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 1nnu_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 0.000 175.939 175.900 0.065 0.000 1.272 366 Y CA 0.000 58.130 58.100 0.049 0.000 1.940 366 Y CB 0.000 38.489 38.460 0.048 0.000 1.050 367 T N -2.508 112.176 114.554 0.216 0.000 0.542 367 T HA -0.306 4.044 4.350 -0.000 0.000 0.774 367 T C -0.021 174.750 174.700 0.119 0.000 0.992 367 T CA 0.362 62.541 62.100 0.131 0.000 4.076 367 T CB -1.248 67.658 68.868 0.064 0.000 2.303 367 T HN 0.838 nan 8.240 nan 0.000 0.398 368 F N 3.358 123.337 119.950 0.048 0.000 2.091 368 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 368 F C 2.109 177.952 175.800 0.071 0.000 1.103 368 F CA 2.057 60.102 58.000 0.076 0.000 1.228 368 F CB -0.462 38.571 39.000 0.054 0.000 0.984 368 F HN 0.758 nan 8.300 nan 0.000 0.477 369 I N 0.938 121.327 120.570 -0.301 0.000 2.286 369 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 369 I C 1.971 177.881 176.117 -0.345 0.000 1.115 369 I CA 1.689 62.734 61.300 -0.426 0.000 1.392 369 I CB -0.838 37.071 38.000 -0.152 0.000 1.065 369 I HN 0.154 nan 8.210 nan 0.000 0.418 370 D N -0.903 119.309 120.400 -0.314 0.000 2.219 370 D HA -0.226 4.414 4.640 -0.000 0.000 0.205 370 D C 1.885 177.929 176.300 -0.427 0.000 0.970 370 D CA 1.119 54.858 54.000 -0.435 0.000 0.851 370 D CB -0.192 40.192 40.800 -0.693 0.000 0.943 370 D HN 0.447 nan 8.370 nan 0.000 0.488 371 Y N 1.840 121.887 120.300 -0.421 0.000 2.184 371 Y HA -0.061 4.489 4.550 -0.000 0.000 0.290 371 Y C 2.277 178.120 175.900 -0.096 0.000 1.129 371 Y CA 1.436 59.456 58.100 -0.133 0.000 1.144 371 Y CB -0.457 38.019 38.460 0.028 0.000 0.995 371 Y HN -0.079 nan 8.280 nan 0.000 0.513 372 A N 0.719 123.326 122.820 -0.355 0.000 1.883 372 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 372 A C 2.355 179.806 177.584 -0.222 0.000 1.186 372 A CA 2.104 53.915 52.037 -0.377 0.000 0.624 372 A CB -1.214 17.495 19.000 -0.485 0.000 0.822 372 A HN 0.568 nan 8.150 nan 0.000 0.444 373 I N -0.764 119.678 120.570 -0.213 0.000 2.226 373 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 373 I C 2.620 178.669 176.117 -0.113 0.000 1.100 373 I CA 1.792 63.009 61.300 -0.138 0.000 1.374 373 I CB -0.340 37.578 38.000 -0.138 0.000 1.057 373 I HN 0.545 nan 8.210 nan 0.000 0.413 374 E N 0.462 120.584 120.200 -0.131 0.000 2.051 374 E HA -0.292 4.058 4.350 -0.000 0.000 0.192 374 E C 2.275 178.808 176.600 -0.110 0.000 0.991 374 E CA 1.462 57.806 56.400 -0.093 0.000 0.799 374 E CB -0.176 29.512 29.700 -0.019 0.000 0.748 374 E HN 0.474 nan 8.360 nan 0.000 0.449 375 Y N 0.755 120.894 120.300 -0.268 0.000 2.181 375 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 375 Y C 2.649 178.494 175.900 -0.091 0.000 1.146 375 Y CA 1.894 59.876 58.100 -0.197 0.000 1.164 375 Y CB -0.490 37.742 38.460 -0.380 0.000 0.982 