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 1x9z_1_A DATA FIRST_RESID 433 DATA SEQUENCE QSFGRVLTIV HSDCALLERD GNISLLSLPV AERWLRQAQL TPGEAPVCAQ DATA SEQUENCE PLLIPLRLKV SAEEKSALEK AQSALAELGI DFQSDAQHVT IRAVPLPLRQ DATA SEQUENCE QNLQILIPEL IGYLAKQSVF EPGNIAQWIA RNLXSEHAQW SXAQAITLLA DATA SEQUENCE DVERLCPQLV KTPPGGLLQS VDLHPAIKAL KD 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 433 Q HA 0.000 nan 4.340 nan 0.000 0.214 433 Q C 0.000 175.893 176.000 -0.178 0.000 1.003 433 Q CA 0.000 55.720 55.803 -0.138 0.000 1.022 433 Q CB 0.000 28.641 28.738 -0.161 0.000 1.108 434 S N -1.189 114.389 115.700 -0.203 0.000 2.556 434 S HA 0.572 5.043 4.470 0.000 0.000 0.271 434 S C -0.938 173.525 174.600 -0.229 0.000 1.135 434 S CA -0.473 57.606 58.200 -0.201 0.000 0.858 434 S CB 0.743 63.901 63.200 -0.069 0.000 1.114 434 S HN 0.520 nan 8.310 nan 0.000 0.468 435 F N 2.723 122.645 119.950 -0.046 0.000 2.558 435 F HA 0.389 4.916 4.527 0.000 0.000 0.298 435 F C 1.851 177.624 175.800 -0.045 0.000 1.119 435 F CA 1.276 59.243 58.000 -0.054 0.000 1.451 435 F CB -0.156 38.805 39.000 -0.065 0.000 1.091 435 F HN 1.030 nan 8.300 nan 0.000 0.563 436 G N 0.019 108.889 108.800 0.116 0.000 2.342 436 G HA2 -0.115 3.845 3.960 0.000 0.000 0.220 436 G HA3 -0.115 3.845 3.960 0.000 0.000 0.220 436 G C -0.951 173.981 174.900 0.053 0.000 1.243 436 G CA -0.929 44.208 45.100 0.062 0.000 1.083 436 G HN 0.208 nan 8.290 nan 0.000 0.500 437 R N -0.285 120.233 120.500 0.030 0.000 2.346 437 R HA 0.599 4.939 4.340 0.000 0.000 0.311 437 R C -0.022 176.284 176.300 0.011 0.000 0.983 437 R CA -0.601 55.511 56.100 0.020 0.000 0.880 437 R CB 1.299 31.606 30.300 0.011 0.000 1.100 437 R HN 0.511 nan 8.270 nan 0.000 0.453 438 V N 7.199 127.118 119.914 0.009 0.000 2.479 438 V HA 0.007 4.128 4.120 0.000 0.000 0.281 438 V C 1.254 177.344 176.094 -0.006 0.000 1.031 438 V CA 0.271 62.567 62.300 -0.007 0.000 1.038 438 V CB 1.058 32.879 31.823 -0.004 0.000 0.981 438 V HN 0.847 nan 8.190 nan 0.000 0.478 439 L N 3.378 124.592 121.223 -0.016 0.000 2.269 439 L HA 0.274 4.614 4.340 0.000 0.000 0.200 439 L C 1.055 177.919 176.870 -0.011 0.000 1.069 439 L CA 0.890 55.723 54.840 -0.013 0.000 0.804 439 L CB 0.202 42.250 42.059 -0.019 0.000 0.987 439 L HN 0.747 nan 8.230 nan 0.000 0.468 440 T N -1.251 113.291 114.554 -0.019 0.000 2.786 440 T HA 0.413 4.763 4.350 0.000 0.000 0.316 440 T C -1.687 173.000 174.700 -0.021 0.000 1.503 440 T CA -0.593 61.500 62.100 -0.012 0.000 1.019 440 T CB 1.321 70.181 68.868 -0.013 0.000 1.415 440 T HN -0.202 nan 8.240 nan 0.000 0.496 441 I N 3.282 123.851 120.570 -0.001 0.000 2.342 441 I HA 0.459 4.630 4.170 0.000 0.000 0.291 441 I C 0.048 176.160 176.117 -0.008 0.000 1.010 441 I CA -0.574 60.726 61.300 0.001 0.000 1.308 441 I CB 1.132 39.166 38.000 0.056 0.000 1.400 441 I HN 0.373 nan 8.210 nan 0.000 0.488 442 V N 6.115 126.003 119.914 -0.043 0.000 2.459 442 V HA 0.335 4.455 4.120 0.000 0.000 0.295 442 V C 0.238 176.340 176.094 0.012 0.000 1.029 442 V CA -0.712 61.539 62.300 -0.082 0.000 0.874 442 V CB 0.834 32.543 31.823 -0.190 0.000 0.985 442 V HN 0.841 nan 8.190 nan 0.000 0.438 443 H N 4.005 123.075 119.070 0.000 0.000 2.604 443 H HA -0.254 4.302 4.556 0.000 0.000 0.321 443 H C 1.551 176.896 175.328 0.028 0.000 1.132 443 H CA 0.144 56.197 56.048 0.010 0.000 1.129 443 H CB -0.786 28.975 29.762 -0.003 0.000 1.526 443 H HN 1.224 nan 8.280 nan 0.000 0.415 444 S N -1.004 114.795 115.700 0.166 0.000 2.370 444 S HA -0.357 4.113 4.470 0.000 0.000 0.233 444 S C 0.873 175.606 174.600 0.222 0.000 1.258 444 S CA 2.213 60.515 58.200 0.170 0.000 1.695 444 S CB -0.840 62.449 63.200 0.147 0.000 2.249 444 S HN 0.818 nan 8.310 nan 0.000 0.639 445 D N -0.160 120.307 120.400 0.111 0.000 2.636 445 D HA 0.508 5.148 4.640 0.000 0.000 0.270 445 D C -0.067 176.054 176.300 -0.298 0.000 1.430 445 D CA 0.026 53.987 54.000 -0.065 0.000 0.796 445 D CB -0.320 40.512 40.800 0.052 0.000 1.117 445 D HN 0.567 nan 8.370 nan 0.000 0.480 446 C N 0.374 119.562 119.300 -0.187 0.000 2.848 446 C HA 0.982 5.442 4.460 0.000 0.000 0.317 446 C C -0.291 174.581 174.990 -0.197 0.000 1.260 446 C CA -0.700 58.186 59.018 -0.220 0.000 1.656 446 C CB 1.466 29.119 27.740 -0.145 0.000 2.174 446 C HN 0.506 nan 8.230 nan 0.000 0.479 447 A N 1.353 124.048 122.820 -0.208 0.000 2.356 447 A HA 0.727 5.047 4.320 0.000 0.000 0.310 447 A C -1.193 176.313 177.584 -0.130 0.000 1.075 447 A CA -0.341 51.602 52.037 -0.158 0.000 0.746 447 A CB 0.810 19.702 19.000 -0.180 0.000 1.221 447 A HN 0.832 nan 8.150 nan 0.000 0.443 448 L N 3.272 124.438 121.223 -0.094 0.000 2.290 448 L HA 0.624 4.964 4.340 0.000 0.000 0.284 448 L C -0.698 176.136 176.870 -0.059 0.000 1.078 448 L CA 0.206 55.000 54.840 -0.078 0.000 0.815 448 L CB 0.351 42.371 42.059 -0.066 0.000 1.162 448 L HN 0.618 nan 8.230 nan 0.000 0.435 449 L N 3.968 125.161 121.223 -0.050 0.000 2.323 449 L HA 0.700 5.040 4.340 0.000 0.000 0.265 449 L C -0.460 176.403 176.870 -0.012 0.000 1.012 449 L CA -0.849 53.976 54.840 -0.026 0.000 0.820 449 L CB 1.849 43.899 42.059 -0.015 0.000 1.334 449 L HN 0.497 nan 8.230 nan 0.000 0.427 450 E N 2.376 122.575 120.200 -0.001 0.000 2.256 450 E HA 0.442 4.792 4.350 0.000 0.000 0.268 450 E C -1.672 174.933 176.600 0.007 0.000 0.877 450 E CA -0.685 55.714 56.400 -0.001 0.000 0.757 450 E CB 2.603 32.300 29.700 -0.006 0.000 1.183 450 E HN 0.595 nan 8.360 nan 0.000 0.418 451 R N 4.049 124.553 120.500 0.006 0.000 2.549 451 R HA 0.174 4.515 4.340 0.000 0.000 0.291 451 R C -1.164 175.134 176.300 -0.002 0.000 1.164 451 R CA -0.252 55.850 56.100 0.004 0.000 0.973 451 R CB 0.519 30.825 30.300 0.011 0.000 1.210 451 R HN 0.530 nan 8.270 nan 0.000 0.422 452 D N 3.670 124.066 120.400 -0.006 0.000 2.737 452 D HA -0.183 4.457 4.640 0.000 0.000 0.238 452 D C 0.831 177.126 176.300 -0.009 0.000 1.157 452 D CA 1.955 55.950 54.000 -0.008 0.000 0.694 452 D CB -0.921 39.873 40.800 -0.009 0.000 1.021 452 D HN 1.095 nan 8.370 nan 0.000 0.420 453 G N -0.291 108.502 108.800 -0.011 0.000 2.257 453 G HA2 -0.375 3.586 3.960 0.000 0.000 0.267 453 G HA3 -0.375 3.586 3.960 