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 1l1o_1_C DATA FIRST_RESID 439 DATA SEQUENCE NTNWKTLYEV KSENLGQGDK PDYFSSVATV VYLRKENCMY QACPTQDCNK DATA SEQUENCE KVIDQQNGLY RCEKCDTEFP NFKYRMILSV NIADFQENQW VTCFQESAEA DATA SEQUENCE ILGQNAAYLG ELKDKNEQAF EEVFQNANFR SFIFRVRVKV ETYXXXXXIK DATA SEQUENCE ATVMDVKPVD YREYGRRLVM SIRRSALM 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 439 N HA 0.000 nan 4.740 nan 0.000 0.220 439 N C 0.000 175.537 175.510 0.045 0.000 1.280 439 N CA 0.000 53.096 53.050 0.078 0.000 0.885 439 N CB 0.000 38.540 38.487 0.089 0.000 1.341 440 T N 1.951 116.517 114.554 0.020 0.000 2.937 440 T HA 0.056 4.402 4.350 -0.007 0.000 0.316 440 T C 0.421 175.046 174.700 -0.124 0.000 1.079 440 T CA 0.346 62.347 62.100 -0.165 0.000 1.131 440 T CB -0.102 68.486 68.868 -0.467 0.000 1.000 440 T HN 0.347 nan 8.240 nan 0.000 0.549 441 N N 1.837 120.460 118.700 -0.128 0.000 3.259 441 N HA 0.106 4.842 4.740 -0.007 0.000 0.308 441 N C -0.901 174.662 175.510 0.088 0.000 1.334 441 N CA -0.482 52.584 53.050 0.026 0.000 1.202 441 N CB -0.268 38.274 38.487 0.092 0.000 1.485 441 N HN 0.507 nan 8.380 nan 0.000 0.549 442 W N 1.564 122.953 121.300 0.148 0.000 2.385 442 W HA 0.072 4.729 4.660 -0.006 0.000 0.336 442 W C 0.805 177.405 176.519 0.135 0.000 1.351 442 W CA -0.203 57.239 57.345 0.163 0.000 1.295 442 W CB 0.408 29.952 29.460 0.140 0.000 1.239 442 W HN 0.065 nan 8.180 nan 0.000 0.565 443 K N 1.051 121.690 120.400 0.398 0.000 2.439 443 K HA 0.584 4.900 4.320 -0.007 0.000 0.260 443 K C -0.271 176.374 176.600 0.074 0.000 1.032 443 K CA -0.849 55.508 56.287 0.116 0.000 0.882 443 K CB 1.627 34.005 32.500 -0.204 0.000 1.420 443 K HN 0.273 nan 8.250 nan 0.000 0.455 444 T N -1.680 112.850 114.554 -0.040 0.000 2.912 444 T HA 0.424 4.770 4.350 -0.007 0.000 0.288 444 T C 1.274 175.857 174.700 -0.195 0.000 1.030 444 T CA -0.899 61.174 62.100 -0.044 0.000 1.020 444 T CB 0.735 69.611 68.868 0.014 0.000 1.056 444 T HN 0.357 nan 8.240 nan 0.000 0.480 445 L N 0.253 121.362 121.223 -0.191 0.000 1.956 445 L HA -0.115 4.221 4.340 -0.007 0.000 0.216 445 L C 2.442 179.214 176.870 -0.164 0.000 1.073 445 L CA 1.966 56.682 54.840 -0.207 0.000 0.762 445 L CB -0.870 41.092 42.059 -0.162 0.000 0.889 445 L HN 0.794 nan 8.230 nan 0.000 0.433 446 Y N 0.869 121.041 120.300 -0.214 0.000 2.132 446 Y HA -0.383 4.164 4.550 -0.006 0.000 0.280 446 Y C 2.533 178.356 175.900 -0.129 0.000 1.193 446 Y CA 2.222 60.231 58.100 -0.152 0.000 1.157 446 Y CB -0.169 38.209 38.460 -0.136 0.000 0.966 446 Y HN 0.229 nan 8.280 nan 0.000 0.511 447 E N -0.880 119.306 120.200 -0.023 0.000 