375 Y HN 0.017 nan 8.280 nan 0.000 0.515 376 S N -0.152 115.604 115.700 0.094 0.000 2.382 376 S HA -0.204 4.266 4.470 -0.000 0.000 0.228 376 S C 1.803 176.375 174.600 -0.048 0.000 1.027 376 S CA 1.720 59.958 58.200 0.064 0.000 0.991 376 S CB -0.349 62.875 63.200 0.040 0.000 0.823 376 S HN 0.673 nan 8.310 nan 0.000 0.469 377 E N 0.041 120.182 120.200 -0.098 0.000 2.274 377 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 377 E C 2.033 178.515 176.600 -0.197 0.000 0.996 377 E CA 0.649 56.978 56.400 -0.119 0.000 0.840 377 E CB 0.077 29.716 29.700 -0.102 0.000 0.772 377 E HN 0.481 nan 8.360 nan 0.000 0.491 378 K N -0.451 119.743 120.400 -0.344 0.000 2.242 378 K HA 0.019 4.339 4.320 -0.000 0.000 0.200 378 K C 1.013 177.221 176.600 -0.654 0.000 1.050 378 K CA 0.591 56.541 56.287 -0.562 0.000 0.981 378 K CB 0.361 32.357 32.500 -0.841 0.000 0.795 378 K HN 0.104 nan 8.250 nan 0.000 0.477 379 Y N 0.156 120.273 120.300 -0.305 0.000 2.442 379 Y HA 0.341 4.891 4.550 -0.000 0.000 0.250 379 Y C 0.709 176.528 175.900 -0.135 0.000 1.113 379 Y CA -0.892 57.041 58.100 -0.278 0.000 1.273 379 Y CB 0.179 38.327 38.460 -0.521 0.000 1.138 379 Y HN -0.120 nan 8.280 nan 0.000 0.522 380 A N 1.328 124.165 122.820 0.027 0.000 2.425 380 A HA 0.199 4.519 4.320 -0.000 0.000 0.242 380 A C -1.371 176.225 177.584 0.021 0.000 1.077 380 A CA -0.937 51.126 52.037 0.043 0.000 0.781 380 A CB -0.039 18.981 19.000 0.033 0.000 1.020 380 A HN 0.113 nan 8.150 nan 0.000 0.494 381 P HA -0.085 nan 4.420 nan 0.000 0.216 381 P C -0.139 177.162 177.300 0.001 0.000 1.150 381 P CA 0.948 64.057 63.100 0.014 0.000 0.843 381 P CB 0.047 31.756 31.700 0.015 0.000 0.787 382 L N -0.232 120.991 121.223 0.000 0.000 2.262 382 L HA 0.242 4.582 4.340 -0.000 0.000 0.288 382 L C 0.396 177.255 176.870 -0.019 0.000 1.035 382 L CA -0.096 54.740 54.840 -0.008 0.000 0.820 382 L CB 0.746 42.803 42.059 -0.003 0.000 1.204 382 L HN -0.246 nan 8.230 nan 0.000 0.424 383 R N 3.697 124.179 120.500 -0.031 0.000 2.891 383 R HA 0.296 4.636 4.340 -0.000 0.000 0.248 383 R C -0.234 176.042 176.300 -0.041 0.000 1.439 383 R CA -0.122 55.949 56.100 -0.049 0.000 1.288 383 R CB 0.034 30.294 30.300 -0.065 0.000 1.212 383 R HN 0.656 nan 8.270 nan 0.000 0.605 384 Q N -0.298 119.482 119.800 -0.033 0.000 2.553 384 Q HA 0.383 4.723 4.340 -0.000 0.000 0.293 384 Q C -1.149 174.835 176.000 -0.027 0.000 1.038 384 Q CA -1.269 54.517 55.803 -0.028 0.000 0.777 384 Q CB 1.597 30.323 28.738 -0.019 0.000 1.487 384 Q HN 0.057 nan 8.270 nan 0.000 0.426 385 K N 1.143 121.528 120.400 -0.025 0.000 2.322 385 K HA 0.241 4.561 4.320 -0.000 0.000 0.283 385 K C -0.901 175.689 176.600 -0.017 0.000 1.042 385 K CA -0.533 55.739 56.287 -0.025 0.000 0.958 385 K CB 0.614 33.100 32.500 -0.024 0.000 0.984 385 K HN 0.576 nan 8.250 nan 0.000 0.473 386 L N 6.662 127.875 