.000 0.000 0.242 380 A C -1.389 176.207 177.584 0.019 0.000 1.077 380 A CA -0.854 51.205 52.037 0.037 0.000 0.781 380 A CB -0.074 18.941 19.000 0.026 0.000 1.020 380 A HN 0.117 nan 8.150 nan 0.000 0.494 381 P HA -0.046 nan 4.420 nan 0.000 0.217 381 P C -0.147 177.154 177.300 0.002 0.000 1.150 381 P CA 0.854 63.962 63.100 0.013 0.000 0.832 381 P CB 0.094 31.803 31.700 0.014 0.000 0.787 382 L N -0.187 121.036 121.223 0.001 0.000 2.277 382 L HA 0.272 4.612 4.340 -0.000 0.000 0.284 382 L C 0.349 177.210 176.870 -0.016 0.000 1.028 382 L CA -0.280 54.556 54.840 -0.006 0.000 0.835 382 L CB 0.693 42.752 42.059 -0.000 0.000 1.215 382 L HN -0.303 nan 8.230 nan 0.000 0.425 383 R N 3.909 124.392 120.500 -0.028 0.000 2.608 383 R HA 0.359 4.699 4.340 -0.000 0.000 0.277 383 R C -0.484 175.794 176.300 -0.037 0.000 1.341 383 R CA -0.040 56.033 56.100 -0.044 0.000 1.199 383 R CB 0.086 30.351 30.300 -0.059 0.000 1.156 383 R HN 0.677 nan 8.270 nan 0.000 0.558 384 Q N 0.356 120.137 119.800 -0.032 0.000 2.482 384 Q HA 0.377 4.717 4.340 -0.000 0.000 0.286 384 Q C -1.159 174.826 176.000 -0.025 0.000 1.007 384 Q CA -1.225 54.562 55.803 -0.026 0.000 0.801 384 Q CB 1.571 30.299 28.738 -0.018 0.000 1.455 384 Q HN 0.043 nan 8.270 nan 0.000 0.398 385 K N 1.086 121.472 120.400 -0.023 0.000 2.350 385 K HA 0.220 4.539 4.320 -0.000 0.000 0.279 385 K C -0.541 176.051 176.600 -0.013 0.000 1.027 385 K CA -0.515 55.759 56.287 -0.022 0.000 0.969 385 K CB 0.610 33.097 32.500 -0.022 0.000 0.954 385 K HN 0.464 nan 8.250 nan 0.000 0.474 386 L N 5.414 126.630 121.223 -0.011 0.000 2.278 386 L HA 0.218 4.558 4.340 -0.000 0.000 0.287 386 L C -0.841 176.027 176.870 -0.003 0.000 1.072 386 L CA 0.158 54.997 54.840 -0.002 0.000 0.819 386 L CB 0.176 42.238 42.059 0.005 0.000 1.176 386 L HN 0.445 nan 8.230 nan 0.000 0.435 387 L N 3.830 125.053 121.223 0.000 0.000 2.360 387 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 387 L C 1.543 178.416 176.870 0.005 0.000 1.057 387 L CA -0.187 54.653 54.840 0.000 0.000 0.803 387 L CB 1.638 43.696 42.059 -0.000 0.000 1.207 387 L HN 0.810 nan 8.230 nan 0.000 0.445 388 S N -1.144 114.559 115.700 0.004 0.000 2.399 388 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 388 S C 1.586 176.192 174.600 0.009 0.000 1.022 388 S CA 1.402 59.606 58.200 0.007 0.000 0.983 388 S CB -0.663 62.541 63.200 0.006 0.000 0.803 388 S HN 0.879 nan 8.310 nan 0.000 0.480 389 T N -1.322 113.237 114.554 0.008 0.000 3.085 389 T HA 0.057 4.407 4.350 -0.000 0.000 0.263 389 T C 1.151 175.859 174.700 0.013 0.000 1.127 389 T CA 0.815 62.921 62.100 0.011 0.000 1.103 389 T CB -0.354 68.519 68.868 0.008 0.000 0.921 389 T HN 0.238 nan 8.240 nan 0.000 0.510 390 D N 1.176 121.583 120.400 0.012 0.000 2.149 390 D HA 0.063 4.703 4.640 -0.000 0.000 0.201 390 D C 1.745 178.057 176.300 0.020 0.000 0.972 390 D CA 0.577 54.585 54.000 0.013 0.000 0.835 390 D CB -0.092 40.715 40.800 0.012 0.000 0.966 390 D HN 0.352 nan 8.370 nan 0.000 0.476 391 I N 0.808 121.391 120.570 0.021 0.000 2.406 391 I HA -0.026 4.144 4.170 -0.000 0.000 0.249 391 I C 2.483 178.617 176.117 0.029 0.000 1.122 391 I CA 0.733 62.048 61.300 0.025 0.000 1.431 391 I CB -0.743 37.269 38.000 0.018 0.000 1.087 391 I HN -0.047 