2.031 447 E HA -0.204 4.142 4.350 -0.007 0.000 0.193 447 E C 2.180 178.665 176.600 -0.193 0.000 0.994 447 E CA 1.900 58.259 56.400 -0.068 0.000 0.800 447 E CB -0.244 29.436 29.700 -0.033 0.000 0.752 447 E HN 0.347 nan 8.360 nan 0.000 0.447 448 V N 1.483 121.216 119.914 -0.302 0.000 2.332 448 V HA -0.313 3.803 4.120 -0.007 0.000 0.248 448 V C 2.084 178.051 176.094 -0.212 0.000 1.055 448 V CA 1.842 63.948 62.300 -0.323 0.000 1.038 448 V CB -0.504 31.005 31.823 -0.525 0.000 0.651 448 V HN 0.208 nan 8.190 nan 0.000 0.450 449 K N 0.019 120.273 120.400 -0.243 0.000 1.963 449 K HA -0.163 4.153 4.320 -0.007 0.000 0.216 449 K C 2.527 178.973 176.600 -0.257 0.000 1.045 449 K CA 1.645 57.794 56.287 -0.230 0.000 0.954 449 K CB -0.732 31.599 32.500 -0.281 0.000 0.732 449 K HN 0.312 nan 8.250 nan 0.000 0.442 450 S N 1.228 116.677 115.700 -0.419 0.000 2.406 450 S HA -0.257 4.209 4.470 -0.007 0.000 0.242 450 S C 1.746 176.250 174.600 -0.159 0.000 1.079 450 S CA 2.010 59.996 58.200 -0.357 0.000 1.133 450 S CB -0.317 62.623 63.200 -0.433 0.000 1.005 450 S HN 0.309 nan 8.310 nan 0.000 0.443 451 E N 0.336 120.464 120.200 -0.120 0.000 2.347 451 E HA 0.032 4.378 4.350 -0.007 0.000 0.196 451 E C 0.387 176.958 176.600 -0.049 0.000 1.008 451 E CA 0.202 56.566 56.400 -0.059 0.000 0.852 451 E CB -0.076 29.600 29.700 -0.040 0.000 0.783 451 E HN 0.461 nan 8.360 nan 0.000 0.505 452 N N 0.544 119.202 118.700 -0.069 0.000 2.814 452 N HA -0.140 4.596 4.740 -0.007 0.000 0.247 452 N C -1.278 174.221 175.510 -0.019 0.000 1.089 452 N CA 0.174 53.197 53.050 -0.045 0.000 0.682 452 N CB -0.922 37.546 38.487 -0.031 0.000 0.970 452 N HN 0.011 nan 8.380 nan 0.000 0.554 453 L N 0.903 122.117 121.223 -0.016 0.000 2.500 453 L HA 0.299 4.635 4.340 -0.007 0.000 0.272 453 L C 1.819 178.710 176.870 0.034 0.000 1.149 453 L CA 1.753 56.607 54.840 0.024 0.000 0.897 453 L CB 0.115 42.204 42.059 0.051 0.000 1.178 453 L HN 0.486 nan 8.230 nan 0.000 0.473 454 G N 1.697 110.517 108.800 0.032 0.000 2.179 454 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.220 454 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.220 454 G C 1.001 175.909 174.900 0.013 0.000 0.990 454 G CA 0.338 45.450 45.100 0.021 0.000 0.646 454 G HN 0.558 nan 8.290 nan 0.000 0.517 455 Q N 1.197 121.004 119.800 0.011 0.000 2.084 455 Q HA 0.070 4.406 4.340 -0.007 0.000 0.202 455 Q C 1.554 177.560 176.000 0.010 0.000 0.978 455 Q CA 2.301 58.108 55.803 0.007 0.000 0.844 455 Q CB -0.585 28.154 28.738 0.002 0.000 0.898 455 Q HN 0.836 nan 8.270 nan 0.000 0.426 456 G N -0.117 108.692 108.800 0.015 0.000 2.568 456 G HA2 0.193 