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 3d8e_1_C DATA FIRST_RESID 368 DATA SEQUENCE KCFAVRSLGW VEMTEEELAP GRSSVAVNNC IRQLSYXXXX XXXXXXXXXX DATA SEQUENCE XXXDLLLQLE DETLKLVEPQ SQALLHAQPI ISIRVWGVGX DSGRERDFAY DATA SEQUENCE VARDKLTQML KCHVFRCEAP AKNIATSLHE ICSKIMAELE 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 368 K HA 0.000 nan 4.320 nan 0.000 0.191 368 K C 0.000 176.435 176.600 -0.275 0.000 0.988 368 K CA 0.000 56.167 56.287 -0.200 0.000 0.838 368 K CB 0.000 32.395 32.500 -0.175 0.000 1.064 369 C N 2.287 121.221 119.300 -0.610 0.000 2.705 369 C HA 0.708 5.172 4.460 0.007 0.000 0.369 369 C C -1.739 172.908 174.990 -0.572 0.000 1.069 369 C CA -0.683 58.099 59.018 -0.393 0.000 1.260 369 C CB -0.399 27.205 27.740 -0.227 0.000 1.764 369 C HN 0.233 nan 8.230 nan 0.000 0.469 370 F N 4.166 124.044 119.950 -0.120 0.000 2.508 370 F HA 0.720 5.251 4.527 0.006 0.000 0.325 370 F C 0.682 176.439 175.800 -0.072 0.000 1.090 370 F CA -0.481 57.455 58.000 -0.106 0.000 0.945 370 F CB 1.672 40.579 39.000 -0.154 0.000 1.156 370 F HN 0.803 nan 8.300 nan 0.000 0.463 371 A N 2.583 125.482 122.820 0.132 0.000 2.309 371 A HA 0.706 5.029 4.320 0.007 0.000 0.290 371 A C -0.470 177.186 177.584 0.119 0.000 1.206 371 A CA -0.379 51.714 52.037 0.094 0.000 0.850 371 A CB 0.052 19.092 19.000 0.066 0.000 1.118 371 A HN 0.922 nan 8.150 nan 0.000 0.523 372 V N 0.472 120.458 119.914 0.121 0.000 3.160 372 V HA 0.875 4.999 4.120 0.007 0.000 0.310 372 V C -0.521 175.693 176.094 0.199 0.000 1.181 372 V CA -1.204 61.196 62.300 0.166 0.000 1.047 372 V CB 1.913 33.838 31.823 0.171 0.000 1.068 372 V HN 0.954 nan 8.190 nan 0.000 0.441 373 R N 1.111 121.759 120.500 0.248 0.000 2.483 373 R HA 0.592 4.936 4.340 0.007 0.000 0.303 373 R C -0.463 175.990 176.300 0.254 0.000 0.987 373 R CA -0.103 56.121 56.100 0.208 0.000 0.881 373 R CB 1.821 32.207 30.300 0.143 0.000 1.177 373 R HN 1.083 nan 8.270 nan 0.000 0.451 374 S N 4.306 120.149 115.700 0.238 0.000 2.516 374 S HA 0.121 4.595 4.470 0.007 0.000 0.282 374 S C 1.064 175.658 174.600 -0.011 0.000 1.286 374 S CA -0.329 57.931 58.200 0.100 0.000 1.066 374 S CB 0.372 63.648 63.200 0.128 0.000 0.884 374 S HN 0.671 nan 8.310 nan 0.000 0.491 375 L N 4.847 125.998 121.223 -0.120 0.000 2.554 375 L HA 0.344 4.688 4.340 0.007 0.000 0.225 375 L C 1.438 178.246 176.870 -0.103 0.000 1.104 375 L CA 0.300 55.092 54.840 -0.081 0.000 0.866 375 L CB -1.098 40.923 42.059 -0.063 0.000 1.047 375 L HN 0.971 nan 8.230 nan 0.000 0.468 376 G N 0.251 108.987 108.800 -0.106 0.000 2.472 376 G HA2 -0.165 3.799 3.960 0.007 0.000 0.205 376 G HA3 -0.165 3.799 3.960 0.007 0.000 0.205 376 G C -1.506 173.387 174.900 -0.011 0.000 1.270 376 G CA -0.199 44.867 45.100 -0.057 0.000 0.974 376 G HN 0.220 nan 8.290 nan 0.000 0.542 377 W N -1.781 119.411 121.300 -0.180 0.000 3.025 377 W HA 0.743 5.406 4.660 0.005 0.000 0.343 377 W C -1.107 175.282 176.519 -0.216 0.000 1.246 377 W CA -0.575 56.603 57.345 -0.278 0.000 1.178 377 W CB 1.065 30.236 29.460 -0.481 0.000 1.463 377 W HN 1.529 nan 8.180 nan 0.000 0.578 378 V N 0.831 120.822 119.914 0.130 0.000 2.760 378 V HA 0.377 4.501 4.120 0.007 0.000 0.309 378 V C -0.301 175.939 176.094 0.244 0.000 1.077 378 V CA -0.587 61.741 62.300 0.047 0.000 0.910 378 V CB 1.732 33.522 31.823 -0.056 0.000 1.008 378 V HN 0.731 nan 8.190 nan 0.000 0.424 379 E N 6.039 126.404 120.200 0.274 0.000 2.414 379 E HA 0.226 4.580 4.350 0.007 0.000 0.263 379 E C -0.681 175.961 176.600 0.070 0.000 1.000 379 E CA -0.102 56.419 56.400 0.203 0.000 0.914 379 E CB 0.621 30.437 29.700 0.193 0.000 0.948 379 E HN 0.739 nan 8.360 nan 0.000 0.444 380 M N 2.485 122.104 119.600 0.032 0.000 2.598 380 M HA 0.234 4.718 4.480 0.007 0.000 0.317 380 M C 0.043 176.347 176.300 0.008 0.000 1.179 380 M CA -0.912 54.393 55.300 0.009 0.000 0.936 380 M CB 1.674 34.272 32.600 -0.005 0.000 1.713 380 M HN 0.513 nan 8.290 nan 0.000 0.460 381 T N -2.226 112.331 114.554 0.003 0.000 2.845 381 T HA 0.205 4.559 4.350 0.007 0.000 0.288 381 T C 0.866 175.565 174.700 -0.000 0.000 0.980 381 T CA -0.531 61.571 62.100 0.002 0.000 1.071 381 T CB 1.661 70.530 68.868 0.001 