nan 8.210 nan 0.000 0.424 392 G N 0.114 108.929 108.800 0.024 0.000 2.446 392 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 392 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 392 G C 1.820 176.744 174.900 0.039 0.000 1.168 392 G CA 1.372 46.487 45.100 0.026 0.000 0.771 392 G HN 0.502 nan 8.290 nan 0.000 0.551 393 S N 0.229 115.952 115.700 0.039 0.000 2.368 393 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 393 S C 2.284 176.937 174.600 0.087 0.000 1.030 393 S CA 1.465 59.696 58.200 0.052 0.000 0.999 393 S CB -0.527 62.692 63.200 0.032 0.000 0.844 393 S HN 0.121 nan 8.310 nan 0.000 0.459 394 V N 2.571 122.533 119.914 0.079 0.000 2.427 394 V HA -0.073 4.047 4.120 -0.000 0.000 0.248 394 V C 3.125 179.310 176.094 0.152 0.000 1.051 394 V CA 1.534 63.910 62.300 0.125 0.000 1.048 394 V CB -1.507 30.367 31.823 0.085 0.000 0.666 394 V HN 0.671 nan 8.190 nan 0.000 0.456 395 A N -0.683 122.189 122.820 0.086 0.000 1.933 395 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 395 A C 2.551 180.167 177.584 0.054 0.000 1.175 395 A CA 2.094 54.165 52.037 0.056 0.000 0.628 395 A CB -0.723 18.296 19.000 0.031 0.000 0.814 395 A HN 0.469 nan 8.150 nan 0.000 0.444 396 S N -1.488 114.256 115.700 0.073 0.000 2.382 396 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 396 S C 1.732 176.386 174.600 0.090 0.000 1.027 396 S CA 1.624 59.863 58.200 0.066 0.000 0.991 396 S CB -0.505 62.737 63.200 0.071 0.000 0.823 396 S HN 0.629 nan 8.310 nan 0.000 0.469 397 F N 1.825 121.776 119.950 0.001 0.000 2.146 397 F HA 0.128 4.655 4.527 -0.000 0.000 0.298 397 F C 1.700 177.500 175.800 0.001 0.000 1.096 397 F CA 1.238 59.239 58.000 0.002 0.000 1.275 397 F CB -0.413 38.589 39.000 0.004 0.000 1.008 397 F HN 0.176 nan 8.300 nan 0.000 0.480 398 L N -0.137 120.963 121.223 -0.206 0.000 2.201 398 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 398 L C 2.208 178.941 176.870 -0.228 0.000 1.105 398 L CA 0.800 55.464 54.840 -0.295 0.000 0.775 398 L CB -0.511 41.502 42.059 -0.076 0.000 0.913 398 L HN 0.221 nan 8.230 nan 0.000 0.440 399 L N -0.993 120.148 121.223 -0.137 0.000 2.418 399 L HA 0.010 4.350 4.340 -0.000 0.000 0.218 399 L C 1.499 178.304 176.870 -0.107 0.000 1.125 399 L CA -0.111 54.671 54.840 -0.097 0.000 0.835 399 L CB -0.236 41.794 42.059 -0.048 0.000 0.953 399 L HN 0.288 nan 8.230 nan 0.000 0.454 400 S N -1.021 114.591 115.700 -0.145 0.000 2.693 400 S HA 0.241 4.711 4.470 -0.000 0.000 0.276 400 S C 1.036 175.545 174.600 -0.152 0.000 1.192 400 S CA -0.761 57.370 58.200 -0.114 0.000 0.994 400 S CB 1.130 64.289 63.200 -0.069 0.000 1.012 400 S HN 0.094 nan 8.310 nan 0.000 0.550 401 R N 0.292 120.737 120.500 -0.093 0.000 2.316 401 R HA 0.030 4.370 4.340 -0.000 0.000 0.202 401 R C 1.088 177.335 176.300 -0.088 0.000 1.029 401 R CA 0.374 56.424 56.100 -0.083 0.000 1.018 401 R CB -0.208 30.066 30.300 -0.042 0.000 0.888 401 R HN 0.673 nan 8.270 nan 0.000 0.471 402 E N 0.395 120.534 120.200 -0.101 0.000 2.338 402 E HA -0.085 4.265 4.350 -0.000 0.000 0.197 402 E C 0.960 177.488 176.600 -0.121 0.000 1.007 402 E CA 0.987 57.372 56.400 -0.025 0.000 0.849 402 E CB 0.162 29.948 29.700 0.143 0.000 0.774 402 E HN 0.223 nan 8.360 nan 0.000 0.506 403 S N 0.065 