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_A DATA FIRST_RESID 368 DATA SEQUENCE KCFAVRSLGW VEMTEEELAP GRSSVAVNNC IRQLSYXXXX XXXXXXXXXX DATA SEQUENCE XXKDLLLQLE 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 0.000 176.561 176.600 -0.065 0.000 0.988 368 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 368 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 369 C N 2.157 121.252 119.300 -0.343 0.000 2.599 369 C HA 0.745 5.205 4.460 0.001 0.000 0.354 369 C C -1.855 172.919 174.990 -0.359 0.000 1.092 369 C CA -0.663 58.254 59.018 -0.168 0.000 1.280 369 C CB -0.105 27.562 27.740 -0.121 0.000 1.829 369 C HN 0.250 nan 8.230 nan 0.000 0.454 370 F N 4.392 124.276 119.950 -0.110 0.000 2.520 370 F HA 0.704 5.231 4.527 0.001 0.000 0.322 370 F C 0.691 176.452 175.800 -0.064 0.000 1.103 370 F CA -0.521 57.421 58.000 -0.097 0.000 0.926 370 F CB 1.588 40.502 39.000 -0.144 0.000 1.154 370 F HN 0.839 nan 8.300 nan 0.000 0.453 371 A N 2.767 125.662 122.820 0.125 0.000 2.409 371 A HA 0.715 5.036 4.320 0.001 0.000 0.267 371 A C -0.353 177.306 177.584 0.125 0.000 1.127 371 A CA -0.279 51.816 52.037 0.096 0.000 0.795 371 A CB 0.153 19.191 19.000 0.063 0.000 1.061 371 A HN 1.040 nan 8.150 nan 0.000 0.502 372 V N 0.345 120.337 119.914 0.129 0.000 3.206 372 V HA 0.854 4.974 4.120 0.001 0.000 0.305 372 V C -0.589 175.631 176.094 0.208 0.000 1.257 372 V CA -1.175 61.230 62.300 0.176 0.000 1.057 372 V CB 1.845 33.774 31.823 0.177 0.000 1.075 372 V HN 1.011 nan 8.190 nan 0.000 0.443 373 R N 0.969 121.624 120.500 0.259 0.000 2.476 373 R HA 0.629 4.970 4.340 0.001 0.000 0.305 373 R C -0.491 175.970 176.300 0.269 0.000 0.965 373 R CA -0.143 56.088 56.100 0.219 0.000 0.867 373 R CB 1.910 32.299 30.300 0.149 0.000 1.176 373 R HN 1.068 nan 8.270 nan 0.000 0.447 374 S N 4.373 120.215 115.700 0.236 0.000 2.488 374 S HA 0.146 4.616 4.470 0.001 0.000 0.278 374 S C 1.066 175.647 174.600 -0.033 0.000 1.259 374 S CA -0.416 57.823 58.200 0.066 0.000 1.061 374 S CB 0.361 63.621 63.200 0.101 0.000 0.910 374 S HN 0.658 nan 8.310 nan 0.000 0.491 375 L N 4.919 126.060 121.223 -0.136 0.000 2.585 375 L HA 0.370 4.710 4.340 0.001 0.000 0.226 375 L C 1.365 178.159 176.870 -0.126 0.000 1.113 375 L CA 0.234 55.017 54.840 -0.095 0.000 0.876 375 L CB -0.953 41.063 42.059 -0.071 0.000 1.072 375 L HN 0.929 nan 8.230 nan 0.000 0.468 376 G N -0.064 108.649 108.800 -0.145 0.000 2.409 376 G HA2 -0.125 3.836 3.960 0.001 0.000 0.421 376 G HA3 -0.125 3.836 3.960 0.001 0.000 0.421 376 G C -1.744 173.097 174.900 -0.097 0.000 1.259 376 G CA -0.288 44.734 45.100 -0.131 0.000 1.011 376 G HN 0.176 nan 8.290 nan 0.000 0.497 377 W N -1.663 119.495 121.300 -0.237 0.000 3.075 377 W HA 0.770 5.430 4.660 0.001 0.000 0.334 377 W C -1.104 175.271 176.519 -0.241 0.000 1.243 377 W CA -0.700 56.445 57.345 -0.333 0.000 1.170 377 W CB 1.198 30.310 29.460 -0.580 0.000 1.452 377 W HN 1.359 nan 8.180 nan 0.000 0.572 378 V N 1.216 121.173 119.914 0.072 0.000 2.588 378 V HA 0.346 4.466 4.120 0.001 0.000 0.304 378 V C -0.185 176.034 176.094 0.208 0.000 1.042 378 V CA -0.582 61.734 62.300 0.026 0.000 0.877 378 V CB 1.663 33.447 31.823 -0.065 0.000 0.996 378 V HN 0.717 nan 8.190 nan 0.000 0.425 379 E N 6.181 126.535 120.200 0.257 0.000 2.452 379 E HA 0.210 4.560 4.350 0.001 0.000 0.261 379 E C -0.638 176.004 176.600 0.070 0.000 0.987 379 E CA 0.055 56.574 56.400 0.198 0.000 0.926 379 E CB 0.555 30.368 29.700 0.188 0.000 0.934 379 E HN 0.733 nan 8.360 nan 0.000 0.452 380 M N 2.658 122.279 119.600 0.035 0.000 2.602 380 M HA 0.252 4.732 4.480 0.001 0.000 0.312 380 M C 0.002 176.307 176.300 0.009 0.000 1.181 380 M CA -0.992 54.315 55.300 0.012 0.000 0.910 380 M CB 1.855 34.455 32.600 -0.001 0.000 1.723 380 M HN 0.526 nan 8.290 nan 0.000 0.459 381 T N -2.356 112.201 114.554 0.005 0.000 2.909 381 T HA 0.215 4.565 4.350 0.001 0.000 0.286 381 T C 0.778 175.478 174.700 0.001 0.000 1.002 381 T CA -0.535 61.567 62.100 0.003 0.000 1.074 381 T CB 1.721 70.591 68.868 0.002 0.000 0.984 381 T HN 0.788 nan 8.240 nan 0.000 0.495 382 E N 1.059 121.260 120.200 0.001 0.000 2.160 382 E HA -0.199 4.151 4.350 0.001 0.000 0.195 