121.223 -0.015 0.000 2.278 386 L HA 0.292 4.632 4.340 -0.000 0.000 0.287 386 L C -1.143 175.722 176.870 -0.008 0.000 1.072 386 L CA 0.093 54.929 54.840 -0.007 0.000 0.819 386 L CB 0.433 42.491 42.059 -0.002 0.000 1.176 386 L HN 0.556 nan 8.230 nan 0.000 0.435 387 L N 3.877 125.098 121.223 -0.004 0.000 2.344 387 L HA 0.420 4.760 4.340 -0.000 0.000 0.272 387 L C 1.490 178.361 176.870 0.001 0.000 1.035 387 L CA -0.281 54.557 54.840 -0.003 0.000 0.807 387 L CB 1.758 43.815 42.059 -0.003 0.000 1.237 387 L HN 0.798 nan 8.230 nan 0.000 0.442 388 S N -1.302 114.399 115.700 0.001 0.000 2.442 388 S HA -0.169 4.301 4.470 -0.000 0.000 0.236 388 S C 1.550 176.154 174.600 0.007 0.000 1.007 388 S CA 1.372 59.574 58.200 0.004 0.000 0.965 388 S CB -0.641 62.560 63.200 0.003 0.000 0.773 388 S HN 0.885 nan 8.310 nan 0.000 0.504 389 T N -1.393 113.164 114.554 0.006 0.000 3.085 389 T HA 0.056 4.406 4.350 -0.000 0.000 0.263 389 T C 1.176 175.883 174.700 0.011 0.000 1.127 389 T CA 0.730 62.835 62.100 0.009 0.000 1.103 389 T CB -0.313 68.559 68.868 0.007 0.000 0.921 389 T HN 0.245 nan 8.240 nan 0.000 0.510 390 D N 1.461 121.867 120.400 0.010 0.000 2.103 390 D HA 0.034 4.674 4.640 -0.000 0.000 0.199 390 D C 1.842 178.154 176.300 0.019 0.000 0.978 390 D CA 0.698 54.705 54.000 0.012 0.000 0.829 390 D CB -0.164 40.642 40.800 0.010 0.000 0.981 390 D HN 0.335 nan 8.370 nan 0.000 0.464 391 I N 1.199 121.780 120.570 0.019 0.000 2.394 391 I HA -0.086 4.084 4.170 -0.000 0.000 0.251 391 I C 2.502 178.635 176.117 0.027 0.000 1.136 391 I CA 0.882 62.195 61.300 0.022 0.000 1.425 391 I CB -0.834 37.175 38.000 0.015 0.000 1.079 391 I HN -0.027 nan 8.210 nan 0.000 0.425 392 G N -0.092 108.721 108.800 0.023 0.000 2.446 392 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 392 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 392 G C 1.803 176.726 174.900 0.038 0.000 1.168 392 G CA 1.247 46.362 45.100 0.025 0.000 0.771 392 G HN 0.513 nan 8.290 nan 0.000 0.551 393 S N 0.060 115.784 115.700 0.039 0.000 2.402 393 S HA -0.034 4.436 4.470 -0.000 0.000 0.229 393 S C 2.246 176.899 174.600 0.089 0.000 1.021 393 S CA 1.292 59.523 58.200 0.052 0.000 0.974 393 S CB -0.240 62.980 63.200 0.032 0.000 0.800 393 S HN 0.111 nan 8.310 nan 0.000 0.484 394 V N 2.354 122.317 119.914 0.082 0.000 2.379 394 V HA -0.005 4.114 4.120 -0.000 0.000 0.245 394 V C 3.142 179.326 176.094 0.150 0.000 1.044 394 V CA 1.382 63.760 62.300 0.130 0.000 1.036 394 V CB -1.483 30.394 31.823 0.090 0.000 0.664 394 V HN 0.642 nan 8.190 nan 0.000 0.453 395 A N -0.283 122.586 122.820 0.082 0.000 1.865 395 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 395 A C 2.568 180.182 177.584 0.049 0.000 1.191 395 A CA 2.426 54.493 52.037 0.050 0.000 0.623 395 A CB -1.075 17.941 19.000 0.027 0.000 0.826 395 A HN 0.468 nan 8.150 nan 0.000 