0.000 0.941 381 T HN 0.748 nan 8.240 nan 0.000 0.487 382 E N 1.354 121.554 120.200 0.000 0.000 2.236 382 E HA -0.276 4.078 4.350 0.007 0.000 0.205 382 E C 1.726 178.325 176.600 -0.002 0.000 1.028 382 E CA 1.990 58.390 56.400 -0.000 0.000 0.827 382 E CB -0.235 29.465 29.700 0.001 0.000 0.735 382 E HN 0.874 nan 8.360 nan 0.000 0.470 383 E N -0.377 119.821 120.200 -0.003 0.000 2.112 383 E HA -0.141 4.213 4.350 0.007 0.000 0.190 383 E C 1.807 178.404 176.600 -0.007 0.000 0.979 383 E CA 0.800 57.197 56.400 -0.004 0.000 0.814 383 E CB -0.028 29.670 29.700 -0.004 0.000 0.762 383 E HN 0.416 nan 8.360 nan 0.000 0.460 384 E N 0.209 120.405 120.200 -0.007 0.000 2.267 384 E HA -0.155 4.199 4.350 0.007 0.000 0.197 384 E C 1.809 178.402 176.600 -0.012 0.000 0.998 384 E CA 0.585 56.979 56.400 -0.009 0.000 0.830 384 E CB 0.086 29.780 29.700 -0.009 0.000 0.751 384 E HN 0.253 nan 8.360 nan 0.000 0.491 385 L N 0.329 121.545 121.223 -0.011 0.000 2.558 385 L HA 0.129 4.473 4.340 0.007 0.000 0.225 385 L C 0.913 177.773 176.870 -0.018 0.000 1.128 385 L CA -0.570 54.262 54.840 -0.014 0.000 0.868 385 L CB -0.016 42.038 42.059 -0.008 0.000 1.006 385 L HN -0.013 nan 8.230 nan 0.000 0.454 386 A N 1.093 123.904 122.820 -0.014 0.000 2.531 386 A HA 0.271 4.595 4.320 0.007 0.000 0.236 386 A C -2.180 175.393 177.584 -0.020 0.000 1.062 386 A CA -0.870 51.158 52.037 -0.015 0.000 0.760 386 A CB -0.515 18.479 19.000 -0.011 0.000 0.995 386 A HN -0.046 nan 8.150 nan 0.000 0.501 387 P HA 0.384 nan 4.420 nan 0.000 0.271 387 P C 1.103 178.391 177.300 -0.021 0.000 1.218 387 P CA 1.220 64.303 63.100 -0.027 0.000 0.780 387 P CB 1.025 32.709 31.700 -0.027 0.000 0.901 388 G N 2.815 111.601 108.800 -0.023 0.000 2.659 388 G HA2 -0.293 3.671 3.960 0.007 0.000 0.212 388 G HA3 -0.293 3.671 3.960 0.007 0.000 0.212 388 G C 1.242 176.132 174.900 -0.017 0.000 1.226 388 G CA -0.061 45.029 45.100 -0.017 0.000 0.739 388 G HN 0.513 nan 8.290 nan 0.000 0.528 389 R N 1.258 121.748 120.500 -0.017 0.000 2.210 389 R HA 0.197 4.541 4.340 0.007 0.000 0.203 389 R C 2.920 179.208 176.300 -0.019 0.000 1.010 389 R CA 1.437 57.528 56.100 -0.015 0.000 1.008 389 R CB -0.155 30.137 30.300 -0.013 0.000 0.923 389 R HN 0.606 nan 8.270 nan 0.000 0.469 390 S N 0.414 116.099 115.700 -0.025 0.000 2.382 390 S HA -0.158 4.316 4.470 0.007 0.000 0.228 390 S C 2.105 176.687 174.600 -0.030 0.000 1.027 390 S CA 1.540 59.723 58.200 -0.029 0.000 0.991 390 S CB -0.180 62.995 63.200 -0.041 0.000 0.823 390 S HN 0.228 nan 8.310 nan 0.000 0.469 391 S N 0.748 116.430 115.700 -0.030 0.000 2.406 391 S HA -0.010 4.464 4.470 0.007 0.000 0.228 391 S C 1.817 176.409 174.600 -0.014 0.000 1.020 391 S CA 1.014 59.199 58.200 -0.024 0.000 0.965 391 S CB -0.625 62.562 63.200 -0.022 0.000 0.798 391 S HN 0.421 nan 8.310 nan 0.000 0.488 392 V N 2.358 122.264 119.914 -0.013 0.000 2.270 392 V HA -0.088 4.036 4.120 0.007 0.000 0.245 392 V C 3.036 179.123 176.094 -0.011 0.000 1.043 392 V CA 1.751 64.046 62.300 -0.009 0.000 1.014 392 V CB -1.542 30.276 31.823 -0.009 0.000 0.645 392 V HN 0.619 nan 8.190 nan 0.000 0.447 393 A N -0.204 122.608 122.820 -0.014 0.000 1.892 393 A HA -0.207 4.117 4.320 0.007 0.000 0.218 393 A C 2.420 179.994 177.584 -0.018 0.000 1.188 393 A CA 2.359 54.387 52.037 -0.015 0.000 0.631 393 A CB -0.867 18.123 19.000 -0.016 0.000 0.822 393 A HN 0.323 nan 8.150 nan 0.000 0.447 394 V N 0.282 120.184 119.914 -0.019 0.000 2.343 394 V HA -0.263 3.861 4.120 0.007 0.000 0.247 394 V C 2.336 178.420 176.094 -0.017 0.000 1.051 394 V CA 2.401 64.688 62.300 -0.023 0.000 1.036 394 V CB -1.024 30.785 31.823 -0.023 0.000 0.654 394 V HN 0.662 nan 8.190 nan 0.000 0.451 395 N N 0.381 119.076 118.700 -0.009 0.000 2.142 395 N HA -0.135 4.609 4.740 0.007 0.000 0.186 395 N C 1.678 177.185 175.510 -0.005 0.000 1.023 395 N CA 1.216 54.265 53.050 -0.002 0.000 0.852 395 N CB -0.235 38.254 38.487 0.004 0.000 0.998 395 N HN 0.427 nan 8.380 nan 0.000 0.424 396 N N 0.010 118.704 118.700 -0.009 0.000 2.104 396 N HA -0.145 4.599 4.740 0.007 0.000 0.190 396 N C 1.549 177.049 175.510 -0.017 0.000 1.024 396 N CA 0.964 54.007 53.050 -0.011 0.000 0.853 396 N