382 E C 1.728 178.327 176.600 -0.001 0.000 0.991 382 E CA 1.501 57.902 56.400 0.001 0.000 0.810 382 E CB -0.321 29.380 29.700 0.002 0.000 0.742 382 E HN 0.706 nan 8.360 nan 0.000 0.466 383 E N 0.755 120.954 120.200 -0.002 0.000 2.085 383 E HA -0.232 4.118 4.350 0.001 0.000 0.194 383 E C 2.044 178.641 176.600 -0.005 0.000 0.994 383 E CA 1.452 57.850 56.400 -0.003 0.000 0.801 383 E CB -0.397 29.301 29.700 -0.003 0.000 0.743 383 E HN 0.531 nan 8.360 nan 0.000 0.453 384 E N 0.402 120.599 120.200 -0.005 0.000 2.209 384 E HA -0.104 4.247 4.350 0.001 0.000 0.196 384 E C 1.980 178.574 176.600 -0.010 0.000 0.993 384 E CA 0.473 56.869 56.400 -0.007 0.000 0.819 384 E CB -0.053 29.643 29.700 -0.007 0.000 0.745 384 E HN 0.193 nan 8.360 nan 0.000 0.477 385 L N 0.381 121.599 121.223 -0.008 0.000 2.552 385 L HA 0.099 4.440 4.340 0.001 0.000 0.227 385 L C 0.970 177.831 176.870 -0.015 0.000 1.146 385 L CA -0.490 54.343 54.840 -0.012 0.000 0.858 385 L CB -0.310 41.745 42.059 -0.006 0.000 0.969 385 L HN 0.035 nan 8.230 nan 0.000 0.451 386 A N 1.031 123.844 122.820 -0.012 0.000 2.561 386 A HA 0.196 4.517 4.320 0.001 0.000 0.234 386 A C -2.108 175.466 177.584 -0.017 0.000 1.055 386 A CA -0.869 51.160 52.037 -0.013 0.000 0.756 386 A CB -0.566 18.428 19.000 -0.009 0.000 0.986 386 A HN -0.016 nan 8.150 nan 0.000 0.505 387 P HA 0.201 nan 4.420 nan 0.000 0.264 387 P C 1.097 178.384 177.300 -0.020 0.000 1.183 387 P CA 1.713 64.799 63.100 -0.024 0.000 0.763 387 P CB 0.467 32.155 31.700 -0.021 0.000 0.807 388 G N 2.890 111.675 108.800 -0.024 0.000 2.186 388 G HA2 -0.357 3.603 3.960 0.001 0.000 0.266 388 G HA3 -0.357 3.603 3.960 0.001 0.000 0.266 388 G C 1.141 176.031 174.900 -0.015 0.000 0.982 388 G CA 0.271 45.359 45.100 -0.019 0.000 0.670 388 G HN 0.568 nan 8.290 nan 0.000 0.533 389 R N 0.004 120.494 120.500 -0.016 0.000 2.282 389 R HA 0.162 4.502 4.340 0.001 0.000 0.195 389 R C 2.824 179.114 176.300 -0.016 0.000 0.909 389 R CA 1.057 57.149 56.100 -0.013 0.000 1.039 389 R CB -0.008 30.285 30.300 -0.011 0.000 1.015 389 R HN 0.564 nan 8.270 nan 0.000 0.513 390 S N 0.022 115.710 115.700 -0.021 0.000 2.377 390 S HA -0.115 4.356 4.470 0.001 0.000 0.223 390 S C 2.087 176.672 174.600 -0.025 0.000 1.030 390 S CA 1.454 59.639 58.200 -0.025 0.000 0.970 390 S CB -0.088 63.091 63.200 -0.035 0.000 0.830 390 S HN 0.162 nan 8.310 nan 0.000 0.473 391 S N 1.041 116.725 115.700 -0.027 0.000 2.359 391 S HA -0.116 4.354 4.470 0.001 0.000 0.223 391 S C 1.891 176.486 174.600 -0.009 0.000 1.039 391 S CA 1.709 59.896 58.200 -0.020 0.000 1.042 391 S CB -0.955 62.234 63.200 -0.019 0.000 0.915 391 S HN 0.454 nan 8.310 nan 0.000 0.439 392 V N 2.416 122.325 119.914 -0.009 0.000 2.252 392 V HA -0.236 3.885 4.120 0.001 0.000 0.249 392 V C 2.909 178.999 176.094 -0.008 0.000 1.056 392 V CA 2.096 64.392 62.300 -0.006 0.000 1.022 392 V CB -1.581 30.238 31.823 -0.007 0.000 0.641 392 V HN 0.669 nan 8.190 nan 0.000 0.445 393 A N -0.335 122.479 122.820 -0.011 0.000 1.859 393 A HA -0.219 4.101 4.320 0.001 0.000 0.217 393 A C 2.396 179.972 177.584 -0.013 0.000 1.198 393 A CA 2.391 54.421 52.037 -0.012 0.000 0.629 393 A CB -1.037 17.956 19.000 -0.013 0.000 0.830 393 A HN 0.314 nan 8.150 nan 0.000 0.446 394 V N 1.125 121.031 119.914 -0.014 0.000 2.370 394 V HA -0.336 3.784 4.120 0.001 0.000 0.252 394 V C 2.461 178.549 176.094 -0.009 0.000 1.068 394 V CA 2.314 64.605 62.300 -0.015 0.000 1.061 394 V CB -0.979 30.838 31.823 -0.010 0.000 0.656 394 V HN 0.636 nan 8.190 nan 0.000 0.455 395 N N 0.174 118.872 118.700 -0.002 0.000 2.084 395 N HA -0.166 4.574 4.740 0.001 0.000 0.190 395 N C 1.691 177.200 175.510 -0.003 0.000 1.030 395 N CA 1.567 54.619 53.050 0.003 0.000 0.849 395 N CB -0.242 38.250 38.487 0.007 0.000 1.012 395 N HN 0.575 nan 8.380 nan 0.000 0.423 396 N N 0.977 119.672 118.700 -0.007 0.000 2.132 396 N HA -0.160 4.580 4.740 0.001 0.000 0.191 396 N C 1.979 177.479 175.510 -0.018 0.000 1.015 396 N CA 1.040 54.083 53.050 -0.011 0.000 0.864 396 N CB -0.574 37.905 38.487 -0.013 0.000 1.006 396 N HN 0.354 nan 8.380 nan 0.000 0.430 397 C N 0.986 120.272 119.300 -0.022 0.000 2.429 397 C HA -0.007 4.453 