0.444 396 S N -1.480 114.258 115.700 0.063 0.000 2.380 396 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 396 S C 1.756 176.402 174.600 0.076 0.000 1.043 396 S CA 2.026 60.261 58.200 0.059 0.000 1.038 396 S CB -0.558 62.683 63.200 0.067 0.000 0.872 396 S HN 0.663 nan 8.310 nan 0.000 0.456 397 F N 1.635 121.585 119.950 0.001 0.000 2.146 397 F HA 0.135 4.662 4.527 -0.000 0.000 0.298 397 F C 1.740 177.541 175.800 0.001 0.000 1.096 397 F CA 1.252 59.253 58.000 0.002 0.000 1.275 397 F CB -0.390 38.612 39.000 0.003 0.000 1.008 397 F HN 0.185 nan 8.300 nan 0.000 0.480 398 L N -0.058 121.022 121.223 -0.239 0.000 2.291 398 L HA -0.135 4.205 4.340 -0.000 0.000 0.214 398 L C 2.062 178.790 176.870 -0.237 0.000 1.120 398 L CA 0.657 55.309 54.840 -0.312 0.000 0.799 398 L CB -0.465 41.546 42.059 -0.079 0.000 0.925 398 L HN 0.244 nan 8.230 nan 0.000 0.446 399 L N -1.077 120.054 121.223 -0.153 0.000 2.509 399 L HA 0.044 4.384 4.340 -0.000 0.000 0.222 399 L C 1.434 178.234 176.870 -0.117 0.000 1.123 399 L CA -0.152 54.625 54.840 -0.105 0.000 0.856 399 L CB -0.106 41.921 42.059 -0.053 0.000 0.985 399 L HN 0.269 nan 8.230 nan 0.000 0.456 400 S N -1.243 114.357 115.700 -0.167 0.000 2.693 400 S HA 0.273 4.743 4.470 -0.000 0.000 0.276 400 S C 1.126 175.626 174.600 -0.166 0.000 1.192 400 S CA -0.796 57.326 58.200 -0.131 0.000 0.994 400 S CB 1.294 64.444 63.200 -0.083 0.000 1.012 400 S HN 0.056 nan 8.310 nan 0.000 0.550 401 R N 0.585 121.026 120.500 -0.099 0.000 2.285 401 R HA -0.014 4.326 4.340 -0.000 0.000 0.213 401 R C 1.512 177.758 176.300 -0.090 0.000 1.068 401 R CA 0.645 56.695 56.100 -0.083 0.000 1.004 401 R CB -0.432 29.843 30.300 -0.041 0.000 0.873 401 R HN 0.717 nan 8.270 nan 0.000 0.467 402 E N 0.432 120.572 120.200 -0.101 0.000 2.209 402 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 402 E C 1.170 177.706 176.600 -0.105 0.000 0.993 402 E CA 1.364 57.751 56.400 -0.023 0.000 0.819 402 E CB -0.042 29.743 29.700 0.142 0.000 0.745 402 E HN 0.249 nan 8.360 nan 0.000 0.477 403 S N 0.723 116.192 115.700 -0.384 0.000 2.506 403 S HA 0.164 4.634 4.470 -0.000 0.000 0.245 403 S C 1.294 175.795 174.600 -0.166 0.000 1.088 403 S CA -0.629 57.358 58.200 -0.355 0.000 1.099 403 S CB -0.063 62.684 63.200 -0.755 0.000 0.805 403 S HN 0.241 nan 8.310 nan 0.000 0.461 404 R N 0.372 120.813 120.500 -0.098 0.000 2.249 404 R HA 0.040 4.380 4.340 -0.000 0.000 0.230 404 R C 1.410 177.689 176.300 -0.035 0.000 1.121 404 R CA 1.380 57.444 56.100 -0.060 0.000 0.997 404 R CB -0.564 29.714 30.300 -0.037 0.000 0.867 404 R HN 0.470 nan 8.270 nan 0.000 0.465 405 A N 1.116 123.925 122.820 -0.018 0.000 2.387 405 A HA 0.344 4.664 4.320 -0.000 0.000 0.234 405 A C 0.511 178.097 177.584 0.004 0.000 1.253 405 A CA -0.380 51.658 52.037 0.000 0.000 0.894 405 A CB 0.260 19.270 19.000 0.018 0.000 