CB -0.688 37.791 38.487 -0.013 0.000 1.008 396 N HN 0.342 nan 8.380 nan 0.000 0.424 397 C N 0.747 120.033 119.300 -0.023 0.000 2.422 397 C HA 0.025 4.489 4.460 0.007 0.000 0.279 397 C C 2.741 177.712 174.990 -0.032 0.000 1.305 397 C CA 0.041 59.038 59.018 -0.034 0.000 1.757 397 C CB -1.060 26.654 27.740 -0.044 0.000 1.962 397 C HN 0.396 nan 8.230 nan 0.000 0.499 398 I N 0.026 120.585 120.570 -0.018 0.000 2.406 398 I HA -0.117 4.057 4.170 0.007 0.000 0.249 398 I C 2.798 178.919 176.117 0.007 0.000 1.122 398 I CA 1.124 62.421 61.300 -0.005 0.000 1.431 398 I CB -0.486 37.519 38.000 0.009 0.000 1.087 398 I HN 0.279 nan 8.210 nan 0.000 0.424 399 R N 0.470 120.974 120.500 0.007 0.000 2.081 399 R HA -0.197 4.147 4.340 0.007 0.000 0.235 399 R C 2.315 178.623 176.300 0.014 0.000 1.131 399 R CA 1.495 57.605 56.100 0.016 0.000 0.960 399 R CB -0.305 30.001 30.300 0.011 0.000 0.856 399 R HN 0.422 nan 8.270 nan 0.000 0.436 400 Q N 0.227 120.023 119.800 -0.007 0.000 2.061 400 Q HA -0.132 4.212 4.340 0.007 0.000 0.204 400 Q C 1.926 177.907 176.000 -0.030 0.000 0.984 400 Q CA 1.466 57.254 55.803 -0.024 0.000 0.846 400 Q CB 0.057 28.769 28.738 -0.044 0.000 0.902 400 Q HN 0.330 nan 8.270 nan 0.000 0.421 401 L N -1.117 120.086 121.223 -0.032 0.000 2.554 401 L HA 0.096 4.440 4.340 0.007 0.000 0.225 401 L C 1.975 178.846 176.870 0.002 0.000 1.104 401 L CA -0.099 54.716 54.840 -0.041 0.000 0.866 401 L CB 0.196 42.211 42.059 -0.072 0.000 1.047 401 L HN 0.061 nan 8.230 nan 0.000 0.468 402 S N -1.331 114.392 115.700 0.039 0.000 2.500 402 S HA 0.173 4.646 4.470 0.007 0.000 0.174 402 S C -0.216 174.499 174.600 0.192 0.000 0.857 402 S CA 0.134 58.385 58.200 0.085 0.000 0.905 402 S CB 0.213 63.453 63.200 0.067 0.000 0.819 402 S HN 0.248 nan 8.310 nan 0.000 0.557 422 L N -0.099 121.189 121.223 0.107 0.000 2.801 422 L HA 0.655 4.999 4.340 0.007 0.000 0.264 422 L C -1.000 175.917 176.870 0.078 0.000 1.086 422 L CA -1.073 53.824 54.840 0.094 0.000 0.920 422 L CB 1.099 43.225 42.059 0.113 0.000 1.529 422 L HN 0.141 nan 8.230 nan 0.000 0.399 423 L N 1.765 123.020 121.223 0.054 0.000 2.295 423 L HA 0.563 4.907 4.340 0.007 0.000 0.285 423 L C -0.832 176.045 176.870 0.011 0.000 1.035 423 L CA -0.405 54.453 54.840 0.031 0.000 0.806 423 L CB 1.787 43.851 42.059 0.009 0.000 1.214 423 L HN 0.467 nan 8.230 nan 0.000 0.426 424 L N 4.504 125.729 121.223 0.004 0.000 2.283 424 L HA 0.347 4.691 4.340 0.007 0.000 0.281 424 L C -0.447 176.425 176.870 0.003 0.000 1.033 424 L CA -0.232 54.571 54.840 -0.062 0.000 0.848 424 L CB 0.793 42.735 42.059 -0.194 0.000 1.226 424 L HN 0.647 nan 8.230 nan 0.000 0.429 425 Q N 4.943 124.717 119.800 -0.044 0.000 2.230 425 Q HA 0.514 4.858 4.340 0.007 0.000 0.253 425 Q C -1.137 174.818 176.000 -0.075 0.000 0.919 425 Q CA -0.604 55.173 55.803 -0.043 0.000 0.908 425 Q CB 2.588 31.290 28.738 -0.059 0.000 1.245 425 Q HN 0.602 nan 8.270 nan 0.000 0.437 426 L N 2.327 123.516 121.223 -0.056 0.000 2.294 426 L HA 0.498 4.842 4.340 0.007 0.000 0.283 426 L C -0.441 176.380 176.870 -0.082 0.000 1.015 426 L CA -0.250 54.536 54.840 -0.091 0.000 0.831 426 L CB 1.090 43.101 42.059 -0.080 0.000 1.217 426 L HN 0.693 nan 8.230 nan 0.000 0.420 427 E N 4.025 124.172 120.200 -0.088 0.000 2.311 427 E HA 0.148 4.502 4.350 0.007 0.000 0.281 427 E C -1.287 175.270 176.600 -0.071 0.000 0.905 427 E CA -0.521 55.835 56.400 -0.073 0.000 0.778 427 E CB 1.409 31.069 29.700 -0.067 0.000 1.240 427 E HN 0.576 nan 8.360 nan 0.000 0.410 428 D N 4.015 124.379 120.400 -0.060 0.000 2.716 428 D HA -0.159 4.485 4.640 0.007 0.000 0.239 428 D C -0.502 175.763 176.300 -0.058 0.000 1.125 428 D CA 1.552 55.520 54.000 -0.052 0.000 0.681 428 D CB -0.872 39.899 40.800 -0.049 0.000 1.070 428 D HN 0.776 nan 8.370 nan 0.000 0.432 429 E N -1.828 118.334 120.200 -0.065 0.000 2.494 429 E HA -0.247 4.107 4.350 0.007 0.000 0.249 429 E C 0.287 176.834 176.600 -0.089 0.000 1.184 429 E CA 1.658 58.015 56.400 -0.071 0.000 0.727 429 E CB -1.632 28.040 29.700 -0.047 0.000 1.281 429 E HN 0.685 nan 8.360 nan 0.000 0.405 430 T N -2.535 111.955 114.554 -0.106 0.000 2.893 430 T HA 0.603 4.957 4.350 0.007 0.000 0.293 