4.460 0.001 0.000 0.277 397 C C 2.867 177.837 174.990 -0.032 0.000 1.262 397 C CA 0.016 59.014 59.018 -0.034 0.000 1.733 397 C CB -1.062 26.653 27.740 -0.041 0.000 2.010 397 C HN 0.377 nan 8.230 nan 0.000 0.483 398 I N 0.236 120.795 120.570 -0.019 0.000 2.226 398 I HA -0.194 3.976 4.170 0.001 0.000 0.245 398 I C 2.833 178.951 176.117 0.000 0.000 1.100 398 I CA 1.352 62.649 61.300 -0.005 0.000 1.374 398 I CB -0.446 37.564 38.000 0.016 0.000 1.057 398 I HN 0.288 nan 8.210 nan 0.000 0.413 399 R N 0.479 120.978 120.500 -0.001 0.000 2.080 399 R HA -0.236 4.104 4.340 0.001 0.000 0.236 399 R C 2.350 178.651 176.300 0.001 0.000 1.137 399 R CA 1.813 57.914 56.100 0.001 0.000 0.943 399 R CB -0.195 30.103 30.300 -0.002 0.000 0.846 399 R HN 0.406 nan 8.270 nan 0.000 0.431 400 Q N -0.300 119.492 119.800 -0.014 0.000 2.135 400 Q HA -0.159 4.181 4.340 0.001 0.000 0.204 400 Q C 1.891 177.874 176.000 -0.029 0.000 0.981 400 Q CA 1.456 57.244 55.803 -0.026 0.000 0.856 400 Q CB 0.082 28.793 28.738 -0.045 0.000 0.902 400 Q HN 0.421 nan 8.270 nan 0.000 0.425 401 L N -1.300 119.904 121.223 -0.032 0.000 2.590 401 L HA 0.197 4.538 4.340 0.001 0.000 0.227 401 L C 0.671 177.539 176.870 -0.003 0.000 1.099 401 L CA -0.162 54.653 54.840 -0.042 0.000 0.872 401 L CB 0.767 42.779 42.059 -0.078 0.000 1.088 401 L HN -0.143 nan 8.230 nan 0.000 0.479 402 S N -0.670 115.045 115.700 0.026 0.000 2.552 402 S HA 0.402 4.872 4.470 0.001 0.000 0.314 402 S C -0.838 173.825 174.600 0.105 0.000 1.099 402 S CA -0.492 57.746 58.200 0.064 0.000 1.070 402 S CB 0.933 64.164 63.200 0.052 0.000 0.998 402 S HN 0.124 nan 8.310 nan 0.000 0.474 421 D N 4.253 124.705 120.400 0.087 0.000 2.365 421 D HA 0.428 5.068 4.640 0.001 0.000 0.237 421 D C -0.023 176.333 176.300 0.092 0.000 1.190 421 D CA 0.008 54.062 54.000 0.091 0.000 0.867 421 D CB 0.574 41.415 40.800 0.068 0.000 1.050 421 D HN 0.263 nan 8.370 nan 0.000 0.491 422 L N 0.370 121.661 121.223 0.113 0.000 2.322 422 L HA 0.571 4.911 4.340 0.001 0.000 0.252 422 L C -0.539 176.384 176.870 0.089 0.000 1.055 422 L CA -1.198 53.705 54.840 0.104 0.000 0.849 422 L CB 1.346 43.487 42.059 0.137 0.000 1.446 422 L HN -0.018 nan 8.230 nan 0.000 0.416 423 L N 1.989 123.251 121.223 0.065 0.000 2.282 423 L HA 0.521 4.861 4.340 0.001 0.000 0.288 423 L C -0.733 176.153 176.870 0.027 0.000 1.033 423 L CA -0.347 54.522 54.840 0.048 0.000 0.807 423 L CB 1.858 43.934 42.059 0.029 0.000 1.209 423 L HN 0.417 nan 8.230 nan 0.000 0.423 424 L N 4.499 125.732 121.223 0.016 0.000 2.264 424 L HA 0.368 4.708 4.340 0.001 0.000 0.287 424 L C -0.440 176.431 176.870 0.001 0.000 1.039 424 L CA -0.196 54.602 54.840 -0.068 0.000 0.829 424 L CB 0.763 42.687 42.059 -0.225 0.000 1.211 424 L HN 0.654 nan 8.230 nan 0.000 0.427 425 Q N 4.939 124.719 119.800 -0.033 0.000 2.222 425 Q HA 0.560 4.900 4.340 0.001 0.000 0.252 425 Q C -1.245 174.716 176.000 -0.065 0.000 0.926 425 Q CA -0.717 55.078 55.803 -0.013 0.000 0.899 425 Q CB 2.751 31.471 28.738 -0.030 0.000 1.250 425 Q HN 0.622 nan 8.270 nan 0.000 0.441 426 L N 2.084 123.288 121.223 -0.033 0.000 2.349 426 L HA 0.545 4.886 4.340 0.001 0.000 0.278 426 L C -0.629 176.202 176.870 -0.064 0.000 0.996 426 L CA -0.328 54.464 54.840 -0.081 0.000 0.825 426 L CB 1.559 43.568 42.059 -0.083 0.000 1.243 426 L HN 0.731 nan 8.230 nan 0.000 0.412 427 E N 3.649 123.802 120.200 -0.078 0.000 2.537 427 E HA 0.132 4.482 4.350 0.001 0.000 0.301 427 E C -1.427 175.134 176.600 -0.065 0.000 0.990 427 E CA -0.562 55.801 56.400 -0.061 0.000 0.828 427 E CB 1.388 31.056 29.700 -0.054 0.000 1.243 427 E HN 0.597 nan 8.360 nan 0.000 0.414 428 D N 3.574 123.942 120.400 -0.053 0.000 2.746 428 D HA -0.162 4.478 4.640 0.001 0.000 0.236 428 D C -0.385 175.881 176.300 -0.057 0.000 1.129 428 D CA 1.734 55.705 54.000 -0.049 0.000 0.691 428 D CB -1.001 39.772 40.800 -0.046 0.000 1.077 428 D HN 0.769 nan 8.370 nan 0.000 0.432 429 E N -2.018 118.145 120.200 -0.063 0.000 2.660 429 E HA -0.239 4.111 4.350 0.001 0.000 0.260 429 E C 0.113 176.659 176.600 -0.090 0.000 1.122 429 E CA 1.642 58.001 56.400 -0.070 0.000 0.755 429 E CB -1.407 28.266 29.700 -0.046 0.000 1.345 429 E HN 