0.000 0.000 0.267 453 G C 0.330 175.221 174.900 -0.015 0.000 0.984 453 G CA 0.504 45.594 45.100 -0.016 0.000 0.626 453 G HN 0.515 nan 8.290 nan 0.000 0.540 454 N N 0.629 119.325 118.700 -0.007 0.000 2.479 454 N HA 0.513 5.253 4.740 0.000 0.000 0.285 454 N C -0.029 175.479 175.510 -0.004 0.000 1.075 454 N CA -0.142 52.907 53.050 -0.001 0.000 0.967 454 N CB 1.113 39.604 38.487 0.006 0.000 1.137 454 N HN 0.094 nan 8.380 nan 0.000 0.472 455 I N 1.310 121.877 120.570 -0.005 0.000 2.377 455 I HA 0.314 4.484 4.170 0.000 0.000 0.293 455 I C 0.329 176.439 176.117 -0.012 0.000 0.987 455 I CA -0.351 60.941 61.300 -0.012 0.000 1.185 455 I CB 0.976 38.965 38.000 -0.019 0.000 1.341 455 I HN 0.259 nan 8.210 nan 0.000 0.455 456 S N 5.675 121.363 115.700 -0.020 0.000 2.599 456 S HA 0.694 5.164 4.470 0.000 0.000 0.287 456 S C -0.964 173.602 174.600 -0.056 0.000 1.105 456 S CA -0.584 57.599 58.200 -0.029 0.000 0.899 456 S CB 2.767 65.958 63.200 -0.016 0.000 1.100 456 S HN 0.434 nan 8.310 nan 0.000 0.482 457 L N 2.568 123.748 121.223 -0.071 0.000 2.319 457 L HA 0.680 5.020 4.340 0.000 0.000 0.281 457 L C -1.295 175.500 176.870 -0.126 0.000 1.005 457 L CA -0.452 54.329 54.840 -0.099 0.000 0.828 457 L CB 0.985 42.989 42.059 -0.091 0.000 1.227 457 L HN 0.706 nan 8.230 nan 0.000 0.415 458 L N 3.709 124.828 121.223 -0.174 0.000 2.329 458 L HA 0.593 4.934 4.340 0.000 0.000 0.279 458 L C -0.130 176.583 176.870 -0.261 0.000 1.014 458 L CA -0.276 54.421 54.840 -0.238 0.000 0.814 458 L CB 2.015 43.869 42.059 -0.342 0.000 1.257 458 L HN 0.706 nan 8.230 nan 0.000 0.424 459 S N 4.323 119.879 115.700 -0.241 0.000 2.422 459 S HA 0.252 4.722 4.470 0.000 0.000 0.283 459 S C 1.146 175.533 174.600 -0.356 0.000 1.163 459 S CA -0.541 57.512 58.200 -0.245 0.000 1.054 459 S CB 0.328 63.440 63.200 -0.146 0.000 0.967 459 S HN 0.737 nan 8.310 nan 0.000 0.499 460 L N 6.076 126.962 121.223 -0.562 0.000 2.093 460 L HA 0.022 4.362 4.340 0.000 0.000 0.208 460 L C -0.827 175.680 176.870 -0.605 0.000 1.085 460 L CA 0.896 55.211 54.840 -0.876 0.000 0.755 460 L CB -1.387 39.574 42.059 -1.830 0.000 0.904 460 L HN 0.474 nan 8.230 nan 0.000 0.435 461 P HA -0.124 nan 4.420 nan 0.000 0.217 461 P C 1.935 179.224 177.300 -0.018 0.000 1.150 461 P CA 1.099 64.173 63.100 -0.042 0.000 0.832 461 P CB 0.101 31.810 31.700 0.015 0.000 0.787 462 V N 0.114 120.005 119.914 -0.038 0.000 2.358 462 V HA -0.218 3.902 4.120 0.000 0.000 0.246 462 V C 2.464 178.668 176.094 0.182 0.000 1.047 462 V CA 2.184 64.531 62.300 0.078 0.000 1.035 462 V CB -1.734 30.141 31.823 0.088 0.000 0.658 462 V HN 0.090 nan 8.190 nan 0.000 0.452 463 A N 0.112 122.937 122.820 0.009 0.000 1.902 463 A HA -0.269 4.051 4.320 0.000 0.000 0.217 463 A C 2.195 179.839 177.584 0.100 0.000 1.181 463 A CA 2.102 54.148 52.037 0.015 0.000 0.623 463 A CB -0.522 18.352 19.000 -0.210 0.000 0.818 463 A HN 0.576 nan 8.150 nan 0.000 0.443 464 E N 0.045 120.277 120.200 0.054 0.000 2.085 464 E HA -0.211 4.140 4.350 0.000 0.000 0.194 464 E C 2.188 178.859 176.600 0.119 0.000 0.994 464 E CA 1.551 58.036 56.400 0.142 0.000 0.801 464 E CB -0.251 29.603 29.700 0.256 0.000 0.743 464 E HN 0.532 nan 8.360 nan 0.000 0.453 465 R N -0.710 119.836 120.500 0.077 0.000 2.073 465 R HA -0.164 4.176 4.340 0.000 0.000 0.234 465 R C 2.021 178.296 176.300 -0.042 0.000 1.134 465 R CA 1.913 57.997 56.100 -0.027 0.000 0.952 465 R CB -0.618 29.609 30.300 -0.122 0.000 0.850 465 R HN 0.308 nan 8.270 nan 0.000 0.433 466 W N 0.812 122.112 121.300 0.001 0.000 2.363 466 W HA -0.190 4.470 4.660 0.000 0.000 0.296 466 W C 2.108 178.645 176.519 0.030 0.000 1.212 466 W CA 0.578 57.933 57.345 0.016 0.000 1.260 466 W CB -0.548 28.926 29.460 0.024 0.000 1.131 466 W HN 0.192 nan 8.180 nan 0.000 0.530 467 L N 1.007 122.377 121.223 0.246 0.000 1.994 467 L HA -0.143 4.198 4.340 0.000 0.000 0.208 467 L C 2.348 179.285 176.870 0.112 0.000 1.071 467 L CA 1.940 56.881 54.840 0.169 0.000 0.745 467 L CB -0.906 41.242 42.059 0.148 0.000 0.892 467 L HN -0.086 nan 8.230 nan 0.000 0.431 468 R N -0.964 119.584 120.500 0.080 0.000 2.096 468 R HA -0.202 4.138 4.340 0.000 0.000 0.235 468 R C 2.370 178.684 176.300 0.023 0.000 1.127 468 R CA 1.708 57.834 56.100 0.044 0.000 0.968 468 R CB -0.411 29.902 30.300 0.021 0.000 0.861 468 R HN 0.579 nan 8.270 nan 0.000 0.440 469 Q N 0.182 119.981 119.800 -0.002 0.000 2.050 469 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 469 Q C 2.015 178.035 176.000 0.032 0.000 0.980 469 Q CA 1.763 57.553 55.803 -0.022 0.000 0.840 469 Q CB -0.074 28.601 28.738 -0.105 0.000 0.898 469 Q HN 0.396 nan 8.270 nan 0.000 0.424 470 A N 0.434 123.299 122.820 0.075 0.000 1.930 470 A HA -0.213 4.107 4.320 0.000 0.000 0.217 470 A C 1.869 179.494 177.584 0.069 0.000 1.175 470 A CA 1.499 53.589 52.037 0.089 0.000 0.627 470 A CB -0.440 18.633 19.000 0.122 0.000 0.815 470 A HN 0.520 nan 8.150 nan 0.000 0.443 471 Q N -0.721 119.117 119.800 0.064 0.000 2.297 471 Q HA 0.064 4.405 4.340 0.000 0.000 0.204 471 Q C 1.649 177.677 176.000 0.046 0.000 0.962 471 Q CA 0.908 56.744 55.803 0.055 0.000 0.879 471 Q CB -0.143 28.628 28.738 0.055 0.000 0.947 471 Q HN 0.658 nan 8.270 nan 0.000 0.462 472 L N -0.392 120.856 121.223 0.042 0.000 2.477 472 L HA 0.082 4.422 4.340 0.000 0.000 0.220 472 L C 0.509 177.406 176.870 0.044 0.000 1.106 472 L CA 0.125 54.989 54.840 0.040 0.000 0.851 472 L CB 0.457 42.536 42.059 0.034 0.000 0.994 472 L HN -0.046 nan 8.230 nan 0.000 0.462 473 T N 2.349 116.930 114.554 0.045 0.000 2.737 473 T HA 0.203 4.553 4.350 0.000 0.000 0.296 473 T C -2.342 172.387 174.700 0.048 0.000 0.922 473 T CA -1.046 61.083 62.100 0.048 0.000 1.079 473 T CB 0.923 69.821 68.868 0.050 0.000 0.892 473 T HN -0.135 nan 8.240 nan 0.000 0.514 474 P HA 0.270 nan 4.420 nan 0.000 0.266 474 P C 0.978 178.303 177.300 0.041 0.000 1.215 474 P CA 0.629 63.754 63.100 0.042 0.000 0.763 474 P CB 0.403 32.128 31.700 0.042 0.000 0.806 475 G N 2.950 111.773 108.800 0.038 0.000 2.201 475 G HA2 -0.203 3.758 3.960 0.000 0.000 0.212 475 G HA3 -0.203 3.758 3.960 0.000 0.000 0.212 475 G C 0.601 175.525 174.900 0.040 0.000 0.994 