430 T C -0.439 174.160 174.700 -0.169 0.000 1.027 430 T CA -1.077 60.943 62.100 -0.134 0.000 0.988 430 T CB 1.562 70.360 68.868 -0.117 0.000 1.043 430 T HN 0.207 nan 8.240 nan 0.000 0.461 431 L N 3.449 124.537 121.223 -0.225 0.000 2.268 431 L HA 0.526 4.870 4.340 0.007 0.000 0.289 431 L C -0.101 176.630 176.870 -0.232 0.000 1.064 431 L CA -0.598 54.083 54.840 -0.265 0.000 0.824 431 L CB 0.307 42.130 42.059 -0.392 0.000 1.202 431 L HN 0.688 nan 8.230 nan 0.000 0.433 432 K N 4.855 125.154 120.400 -0.169 0.000 2.118 432 K HA 0.523 4.847 4.320 0.007 0.000 0.254 432 K C -1.282 175.270 176.600 -0.080 0.000 0.961 432 K CA -0.967 55.245 56.287 -0.125 0.000 0.876 432 K CB 2.198 34.646 32.500 -0.087 0.000 1.077 432 K HN 0.323 nan 8.250 nan 0.000 0.440 433 L N 2.262 123.476 121.223 -0.015 0.000 2.316 433 L HA 0.333 4.677 4.340 0.007 0.000 0.280 433 L C -0.993 175.911 176.870 0.056 0.000 1.006 433 L CA -0.537 54.334 54.840 0.052 0.000 0.836 433 L CB 1.775 43.931 42.059 0.160 0.000 1.221 433 L HN 0.332 nan 8.230 nan 0.000 0.418 434 V N 2.378 122.315 119.914 0.040 0.000 2.680 434 V HA 0.436 4.560 4.120 0.007 0.000 0.309 434 V C -0.200 175.920 176.094 0.043 0.000 1.052 434 V CA -0.986 61.333 62.300 0.032 0.000 0.908 434 V CB 2.180 34.009 31.823 0.009 0.000 1.001 434 V HN 0.719 nan 8.190 nan 0.000 0.431 435 E N 7.843 128.067 120.200 0.041 0.000 2.299 435 E HA 0.208 4.562 4.350 0.007 0.000 0.272 435 E C -1.788 174.829 176.600 0.028 0.000 1.043 435 E CA -1.297 55.127 56.400 0.040 0.000 0.895 435 E CB 1.337 31.059 29.700 0.037 0.000 1.011 435 E HN 0.314 nan 8.360 nan 0.000 0.432 436 P HA -0.204 nan 4.420 nan 0.000 0.215 436 P C 1.006 178.314 177.300 0.013 0.000 1.153 436 P CA 1.169 64.280 63.100 0.019 0.000 0.853 436 P CB 0.328 32.043 31.700 0.025 0.000 0.788 437 Q N 0.629 120.439 119.800 0.017 0.000 2.002 437 Q HA -0.131 4.213 4.340 0.007 0.000 0.204 437 Q C 2.338 178.344 176.000 0.009 0.000 0.988 437 Q CA 2.751 58.562 55.803 0.013 0.000 0.843 437 Q CB -0.779 27.968 28.738 0.015 0.000 0.908 437 Q HN 0.324 nan 8.270 nan 0.000 0.420 438 S N -1.874 113.833 115.700 0.012 0.000 2.535 438 S HA 0.054 4.527 4.470 0.007 0.000 0.214 438 S C 0.309 174.913 174.600 0.007 0.000 0.980 438 S CA 0.317 58.523 58.200 0.009 0.000 0.907 438 S CB 0.449 63.656 63.200 0.012 0.000 0.790 438 S HN 0.353 nan 8.310 nan 0.000 0.510 439 Q N -0.767 119.037 119.800 0.007 0.000 2.342 439 Q HA -0.159 4.185 4.340 0.007 0.000 0.196 439 Q C 0.383 176.387 176.000 0.007 0.000 0.629 439 Q CA 0.991 56.796 55.803 0.003 0.000 1.365 439 Q CB -2.654 26.082 28.738 -0.003 0.000 1.406 439 Q HN 0.936 nan 8.270 nan 0.000 0.840 440 A N 1.405 124.234 122.820 0.014 0.000 2.540 440 A HA 0.230 4.554 4.320 0.007 0.000 0.264 440 A C 0.541 178.140 177.584 0.025 0.000 1.080 440 A CA 0.056 52.104 52.037 0.019 0.000 0.776 440 A CB -0.156 18.858 19.000 0.024 0.000 1.011 440 A HN 0.283 nan 8.150 nan 0.000 0.514 441 L N 4.425 125.660 121.223 0.021 0.000 2.638 441 L HA 0.056 4.399 4.340 0.007 0.000 0.273 441 L C 0.937 177.836 176.870 0.049 0.000 1.147 441 L CA 0.443 55.298 54.840 0.026 0.000 0.941 441 L CB -0.373 41.694 42.059 0.014 0.000 1.251 441 L HN 0.738 nan 8.230 nan 0.000 0.479 442 L N 3.839 125.104 121.223 0.071 0.000 2.095 442 L HA 0.089 4.433 4.340 0.007 0.000 0.204 442 L C 0.207 177.177 176.870 0.165 0.000 1.080 442 L CA 0.400 55.301 54.840 0.100 0.000 0.759 442 L CB -0.314 41.809 42.059 0.107 0.000 0.914 442 L HN 0.716 nan 8.230 nan 0.000 0.439 443 H N -0.881 118.203 119.070 0.023 0.000 3.085 443 H HA 0.660 5.220 4.556 0.006 0.000 0.356 443 H C -1.755 173.575 175.328 0.004 0.000 1.178 443 H CA -0.791 55.268 56.048 0.018 0.000 1.214 443 H CB 1.615 31.394 29.762 0.029 0.000 1.881 443 H HN 0.004 nan 8.280 nan 0.000 0.538 444 A N 3.482 126.005 122.820 -0.496 0.000 2.398 444 A HA 0.599 4.923 4.320 0.007 0.000 0.301 444 A C -1.400 175.873 177.584 -0.518 0.000 1.041 444 A CA -0.655 51.149 52.037 -0.389 0.000 0.711 444 A CB 1.763 20.664 19.000 -0.164 0.000 1.240 444 A HN 0.572 nan 8.150 nan 0.000 0.420 445 Q N 2.681 122.245 119.800 -0.393 0.000 2.337 445 Q HA 0.506 4.850 4.340 0.007 0.000 0.260 445 Q C -2.913 172.976 176.000 -0.184 0.000 0.982 445 Q CA -1.786 53.850 55.803 -0.277 0.000 0.734 445 Q CB 2.060 30.632 28.738 -0.276 0.000 1.272 445 Q HN 0.408 nan 8.270 nan 0.000 0.461 446 P HA -0.058 nan 4.420 nan 0.000 0.255 446 P C 0.434 177.690 177.300 -0.073 0.000 1.161 446 P CA 0.665 63.720 63.100 -0.076 0.000 0.768 446 P CB 0.409 32.088 31.700 -0.035 0.000 0.746 447 I N 4.168 124.685 120.570 -0.089 0.000 2.264 447 I HA -0.265 3.908 4.170 0.007 0.000 0.248 447 I C 2.056 178.176 176.117 0.005 0.000 1.111 447 I CA 1.551 62.802 61.300 -0.082 0.000 1.382 447 I CB -0.452 37.476 38.000 -0.119 0.000 1.060 447 I HN 0.405 nan 8.210 nan 0.000 0.418 448 I N -1.303 119.273 120.570 0.011 0.000 3.001 448 I HA -0.101 4.073 4.170 0.007 0.000 0.268 448 I C 1.919 178.068 176.117 0.054 0.000 1.267 448 I CA 1.235 62.560 61.300 0.041 0.000 1.472 448 I CB -0.307 37.709 38.000 0.026 0.000 1.089 448 I HN 0.154 nan 8.210 nan 0.000 0.468 449 S N 0.316 116.046 115.700 0.050 0.000 2.593 449 S HA 0.425 4.899 4.470 0.007 0.000 0.236 449 S C 0.593 175.254 174.600 0.103 0.000 0.991 449 S CA -0.599 57.639 58.200 0.064 0.000 0.963 449 S CB -0.591 62.639 63.200 0.049 0.000 0.865 449 S HN 0.322 nan 8.310 nan 0.000 0.488 450 I N 3.148 123.795 120.570 0.129 0.000 2.587 450 I HA 0.119 4.293 4.170 0.007 0.000 0.284 450 I C 1.572 177.807 176.117 0.197 0.000 1.134 450 I CA -0.458 60.972 61.300 0.217 0.000 1.410 450 I CB 0.585 38.740 38.000 0.257 0.000 1.392 450 I HN 0.185 nan 8.210 nan 0.000 0.545 451 R N 5.297 125.899 120.500 0.170 0.000 2.093 451 R HA 0.092 4.436 4.340 0.007 0.000 0.224 451 R C 0.154 176.469 176.300 0.025 0.000 1.101 451 R CA 0.880 57.030 56.100 0.084 0.000 0.979 451 R CB -0.239 30.097 30.300 0.061 0.000 0.877 451 R HN 0.644 nan 8.270 nan 0.000 0.441 452 V N -3.405 116.547 119.914 0.064 0.000 3.204 452 V HA 0.654 4.778 4.120 0.007 0.000 0.298 452 V C -1.896 174.263 176.094 0.109 0.000 1.328 452 V CA -1.526 60.726 62.300 -0.080 0.000 1.035 452 V CB 2.017 33.773 31.823 -0.111 0.000 1.095 452 V HN 0.324 nan 8.190 nan 0.000 0.442 453 W N 0.753 122.077 121.300 0.041 0.000 3.029 453 W HA 1.045 5.709 4.660 0.006 0.000 0.339 453 W C -0.277 176.248 176.519 0.010 0.000 1.198 453 W CA -0.759 56.601 57.345 0.024 0.000 1.148 453 W CB 1.303 30.843 29.460 0.134 0.000 1.451 453 W HN 1.318 nan 8.180 nan 0.000 0.564 454 G N 0.158 109.108 108.800 0.250 0.000 2.646 454 G HA2 0.664 4.628 3.960 0.007 0.000 0.291 454 G HA3 0.664 4.628 3.960 0.007 0.000 0.291 454 G C -1.818 173.192 174.900 0.183 0.000 1.445 454 G CA -0.463 44.740 45.100 0.171 0.000 0.814 454 G HN 1.445 nan 8.290 nan 0.000 0.495 455 V N -0.786 119.243 119.914 0.193 0.000 2.680 455 V HA 0.933 5.057 4.120 0.007 0.000 0.309 455 V C 1.069 177.230 176.094 0.111 0.000 1.052 455 V CA -0.144 62.269 62.300 0.188 0.000 0.908 455 V CB 1.037 32.984 31.823 0.206 0.000 1.001 455 V HN 1.635 nan 8.190 nan 0.000 0.431 459 S N -0.557 115.147 115.700 0.008 0.000 2.562 459 S HA 0.474 4.948 4.470 0.007 0.000 0.281 459 S C 1.351 175.950 174.600 -0.002 0.000 1.333 459 S CA 0.343 58.547 58.200 0.006 0.000 1.052 459 S CB 1.133 64.334 63.200 0.002 0.000 0.884 459 S HN 1.108 nan 8.310 nan 0.000 0.506 460 G N 2.043 110.844 108.800 0.001 0.000 2.203 460 G HA2 -0.287 3.677 3.960 0.007 0.000 0.263 460 G HA3 -0.287 3.677 3.960 0.007 0.000 0.263 460 G C 0.282 175.180 174.900 -0.003 0.000 1.012 460 G CA 0.330 45.426 45.100 -0.007 0.000 0.749 460 G HN 0.801 nan 8.290 nan 0.000 0.512 461 R N -0.492 120.017 120.500 0.015 0.000 2.748 461 R HA 0.243 4.587 4.340 0.007 0.000 0.395 461 R C 0.902 177.234 176.300 0.052 0.000 1.128 461 R CA -0.432 55.686 56.100 0.030 0.000 1.042 461 R CB 0.476 30.793 30.300 0.029 0.000 1.392 461 R HN 0.368 nan 8.270 nan 0.000 0.582 462 E N 1.088 121.318 120.200 0.049 0.000 2.427 462 E HA -0.028 4.326 4.350 0.007 0.000 0.196 462 E C 0.962 177.610 176.600 0.079 0.000 1.028 462 E CA 0.669 57.106 56.400 0.061 0.000 0.864 462 E CB 0.343 30.072 29.700 0.048 0.000 0.813 462 E HN 0.211 nan 8.360 nan 0.000 0.514 463 R N 0.512 121.061 120.500 0.082 0.000 2.509 463 R HA 0.080 4.424 4.340 0.007 0.000 0.300 463 R C -0.739 175.643 