0.510 nan 8.360 nan 0.000 0.421 430 T N -0.646 113.844 114.554 -0.106 0.000 2.881 430 T HA 0.569 4.920 4.350 0.001 0.000 0.290 430 T C -0.777 173.823 174.700 -0.167 0.000 1.000 430 T CA -0.888 61.132 62.100 -0.133 0.000 0.978 430 T CB 0.902 69.702 68.868 -0.113 0.000 0.997 430 T HN 0.224 nan 8.240 nan 0.000 0.443 431 L N 5.616 126.703 121.223 -0.226 0.000 2.283 431 L HA 0.529 4.870 4.340 0.001 0.000 0.287 431 L C -0.114 176.615 176.870 -0.235 0.000 1.073 431 L CA -0.303 54.374 54.840 -0.271 0.000 0.822 431 L CB 0.071 41.889 42.059 -0.403 0.000 1.186 431 L HN 0.613 nan 8.230 nan 0.000 0.436 432 K N 6.030 126.329 120.400 -0.168 0.000 2.138 432 K HA 0.527 4.848 4.320 0.001 0.000 0.263 432 K C -1.123 175.435 176.600 -0.070 0.000 0.965 432 K CA -0.696 55.521 56.287 -0.117 0.000 0.868 432 K CB 1.982 34.435 32.500 -0.078 0.000 1.083 432 K HN 0.547 nan 8.250 nan 0.000 0.443 433 L N 2.905 124.129 121.223 0.001 0.000 2.287 433 L HA 0.449 4.790 4.340 0.001 0.000 0.287 433 L C -0.730 176.179 176.870 0.066 0.000 1.022 433 L CA -1.018 53.859 54.840 0.063 0.000 0.814 433 L CB 1.496 43.658 42.059 0.171 0.000 1.217 433 L HN 0.274 nan 8.230 nan 0.000 0.420 434 V N 2.050 121.993 119.914 0.050 0.000 2.735 434 V HA 0.282 4.403 4.120 0.001 0.000 0.310 434 V C -0.295 175.828 176.094 0.048 0.000 1.061 434 V CA -0.725 61.599 62.300 0.040 0.000 0.913 434 V CB 2.482 34.316 31.823 0.018 0.000 1.005 434 V HN 0.711 nan 8.190 nan 0.000 0.428 435 E N 7.856 128.083 120.200 0.045 0.000 2.152 435 E HA 0.329 4.679 4.350 0.001 0.000 0.285 435 E C -1.875 174.744 176.600 0.033 0.000 1.043 435 E CA -1.836 54.591 56.400 0.045 0.000 0.839 435 E CB 1.522 31.248 29.700 0.044 0.000 1.069 435 E HN 0.267 nan 8.360 nan 0.000 0.399 436 P HA -0.260 nan 4.420 nan 0.000 0.214 436 P C 0.775 178.085 177.300 0.017 0.000 1.172 436 P CA 1.622 64.737 63.100 0.024 0.000 0.925 436 P CB 0.254 31.972 31.700 0.029 0.000 0.793 437 Q N -0.146 119.665 119.800 0.019 0.000 2.016 437 Q HA -0.108 4.232 4.340 0.001 0.000 0.200 437 Q C 2.471 178.479 176.000 0.013 0.000 0.978 437 Q CA 2.426 58.237 55.803 0.014 0.000 0.833 437 Q CB -0.878 27.869 28.738 0.015 0.000 0.895 437 Q HN 0.359 nan 8.270 nan 0.000 0.427 438 S N -0.640 115.070 115.700 0.016 0.000 2.453 438 S HA -0.094 4.376 4.470 0.001 0.000 0.231 438 S C 0.563 175.170 174.600 0.012 0.000 1.005 438 S CA 0.563 58.772 58.200 0.014 0.000 0.949 438 S CB 0.161 63.371 63.200 0.017 0.000 0.774 438 S HN 0.253 nan 8.310 nan 0.000 0.510 439 Q N -0.709 119.099 119.800 0.012 0.000 2.465 439 Q HA -0.145 4.196 4.340 0.001 0.000 0.248 439 Q C 0.199 176.206 176.000 0.011 0.000 0.819 439 Q CA 0.954 56.762 55.803 0.009 0.000 1.219 439 Q CB -2.528 26.212 28.738 0.003 0.000 1.472 439 Q HN 0.872 nan 8.270 nan 0.000 0.630 440 A N 0.916 123.747 122.820 0.017 0.000 2.409 440 A HA 0.420 4.740 4.320 0.001 0.000 0.267 440 A C 0.350 177.950 177.584 0.026 0.000 1.127 440 A CA -0.346 51.703 52.037 0.021 0.000 0.795 440 A CB 0.213 19.228 19.000 0.025 0.000 1.061 440 A HN 0.248 nan 8.150 nan 0.000 0.502 441 L N 3.796 125.032 121.223 0.023 0.000 2.562 441 L HA 0.109 4.449 4.340 0.001 0.000 0.271 441 L C 0.764 177.663 176.870 0.049 0.000 1.167 441 L CA 0.485 55.341 54.840 0.027 0.000 0.917 441 L CB -0.167 41.901 42.059 0.014 0.000 1.187 441 L HN 0.766 nan 8.230 nan 0.000 0.482 442 L N 3.914 125.180 121.223 0.072 0.000 2.221 442 L HA 0.169 4.509 4.340 0.001 0.000 0.202 442 L C 0.129 177.097 176.870 0.164 0.000 1.074 442 L CA 0.141 55.042 54.840 0.101 0.000 0.795 442 L CB -0.211 41.913 42.059 0.108 0.000 0.960 442 L HN 0.690 nan 8.230 nan 0.000 0.458 443 H N -0.716 118.368 119.070 0.024 0.000 3.012 443 H HA 0.689 5.245 4.556 0.001 0.000 0.367 443 H C -1.721 173.604 175.328 -0.004 0.000 1.211 443 H CA -0.874 55.183 56.048 0.016 0.000 1.139 443 H CB 1.954 31.733 29.762 0.029 0.000 1.838 443 H HN -0.021 nan 8.280 nan 0.000 0.550 444 A N 3.353 125.869 122.820 -0.506 0.000 2.414 444 A HA 0.497 4.818 4.320 0.001 0.000 0.286 444 A C -1.398 175.883 177.584 -0.506 0.000 1.073 444 A CA -0.632 51.169 52.037 -0.393 0.000 0.727 444 A CB 1.348 20.242 19.000 -0.177 0.000 1.215 444 A HN 0.544 nan 8.150 