475 G CA -0.229 44.893 45.100 0.037 0.000 0.644 475 G HN 0.545 nan 8.290 nan 0.000 0.508 476 E N -0.277 119.950 120.200 0.045 0.000 2.572 476 E HA 0.590 4.940 4.350 0.000 0.000 0.220 476 E C 0.568 177.197 176.600 0.049 0.000 0.945 476 E CA 0.589 57.019 56.400 0.051 0.000 1.070 476 E CB 1.340 31.079 29.700 0.064 0.000 1.090 476 E HN 1.111 nan 8.360 nan 0.000 0.506 477 A N 1.562 124.408 122.820 0.043 0.000 2.567 477 A HA 0.480 4.801 4.320 0.000 0.000 0.291 477 A C -2.924 174.681 177.584 0.036 0.000 1.048 477 A CA -1.212 50.849 52.037 0.041 0.000 0.661 477 A CB 0.419 19.447 19.000 0.046 0.000 1.288 477 A HN -0.143 nan 8.150 nan 0.000 0.424 478 P HA 0.417 nan 4.420 nan 0.000 0.271 478 P C -0.932 176.386 177.300 0.029 0.000 1.220 478 P CA -0.009 63.108 63.100 0.028 0.000 0.768 478 P CB 0.839 32.555 31.700 0.025 0.000 0.848 479 V N 4.277 124.208 119.914 0.028 0.000 2.378 479 V HA 0.353 4.473 4.120 0.000 0.000 0.288 479 V C -0.257 175.852 176.094 0.025 0.000 1.016 479 V CA -0.387 61.930 62.300 0.029 0.000 0.840 479 V CB 1.579 33.421 31.823 0.032 0.000 0.994 479 V HN 0.723 nan 8.190 nan 0.000 0.431 480 C N 5.538 124.852 119.300 0.024 0.000 2.481 480 C HA 0.839 5.300 4.460 0.000 0.000 0.324 480 C C 0.702 175.704 174.990 0.021 0.000 1.170 480 C CA -0.495 58.535 59.018 0.020 0.000 1.361 480 C CB 0.406 28.157 27.740 0.018 0.000 1.977 480 C HN 1.099 nan 8.230 nan 0.000 0.459 481 A N 6.074 128.905 122.820 0.019 0.000 2.511 481 A HA 0.492 4.812 4.320 0.000 0.000 0.242 481 A C -0.177 177.418 177.584 0.018 0.000 1.069 481 A CA 0.417 52.466 52.037 0.020 0.000 0.763 481 A CB 0.283 19.292 19.000 0.015 0.000 1.001 481 A HN 0.873 nan 8.150 nan 0.000 0.498 482 Q N 1.995 121.808 119.800 0.021 0.000 2.333 482 Q HA 0.371 4.711 4.340 0.000 0.000 0.268 482 Q C -2.711 173.300 176.000 0.019 0.000 1.007 482 Q CA -2.073 53.741 55.803 0.018 0.000 0.810 482 Q CB 1.437 30.187 28.738 0.019 0.000 1.264 482 Q HN 0.425 nan 8.270 nan 0.000 0.452 483 P HA 0.017 nan 4.420 nan 0.000 0.265 483 P C -0.497 176.813 177.300 0.017 0.000 1.193 483 P CA -0.253 62.857 63.100 0.016 0.000 0.765 483 P CB 0.444 32.151 31.700 0.011 0.000 0.823 484 L N 3.579 124.814 121.223 0.020 0.000 2.397 484 L HA 0.109 4.449 4.340 0.000 0.000 0.271 484 L C 1.642 178.521 176.870 0.014 0.000 1.148 484 L CA 0.369 55.220 54.840 0.019 0.000 0.825 484 L CB -0.089 41.985 42.059 0.025 0.000 1.117 484 L HN 0.386 nan 8.230 nan 0.000 0.456 485 L N 3.035 124.264 121.223 0.011 0.000 1.955 485 L HA -0.105 4.236 4.340 0.000 0.000 0.213 485 L C 0.712 177.587 176.870 0.008 0.000 1.072 485 L CA 1.465 56.310 54.840 0.008 0.000 0.755 485 L CB -0.459 41.604 42.059 0.006 0.000 0.888 485 L HN 0.602 nan 8.230 nan 0.000 0.432 486 I N -2.807 117.769 120.570 0.009 0.000 2.382 486 I HA 0.507 4.678 4.170 0.000 0.000 0.286 486 I C -2.647 173.479 176.117 0.014 0.000 1.002 486 I CA -2.341 58.965 61.300 0.009 0.000 1.135 486 I CB 1.028 39.032 38.000 0.007 0.000 1.288 486 I HN -0.226 nan 8.210 nan 0.000 0.448 487 P HA 0.063 nan 4.420 nan 0.000 0.265 487 P C -0.911 176.404 177.300 0.025 0.000 1.187 487 P CA -0.119 62.996 63.100 0.026 0.000 0.766 487 P CB 0.497 32.213 31.700 0.027 0.000 0.820 488 L N 3.970 125.212 121.223 0.032 0.000 2.255 488 L HA 0.338 4.679 4.340 0.000 0.000 0.289 488 L C 0.190 177.081 176.870 0.035 0.000 1.046 488 L CA -0.225 54.632 54.840 0.029 0.000 0.816 488 L CB 0.053 42.128 42.059 0.026 0.000 1.197 488 L HN 0.227 nan 8.230 nan 0.000 0.427 489 R N 5.718 126.239 120.500 0.035 0.000 2.312 489 R HA 0.704 5.044 4.340 0.000 0.000 0.311 489 R C -1.654 174.693 176.300 0.078 0.000 1.004 489 R CA -0.519 55.612 56.100 0.052 0.000 0.902 489 R CB 0.658 30.972 30.300 0.022 0.000 1.073 489 R HN 0.765 nan 8.270 nan 0.000 0.457 490 L N 3.309 124.591 121.223 0.098 0.000 2.388 490 L HA 0.472 4.813 4.340 0.000 0.000 0.264 490 L C -0.532 176.378 176.870 0.066 0.000 0.998 490 L CA -1.024 53.862 54.840 0.077 0.000 0.817 490 L CB 2.236 44.299 42.059 0.007 0.000 1.338 490 L HN 0.570 nan 8.230 nan 0.000 0.414 491 K N 2.118 122.506 120.400 -0.020 0.000 2.249 491 K HA 0.635 4.955 4.320 0.000 0.000 0.280 491 K C -1.018 175.465 176.600 -0.194 0.000 1.033 491 K CA -0.462 55.649 56.287 -0.292 0.000 0.946 491 K CB 1.334 33.680 32.500 -0.257 0.000 1.005 491 K HN 0.480 nan 8.250 nan 0.000 0.469 492 V N 0.332 120.110 119.914 -0.227 0.000 2.925 492 V HA 0.461 4.581 4.120 0.000 0.000 0.311 492 V C -0.166 175.850 176.094 -0.131 0.000 1.104 492 V CA -0.998 61.215 62.300 -0.145 0.000 0.954 492 V CB 1.277 33.022 31.823 -0.130 0.000 1.022 492 V HN 0.918 nan 8.190 nan 0.000 0.427 493 S N 2.911 118.554 115.700 -0.094 0.000 2.596 493 S HA 0.572 5.042 4.470 0.000 0.000 0.260 493 S C 1.463 176.023 174.600 -0.066 0.000 1.336 493 S CA 0.162 58.318 58.200 -0.074 0.000 0.993 493 S CB 1.239 64.405 63.200 -0.056 0.000 0.923 493 S HN 2.048 nan 8.310 nan 0.000 0.567 494 A N 0.356 123.146 122.820 -0.050 0.000 1.933 494 A HA -0.062 4.258 4.320 0.000 0.000 0.218 494 A C 2.124 179.687 177.584 -0.034 0.000 1.175 494 A CA 1.624 53.639 52.037 -0.038 0.000 0.628 494 A CB -1.083 17.901 19.000 -0.026 0.000 0.814 494 A HN 0.972 nan 8.150 nan 0.000 0.444 495 E N -0.470 119.710 120.200 -0.034 0.000 2.204 495 E HA -0.156 4.194 4.350 0.000 0.000 0.194 495 E C 1.890 178.468 176.600 -0.037 0.000 0.989 495 E CA 1.060 57.443 56.400 -0.028 0.000 0.824 495 E CB -0.011 29.673 29.700 -0.027 0.000 0.756 495 E HN 0.765 nan 8.360 nan 0.000 0.477 496 E N 0.162 120.330 120.200 -0.054 0.000 2.076 496 E HA -0.172 4.178 4.350 0.000 0.000 0.190 496 E C 1.948 178.492 176.600 -0.094 0.000 0.979 496 E CA 0.771 57.127 56.400 -0.073 0.000 0.807 496 E CB 0.045 29.696 29.700 -0.082 0.000 0.761 496 E HN -0.060 nan 8.360 nan 0.000 0.454 497 K N 1.369 121.719 120.400 -0.083 0.000 2.032 497 K HA -0.148 4.172 4.320 0.000 0.000 0.209 497 K C 2.175 178.742 176.600 -0.056 0.000 1.048 497 K CA 1.852 58.092 56.287 -0.078 0.000 0.927 497 K CB -0.572 31.898 32.500 -0.050 0.000 0.712 497 K HN 0.020 nan 8.250 nan 0.000 0.441 498 S N -0.556 115.122 115.700 -0.036 0.000 2.382 498 S HA -0.073 4.397 4.470 0.000 0.000 