176.300 0.136 0.000 0.985 463 R CA -0.134 56.025 56.100 0.099 0.000 1.092 463 R CB 0.609 30.959 30.300 0.082 0.000 1.237 463 R HN -0.079 nan 8.270 nan 0.000 0.546 464 D N 0.308 120.794 120.400 0.143 0.000 2.349 464 D HA 0.100 4.744 4.640 0.007 0.000 0.232 464 D C -1.273 175.170 176.300 0.239 0.000 1.071 464 D CA -0.185 53.918 54.000 0.172 0.000 0.832 464 D CB 0.980 41.847 40.800 0.112 0.000 1.086 464 D HN -0.064 nan 8.370 nan 0.000 0.504 465 F N 2.241 122.285 119.950 0.157 0.000 2.436 465 F HA 0.639 5.169 4.527 0.006 0.000 0.340 465 F C -0.737 175.246 175.800 0.305 0.000 1.113 465 F CA -0.949 57.165 58.000 0.191 0.000 1.022 465 F CB 1.108 40.180 39.000 0.120 0.000 1.128 465 F HN 0.319 nan 8.300 nan 0.000 0.466 466 A N 5.852 128.258 122.820 -0.691 0.000 2.401 466 A HA 0.732 5.056 4.320 0.007 0.000 0.310 466 A C -2.025 175.232 177.584 -0.545 0.000 1.075 466 A CA -0.535 51.214 52.037 -0.479 0.000 0.746 466 A CB 0.960 19.852 19.000 -0.181 0.000 1.277 466 A HN 0.949 nan 8.150 nan 0.000 0.425 467 Y N -0.496 119.687 120.300 -0.196 0.000 2.581 467 Y HA 0.769 5.322 4.550 0.005 0.000 0.345 467 Y C -1.337 174.652 175.900 0.148 0.000 1.036 467 Y CA -1.525 56.601 58.100 0.044 0.000 1.042 467 Y CB 1.304 39.879 38.460 0.191 0.000 1.289 467 Y HN 0.432 nan 8.280 nan 0.000 0.471 468 V N 2.683 122.759 119.914 0.270 0.000 2.448 468 V HA 0.940 5.064 4.120 0.007 0.000 0.295 468 V C -0.335 175.921 176.094 0.269 0.000 1.025 468 V CA -0.195 62.188 62.300 0.138 0.000 0.859 468 V CB 0.631 32.493 31.823 0.066 0.000 0.988 468 V HN 1.175 nan 8.190 nan 0.000 0.431 469 A N 4.555 127.507 122.820 0.219 0.000 2.572 469 A HA 0.805 5.129 4.320 0.007 0.000 0.295 469 A C -0.681 176.971 177.584 0.113 0.000 1.072 469 A CA -0.865 51.313 52.037 0.235 0.000 0.691 469 A CB 1.666 20.908 19.000 0.404 0.000 1.291 469 A HN 0.730 nan 8.150 nan 0.000 0.404 470 R N 0.746 121.296 120.500 0.083 0.000 2.490 470 R HA 0.265 4.609 4.340 0.007 0.000 0.278 470 R C -0.731 175.591 176.300 0.036 0.000 1.069 470 R CA -0.365 55.754 56.100 0.032 0.000 1.080 470 R CB 0.660 30.978 30.300 0.029 0.000 1.030 470 R HN 0.842 nan 8.270 nan 0.000 0.491 471 D N 2.089 122.481 120.400 -0.013 0.000 2.255 471 D HA 0.031 4.675 4.640 0.007 0.000 0.249 471 D C 0.446 176.750 176.300 0.006 0.000 1.078 471 D CA -0.333 53.656 54.000 -0.019 0.000 0.896 471 D CB 1.264 41.998 40.800 -0.109 0.000 1.194 471 D HN 0.237 nan 8.370 nan 0.000 0.429 472 K N 2.727 123.144 120.400 0.028 0.000 1.988 472 K HA -0.155 4.169 4.320 0.007 0.000 0.221 472 K C 1.956 178.564 176.600 0.015 0.000 1.053 472 K CA 1.483 57.789 56.287 0.032 0.000 0.959 472 K CB -0.751 31.779 32.500 0.050 0.000 0.728 472 K HN 0.436 nan 8.250 nan 0.000 0.447 473 L N -0.293 120.934 121.223 0.006 0.000 2.049 473 L HA -0.048 4.296 4.340 0.007 0.000 0.203 473 L C 2.535 179.404 176.870 -0.002 0.000 1.074 473 L CA 1.638 56.480 54.840 0.004 0.000 0.749 473 L CB -0.974 41.087 42.059 0.004 0.000 0.907 473 L HN 0.188 nan 8.230 nan 0.000 0.439 474 T N -1.967 112.580 114.554 -0.013 0.000 3.055 474 T HA -0.079 4.274 4.350 0.007 0.000 0.265 474 T C 0.925 175.617 174.700 -0.014 0.000 1.111 474 T CA 0.472 62.563 62.100 -0.014 0.000 1.118 474 T CB 0.029 68.881 68.868 -0.026 0.000 0.909 474 T HN 0.350 nan 8.240 nan 0.000 0.501 475 Q N -1.010 118.780 119.800 -0.017 0.000 2.324 475 Q HA -0.180 4.164 4.340 0.007 0.000 0.200 475 Q C 0.232 176.220 176.000 -0.020 0.000 0.645 475 Q CA 0.942 56.738 55.803 -0.011 0.000 1.377 475 Q CB -2.078 26.659 28.738 -0.002 0.000 1.486 475 Q HN 0.643 nan 8.270 nan 0.000 0.796 476 M N 1.449 121.025 119.600 -0.040 0.000 2.200 476 M HA 0.272 4.755 4.480 0.007 0.000 0.355 476 M C -0.211 176.043 176.300 -0.077 0.000 1.283 476 M CA -0.072 55.200 55.300 -0.048 0.000 1.124 476 M CB 0.435 33.005 32.600 -0.050 0.000 1.625 476 M HN 0.202 nan 8.290 nan 0.000 0.463 477 L N 6.460 127.655 121.223 -0.047 0.000 2.418 477 L HA 0.193 4.537 4.340 0.007 0.000 0.274 477 L C -0.204 176.605 176.870 -0.102 0.000 1.135 477 L CA 0.376 55.184 54.840 -0.052 0.000 0.870 477 L CB 0.155 42.203 42.059 -0.019 0.000 1.154 477 L HN 0.715 nan 8.230 nan 0.000 0.462 478 K N 2.907 123.194 