nan 0.000 0.430 445 Q N 3.125 122.663 119.800 -0.436 0.000 2.357 445 Q HA 0.534 4.874 4.340 0.001 0.000 0.266 445 Q C -2.825 173.053 176.000 -0.204 0.000 1.021 445 Q CA -1.979 53.642 55.803 -0.305 0.000 0.784 445 Q CB 1.661 30.229 28.738 -0.285 0.000 1.243 445 Q HN 0.414 nan 8.270 nan 0.000 0.465 446 P HA -0.035 nan 4.420 nan 0.000 0.258 446 P C 0.303 177.556 177.300 -0.078 0.000 1.187 446 P CA 0.540 63.587 63.100 -0.088 0.000 0.767 446 P CB 0.412 32.083 31.700 -0.049 0.000 0.770 447 I N 3.974 124.488 120.570 -0.094 0.000 2.248 447 I HA -0.293 3.877 4.170 0.001 0.000 0.248 447 I C 1.959 178.080 176.117 0.006 0.000 1.107 447 I CA 1.642 62.894 61.300 -0.080 0.000 1.373 447 I CB -0.443 37.489 38.000 -0.114 0.000 1.055 447 I HN 0.415 nan 8.210 nan 0.000 0.418 448 I N -1.358 119.218 120.570 0.010 0.000 2.830 448 I HA -0.120 4.050 4.170 0.001 0.000 0.263 448 I C 2.156 178.303 176.117 0.051 0.000 1.230 448 I CA 1.402 62.725 61.300 0.039 0.000 1.480 448 I CB -0.402 37.612 38.000 0.025 0.000 1.095 448 I HN 0.140 nan 8.210 nan 0.000 0.455 449 S N 0.442 116.169 115.700 0.044 0.000 2.556 449 S HA 0.378 4.849 4.470 0.001 0.000 0.216 449 S C 0.709 175.368 174.600 0.098 0.000 0.970 449 S CA -0.533 57.703 58.200 0.059 0.000 0.912 449 S CB -0.855 62.372 63.200 0.044 0.000 0.790 449 S HN 0.372 nan 8.310 nan 0.000 0.504 450 I N 3.054 123.698 120.570 0.124 0.000 2.587 450 I HA 0.121 4.291 4.170 0.001 0.000 0.284 450 I C 1.616 177.851 176.117 0.197 0.000 1.134 450 I CA -0.533 60.894 61.300 0.212 0.000 1.410 450 I CB 0.579 38.727 38.000 0.247 0.000 1.392 450 I HN 0.138 nan 8.210 nan 0.000 0.545 451 R N 5.300 125.904 120.500 0.174 0.000 2.093 451 R HA 0.110 4.450 4.340 0.001 0.000 0.224 451 R C 0.142 176.466 176.300 0.040 0.000 1.101 451 R CA 0.849 57.004 56.100 0.092 0.000 0.979 451 R CB -0.217 30.125 30.300 0.069 0.000 0.877 451 R HN 0.653 nan 8.270 nan 0.000 0.441 452 V N -3.837 116.127 119.914 0.083 0.000 3.278 452 V HA 0.599 4.720 4.120 0.001 0.000 0.288 452 V C -1.894 174.286 176.094 0.144 0.000 1.514 452 V CA -1.560 60.706 62.300 -0.056 0.000 1.051 452 V CB 1.825 33.581 31.823 -0.113 0.000 1.163 452 V HN 0.319 nan 8.190 nan 0.000 0.458 453 W N 0.471 121.805 121.300 0.056 0.000 3.017 453 W HA 1.062 5.723 4.660 0.001 0.000 0.341 453 W C -0.172 176.374 176.519 0.044 0.000 1.180 453 W CA -0.803 56.574 57.345 0.053 0.000 1.097 453 W CB 1.189 30.749 29.460 0.165 0.000 1.468 453 W HN 1.421 nan 8.180 nan 0.000 0.584 454 G N -0.132 108.876 108.800 0.346 0.000 2.632 454 G HA2 0.600 4.560 3.960 0.001 0.000 0.292 454 G HA3 0.600 4.560 3.960 0.001 0.000 0.292 454 G C -1.950 173.129 174.900 0.298 0.000 1.465 454 G CA -0.459 44.784 45.100 0.239 0.000 0.824 454 G HN 1.446 nan 8.290 nan 0.000 0.509 455 V N -0.344 119.728 119.914 0.264 0.000 2.540 455 V HA 0.909 5.029 4.120 0.001 0.000 0.302 455 V C 1.044 177.226 176.094 0.146 0.000 1.035 455 V CA -0.094 62.350 62.300 0.240 0.000 0.873 455 V CB 0.914 32.877 31.823 0.233 0.000 0.992 455 V HN 1.689 nan 8.190 nan 0.000 0.428 459 S N -0.887 114.817 115.700 0.007 0.000 2.502 459 S HA 0.595 5.065 4.470 0.001 0.000 0.304 459 S C 0.685 175.282 174.600 -0.004 0.000 1.097 459 S CA 0.083 58.286 58.200 0.005 0.000 1.045 459 S CB 1.538 64.739 63.200 0.001 0.000 1.019 459 S HN 1.316 nan 8.310 nan 0.000 0.481 460 G N 2.248 111.049 108.800 0.002 0.000 2.295 460 G HA2 -0.253 3.708 3.960 0.001 0.000 0.287 460 G HA3 -0.253 3.708 3.960 0.001 0.000 0.287 460 G C 0.200 175.098 174.900 -0.004 0.000 1.055 460 G CA 0.323 45.420 45.100 -0.005 0.000 0.922 460 G HN 0.844 nan 8.290 nan 0.000 0.503 461 R N -1.098 119.413 120.500 0.018 0.000 2.559 461 R HA 0.174 4.514 4.340 0.001 0.000 0.448 461 R C 1.193 177.529 176.300 0.060 0.000 0.953 461 R CA 0.072 56.193 56.100 0.034 0.000 1.086 461 R CB 0.315 30.630 30.300 0.025 0.000 1.491 461 R HN 0.425 nan 8.270 nan 0.000 0.597 462 E N 0.514 120.749 120.200 0.059 0.000 2.427 462 E HA -0.030 4.320 4.350 0.001 0.000 0.196 462 E C 1.156 177.811 176.600 0.092 0.000 1.028 462 E CA 0.701 57.144 56.400 0.072 0.000 0.864 462 E CB 0.393 30.127 29.700 0.057 0.000 0.813 462 E HN 0.159 nan 8.360 nan 0.000 0.514 463 