0.963 405 A HN 0.207 nan 8.150 nan 0.000 0.508 406 I N -0.129 120.435 120.570 -0.010 0.000 2.378 406 I HA 0.496 4.666 4.170 -0.000 0.000 0.291 406 I C -0.180 175.927 176.117 -0.017 0.000 0.992 406 I CA -0.314 60.986 61.300 0.000 0.000 1.154 406 I CB 2.136 40.144 38.000 0.014 0.000 1.315 406 I HN 0.043 nan 8.210 nan 0.000 0.448 407 T N 3.098 117.649 114.554 -0.005 0.000 2.957 407 T HA 0.498 4.848 4.350 -0.000 0.000 0.336 407 T C 0.224 174.923 174.700 -0.002 0.000 1.462 407 T CA 0.304 62.398 62.100 -0.010 0.000 1.073 407 T CB 1.394 70.253 68.868 -0.015 0.000 1.319 407 T HN 1.038 nan 8.240 nan 0.000 0.485 408 G N 2.700 111.497 108.800 -0.004 0.000 2.160 408 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.251 408 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.251 408 G C -0.089 174.815 174.900 0.007 0.000 1.008 408 G CA 0.409 45.509 45.100 -0.000 0.000 0.724 408 G HN 0.743 nan 8.290 nan 0.000 0.514 409 Q N -0.236 119.569 119.800 0.008 0.000 2.215 409 Q HA 0.668 5.008 4.340 -0.000 0.000 0.256 409 Q C -0.169 175.835 176.000 0.007 0.000 0.972 409 Q CA -0.217 55.598 55.803 0.020 0.000 0.889 409 Q CB 1.550 30.308 28.738 0.034 0.000 1.281 409 Q HN 0.167 nan 8.270 nan 0.000 0.456 410 T N 2.059 116.621 114.554 0.013 0.000 2.842 410 T HA 0.445 4.795 4.350 -0.000 0.000 0.308 410 T C -0.043 174.648 174.700 -0.015 0.000 1.041 410 T CA -0.452 61.623 62.100 -0.041 0.000 0.964 410 T CB 0.260 69.097 68.868 -0.051 0.000 0.972 410 T HN 0.230 nan 8.240 nan 0.000 0.460 411 I N 3.563 124.112 120.570 -0.036 0.000 2.331 411 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 411 I C -0.212 175.889 176.117 -0.027 0.000 0.998 411 I CA -1.063 60.260 61.300 0.040 0.000 1.267 411 I CB 0.682 38.721 38.000 0.066 0.000 1.386 411 I HN 0.599 nan 8.210 nan 0.000 0.476 412 Y N 4.898 125.218 120.300 0.034 0.000 2.336 412 Y HA 0.318 4.868 4.550 -0.000 0.000 0.335 412 Y C 0.423 176.340 175.900 0.029 0.000 1.046 412 Y CA -0.229 57.889 58.100 0.031 0.000 1.198 412 Y CB 1.300 39.777 38.460 0.029 0.000 1.182 412 Y HN 0.217 nan 8.280 nan 0.000 0.502 413 V N 4.231 124.223 119.914 0.131 0.000 2.315 413 V HA 0.201 4.321 4.120 -0.000 0.000 0.265 413 V C -0.728 175.422 176.094 0.093 0.000 1.019 413 V CA -0.628 61.726 62.300 0.090 0.000 0.824 413 V CB 0.588 32.441 31.823 0.049 0.000 1.072 413 V HN 0.871 nan 8.190 nan 0.000 0.448 414 D N 1.516 121.988 120.400 0.120 0.000 2.822 414 D HA 0.088 4.728 4.640 -0.000 0.000 0.327 414 D C 0.484 176.831 176.300 0.080 0.000 1.577 414 D CA -0.545 53.521 54.000 0.109 0.000 0.785 414 D CB -0.218 40.685 40.800 0.173 0.000 1.199 414 D HN 0.218 nan 8.370 nan 0.000 0.443 415 N N 0.799 119.534 118.700 0.058 0.000 2.678 415 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 415 N C 1.289 176.823 175.510 0.039 0.000 1.136 415 N CA 1.787 54.859 53.050 0.037 0.000 