0.228 498 S C 1.998 176.582 174.600 -0.027 0.000 1.027 498 S CA 1.268 59.458 58.200 -0.017 0.000 0.991 498 S CB -0.520 62.679 63.200 -0.002 0.000 0.823 498 S HN 0.444 nan 8.310 nan 0.000 0.469 499 A N 1.460 124.256 122.820 -0.041 0.000 1.898 499 A HA 0.157 4.477 4.320 0.000 0.000 0.216 499 A C 2.255 179.678 177.584 -0.269 0.000 1.181 499 A CA 1.251 53.254 52.037 -0.056 0.000 0.620 499 A CB -0.799 18.207 19.000 0.010 0.000 0.819 499 A HN 0.569 nan 8.150 nan 0.000 0.442 500 L N -0.396 120.697 121.223 -0.217 0.000 2.042 500 L HA -0.201 4.139 4.340 0.000 0.000 0.210 500 L C 2.659 179.484 176.870 -0.075 0.000 1.076 500 L CA 1.333 56.020 54.840 -0.255 0.000 0.749 500 L CB -0.525 41.309 42.059 -0.376 0.000 0.893 500 L HN 0.352 nan 8.230 nan 0.000 0.432 501 E N 0.478 120.670 120.200 -0.014 0.000 2.077 501 E HA -0.212 4.139 4.350 0.000 0.000 0.193 501 E C 2.121 178.705 176.600 -0.027 0.000 0.989 501 E CA 1.239 57.670 56.400 0.053 0.000 0.800 501 E CB -0.156 29.567 29.700 0.039 0.000 0.746 501 E HN 0.495 nan 8.360 nan 0.000 0.452 502 K N 0.320 120.657 120.400 -0.105 0.000 2.217 502 K HA 0.036 4.356 4.320 0.000 0.000 0.202 502 K C 1.862 178.307 176.600 -0.257 0.000 1.051 502 K CA 0.928 57.163 56.287 -0.087 0.000 0.952 502 K CB 0.086 32.632 32.500 0.076 0.000 0.736 502 K HN 0.014 nan 8.250 nan 0.000 0.453 503 A N 0.896 123.359 122.820 -0.595 0.000 2.238 503 A HA -0.054 4.266 4.320 0.000 0.000 0.210 503 A C 1.923 179.416 177.584 -0.151 0.000 1.179 503 A CA 0.190 51.850 52.037 -0.629 0.000 0.827 503 A CB -0.128 18.259 19.000 -1.021 0.000 0.856 503 A HN 0.240 nan 8.150 nan 0.000 0.488 504 Q N -0.067 119.719 119.800 -0.024 0.000 2.118 504 Q HA -0.257 4.083 4.340 0.000 0.000 0.211 504 Q C 2.271 178.264 176.000 -0.011 0.000 0.998 504 Q CA 2.243 58.074 55.803 0.046 0.000 0.872 504 Q CB -0.213 28.498 28.738 -0.046 0.000 0.925 504 Q HN 0.611 nan 8.270 nan 0.000 0.414 505 S N -0.820 114.872 115.700 -0.015 0.000 2.348 505 S HA -0.169 4.301 4.470 0.000 0.000 0.221 505 S C 1.876 176.492 174.600 0.027 0.000 1.033 505 S CA 1.271 59.471 58.200 0.000 0.000 1.010 505 S CB -0.340 62.868 63.200 0.014 0.000 0.891 505 S HN 0.556 nan 8.310 nan 0.000 0.442 506 A N 1.253 124.103 122.820 0.050 0.000 1.902 506 A HA -0.006 4.314 4.320 0.000 0.000 0.217 506 A C 2.178 179.807 177.584 0.075 0.000 1.181 506 A CA 1.491 53.577 52.037 0.081 0.000 0.623 506 A CB -0.816 18.268 19.000 0.141 0.000 0.818 506 A HN 0.564 nan 8.150 nan 0.000 0.443 507 L N -0.853 120.412 121.223 0.071 0.000 2.083 507 L HA -0.177 4.163 4.340 0.000 0.000 0.209 507 L C 3.061 179.973 176.870 0.071 0.000 1.083 507 L CA 1.016 55.911 54.840 0.092 0.000 0.752 507 L CB -0.537 41.609 42.059 0.146 0.000 0.899 507 L HN 0.431 nan 8.230 nan 0.000 0.433 508 A N -0.086 122.757 122.820 0.037 0.000 1.972 508 A HA -0.204 4.117 4.320 0.000 0.000 0.219 508 A C 2.128 179.725 177.584 0.021 0.000 1.169 508 A CA 1.477 53.519 52.037 0.009 0.000 0.635 508 A CB -0.394 18.586 19.000 -0.032 0.000 0.810 508 A HN 0.465 nan 8.150 nan 0.000 0.446 509 E N -0.300 119.918 120.200 0.031 0.000 2.268 509 E HA -0.078 4.272 4.350 0.000 0.000 0.195 509 E C 1.333 177.958 176.600 0.042 0.000 0.995 509 E CA 0.761 57.182 56.400 0.035 0.000 0.836 509 E CB -0.193 29.532 29.700 0.042 0.000 0.763 509 E HN 0.637 nan 8.360 nan 0.000 0.491 510 L N -0.683 120.571 121.223 0.051 0.000 2.592 510 L HA 0.179 4.520 4.340 0.000 0.000 0.227 510 L C 1.294 178.193 176.870 0.049 0.000 1.127 510 L CA 0.314 55.187 54.840 0.055 0.000 0.884 510 L CB 0.207 42.307 42.059 0.069 0.000 1.065 510 L HN 0.266 nan 8.230 nan 0.000 0.457 511 G N 0.955 109.780 108.800 0.042 0.000 2.141 511 G HA2 -0.257 3.703 3.960 0.000 0.000 0.231 511 G HA3 -0.257 3.703 3.960 0.000 0.000 0.231 511 G C 0.110 175.038 174.900 0.047 0.000 0.984 511 G CA -0.362 44.760 45.100 0.037 0.000 0.660 511 G HN 0.272 nan 8.290 nan 0.000 0.525 512 I N 2.085 122.694 120.570 0.064 0.000 2.306 512 I HA 0.349 4.519 4.170 0.000 0.000 0.288 512 I C -0.746 175.438 176.117 0.111 0.000 1.036 512 I CA -0.645 60.714 61.300 0.098 0.000 1.221 512 I CB 0.961 39.035 38.000 0.123 0.000 1.385 512 I HN -0.038 nan 8.210 nan 0.000 0.472 513 D N 7.339 127.793 120.400 0.090 0.000 2.342 513 D HA 0.660 5.300 4.640 0.000 0.000 0.243 513 D C -0.644 175.728 176.300 0.120 0.000 1.019 513 D CA -0.055 53.954 54.000 0.016 0.000 0.864 513 D CB 2.667 43.445 40.800 -0.035 0.000 1.315 513 D HN 0.293 nan 8.370 nan 0.000 0.468 514 F N -1.376 118.570 119.950 -0.007 0.000 2.741 514 F HA 0.555 5.083 4.527 0.000 0.000 0.313 514 F C -1.486 174.310 175.800 -0.006 0.000 1.153 514 F CA -0.956 57.041 58.000 -0.005 0.000 0.931 514 F CB 1.250 40.246 39.000 -0.006 0.000 1.335 514 F HN -0.055 nan 8.300 nan 0.000 0.460 515 Q N 1.022 120.970 119.800 0.247 0.000 2.484 515 Q HA 0.753 5.093 4.340 0.000 0.000 0.285 515 Q C -1.357 174.820 176.000 0.296 0.000 1.097 515 Q CA -0.766 55.121 55.803 0.140 0.000 0.802 515 Q CB 2.370 31.140 28.738 0.053 0.000 1.444 515 Q HN 0.999 nan 8.270 nan 0.000 0.429 516 S N -0.610 115.217 115.700 0.211 0.000 2.550 516 S HA 0.723 5.194 4.470 0.000 0.000 0.270 516 S C -1.103 173.567 174.600 0.117 0.000 1.145 516 S CA -0.793 57.518 58.200 0.184 0.000 0.852 516 S CB 1.793 65.122 63.200 0.216 0.000 1.119 516 S HN 0.535 nan 8.310 nan 0.000 0.465 517 D N 1.341 121.807 120.400 0.111 0.000 2.658 517 D HA 0.764 5.405 4.640 0.000 0.000 0.243 517 D C 1.633 177.992 176.300 0.098 0.000 1.159 517 D CA -0.307 53.746 54.000 0.090 0.000 1.084 517 D CB -0.261 40.583 40.800 0.072 0.000 1.227 517 D HN 0.691 nan 8.370 nan 0.000 0.636 518 A N -0.632 122.243 122.820 0.091 0.000 1.859 518 A HA -0.270 4.051 4.320 0.000 0.000 0.218 518 A C 2.017 179.638 177.584 0.061 0.000 1.209 518 A CA 2.416 54.496 52.037 0.072 0.000 0.639 518 A CB -1.070 17.970 19.000 0.067 0.000 0.835 518 A HN 0.487 nan 8.150 nan 0.000 0.450 519 Q N -1.682 118.190 119.800 0.119 0.000 2.247 519 Q HA 0.219 4.559 4.340 0.000 0.000 0.211 519 Q C -0.661 175.116 176.000 -0.372 0.000 0.861 519 Q CA 0.232 55.971 55.803 -0.107 0.000 0.949 519 Q CB 0.499 29.115 28.738 -0.204 0.000 1.115 519 Q HN 0.876 