R N 0.326 120.882 120.500 0.093 0.000 2.362 463 R HA 0.097 4.438 4.340 0.001 0.000 0.227 463 R C -0.582 175.809 176.300 0.152 0.000 0.905 463 R CA -0.112 56.056 56.100 0.112 0.000 1.067 463 R CB 0.547 30.905 30.300 0.095 0.000 1.078 463 R HN 0.004 nan 8.270 nan 0.000 0.516 464 D N 0.502 120.996 120.400 0.157 0.000 2.274 464 D HA 0.112 4.752 4.640 0.001 0.000 0.239 464 D C -1.177 175.285 176.300 0.270 0.000 1.104 464 D CA -0.060 54.052 54.000 0.188 0.000 0.840 464 D CB 0.989 41.862 40.800 0.122 0.000 1.100 464 D HN -0.095 nan 8.370 nan 0.000 0.477 465 F N 2.087 122.139 119.950 0.171 0.000 2.482 465 F HA 0.649 5.177 4.527 0.001 0.000 0.331 465 F C -0.991 174.996 175.800 0.311 0.000 1.115 465 F CA -0.978 57.141 58.000 0.198 0.000 0.955 465 F CB 1.281 40.356 39.000 0.126 0.000 1.136 465 F HN 0.327 nan 8.300 nan 0.000 0.452 466 A N 5.394 127.839 122.820 -0.624 0.000 2.454 466 A HA 0.795 5.115 4.320 0.001 0.000 0.302 466 A C -2.048 175.181 177.584 -0.591 0.000 1.079 466 A CA -0.534 51.209 52.037 -0.491 0.000 0.731 466 A CB 1.179 20.077 19.000 -0.170 0.000 1.299 466 A HN 1.032 nan 8.150 nan 0.000 0.413 467 Y N -1.237 118.909 120.300 -0.258 0.000 2.615 467 Y HA 0.771 5.321 4.550 0.001 0.000 0.341 467 Y C -1.393 174.590 175.900 0.138 0.000 1.089 467 Y CA -1.490 56.611 58.100 0.002 0.000 1.049 467 Y CB 1.215 39.736 38.460 0.103 0.000 1.296 467 Y HN 0.455 nan 8.280 nan 0.000 0.470 468 V N 2.199 122.257 119.914 0.240 0.000 2.487 468 V HA 0.934 5.055 4.120 0.001 0.000 0.298 468 V C -0.402 175.854 176.094 0.269 0.000 1.028 468 V CA -0.189 62.189 62.300 0.130 0.000 0.860 468 V CB 0.707 32.577 31.823 0.080 0.000 0.991 468 V HN 1.175 nan 8.190 nan 0.000 0.427 469 A N 4.448 127.401 122.820 0.222 0.000 2.572 469 A HA 0.827 5.147 4.320 0.001 0.000 0.295 469 A C -0.695 176.960 177.584 0.117 0.000 1.072 469 A CA -0.897 51.276 52.037 0.227 0.000 0.691 469 A CB 1.681 20.898 19.000 0.362 0.000 1.291 469 A HN 0.780 nan 8.150 nan 0.000 0.404 470 R N 1.305 121.855 120.500 0.083 0.000 2.340 470 R HA 0.207 4.547 4.340 0.001 0.000 0.300 470 R C -0.678 175.644 176.300 0.036 0.000 1.069 470 R CA -0.406 55.714 56.100 0.033 0.000 0.984 470 R CB 0.573 30.890 30.300 0.029 0.000 1.003 470 R HN 0.819 nan 8.270 nan 0.000 0.459 471 D N 3.833 124.225 120.400 -0.013 0.000 2.425 471 D HA -0.063 4.578 4.640 0.001 0.000 0.247 471 D C 0.808 177.111 176.300 0.005 0.000 1.147 471 D CA 0.256 54.244 54.000 -0.019 0.000 0.879 471 D CB 1.166 41.902 40.800 -0.106 0.000 1.179 471 D HN 0.659 nan 8.370 nan 0.000 0.456 472 K N 3.834 124.254 120.400 0.033 0.000 1.978 472 K HA -0.228 4.092 4.320 0.001 0.000 0.214 472 K C 1.619 178.228 176.600 0.014 0.000 1.049 472 K CA 0.851 57.156 56.287 0.031 0.000 0.939 472 K CB -0.254 32.276 32.500 0.050 0.000 0.721 472 K HN 0.371 nan 8.250 nan 0.000 0.441 473 L N 1.336 122.564 121.223 0.009 0.000 1.913 473 L HA -0.141 4.200 4.340 0.001 0.000 0.217 473 L C 2.765 179.632 176.870 -0.005 0.000 1.086 473 L CA 2.370 57.212 54.840 0.003 0.000 0.772 473 L CB -1.078 40.982 42.059 0.002 0.000 0.887 473 L HN 0.371 nan 8.230 nan 0.000 0.432 474 T N -1.385 113.159 114.554 -0.017 0.000 3.077 474 T HA -0.152 4.199 4.350 0.001 0.000 0.269 474 T C 0.956 175.643 174.700 -0.022 0.000 1.146 474 T CA 0.698 62.786 62.100 -0.020 0.000 1.091 474 T CB -0.143 68.706 68.868 -0.031 0.000 0.892 474 T HN 0.395 nan 8.240 nan 0.000 0.533 475 Q N -0.905 118.881 119.800 -0.023 0.000 2.305 475 Q HA -0.196 4.145 4.340 0.001 0.000 0.203 475 Q C 0.221 176.207 176.000 -0.025 0.000 0.663 475 Q CA 1.321 57.114 55.803 -0.016 0.000 1.389 475 Q CB -2.164 26.570 28.738 -0.006 0.000 1.566 475 Q HN 0.808 nan 8.270 nan 0.000 0.755 476 M N -0.875 118.696 119.600 -0.049 0.000 2.274 476 M HA 0.452 4.933 4.480 0.001 0.000 0.344 476 M C -0.108 176.149 176.300 -0.072 0.000 1.161 476 M CA -0.477 54.792 55.300 -0.051 0.000 1.126 476 M CB 0.836 33.409 32.600 -0.044 0.000 1.522 476 M HN 0.096 nan 8.290 nan 0.000 0.461 477 L N 4.184 125.381 121.223 -0.044 0.000 2.433 477 L HA 0.248 4.588 4.340 0.001 0.000 0.275 477 L C -0.207 176.613 176.870 -0.083 0.000 1.128 477 L CA 0.299 55.114 54.840 -0.042 0.000 0.875 477 