4.149 3.960 -0.007 0.000 0.293 456 G HA3 0.193 4.149 3.960 -0.007 0.000 0.293 456 G C -0.000 174.911 174.900 0.020 0.000 1.347 456 G CA 0.071 45.181 45.100 0.016 0.000 1.039 456 G HN 0.239 nan 8.290 nan 0.000 0.523 457 D N 0.093 120.504 120.400 0.019 0.000 2.587 457 D HA -0.188 4.448 4.640 -0.007 0.000 0.487 457 D C 0.999 177.315 176.300 0.027 0.000 0.974 457 D CA 1.589 55.602 54.000 0.021 0.000 1.412 457 D CB -0.240 40.573 40.800 0.022 0.000 1.100 457 D HN 0.387 nan 8.370 nan 0.000 0.439 458 K N 1.075 121.498 120.400 0.038 0.000 2.109 458 K HA 0.349 4.665 4.320 -0.007 0.000 0.243 458 K C -2.056 174.583 176.600 0.064 0.000 1.006 458 K CA -1.393 54.927 56.287 0.054 0.000 0.917 458 K CB 0.747 33.286 32.500 0.066 0.000 1.081 458 K HN 0.136 nan 8.250 nan 0.000 0.468 459 P HA 0.066 nan 4.420 nan 0.000 0.280 459 P C -1.045 176.316 177.300 0.102 0.000 1.278 459 P CA -0.012 63.110 63.100 0.038 0.000 0.787 459 P CB 0.410 32.089 31.700 -0.035 0.000 1.163 460 D N -2.137 118.279 120.400 0.027 0.000 2.819 460 D HA 0.457 5.093 4.640 -0.007 0.000 0.232 460 D C -1.155 175.188 176.300 0.070 0.000 1.160 460 D CA -0.093 53.995 54.000 0.147 0.000 0.858 460 D CB 0.890 41.761 40.800 0.118 0.000 1.610 460 D HN 0.194 nan 8.370 nan 0.000 0.481 461 Y N 1.357 121.686 120.300 0.048 0.000 2.393 461 Y HA 0.622 5.168 4.550 -0.007 0.000 0.341 461 Y C -0.488 175.456 175.900 0.072 0.000 0.988 461 Y CA -1.222 56.876 58.100 -0.004 0.000 1.078 461 Y CB 1.110 39.542 38.460 -0.047 0.000 1.203 461 Y HN 0.340 nan 8.280 nan 0.000 0.453 462 F N -1.097 118.896 119.950 0.072 0.000 2.664 462 F HA 0.900 5.423 4.527 -0.007 0.000 0.317 462 F C -1.194 174.587 175.800 -0.032 0.000 1.108 462 F CA -1.408 56.605 58.000 0.020 0.000 0.957 462 F CB 1.605 40.621 39.000 0.025 0.000 1.365 462 F HN 0.238 nan 8.300 nan 0.000 0.475 463 S N 1.169 117.083 115.700 0.358 0.000 2.536 463 S HA 0.788 5.254 4.470 -0.007 0.000 0.287 463 S C -1.266 173.624 174.600 0.483 0.000 1.101 463 S CA -0.628 57.621 58.200 0.082 0.000 0.950 463 S CB 1.695 64.554 63.200 -0.569 0.000 1.056 463 S HN 0.912 nan 8.310 nan 0.000 0.481 464 S N 1.284 117.271 115.700 0.477 0.000 2.565 464 S HA 0.684 5.150 4.470 -0.007 0.000 0.269 464 S C -1.562 173.305 174.600 0.445 0.000 1.153 464 S CA -0.486 58.056 58.200 0.569 0.000 0.835 464 S CB 1.081 64.565 63.200 0.473 0.000 1.122 464 S HN 0.435 nan 8.310 nan 0.000 0.462 465 V N 2.144 122.243 119.914 0.310 0.000 2.532 465 V HA 0.955 5.071 4.120 -0.007 0.000 0.295 465 V C 0.416 176.555 176.094 0.077 0.000 1.041 465 V CA 0.136 62.507 62.300 0.118 0.000 0.926 465 V CB 0.891 32.554 31.823 -0.266 0.000 