nan 8.270 nan 0.000 0.507 520 H N -2.746 116.320 119.070 -0.007 0.000 2.908 520 H HA 0.705 5.262 4.556 0.001 0.000 0.350 520 H C -1.495 173.825 175.328 -0.013 0.000 1.217 520 H CA -1.130 54.909 56.048 -0.014 0.000 1.168 520 H CB 1.546 31.306 29.762 -0.004 0.000 1.891 520 H HN -0.143 nan 8.280 nan 0.000 0.566 521 V N 0.268 120.247 119.914 0.108 0.000 2.841 521 V HA 0.614 4.735 4.120 0.000 0.000 0.310 521 V C -1.109 175.026 176.094 0.069 0.000 1.090 521 V CA -0.291 62.031 62.300 0.036 0.000 0.930 521 V CB 2.279 33.993 31.823 -0.182 0.000 1.014 521 V HN 0.905 nan 8.190 nan 0.000 0.425 522 T N 7.565 122.191 114.554 0.120 0.000 2.847 522 T HA 0.525 4.875 4.350 0.000 0.000 0.291 522 T C -0.559 174.230 174.700 0.150 0.000 0.998 522 T CA -0.266 61.896 62.100 0.103 0.000 0.967 522 T CB 0.864 69.782 68.868 0.083 0.000 0.954 522 T HN 0.489 nan 8.240 nan 0.000 0.441 523 I N 4.063 124.696 120.570 0.107 0.000 2.452 523 I HA 0.273 4.443 4.170 0.000 0.000 0.287 523 I C 1.393 177.568 176.117 0.097 0.000 1.079 523 I CA 0.098 61.475 61.300 0.128 0.000 1.387 523 I CB 0.665 38.711 38.000 0.076 0.000 1.404 523 I HN 0.648 nan 8.210 nan 0.000 0.522 524 R N 4.014 124.575 120.500 0.102 0.000 2.225 524 R HA 0.490 4.831 4.340 0.000 0.000 0.194 524 R C 0.250 176.578 176.300 0.047 0.000 0.957 524 R CA 0.199 56.335 56.100 0.059 0.000 1.042 524 R CB 0.624 30.950 30.300 0.043 0.000 1.004 524 R HN 0.698 nan 8.270 nan 0.000 0.509 525 A N 0.817 123.670 122.820 0.056 0.000 2.574 525 A HA 0.587 4.907 4.320 0.000 0.000 0.297 525 A C -1.011 176.604 177.584 0.053 0.000 1.062 525 A CA -0.691 51.372 52.037 0.043 0.000 0.686 525 A CB 1.724 20.741 19.000 0.029 0.000 1.285 525 A HN -0.012 nan 8.150 nan 0.000 0.403 526 V N -1.314 118.626 119.914 0.044 0.000 3.078 526 V HA 0.911 5.032 4.120 0.000 0.000 0.311 526 V C -2.993 173.123 176.094 0.038 0.000 1.138 526 V CA -2.464 59.864 62.300 0.047 0.000 1.007 526 V CB 2.069 33.919 31.823 0.045 0.000 1.045 526 V HN 0.776 nan 8.190 nan 0.000 0.432 527 P HA 0.106 nan 4.420 nan 0.000 0.271 527 P C 0.779 178.097 177.300 0.030 0.000 1.233 527 P CA -0.181 62.939 63.100 0.034 0.000 0.789 527 P CB 1.121 32.844 31.700 0.038 0.000 0.951 528 L N 3.237 124.477 121.223 0.027 0.000 2.013 528 L HA -0.127 4.214 4.340 0.000 0.000 0.212 528 L C -0.819 176.066 176.870 0.025 0.000 1.073 528 L CA 2.697 57.552 54.840 0.025 0.000 0.753 528 L CB -2.550 39.523 42.059 0.024 0.000 0.890 528 L HN 0.353 nan 8.230 nan 0.000 0.432 529 P HA -0.132 nan 4.420 nan 0.000 0.223 529 P C 1.632 178.946 177.300 0.023 0.000 1.144 529 P CA 1.296 64.413 63.100 0.028 0.000 0.783 529 P CB 0.011 31.731 31.700 0.033 0.000 0.771 530 L N -2.270 118.968 121.223 0.024 0.000 2.590 530 L HA 0.201 4.541 4.340 0.000 0.000 0.227 530 L C 2.338 179.219 176.870 0.018 0.000 1.099 530 L CA -0.039 54.815 54.840 0.022 0.000 0.872 530 L CB -0.200 41.877 42.059 0.030 0.000 1.088 530 L HN -0.200 nan 8.230 nan 0.000 0.479 531 R N 0.785 121.296 120.500 0.018 0.000 2.170 531 R HA -0.160 4.180 4.340 0.000 0.000 0.242 531 R C 1.730 178.035 176.300 0.008 0.000 1.145 531 R CA 1.368 57.477 56.100 0.015 0.000 0.984 531 R CB -0.002 30.307 30.300 0.014 0.000 0.869 531 R HN 0.256 nan 8.270 nan 0.000 0.455 532 Q N -0.231 119.571 119.800 0.004 0.000 2.220 532 Q HA 0.150 4.490 4.340 0.000 0.000 0.205 532 Q C -0.244 175.750 176.000 -0.010 0.000 0.865 532 Q CA 0.093 55.893 55.803 -0.005 0.000 0.960 532 Q CB 0.811 29.543 28.738 -0.010 0.000 1.097 532 Q HN 0.306 nan 8.270 nan 0.000 0.493 533 Q N 0.774 120.572 119.800 -0.004 0.000 2.318 533 Q HA 0.128 4.469 4.340 0.000 0.000 0.222 533 Q C 0.193 176.190 176.000 -0.005 0.000 1.003 533 Q CA -0.294 55.505 55.803 -0.007 0.000 0.936 533 Q CB 0.491 29.229 28.738 0.000 0.000 1.204 533 Q HN 0.004 nan 8.270 nan 0.000 0.524 534 N N 1.172 119.867 118.700 -0.007 0.000 2.555 534 N HA 0.062 4.802 4.740 0.000 0.000 0.244 534 N C 0.517 176.031 175.510 0.006 0.000 1.114 534 N CA 0.146 53.194 53.050 -0.004 0.000 0.963 534 N CB -0.129 38.353 38.487 -0.008 0.000 1.276 534 N HN 0.489 nan 8.380 nan 0.000 0.510 535 L N 1.656 122.886 121.223 0.010 0.000 2.353 535 L HA -0.134 4.206 4.340 0.000 0.000 0.220 535 L C 1.842 178.723 176.870 0.018 0.000 1.133 535 L CA 0.838 55.689 54.840 0.018 0.000 0.798 535 L CB -0.209 41.862 42.059 0.020 0.000 0.922 535 L HN 0.588 nan 8.230 nan 0.000 0.445 536 Q N -0.398 119.410 119.800 0.014 0.000 2.364 536 Q HA -0.098 4.242 4.340 0.000 0.000 0.207 536 Q C 1.786 177.796 176.000 0.016 0.000 0.970 536 Q CA 0.832 56.643 55.803 0.014 0.000 0.888 536 Q CB 0.342 29.086 28.738 0.010 0.000 0.951 536 Q HN 0.519 nan 8.270 nan 0.000 0.469 537 I N -0.702 119.879 120.570 0.018 0.000 3.194 537 I HA -0.093 4.077 4.170 0.000 0.000 0.271 537 I C 1.990 178.130 176.117 0.037 0.000 1.150 537 I CA 0.367 61.681 61.300 0.023 0.000 1.440 537 I CB -0.819 37.191 38.000 0.016 0.000 1.276 537 I HN 0.185 nan 8.210 nan 0.000 0.457 538 L N 1.604 122.847 121.223 0.034 0.000 1.994 538 L HA -0.134 4.206 4.340 0.000 0.000 0.208 538 L C 2.344 179.255 176.870 0.070 0.000 1.071 538 L CA 1.988 56.859 54.840 0.052 0.000 0.745 538 L CB -0.547 41.534 42.059 0.037 0.000 0.892 538 L HN 0.013 nan 8.230 nan 0.000 0.431 539 I N 0.200 120.798 120.570 0.048 0.000 2.163 539 I HA -0.170 4.000 4.170 0.000 0.000 0.243 539 I C -0.013 176.123 176.117 0.032 0.000 1.085 539 I CA 1.546 62.868 61.300 0.038 0.000 1.347 539 I CB -2.767 35.243 38.000 0.017 0.000 1.044 539 I HN 0.254 nan 8.210 nan 0.000 0.408 540 P HA -0.141 nan 4.420 nan 0.000 0.218 540 P C 1.569 178.900 177.300 0.053 0.000 1.149 540 P CA 1.339 64.452 63.100 0.021 0.000 0.817 540 P CB 0.004 31.716 31.700 0.020 0.000 0.785 541 E N -0.909 119.347 120.200 0.093 0.000 2.072 541 E HA -0.157 4.193 4.350 0.000 0.000 0.191 541 E C 1.851 178.577 176.600 0.209 0.000 0.985 541 E CA 0.712 57.212 56.400 0.168 0.000 0.801 541 E CB -0.647 29.175 29.700 0.202 0.000 0.750 541 E HN 0.116 nan 8.360 nan 0.000 0.452 542 L N 1.234 122.568 121.223 0.184 0.000 2.046 542 L HA -0.149 4.192 4.340 0.000 0.000 0.208 542 L C 2.031 178.945 176.870 0.073 0.000 1.077 542 L CA 1.476 56.415 