L CB 0.152 42.204 42.059 -0.013 0.000 1.171 477 L HN 0.802 nan 8.230 nan 0.000 0.463 478 K N 2.827 123.134 120.400 -0.153 0.000 2.270 478 K HA 0.362 4.683 4.320 0.001 0.000 0.255 478 K C -1.002 175.448 176.600 -0.249 0.000 0.936 478 K CA -0.591 55.524 56.287 -0.287 0.000 0.809 478 K CB 2.338 34.403 32.500 -0.724 0.000 1.131 478 K HN 0.506 nan 8.250 nan 0.000 0.427 479 C N 4.417 123.597 119.300 -0.199 0.000 2.239 479 C HA 0.412 4.873 4.460 0.001 0.000 0.323 479 C C -0.518 174.299 174.990 -0.287 0.000 1.205 479 C CA -0.631 58.269 59.018 -0.198 0.000 1.584 479 C CB -1.444 26.241 27.740 -0.091 0.000 2.201 479 C HN 0.786 nan 8.230 nan 0.000 0.475 480 H N 2.881 121.751 119.070 -0.334 0.000 2.525 480 H HA 0.596 5.153 4.556 0.001 0.000 0.339 480 H C -0.035 175.058 175.328 -0.391 0.000 1.109 480 H CA -0.085 55.754 56.048 -0.349 0.000 1.352 480 H CB 1.118 30.619 29.762 -0.435 0.000 1.461 480 H HN 0.507 nan 8.280 nan 0.000 0.533 481 V N 3.966 123.642 119.914 -0.396 0.000 2.656 481 V HA 0.424 4.545 4.120 0.001 0.000 0.307 481 V C -0.917 174.896 176.094 -0.469 0.000 1.051 481 V CA -0.791 61.340 62.300 -0.282 0.000 0.893 481 V CB 1.103 32.842 31.823 -0.139 0.000 0.999 481 V HN 0.545 nan 8.190 nan 0.000 0.426 482 F N 2.107 122.131 119.950 0.122 0.000 2.578 482 F HA 0.639 5.167 4.527 0.001 0.000 0.311 482 F C 0.011 175.911 175.800 0.167 0.000 1.094 482 F CA -0.763 57.342 58.000 0.175 0.000 0.923 482 F CB 1.990 41.149 39.000 0.266 0.000 1.230 482 F HN 0.316 nan 8.300 nan 0.000 0.450 483 R N 2.307 122.987 120.500 0.301 0.000 2.255 483 R HA 0.723 5.063 4.340 0.001 0.000 0.326 483 R C -1.533 174.897 176.300 0.217 0.000 0.986 483 R CA -0.322 55.910 56.100 0.220 0.000 0.847 483 R CB 0.647 31.039 30.300 0.152 0.000 1.111 483 R HN 0.887 nan 8.270 nan 0.000 0.452 484 C N 2.882 122.296 119.300 0.189 0.000 2.391 484 C HA 0.318 4.778 4.460 0.001 0.000 0.339 484 C C 1.710 176.776 174.990 0.126 0.000 1.205 484 C CA -0.885 58.227 59.018 0.156 0.000 1.937 484 C CB 1.409 29.227 27.740 0.129 0.000 2.341 484 C HN 0.962 nan 8.230 nan 0.000 0.516 485 E N 1.577 121.845 120.200 0.114 0.000 2.023 485 E HA -0.054 4.296 4.350 0.001 0.000 0.196 485 E C 1.179 177.828 176.600 0.083 0.000 1.003 485 E CA 1.638 58.090 56.400 0.087 0.000 0.809 485 E CB -0.015 29.727 29.700 0.071 0.000 0.755 485 E HN 0.900 nan 8.360 nan 0.000 0.449 486 A N 0.890 123.769 122.820 0.098 0.000 2.280 486 A HA 0.357 4.677 4.320 0.001 0.000 0.268 486 A C -2.284 175.362 177.584 0.103 0.000 1.111 486 A CA -1.049 51.044 52.037 0.094 0.000 0.814 486 A CB -0.208 18.851 19.000 0.099 0.000 1.093 486 A HN 0.216 nan 8.150 nan 0.000 0.498 487 P HA 0.237 nan 4.420 nan 0.000 0.275 487 P C 0.189 177.538 177.300 0.082 0.000 1.228 487 P CA 0.311 63.461 63.100 0.083 0.000 0.786 487 P CB 1.137 32.879 31.700 0.070 0.000 0.927 488 A N 2.753 125.624 122.820 0.085 0.000 2.239 488 A HA -0.092 4.229 4.320 0.001 0.000 0.209 488 A C 1.864 179.471 177.584 0.038 0.000 1.171 488 A CA 1.089 53.165 52.037 0.066 0.000 0.768 488 A CB -0.840 18.269 19.000 0.181 0.000 0.790 488 A HN 0.495 nan 8.150 nan 0.000 0.478 489 K N -0.248 120.191 120.400 0.065 0.000 2.365 489 K HA 0.010 4.330 4.320 0.001 0.000 0.197 489 K C 1.159 177.782 176.600 0.040 0.000 1.042 489 K CA 0.597 56.932 56.287 0.079 0.000 0.987 489 K CB 0.037 32.594 32.500 0.096 0.000 0.779 489 K HN 0.361 nan 8.250 nan 0.000 0.484 490 N N 0.847 119.568 118.700 0.036 0.000 2.309 490 N HA -0.087 4.653 4.740 0.001 0.000 0.182 490 N C 1.448 176.923 175.510 -0.058 0.000 1.018 490 N CA 1.003 54.104 53.050 0.085 0.000 0.876 490 N CB 0.010 38.655 38.487 0.263 0.000 0.972 490 N HN 0.184 nan 8.380 nan 0.000 0.434 491 I N 0.382 120.713 120.570 -0.399 0.000 2.235 491 I HA -0.128 4.042 4.170 0.001 0.000 0.241 491 I C 2.256 178.001 176.117 -0.620 0.000 1.085 491 I CA 0.739 61.482 61.300 -0.928 0.000 1.378 491 I CB -0.381 36.696 38.000 -1.538 0.000 1.076 491 I HN 0.046 nan 8.210 nan 0.000 0.415 492 A N 0.799 123.415 122.820 -0.340 0.000 1.892 492 A HA -0.245 4.076 4.320 0.001 0.000 0.218 492 A C 2.381 179.999 177.584 0.056 0.000 1.188 492 A CA 2.725 54.726 52.037 -0.059 0.000 0.631 492 A CB -1.256 