115.545 115.700 -0.368 0.000 2.581 403 S HA 0.174 4.644 4.470 -0.000 0.000 0.245 403 S C 1.203 175.695 174.600 -0.180 0.000 1.115 403 S CA -0.711 57.269 58.200 -0.368 0.000 1.093 403 S CB 0.075 62.793 63.200 -0.803 0.000 0.853 403 S HN 0.208 nan 8.310 nan 0.000 0.479 404 R N 0.392 120.828 120.500 -0.107 0.000 2.249 404 R HA 0.044 4.384 4.340 -0.000 0.000 0.230 404 R C 1.412 177.687 176.300 -0.042 0.000 1.121 404 R CA 1.426 57.486 56.100 -0.067 0.000 0.997 404 R CB -0.559 29.716 30.300 -0.041 0.000 0.867 404 R HN 0.467 nan 8.270 nan 0.000 0.465 405 A N 1.077 123.881 122.820 -0.026 0.000 2.348 405 A HA 0.334 4.654 4.320 -0.000 0.000 0.224 405 A C 0.591 178.174 177.584 -0.002 0.000 1.227 405 A CA -0.357 51.676 52.037 -0.006 0.000 0.885 405 A CB 0.290 19.297 19.000 0.012 0.000 0.933 405 A HN 0.200 nan 8.150 nan 0.000 0.506 406 I N 0.069 120.628 120.570 -0.018 0.000 2.362 406 I HA 0.456 4.626 4.170 -0.000 0.000 0.289 406 I C -0.145 175.959 176.117 -0.021 0.000 0.994 406 I CA -0.217 61.079 61.300 -0.006 0.000 1.158 406 I CB 1.996 40.000 38.000 0.007 0.000 1.315 406 I HN 0.028 nan 8.210 nan 0.000 0.451 407 T N 3.233 117.782 114.554 -0.009 0.000 2.942 407 T HA 0.515 4.865 4.350 -0.000 0.000 0.327 407 T C 0.343 175.040 174.700 -0.004 0.000 1.360 407 T CA 0.341 62.433 62.100 -0.013 0.000 1.055 407 T CB 1.479 70.337 68.868 -0.017 0.000 1.261 407 T HN 0.979 nan 8.240 nan 0.000 0.485 408 G N 2.531 111.327 108.800 -0.007 0.000 2.162 408 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.260 408 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.260 408 G C 0.004 174.905 174.900 0.002 0.000 0.976 408 G CA 0.421 45.520 45.100 -0.003 0.000 0.655 408 G HN 0.747 nan 8.290 nan 0.000 0.533 409 Q N 0.088 119.891 119.800 0.005 0.000 2.221 409 Q HA 0.615 4.955 4.340 -0.000 0.000 0.242 409 Q C -0.196 175.803 176.000 -0.001 0.000 0.940 409 Q CA -0.051 55.760 55.803 0.014 0.000 0.896 409 Q CB 1.271 30.027 28.738 0.029 0.000 1.226 409 Q HN 0.165 nan 8.270 nan 0.000 0.463 410 T N 2.273 116.828 114.554 0.001 0.000 2.821 410 T HA 0.442 4.792 4.350 -0.000 0.000 0.307 410 T C -0.059 174.613 174.700 -0.046 0.000 1.034 410 T CA -0.465 61.599 62.100 -0.059 0.000 0.953 410 T CB 0.251 69.076 68.868 -0.072 0.000 0.968 410 T HN 0.238 nan 8.240 nan 0.000 0.462 411 I N 3.763 124.294 120.570 -0.065 0.000 2.321 411 I HA 0.297 4.466 4.170 -0.000 0.000 0.291 411 I C -0.282 175.794 176.117 -0.069 0.000 0.998 411 I CA -1.015 60.290 61.300 0.008 0.000 1.227 411 I CB 0.622 38.653 38.000 0.050 0.000 1.368 411 I HN 0.593 nan 8.210 nan 0.000 0.466 412 Y N 5.037 125.358 120.300 0.036 0.000 2.365 412 Y HA 0.283 4.833 4.550 -0.000 0.000 0.340 412 Y C 0.488 176.406 175.900 0.032 0.000 1.016 412 Y CA -0.170 57.950 58.100 0.034 0.000 1.196 412 Y CB 1.191 39.671 38.460 0.032 0.000 1.167 412 Y HN 0.239 nan 8.280 nan 0.000 0.509 413 V N 4.236 124.228 119.914 0.130 0.000 2.315 413 V HA 0.202 4.322 4.120 -0.000 0.000 0.265 413 V C -0.648 175.505 176.094 0.098 0.000 1.019 413 V CA -0.603 61.752 62.300 0.092 0.000 0.824 413 V CB 0.536 32.390 31.823 0.051 0.000 1.072 413 V HN 0.868 nan 8.190 nan 0.000 0.448 414 D N 1.268 121.742 120.400 0.123 0.000 2.740 414 D HA 0.085 4.725 4.640 -0.000 0.000 