54.840 0.166 0.000 0.747 542 L CB -0.263 41.877 42.059 0.136 0.000 0.896 542 L HN 0.104 nan 8.230 nan 0.000 0.432 543 I N -0.447 120.136 120.570 0.021 0.000 2.208 543 I HA -0.257 3.913 4.170 0.000 0.000 0.245 543 I C 2.445 178.541 176.117 -0.036 0.000 1.097 543 I CA 1.395 62.672 61.300 -0.038 0.000 1.363 543 I CB -1.079 36.881 38.000 -0.067 0.000 1.051 543 I HN 0.446 nan 8.210 nan 0.000 0.413 544 G N -0.164 108.633 108.800 -0.005 0.000 2.418 544 G HA2 -0.328 3.633 3.960 0.000 0.000 0.217 544 G HA3 -0.328 3.633 3.960 0.000 0.000 0.217 544 G C 1.614 176.470 174.900 -0.074 0.000 1.158 544 G CA 0.724 45.814 45.100 -0.017 0.000 0.771 544 G HN 0.399 nan 8.290 nan 0.000 0.545 545 Y N 1.217 121.352 120.300 -0.274 0.000 2.145 545 Y HA -0.012 4.538 4.550 0.001 0.000 0.286 545 Y C 2.524 178.227 175.900 -0.328 0.000 1.145 545 Y CA 1.317 59.088 58.100 -0.548 0.000 1.148 545 Y CB -0.281 37.408 38.460 -1.284 0.000 0.981 545 Y HN 0.102 nan 8.280 nan 0.000 0.507 546 L N -0.033 121.057 121.223 -0.221 0.000 2.083 546 L HA -0.193 4.147 4.340 0.000 0.000 0.209 546 L C 2.653 179.506 176.870 -0.027 0.000 1.083 546 L CA 1.123 55.919 54.840 -0.074 0.000 0.752 546 L CB -0.975 41.087 42.059 0.005 0.000 0.899 546 L HN 0.354 nan 8.230 nan 0.000 0.433 547 A N -0.316 122.452 122.820 -0.087 0.000 2.216 547 A HA -0.130 4.190 4.320 0.000 0.000 0.214 547 A C 2.069 179.594 177.584 -0.098 0.000 1.160 547 A CA 1.148 53.149 52.037 -0.059 0.000 0.725 547 A CB -0.248 18.714 19.000 -0.064 0.000 0.784 547 A HN 0.380 nan 8.150 nan 0.000 0.472 548 K N -0.607 119.672 120.400 -0.203 0.000 2.355 548 K HA 0.108 4.428 4.320 0.000 0.000 0.198 548 K C -0.093 176.328 176.600 -0.298 0.000 1.039 548 K CA -0.086 56.062 56.287 -0.231 0.000 1.075 548 K CB 0.323 32.669 32.500 -0.258 0.000 0.870 548 K HN 0.392 nan 8.250 nan 0.000 0.540 549 Q N 0.238 119.812 119.800 -0.376 0.000 2.260 549 Q HA 0.124 4.464 4.340 0.000 0.000 0.238 549 Q C 0.967 176.666 176.000 -0.502 0.000 0.948 549 Q CA 0.061 55.558 55.803 -0.509 0.000 0.895 549 Q CB 1.666 29.966 28.738 -0.729 0.000 1.218 549 Q HN 0.093 nan 8.270 nan 0.000 0.470 550 S N -1.188 114.216 115.700 -0.493 0.000 2.514 550 S HA 0.218 4.688 4.470 0.000 0.000 0.223 550 S C 0.650 174.941 174.600 -0.516 0.000 1.046 550 S CA -0.207 57.767 58.200 -0.378 0.000 0.914 550 S CB 0.520 63.589 63.200 -0.219 0.000 0.807 550 S HN 0.271 nan 8.310 nan 0.000 0.497 551 V N 2.184 121.727 119.914 -0.618 0.000 2.680 551 V HA 0.602 4.722 4.120 0.000 0.000 0.309 551 V C -1.508 174.155 176.094 -0.717 0.000 1.052 551 V CA -0.853 61.138 62.300 -0.515 0.000 0.908 551 V CB 1.375 33.058 31.823 -0.233 0.000 1.001 551 V HN 0.358 nan 8.190 nan 0.000 0.431 552 F N 2.411 122.352 119.950 -0.015 0.000 2.427 552 F HA 0.664 5.191 4.527 0.001 0.000 0.348 552 F C 0.343 176.158 175.800 0.026 0.000 1.125 552 F CA -0.560 57.443 58.000 0.004 0.000 0.989 552 F CB 1.656 40.660 39.000 0.007 0.000 1.165 552 F HN 0.349 nan 8.300 nan 0.000 0.442 553 E N 4.838 125.150 120.200 0.187 0.000 2.260 553 E HA 0.248 4.599 4.350 0.000 0.000 0.266 553 E C -2.029 174.655 176.600 0.141 0.000 0.887 553 E CA -1.910 54.570 56.400 0.133 0.000 0.777 553 E CB 2.385 32.135 29.700 0.082 0.000 1.205 553 E HN 0.201 nan 8.360 nan 0.000 0.414 554 P HA -0.226 nan 4.420 nan 0.000 0.216 554 P C 1.237 178.596 177.300 0.098 0.000 1.154 554 P CA 1.614 64.779 63.100 0.108 0.000 0.865 554 P CB 0.308 32.058 31.700 0.083 0.000 0.789 555 G N 0.594 109.444 108.800 0.084 0.000 2.480 555 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 555 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 555 G C 1.614 176.562 174.900 0.080 0.000 1.200 555 G CA 0.801 45.944 45.100 0.071 0.000 0.782 555 G HN 0.243 nan 8.290 nan 0.000 0.554 556 N N 0.539 119.299 118.700 0.099 0.000 2.223 556 N HA -0.030 4.710 4.740 0.000 0.000 0.185 556 N C 2.254 177.865 175.510 0.170 0.000 1.016 556 N CA 0.773 53.899 53.050 0.126 0.000 0.863 556 N CB -0.079 38.489 38.487 0.136 0.000 0.983 556 N HN 0.375 nan 8.380 nan 0.000 0.429 557 I N 1.059 121.739 120.570 0.182 0.000 2.286 557 I HA -0.169 4.001 4.170 0.000 0.000 0.245 557 I C 2.407 178.603 176.117 0.132 0.000 1.104 557 I CA 0.621 62.039 61.300 0.197 0.000 1.397 557 I CB -0.275 37.858 38.000 0.221 0.000 1.072 557 I HN 0.023 nan 8.210 nan 0.000 0.417 558 A N 0.362 123.241 122.820 0.099 0.000 1.883 558 A HA -0.314 4.006 4.320 0.000 0.000 0.217 558 A C 2.323 179.919 177.584 0.021 0.000 1.186 558 A CA 2.085 54.157 52.037 0.059 0.000 0.624 558 A CB -0.835 18.194 19.000 0.048 0.000 0.822 558 A HN 0.511 nan 8.150 nan 0.000 0.444 559 Q N -1.976 117.834 119.800 0.017 0.000 2.096 559 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 559 Q C 1.932 177.888 176.000 -0.073 0.000 0.982 559 Q CA 2.080 57.855 55.803 -0.047 0.000 0.850 559 Q CB -0.300 28.418 28.738 -0.034 0.000 0.901 559 Q HN 0.788 nan 8.270 nan 0.000 0.422 560 W N 0.848 122.025 121.300 -0.205 0.000 2.355 560 W HA -0.138 4.522 4.660 0.001 0.000 0.309 560 W C 1.790 178.144 176.519 -0.275 0.000 1.206 560 W CA 1.563 58.709 57.345 -0.331 0.000 1.284 560 W CB -0.188 28.830 29.460 -0.737 0.000 1.145 560 W HN 0.152 nan 8.180 nan 0.000 0.502 561 I N 0.244 120.809 120.570 -0.009 0.000 2.226 561 I HA -0.332 3.838 4.170 0.000 0.000 0.245 561 I C 2.516 178.534 176.117 -0.166 0.000 1.100 561 I CA 1.421 62.690 61.300 -0.053 0.000 1.374 561 I CB -1.043 36.983 38.000 0.043 0.000 1.057 561 I HN 0.055 nan 8.210 nan 0.000 0.413 562 A N 0.901 123.632 122.820 -0.148 0.000 1.898 562 A HA -0.172 4.148 4.320 0.000 0.000 0.216 562 A C 2.415 179.867 177.584 -0.220 0.000 1.181 562 A CA 1.357 53.303 52.037 -0.150 0.000 0.620 562 A CB -0.456 18.465 19.000 -0.132 0.000 0.819 562 A HN 0.315 nan 8.150 nan 0.000 0.442 563 R N -0.796 119.514 120.500 -0.317 0.000 2.073 563 R HA -0.043 4.297 4.340 0.000 0.000 0.229 563 R C 1.614 177.674 176.300 -0.400 0.000 1.120 563 R CA 1.725 57.617 56.100 -0.346 0.000 0.967 563 R CB -0.288 29.787 30.300 -0.375 0.000 0.862 563 R HN 0.635 nan 8.270 nan 0.000 0.436 564 N N -0.581 117.733 118.700 -0.644 0.000 2.482 564 N HA 0.116 4.856 4.740 0.000 0.000 0.179 564 