17.942 19.000 0.331 0.000 0.822 492 A HN 0.413 nan 8.150 nan 0.000 0.447 493 T N 0.430 115.036 114.554 0.087 0.000 2.684 493 T HA -0.141 4.210 4.350 0.001 0.000 0.267 493 T C 2.215 176.959 174.700 0.074 0.000 1.036 493 T CA 1.860 64.047 62.100 0.146 0.000 1.148 493 T CB -0.441 68.487 68.868 0.100 0.000 0.863 493 T HN 0.561 nan 8.240 nan 0.000 0.436 494 S N 1.621 117.297 115.700 -0.040 0.000 2.399 494 S HA 0.053 4.524 4.470 0.001 0.000 0.231 494 S C 2.043 176.552 174.600 -0.151 0.000 1.022 494 S CA 0.746 58.910 58.200 -0.058 0.000 0.983 494 S CB -0.497 62.690 63.200 -0.022 0.000 0.803 494 S HN 0.350 nan 8.310 nan 0.000 0.480 495 L N 0.742 121.752 121.223 -0.355 0.000 2.131 495 L HA -0.117 4.223 4.340 0.001 0.000 0.210 495 L C 2.607 179.315 176.870 -0.270 0.000 1.092 495 L CA 1.055 55.551 54.840 -0.574 0.000 0.759 495 L CB -0.583 40.634 42.059 -1.405 0.000 0.903 495 L HN 0.375 nan 8.230 nan 0.000 0.435 496 H N 0.039 119.130 119.070 0.035 0.000 2.326 496 H HA -0.122 4.435 4.556 0.001 0.000 0.301 496 H C 2.124 177.501 175.328 0.082 0.000 1.081 496 H CA 1.409 57.567 56.048 0.184 0.000 1.334 496 H CB 0.127 30.011 29.762 0.203 0.000 1.385 496 H HN 0.411 nan 8.280 nan 0.000 0.504 497 E N 0.462 120.756 120.200 0.157 0.000 2.021 497 E HA -0.168 4.183 4.350 0.001 0.000 0.200 497 E C 2.406 179.036 176.600 0.050 0.000 1.015 497 E CA 1.372 57.820 56.400 0.081 0.000 0.824 497 E CB -0.159 29.565 29.700 0.041 0.000 0.762 497 E HN 0.296 nan 8.360 nan 0.000 0.454 498 I N 0.736 121.308 120.570 0.003 0.000 2.145 498 I HA -0.407 3.763 4.170 0.001 0.000 0.244 498 I C 2.560 178.685 176.117 0.013 0.000 1.075 498 I CA 0.983 62.272 61.300 -0.019 0.000 1.332 498 I CB -0.325 37.630 38.000 -0.076 0.000 1.033 498 I HN 0.320 nan 8.210 nan 0.000 0.410 499 C N -0.222 119.107 119.300 0.047 0.000 2.413 499 C HA -0.180 4.281 4.460 0.001 0.000 0.277 499 C C 3.201 178.250 174.990 0.098 0.000 1.228 499 C CA 1.461 60.539 59.018 0.100 0.000 1.731 499 C CB -1.017 26.840 27.740 0.195 0.000 2.042 499 C HN 0.511 nan 8.230 nan 0.000 0.468 500 S N 0.108 115.879 115.700 0.118 0.000 2.368 500 S HA -0.258 4.212 4.470 0.001 0.000 0.226 500 S C 1.882 176.515 174.600 0.055 0.000 1.044 500 S CA 1.563 59.817 58.200 0.089 0.000 1.062 500 S CB -0.436 62.817 63.200 0.088 0.000 0.931 500 S HN 0.622 nan 8.310 nan 0.000 0.440 501 K N 0.457 120.883 120.400 0.043 0.000 2.520 501 K HA -0.010 4.310 4.320 0.001 0.000 0.197 501 K C 1.512 178.124 176.600 0.021 0.000 1.043 501 K CA 0.745 57.048 56.287 0.026 0.000 0.944 501 K CB -0.139 32.370 32.500 0.016 0.000 0.770 501 K HN 0.409 nan 8.250 nan 0.000 0.480 502 I N -0.368 120.219 120.570 0.028 0.000 2.947 502 I HA -0.155 4.015 4.170 0.001 0.000 0.263 502 I C 2.189 178.322 176.117 0.026 0.000 1.130 502 I CA 0.144 61.458 61.300 0.023 0.000 1.448 502 I CB -0.103 37.911 38.000 0.023 0.000 1.222 502 I HN 0.058 nan 8.210 nan 0.000 0.453 503 M N 1.043 120.665 119.600 0.036 0.000 2.082 503 M HA -0.227 4.253 4.480 0.001 0.000 0.258 503 M C 2.665 178.980 176.300 0.026 0.000 1.071 503 M CA 2.246 57.566 55.300 0.033 0.000 1.103 503 M CB -0.897 31.729 32.600 0.043 0.000 1.307 503 M HN 0.322 nan 8.290 nan 0.000 0.409 504 A N 0.497 123.333 122.820 0.027 0.000 1.859 504 A HA -0.258 4.062 4.320 0.001 0.000 0.218 504 A C 2.003 179.597 177.584 0.015 0.000 1.209 504 A CA 2.263 54.312 52.037 0.020 0.000 0.639 504 A CB -1.186 17.827 19.000 0.021 0.000 0.835 504 A HN 0.628 nan 8.150 nan 0.000 0.450 505 E N -0.427 119.782 120.200 0.014 0.000 2.455 505 E HA -0.083 4.268 4.350 0.001 0.000 0.202 505 E C 0.489 177.095 176.600 0.009 0.000 1.045 505 E CA 0.156 56.562 56.400 0.010 0.000 0.872 505 E CB -0.208 29.497 29.700 0.008 0.000 0.792 505 E HN 0.596 nan 8.360 nan 0.000 0.542 506 L N 2.207 123.437 121.223 0.011 0.000 2.888 506 L HA 0.122 4.463 4.340 0.001 0.000 0.237 506 L C -0.116 176.760 176.870 0.009 0.000 1.288 506 L CA -0.122 54.724 54.840 0.010 0.000 1.110 506 L CB -0.124 41.943 42.059 0.013 0.000 1.441 506 L HN 0.017 nan 8.230 nan 0.000 0.474 507 E N 0.000 120.205 120.200 0.008 0.000 2.725 507 E HA 0.000 4.350 4.350 0.001 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