0.757 415 N CB -1.363 37.138 38.487 0.024 0.000 1.135 415 N HN 0.817 nan 8.380 nan 0.000 0.565 416 G N -0.467 108.364 108.800 0.051 0.000 2.176 416 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.253 416 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.253 416 G C 0.844 175.763 174.900 0.032 0.000 0.979 416 G CA 0.472 45.591 45.100 0.032 0.000 0.641 416 G HN 0.435 nan 8.290 nan 0.000 0.530 417 L N 1.164 122.424 121.223 0.063 0.000 2.051 417 L HA -0.255 4.085 4.340 -0.000 0.000 0.214 417 L C 2.856 179.765 176.870 0.065 0.000 1.076 417 L CA 3.192 58.086 54.840 0.090 0.000 0.758 417 L CB -0.558 41.579 42.059 0.130 0.000 0.890 417 L HN 0.733 nan 8.230 nan 0.000 0.433 418 N N 0.824 119.530 118.700 0.011 0.000 2.348 418 N HA -0.259 4.481 4.740 -0.000 0.000 0.185 418 N C 1.667 177.117 175.510 -0.101 0.000 1.019 418 N CA 1.837 54.835 53.050 -0.088 0.000 0.880 418 N CB -0.755 37.514 38.487 -0.364 0.000 0.965 418 N HN 0.693 nan 8.380 nan 0.000 0.437 419 I N -3.816 116.714 120.570 -0.066 0.000 3.251 419 I HA 0.149 4.319 4.170 -0.000 0.000 0.277 419 I C 0.138 176.266 176.117 0.018 0.000 1.268 419 I CA -0.113 61.160 61.300 -0.045 0.000 1.449 419 I CB -0.160 37.816 38.000 -0.039 0.000 1.083 419 I HN -0.015 nan 8.210 nan 0.000 0.464 420 M N 0.474 120.108 119.600 0.057 0.000 2.255 420 M HA 0.188 4.668 4.480 -0.000 0.000 0.336 420 M C 0.246 176.658 176.300 0.187 0.000 1.135 420 M CA -0.056 55.306 55.300 0.104 0.000 1.145 420 M CB 0.997 33.657 32.600 0.099 0.000 1.473 420 M HN 0.185 nan 8.290 nan 0.000 0.462 421 F N 1.890 121.837 119.950 -0.005 0.000 2.444 421 F HA 0.434 4.961 4.527 -0.000 0.000 0.263 421 F C -0.224 175.569 175.800 -0.012 0.000 0.912 421 F CA 0.148 58.144 58.000 -0.007 0.000 1.122 421 F CB 0.169 39.162 39.000 -0.011 0.000 1.246 421 F HN 0.348 nan 8.300 nan 0.000 0.752 422 L N 3.506 124.609 121.223 -0.200 0.000 2.282 422 L HA 0.392 4.732 4.340 -0.000 0.000 0.288 422 L C -2.141 174.604 176.870 -0.208 0.000 1.033 422 L CA -1.964 52.668 54.840 -0.346 0.000 0.807 422 L CB 1.008 42.856 42.059 -0.351 0.000 1.209 422 L HN 0.110 nan 8.230 nan 0.000 0.423 423 P HA 0.112 nan 4.420 nan 0.000 0.274 423 P C -0.398 176.740 177.300 -0.270 0.000 1.231 423 P CA -0.451 62.341 63.100 -0.514 0.000 0.790 423 P CB 1.303 32.318 31.700 -1.142 0.000 0.951 424 D N 0.555 120.905 120.400 -0.084 0.000 2.088 424 D HA -0.135 4.505 4.640 -0.000 0.000 0.191 424 D C 0.572 176.906 176.300 0.057 0.000 0.992 424 D CA 1.630 55.654 54.000 0.041 0.000 0.831 424 D CB -0.174 40.699 40.800 0.121 0.000 0.973 424 D HN 0.502 nan 8.370 nan 0.000 0.447 425 D N 0.000 120.520 120.400 0.200 0.000 6.856 425 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 425 D CA 0.000 54.097 54.000 0.161 0.000 0.868 425 D CB 0.000 40.902 40.800 0.170 0.000 0.688 425 D HN 0.000 nan 8.370 nan 0.000 0.683