N C 0.362 175.597 175.510 -0.458 0.000 1.039 564 N CA 0.115 52.773 53.050 -0.654 0.000 0.884 564 N CB 0.377 38.169 38.487 -1.158 0.000 1.113 564 N HN -0.065 nan 8.380 nan 0.000 0.440 568 E N 2.742 122.932 120.200 -0.016 0.000 2.410 568 E HA 0.388 4.738 4.350 0.000 0.000 0.255 568 E C -0.033 176.576 176.600 0.015 0.000 1.194 568 E CA -0.231 56.180 56.400 0.019 0.000 0.955 568 E CB 0.266 29.969 29.700 0.004 0.000 0.988 568 E HN 0.550 nan 8.360 nan 0.000 0.461 569 H N -0.584 118.469 119.070 -0.029 0.000 2.667 569 H HA 0.558 5.114 4.556 0.000 0.000 0.353 569 H C -0.566 174.688 175.328 -0.123 0.000 1.072 569 H CA -0.570 55.391 56.048 -0.146 0.000 1.214 569 H CB 1.324 30.949 29.762 -0.227 0.000 1.600 569 H HN 0.532 nan 8.280 nan 0.000 0.527 570 A N 3.440 126.209 122.820 -0.085 0.000 2.790 570 A HA 0.148 4.469 4.320 0.000 0.000 0.225 570 A C 0.173 177.853 177.584 0.160 0.000 1.904 570 A CA -0.191 51.859 52.037 0.021 0.000 0.878 570 A CB -0.265 18.681 19.000 -0.089 0.000 1.774 570 A HN 0.688 nan 8.150 nan 0.000 0.714 571 Q N -0.812 119.042 119.800 0.091 0.000 2.286 571 Q HA 0.126 4.466 4.340 0.000 0.000 0.290 571 Q C -1.540 174.543 176.000 0.138 0.000 1.049 571 Q CA 0.772 56.657 55.803 0.137 0.000 0.923 571 Q CB 0.008 28.798 28.738 0.087 0.000 1.183 571 Q HN 0.415 nan 8.270 nan 0.000 0.383 572 W N 2.847 124.184 121.300 0.062 0.000 2.313 572 W HA 0.420 5.080 4.660 0.000 0.000 0.328 572 W C 0.400 176.931 176.519 0.021 0.000 1.197 572 W CA -0.184 57.158 57.345 -0.005 0.000 1.235 572 W CB 1.100 30.471 29.460 -0.149 0.000 1.158 572 W HN 0.777 nan 8.180 nan 0.000 0.578 576 Q N 0.420 120.307 119.800 0.145 0.000 2.079 576 Q HA 0.019 4.359 4.340 0.000 0.000 0.200 576 Q C 2.305 178.477 176.000 0.288 0.000 0.974 576 Q CA 1.725 57.658 55.803 0.216 0.000 0.840 576 Q CB -0.230 28.646 28.738 0.231 0.000 0.898 576 Q HN 0.749 nan 8.270 nan 0.000 0.430 577 A N 0.910 123.880 122.820 0.250 0.000 1.898 577 A HA -0.160 4.160 4.320 0.000 0.000 0.216 577 A C 2.052 179.672 177.584 0.060 0.000 1.181 577 A CA 1.064 53.166 52.037 0.107 0.000 0.620 577 A CB -0.601 18.407 19.000 0.013 0.000 0.819 577 A HN 0.290 nan 8.150 nan 0.000 0.442 578 I N -0.501 120.112 120.570 0.071 0.000 2.179 578 I HA -0.239 3.931 4.170 0.000 0.000 0.242 578 I C 2.626 178.786 176.117 0.072 0.000 1.088 578 I CA 1.826 63.161 61.300 0.058 0.000 1.357 578 I CB -0.743 37.288 38.000 0.053 0.000 1.051 578 I HN 0.254 nan 8.210 nan 0.000 0.409 579 T N 1.348 115.956 114.554 0.089 0.000 2.684 579 T HA -0.197 4.154 4.350 0.000 0.000 0.267 579 T C 1.851 176.614 174.700 0.104 0.000 1.036 579 T CA 1.467 63.621 62.100 0.091 0.000 1.148 579 T CB -0.404 68.522 68.868 0.096 0.000 0.863 579 T HN 0.183 nan 8.240 nan 0.000 0.436 580 L N 1.242 122.543 121.223 0.130 0.000 1.989 580 L HA -0.032 4.309 4.340 0.000 0.000 0.211 580 L C 2.195 179.114 176.870 0.083 0.000 1.071 580 L CA 1.708 56.622 54.840 0.124 0.000 0.749 580 L CB -0.877 41.266 42.059 0.140 0.000 0.890 580 L HN 0.263 nan 8.230 nan 0.000 0.431 581 L N -0.675 120.580 121.223 0.053 0.000 2.083 581 L HA -0.196 4.144 4.340 0.000 0.000 0.209 581 L C 2.675 179.641 176.870 0.161 0.000 1.083 581 L CA 1.144 56.043 54.840 0.099 0.000 0.752 581 L CB -1.101 41.003 42.059 0.076 0.000 0.899 581 L HN 0.439 nan 8.230 nan 0.000 0.433 582 A N 0.132 123.017 122.820 0.109 0.000 1.877 582 A HA -0.226 4.094 4.320 0.000 0.000 0.216 582 A C 1.949 179.585 177.584 0.087 0.000 1.186 582 A CA 1.955 54.045 52.037 0.088 0.000 0.620 582 A CB -0.515 18.525 19.000 0.067 0.000 0.822 582 A HN 0.343 nan 8.150 nan 0.000 0.443 583 D N -0.251 120.203 120.400 0.091 0.000 2.117 583 D HA -0.106 4.534 4.640 0.000 0.000 0.197 583 D C 2.059 178.420 176.300 0.102 0.000 0.987 583 D CA 1.464 55.517 54.000 0.088 0.000 0.829 583 D CB -0.433 40.421 40.800 0.091 0.000 0.961 583 D HN 0.218 nan 8.370 nan 0.000 0.460 584 V N 0.969 120.963 119.914 0.133 0.000 2.427 584 V HA -0.208 3.912 4.120 0.000 0.000 0.248 584 V C 2.272 178.453 176.094 0.145 0.000 1.051 584 V CA 1.530 63.930 62.300 0.168 0.000 1.048 584 V CB -0.425 31.531 31.823 0.222 0.000 0.666 584 V HN 0.146 nan 8.190 nan 0.000 0.456 585 E N -0.201 120.075 120.200 0.127 0.000 2.077 585 E HA -0.236 4.114 4.350 0.000 0.000 0.193 585 E C 2.461 179.059 176.600 -0.002 0.000 0.989 585 E CA 1.292 57.696 56.400 0.007 0.000 0.800 585 E CB -0.183 29.511 29.700 -0.010 0.000 0.746 585 E HN 0.430 nan 8.360 nan 0.000 0.452 586 R N 0.407 120.925 120.500 0.029 0.000 2.075 586 R HA -0.071 4.269 4.340 0.000 0.000 0.232 586 R C 1.950 178.268 176.300 0.031 0.000 1.126 586 R CA 1.081 57.196 56.100 0.024 0.000 0.963 586 R CB 0.012 30.332 30.300 0.034 0.000 0.858 586 R HN 0.189 nan 8.270 nan 0.000 0.435 587 L N -0.714 120.540 121.223 0.052 0.000 2.513 587 L HA 0.114 4.454 4.340 0.000 0.000 0.222 587 L C 0.455 177.367 176.870 0.069 0.000 1.096 587 L CA -0.124 54.752 54.840 0.061 0.000 0.857 587 L CB 0.881 42.986 42.059 0.077 0.000 1.026 587 L HN 0.231 nan 8.230 nan 0.000 0.469 588 C N 0.196 119.535 119.300 0.065 0.000 2.975 588 C HA 0.234 4.694 4.460 0.000 0.000 0.234 588 C C -0.706 174.275 174.990 -0.015 0.000 1.666 588 C CA -1.089 57.965 59.018 0.059 0.000 1.534 588 C CB -0.355 27.453 27.740 0.113 0.000 2.642 588 C HN 0.197 nan 8.230 nan 0.000 0.516 589 P HA -0.270 nan 4.420 nan 0.000 0.218 589 P C 1.439 178.671 177.300 -0.113 0.000 1.152 589 P CA 2.035 65.085 63.100 -0.084 0.000 0.857 589 P CB 0.232 31.899 31.700 -0.054 0.000 0.787 590 Q N -0.158 119.595 119.800 -0.079 0.000 2.124 590 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 590 Q C 2.427 178.336 176.000 -0.150 0.000 0.977 590 Q CA 1.309 57.057 55.803 -0.092 0.000 0.850 590 Q CB -1.501 27.207 28.738 -0.050 0.000 0.901 590 Q HN 0.205 nan 8.270 nan 0.000 0.429 591 L N 0.342 121.455 121.223 -0.184 0.000 2.079 591 L HA -0.182 4.159 4.340 0.000 0.000 0.210 591 L C 2.323 179.080 176.870 -0.187 0.000 1.081 591 L CA 0.954 55.651 54.840 -0.239 0.000 0.752 591 L CB -0.411 41.515 42.059 -0.222 0.000 0.896 591 L HN 0.215 nan 8.230 nan 0.000 0.433 592 V N 0.057 119.763 119.914 -0.347 0.000 2.237 592 V HA -0.318 3.802 4.120 