120.400 -0.188 0.000 2.259 478 K HA 0.407 4.731 4.320 0.007 0.000 0.252 478 K C -1.161 175.256 176.600 -0.304 0.000 0.936 478 K CA -0.674 55.417 56.287 -0.326 0.000 0.810 478 K CB 2.394 34.403 32.500 -0.817 0.000 1.143 478 K HN 0.492 nan 8.250 nan 0.000 0.427 479 C N 3.881 123.040 119.300 -0.235 0.000 2.225 479 C HA 0.376 4.840 4.460 0.007 0.000 0.323 479 C C -0.445 174.368 174.990 -0.295 0.000 1.164 479 C CA -0.580 58.309 59.018 -0.216 0.000 1.565 479 C CB -1.494 26.188 27.740 -0.097 0.000 2.124 479 C HN 0.782 nan 8.230 nan 0.000 0.461 480 H N 2.888 121.769 119.070 -0.316 0.000 2.548 480 H HA 0.524 5.083 4.556 0.006 0.000 0.331 480 H C -0.012 175.086 175.328 -0.383 0.000 1.093 480 H CA 0.150 55.980 56.048 -0.363 0.000 1.367 480 H CB 1.084 30.516 29.762 -0.549 0.000 1.455 480 H HN 0.528 nan 8.280 nan 0.000 0.519 481 V N 4.490 124.195 119.914 -0.349 0.000 2.555 481 V HA 0.381 4.505 4.120 0.007 0.000 0.302 481 V C -0.696 175.120 176.094 -0.462 0.000 1.038 481 V CA -0.798 61.339 62.300 -0.271 0.000 0.887 481 V CB 1.073 32.823 31.823 -0.122 0.000 0.991 481 V HN 0.540 nan 8.190 nan 0.000 0.434 482 F N 2.225 122.260 119.950 0.141 0.000 2.576 482 F HA 0.670 5.200 4.527 0.005 0.000 0.313 482 F C 0.131 176.030 175.800 0.165 0.000 1.078 482 F CA -0.743 57.371 58.000 0.190 0.000 0.921 482 F CB 2.120 41.301 39.000 0.301 0.000 1.232 482 F HN 0.311 nan 8.300 nan 0.000 0.459 483 R N 2.151 122.833 120.500 0.304 0.000 2.295 483 R HA 0.695 5.039 4.340 0.007 0.000 0.324 483 R C -1.548 174.877 176.300 0.208 0.000 0.968 483 R CA -0.340 55.889 56.100 0.214 0.000 0.837 483 R CB 0.692 31.080 30.300 0.147 0.000 1.133 483 R HN 0.850 nan 8.270 nan 0.000 0.450 484 C N 2.883 122.289 119.300 0.175 0.000 2.365 484 C HA 0.247 4.711 4.460 0.007 0.000 0.349 484 C C 1.792 176.849 174.990 0.112 0.000 1.191 484 C CA -0.721 58.377 59.018 0.134 0.000 2.114 484 C CB 1.395 29.187 27.740 0.087 0.000 2.367 484 C HN 0.989 nan 8.230 nan 0.000 0.530 485 E N 1.594 121.858 120.200 0.107 0.000 2.046 485 E HA 0.017 4.371 4.350 0.007 0.000 0.190 485 E C 0.989 177.639 176.600 0.084 0.000 0.982 485 E CA 1.168 57.621 56.400 0.088 0.000 0.800 485 E CB 0.080 29.826 29.700 0.076 0.000 0.756 485 E HN 0.842 nan 8.360 nan 0.000 0.449 486 A N 1.565 124.449 122.820 0.107 0.000 2.272 486 A HA 0.400 4.724 4.320 0.007 0.000 0.275 486 A C -2.334 175.304 177.584 0.090 0.000 1.096 486 A CA -1.423 50.676 52.037 0.104 0.000 0.822 486 A CB -0.029 19.061 19.000 0.150 0.000 1.088 486 A HN 0.194 nan 8.150 nan 0.000 0.495 487 P HA 0.116 nan 4.420 nan 0.000 0.266 487 P C 0.478 177.805 177.300 0.045 0.000 1.195 487 P CA 0.670 63.809 63.100 0.065 0.000 0.768 487 P CB 0.760 32.496 31.700 0.061 0.000 0.838 488 A N 3.748 126.605 122.820 0.062 0.000 2.121 488 A HA -0.160 4.164 4.320 0.007 0.000 0.218 488 A C 2.063 179.667 177.584 0.035 0.000 1.154 488 A CA 1.145 53.215 52.037 0.056 0.000 0.679 488 A CB -0.890 18.229 19.000 0.198 0.000 0.795 488 A HN 0.499 nan 8.150 nan 0.000 0.458 489 K N -0.123 120.317 120.400 0.066 0.000 2.152 489 K HA -0.186 4.138 4.320 0.007 0.000 0.206 489 K C 1.510 178.127 176.600 0.027 0.000 1.048 489 K CA 1.480 57.814 56.287 0.078 0.000 0.933 489 K CB -0.190 32.357 32.500 0.078 0.000 0.721 489 K HN 0.453 nan 8.250 nan 0.000 0.447 490 N N 1.069 119.766 118.700 -0.005 0.000 2.069 490 N HA -0.142 4.602 4.740 0.007 0.000 0.191 490 N C 1.812 177.227 175.510 -0.159 0.000 1.031 490 N CA 1.128 54.188 53.050 0.017 0.000 0.852 490 N CB -0.293 38.307 38.487 0.188 0.000 1.018 490 N HN 0.155 nan 8.380 nan 0.000 0.423 491 I N 0.881 121.116 120.570 -0.560 0.000 2.127 491 I HA -0.273 3.901 4.170 0.007 0.000 0.241 491 I C 2.234 178.003 176.117 -0.580 0.000 1.075 491 I CA 1.296 61.995 61.300 -1.002 0.000 1.334 491 I CB -0.402 36.655 38.000 -1.573 0.000 1.040 491 I HN 0.091 nan 8.210 nan 0.000 0.405 492 A N -0.134 122.528 122.820 -0.263 0.000 1.978 492 A HA -0.218 4.106 4.320 0.007 0.000 0.220 492 A C 2.368 180.024 177.584 0.120 0.000 1.170 492 A CA 2.501 54.553 52.037 0.024 0.000 0.636 492 A CB -0.989 18.252 19.000 0.402 0.000 0.810 492 A HN 0.421 nan 8.150 nan 0.000 0.448 493 T N -0.358 114.243 114.554 