0.305 414 D C 0.487 176.836 176.300 0.081 0.000 1.583 414 D CA -0.511 53.556 54.000 0.112 0.000 0.790 414 D CB -0.231 40.674 40.800 0.175 0.000 1.187 414 D HN 0.231 nan 8.370 nan 0.000 0.447 415 N N 0.749 119.485 118.700 0.060 0.000 2.753 415 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 415 N C 1.217 176.751 175.510 0.039 0.000 1.097 415 N CA 1.605 54.678 53.050 0.039 0.000 0.786 415 N CB -1.437 37.066 38.487 0.026 0.000 1.137 415 N HN 0.806 nan 8.380 nan 0.000 0.566 416 G N -0.379 108.452 108.800 0.051 0.000 2.143 416 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.249 416 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.249 416 G C 0.848 175.766 174.900 0.030 0.000 0.981 416 G CA 0.445 45.563 45.100 0.031 0.000 0.665 416 G HN 0.425 nan 8.290 nan 0.000 0.528 417 L N 0.883 122.141 121.223 0.059 0.000 2.043 417 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 417 L C 2.926 179.829 176.870 0.055 0.000 1.075 417 L CA 3.084 57.975 54.840 0.085 0.000 0.752 417 L CB -0.568 41.568 42.059 0.128 0.000 0.891 417 L HN 0.720 nan 8.230 nan 0.000 0.432 418 N N 0.954 119.649 118.700 -0.008 0.000 2.258 418 N HA -0.274 4.466 4.740 -0.000 0.000 0.187 418 N C 1.679 177.121 175.510 -0.114 0.000 1.012 418 N CA 1.968 54.948 53.050 -0.118 0.000 0.870 418 N CB -0.841 37.375 38.487 -0.451 0.000 0.977 418 N HN 0.665 nan 8.380 nan 0.000 0.434 419 I N -3.781 116.740 120.570 -0.080 0.000 3.111 419 I HA 0.111 4.281 4.170 -0.000 0.000 0.272 419 I C 0.186 176.311 176.117 0.015 0.000 1.268 419 I CA 0.038 61.308 61.300 -0.050 0.000 1.467 419 I CB -0.207 37.769 38.000 -0.039 0.000 1.087 419 I HN -0.000 nan 8.210 nan 0.000 0.467 420 M N 0.547 120.178 119.600 0.051 0.000 2.250 420 M HA 0.179 4.659 4.480 -0.000 0.000 0.344 420 M C 0.247 176.655 176.300 0.179 0.000 1.150 420 M CA -0.108 55.249 55.300 0.096 0.000 1.147 420 M CB 1.095 33.747 32.600 0.086 0.000 1.498 420 M HN 0.186 nan 8.290 nan 0.000 0.461 421 F N 2.434 122.378 119.950 -0.010 0.000 2.536 421 F HA 0.424 4.951 4.527 -0.000 0.000 0.278 421 F C -0.235 175.556 175.800 -0.016 0.000 0.945 421 F CA 0.258 58.252 58.000 -0.010 0.000 1.244 421 F CB 0.346 39.338 39.000 -0.014 0.000 1.118 421 F HN 0.360 nan 8.300 nan 0.000 0.725 422 L N 3.582 124.682 121.223 -0.205 0.000 2.296 422 L HA 0.401 4.741 4.340 -0.000 0.000 0.286 422 L C -2.143 174.591 176.870 -0.226 0.000 1.023 422 L CA -1.948 52.678 54.840 -0.357 0.000 0.812 422 L CB 1.295 43.121 42.059 -0.388 0.000 1.223 422 L HN 0.061 nan 8.230 nan 0.000 0.421 423 P HA 0.123 nan 4.420 nan 0.000 0.274 423 P C -0.296 176.830 177.300 -0.289 0.000 1.231 423 P CA -0.450 62.331 63.100 -0.531 0.000 0.790 423 P CB 1.474 32.520 31.700 -1.091 0.000 0.951 424 D N 0.566 120.893 120.400 -0.122 0.000 2.174 424 D HA -0.157 4.483 4.640 -0.000 0.000 0.215 424 D C 0.590 176.897 176.300 0.011 0.000 1.021 424 D CA 1.575 55.580 54.000 0.009 0.000 0.910 424 D CB -0.382 40.481 40.800 0.106 0.000 1.142 424 D HN 0.566 nan 8.370 nan 0.000 0.473 425 D N 0.000 120.464 120.400 0.106 0.000 6.856 425 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 425 D CA 0.000 54.048 54.000 0.080 0.000 0.868 425 D CB 0.000 40.863 40.800 0.105 0.000 0.688 425 D HN 0.000 nan 8.370 nan 0.000 0.683