0.000 0.000 0.245 592 V C 2.396 178.304 176.094 -0.310 0.000 1.046 592 V CA 1.992 63.922 62.300 -0.618 0.000 1.007 592 V CB -0.593 30.835 31.823 -0.659 0.000 0.638 592 V HN 0.449 nan 8.190 nan 0.000 0.445 593 K N 0.031 120.300 120.400 -0.217 0.000 2.103 593 K HA -0.108 4.212 4.320 0.000 0.000 0.207 593 K C 0.548 177.085 176.600 -0.106 0.000 1.048 593 K CA 1.635 57.838 56.287 -0.139 0.000 0.930 593 K CB -0.242 32.194 32.500 -0.108 0.000 0.716 593 K HN 0.481 nan 8.250 nan 0.000 0.444 594 T N 2.348 116.836 114.554 -0.110 0.000 3.296 594 T HA 0.171 4.521 4.350 0.000 0.000 0.333 594 T C -2.782 171.856 174.700 -0.104 0.000 1.280 594 T CA -1.312 60.737 62.100 -0.085 0.000 1.558 594 T CB 1.574 70.399 68.868 -0.070 0.000 0.929 594 T HN -0.005 nan 8.240 nan 0.000 0.596 595 P HA 0.304 nan 4.420 nan 0.000 0.282 595 P C -2.343 174.912 177.300 -0.075 0.000 1.274 595 P CA -1.266 61.794 63.100 -0.067 0.000 0.770 595 P CB 0.419 32.162 31.700 0.071 0.000 0.867 596 P HA 0.001 nan 4.420 nan 0.000 0.271 596 P C 1.228 178.516 177.300 -0.019 0.000 1.244 596 P CA 0.047 63.123 63.100 -0.039 0.000 0.793 596 P CB 0.382 32.086 31.700 0.006 0.000 0.984 597 G N 0.017 108.818 108.800 0.003 0.000 2.534 597 G HA2 -0.081 3.879 3.960 0.000 0.000 0.217 597 G HA3 -0.081 3.879 3.960 0.000 0.000 0.217 597 G C 1.427 176.328 174.900 0.002 0.000 1.128 597 G CA 0.632 45.732 45.100 -0.001 0.000 0.784 597 G HN 0.667 nan 8.290 nan 0.000 0.542 598 G N 0.018 108.831 108.800 0.023 0.000 2.777 598 G HA2 0.173 4.134 3.960 0.000 0.000 0.211 598 G HA3 0.173 4.134 3.960 0.000 0.000 0.211 598 G C 1.431 176.336 174.900 0.009 0.000 1.149 598 G CA 0.625 45.742 45.100 0.028 0.000 0.785 598 G HN 0.369 nan 8.290 nan 0.000 0.536 599 L N -0.671 120.542 121.223 -0.017 0.000 2.269 599 L HA 0.595 4.935 4.340 0.000 0.000 0.200 599 L C 0.392 177.180 176.870 -0.136 0.000 1.069 599 L CA 0.779 55.569 54.840 -0.083 0.000 0.804 599 L CB 0.174 42.148 42.059 -0.142 0.000 0.987 599 L HN 0.081 nan 8.230 nan 0.000 0.468 600 L N 0.124 121.288 121.223 -0.098 0.000 2.464 600 L HA 0.512 4.852 4.340 0.000 0.000 0.266 600 L C -1.648 175.191 176.870 -0.051 0.000 0.965 600 L CA -0.522 54.262 54.840 -0.094 0.000 0.833 600 L CB 1.507 43.516 42.059 -0.083 0.000 1.296 600 L HN 0.047 nan 8.230 nan 0.000 0.405 601 Q N 2.298 122.068 119.800 -0.051 0.000 2.394 601 Q HA 0.354 4.694 4.340 0.000 0.000 0.273 601 Q C -0.860 175.124 176.000 -0.027 0.000 1.089 601 Q CA -0.493 55.291 55.803 -0.032 0.000 0.812 601 Q CB 2.369 31.088 28.738 -0.032 0.000 1.353 601 Q HN 0.707 nan 8.270 nan 0.000 0.438 602 S N 0.708 116.399 115.700 -0.014 0.000 2.549 602 S HA 0.268 4.738 4.470 0.000 0.000 0.279 602 S C -0.325 174.271 174.600 -0.006 0.000 1.321 602 S CA -0.403 57.794 58.200 -0.005 0.000 1.054 602 S CB 0.257 63.459 63.200 0.004 0.000 0.899 602 S HN 0.337 nan 8.310 nan 0.000 0.497 603 V N 5.543 125.454 119.914 -0.005 0.000 2.311 603 V HA 0.247 4.367 4.120 0.000 0.000 0.275 603 V C 0.007 176.110 176.094 0.016 0.000 1.022 603 V CA -0.837 61.459 62.300 -0.006 0.000 0.830 603 V CB 1.015 32.824 31.823 -0.022 0.000 1.012 603 V HN 0.923 nan 8.190 nan 0.000 0.452 604 D N 3.832 124.252 120.400 0.033 0.000 2.371 604 D HA 0.209 4.849 4.640 0.000 0.000 0.256 604 D C 0.836 177.179 176.300 0.072 0.000 1.193 604 D CA 0.180 54.230 54.000 0.083 0.000 0.881 604 D CB 1.209 42.060 40.800 0.084 0.000 1.143 604 D HN 0.411 nan 8.370 nan 0.000 0.473 605 L N 2.998 124.257 121.223 0.061 0.000 2.354 605 L HA 0.001 4.341 4.340 0.000 0.000 0.212 605 L C 1.655 178.508 176.870 -0.029 0.000 1.091 605 L CA 0.018 54.846 54.840 -0.020 0.000 0.828 605 L CB -0.321 41.686 42.059 -0.087 0.000 0.973 605 L HN 0.555 nan 8.230 nan 0.000 0.461 606 H N 0.325 119.390 119.070 -0.009 0.000 2.330 606 H HA -0.201 4.355 4.556 0.001 0.000 0.290 606 H C -0.635 174.689 175.328 -0.007 0.000 1.111 606 H CA 2.327 58.370 56.048 -0.007 0.000 1.226 606 H CB -1.719 28.038 29.762 -0.007 0.000 1.355 606 H HN 0.261 nan 8.280 nan 0.000 0.485 607 P HA -0.164 nan 4.420 nan 0.000 0.215 607 P C 1.472 178.789 177.300 0.027 0.000 1.157 607 P CA 2.060 65.195 63.100 0.057 0.000 0.868 607 P CB -0.122 31.604 31.700 0.043 0.000 0.788 608 A N -0.738 122.090 122.820 0.013 0.000 1.877 608 A HA -0.181 4.139 4.320 0.000 0.000 0.216 608 A C 2.235 179.812 177.584 -0.011 0.000 1.186 608 A CA 1.504 53.539 52.037 -0.002 0.000 0.620 608 A CB -1.671 17.323 19.000 -0.010 0.000 0.822 608 A HN 0.085 nan 8.150 nan 0.000 0.443 609 I N -0.491 120.063 120.570 -0.027 0.000 2.163 609 I HA -0.313 3.857 4.170 0.000 0.000 0.243 609 I C 2.570 178.677 176.117 -0.016 0.000 1.085 609 I CA 2.077 63.354 61.300 -0.038 0.000 1.347 609 I CB -0.286 37.663 38.000 -0.084 0.000 1.044 609 I HN 0.398 nan 8.210 nan 0.000 0.408 610 K N 1.327 121.729 120.400 0.003 0.000 2.032 610 K HA -0.199 4.121 4.320 0.000 0.000 0.209 610 K C 2.175 178.780 176.600 0.008 0.000 1.048 610 K CA 1.676 57.971 56.287 0.014 0.000 0.927 610 K CB -0.217 32.303 32.500 0.033 0.000 0.712 610 K HN 0.290 nan 8.250 nan 0.000 0.441 611 A N 0.941 123.766 122.820 0.008 0.000 2.024 611 A HA -0.123 4.197 4.320 0.000 0.000 0.220 611 A C 2.066 179.650 177.584 0.000 0.000 1.164 611 A CA 1.327 53.367 52.037 0.005 0.000 0.643 611 A CB -0.538 18.465 19.000 0.005 0.000 0.806 611 A HN 0.357 nan 8.150 nan 0.000 0.451 612 L N -1.192 120.029 121.223 -0.004 0.000 2.095 612 L HA -0.139 4.201 4.340 0.000 0.000 0.204 612 L C 2.564 179.431 176.870 -0.005 0.000 1.080 612 L CA 1.423 56.260 54.840 -0.006 0.000 0.759 612 L CB -0.363 41.690 42.059 -0.011 0.000 0.914 612 L HN 0.364 nan 8.230 nan 0.000 0.439 613 K N -0.094 120.304 120.400 -0.004 0.000 1.980 613 K HA -0.050 4.270 4.320 0.000 0.000 0.208 613 K C 0.547 177.147 176.600 -0.000 0.000 1.043 613 K CA 0.554 56.840 56.287 -0.003 0.000 0.938 613 K CB -0.268 32.231 32.500 -0.002 0.000 0.724 613 K HN 0.130 nan 8.250 nan 0.000 0.438 614 D N 0.000 120.401 120.400 0.002 0.000 6.856 614 D HA 0.000 4.640 4.640 0.000 0.000 0.175 614 D CA 0.000 54.002 54.000 0.003 0.000 0.868 614 D CB 0.000 40.803 40.800 0.005 0.000 0.688 614 D HN 0.000 nan 8.370 nan 0.000 0.683