0.078 0.000 2.809 493 T HA -0.056 4.298 4.350 0.007 0.000 0.260 493 T C 2.294 177.046 174.700 0.085 0.000 1.039 493 T CA 1.497 63.687 62.100 0.149 0.000 1.141 493 T CB -0.242 68.683 68.868 0.096 0.000 0.869 493 T HN 0.547 nan 8.240 nan 0.000 0.437 494 S N 1.817 117.507 115.700 -0.016 0.000 2.383 494 S HA -0.008 4.466 4.470 0.007 0.000 0.229 494 S C 2.037 176.559 174.600 -0.129 0.000 1.030 494 S CA 0.899 59.076 58.200 -0.039 0.000 1.002 494 S CB -0.538 62.661 63.200 -0.002 0.000 0.829 494 S HN 0.336 nan 8.310 nan 0.000 0.467 495 L N 0.836 121.866 121.223 -0.321 0.000 2.046 495 L HA -0.159 4.185 4.340 0.007 0.000 0.208 495 L C 2.635 179.339 176.870 -0.276 0.000 1.077 495 L CA 1.309 55.811 54.840 -0.563 0.000 0.747 495 L CB -0.713 40.519 42.059 -1.377 0.000 0.896 495 L HN 0.398 nan 8.230 nan 0.000 0.432 496 H N 0.022 119.111 119.070 0.032 0.000 2.387 496 H HA -0.152 4.408 4.556 0.007 0.000 0.299 496 H C 2.149 177.534 175.328 0.096 0.000 1.090 496 H CA 1.596 57.773 56.048 0.214 0.000 1.332 496 H CB 0.128 30.030 29.762 0.234 0.000 1.386 496 H HN 0.482 nan 8.280 nan 0.000 0.516 497 E N 0.531 120.821 120.200 0.151 0.000 2.001 497 E HA -0.116 4.238 4.350 0.007 0.000 0.193 497 E C 2.434 179.063 176.600 0.047 0.000 0.994 497 E CA 0.899 57.349 56.400 0.083 0.000 0.815 497 E CB -0.116 29.612 29.700 0.046 0.000 0.770 497 E HN 0.268 nan 8.360 nan 0.000 0.453 498 I N 1.089 121.658 120.570 -0.001 0.000 2.161 498 I HA -0.456 3.718 4.170 0.007 0.000 0.246 498 I C 2.465 178.587 176.117 0.008 0.000 1.048 498 I CA 1.203 62.490 61.300 -0.022 0.000 1.314 498 I CB -0.525 37.427 38.000 -0.080 0.000 1.014 498 I HN 0.328 nan 8.210 nan 0.000 0.418 499 C N -0.388 118.937 119.300 0.041 0.000 2.432 499 C HA -0.088 4.376 4.460 0.007 0.000 0.280 499 C C 3.117 178.165 174.990 0.097 0.000 1.353 499 C CA 1.027 60.100 59.018 0.092 0.000 1.766 499 C CB -0.942 26.908 27.740 0.183 0.000 1.924 499 C HN 0.504 nan 8.230 nan 0.000 0.509 500 S N -0.037 115.725 115.700 0.104 0.000 2.395 500 S HA -0.100 4.374 4.470 0.007 0.000 0.225 500 S C 2.059 176.691 174.600 0.054 0.000 1.027 500 S CA 0.825 59.077 58.200 0.087 0.000 0.965 500 S CB -0.187 63.070 63.200 0.094 0.000 0.812 500 S HN 0.573 nan 8.310 nan 0.000 0.482 501 K N 1.003 121.428 120.400 0.042 0.000 2.032 501 K HA -0.045 4.279 4.320 0.007 0.000 0.209 501 K C 1.954 178.567 176.600 0.021 0.000 1.048 501 K CA 1.149 57.450 56.287 0.024 0.000 0.927 501 K CB -0.363 32.145 32.500 0.014 0.000 0.712 501 K HN 0.338 nan 8.250 nan 0.000 0.441 502 I N 0.580 121.164 120.570 0.023 0.000 2.142 502 I HA -0.335 3.839 4.170 0.007 0.000 0.240 502 I C 2.640 178.772 176.117 0.025 0.000 1.078 502 I CA 1.293 62.605 61.300 0.020 0.000 1.343 502 I CB -0.151 37.861 38.000 0.021 0.000 1.046 502 I HN 0.227 nan 8.210 nan 0.000 0.405 503 M N 0.067 119.688 119.600 0.035 0.000 2.067 503 M HA -0.242 4.242 4.480 0.007 0.000 0.260 503 M C 2.506 178.821 176.300 0.026 0.000 1.069 503 M CA 2.256 57.576 55.300 0.033 0.000 1.117 503 M CB -0.343 32.283 32.600 0.043 0.000 1.334 503 M HN 0.360 nan 8.290 nan 0.000 0.407 504 A N -0.295 122.541 122.820 0.026 0.000 1.859 504 A HA -0.253 4.071 4.320 0.007 0.000 0.217 504 A C 1.868 179.461 177.584 0.015 0.000 1.198 504 A CA 1.989 54.038 52.037 0.020 0.000 0.629 504 A CB -1.059 17.953 19.000 0.021 0.000 0.830 504 A HN 0.596 nan 8.150 nan 0.000 0.446 505 E N -0.459 119.749 120.200 0.014 0.000 2.533 505 E HA -0.049 4.305 4.350 0.007 0.000 0.203 505 E C -0.602 176.004 176.600 0.009 0.000 1.101 505 E CA -0.029 56.377 56.400 0.009 0.000 0.894 505 E CB -0.318 29.386 29.700 0.007 0.000 0.843 505 E HN 0.563 nan 8.360 nan 0.000 0.552 506 L N 1.904 123.134 121.223 0.012 0.000 2.360 506 L HA 0.390 4.733 4.340 0.007 0.000 0.265 506 L C -0.217 176.659 176.870 0.010 0.000 1.066 506 L CA -0.057 54.790 54.840 0.010 0.000 0.929 506 L CB 0.628 42.694 42.059 0.012 0.000 1.306 506 L HN 0.002 nan 8.230 nan 0.000 0.434 507 E N 0.000 120.205 120.200 0.008 0.000 2.725 507 E HA 0.000 4.354 4.350 0.007 0.000 0.291 507 E CA 0.000 56.404 56.400 0.007 0.000 0.976 507 E CB 0.000 29.704 29.700 0.007 0.000 0.812 507 E HN 0.000 nan 8.360 nan 0.000 0.440