0.992 465 V HN 1.157 nan 8.190 nan 0.000 0.457 466 A N 3.060 125.916 122.820 0.061 0.000 2.610 466 A HA 0.833 5.149 4.320 -0.007 0.000 0.291 466 A C -0.568 177.031 177.584 0.025 0.000 1.086 466 A CA -0.637 51.380 52.037 -0.032 0.000 0.677 466 A CB 1.844 20.703 19.000 -0.236 0.000 1.278 466 A HN 0.650 nan 8.150 nan 0.000 0.414 467 T N 0.812 115.364 114.554 -0.003 0.000 2.824 467 T HA 0.535 4.881 4.350 -0.007 0.000 0.280 467 T C -0.206 174.478 174.700 -0.028 0.000 0.995 467 T CA -0.464 61.652 62.100 0.026 0.000 1.009 467 T CB 1.400 70.308 68.868 0.067 0.000 0.955 467 T HN 0.642 nan 8.240 nan 0.000 0.452 468 V N 3.688 123.617 119.914 0.026 0.000 2.508 468 V HA 0.084 4.200 4.120 -0.007 0.000 0.281 468 V C 1.055 176.958 176.094 -0.317 0.000 1.041 468 V CA 0.024 62.286 62.300 -0.063 0.000 1.016 468 V CB 1.125 32.986 31.823 0.064 0.000 0.984 468 V HN 0.844 nan 8.190 nan 0.000 0.478 469 V N 5.058 124.754 119.914 -0.363 0.000 3.565 469 V HA 0.265 4.381 4.120 -0.007 0.000 0.260 469 V C -0.138 175.707 176.094 -0.415 0.000 1.231 469 V CA 0.526 62.513 62.300 -0.521 0.000 1.100 469 V CB -0.013 31.658 31.823 -0.254 0.000 0.807 469 V HN 0.832 nan 8.190 nan 0.000 0.454 470 Y N -0.788 119.293 120.300 -0.366 0.000 2.521 470 Y HA 0.543 5.089 4.550 -0.007 0.000 0.326 470 Y C -1.713 174.168 175.900 -0.032 0.000 1.176 470 Y CA -1.206 56.794 58.100 -0.167 0.000 1.079 470 Y CB 1.401 39.815 38.460 -0.076 0.000 1.341 470 Y HN -0.092 nan 8.280 nan 0.000 0.456 471 L N 6.184 127.138 121.223 -0.448 0.000 2.376 471 L HA 0.606 4.942 4.340 -0.007 0.000 0.275 471 L C -0.547 176.451 176.870 0.213 0.000 0.987 471 L CA -0.928 53.924 54.840 0.021 0.000 0.828 471 L CB 1.918 43.921 42.059 -0.093 0.000 1.249 471 L HN 0.547 nan 8.230 nan 0.000 0.409 472 R N 2.145 122.970 120.500 0.541 0.000 2.316 472 R HA 0.071 4.407 4.340 -0.007 0.000 0.314 472 R C 0.632 177.105 176.300 0.288 0.000 1.069 472 R CA -0.467 55.916 56.100 0.472 0.000 0.959 472 R CB 1.095 31.594 30.300 0.332 0.000 0.987 472 R HN 0.502 nan 8.270 nan 0.000 0.446 473 K N 2.497 122.905 120.400 0.013 0.000 2.418 473 K HA -0.090 4.226 4.320 -0.007 0.000 0.195 473 K C 0.998 177.574 176.600 -0.041 0.000 1.035 473 K CA 0.888 56.954 56.287 -0.369 0.000 1.003 473 K CB 0.090 32.188 32.500 -0.670 0.000 0.793 473 K HN 0.646 nan 8.250 nan 0.000 0.494 474 E N 2.137 122.364 120.200 0.046 0.000 1.994 474 E HA -0.219 4.127 4.350 -0.007 0.000 0.197 474 E C 1.301 177.950 176.600 0.082 0.000 0.982 474 E CA 1.167 57.603 56.400 0.060 0.000 0.855 474 E CB -0.791 28.943 29.700 0.058 0.000 0.806 474 E HN 0.374 nan 8.360 nan 0.000 0.495 475 N N 2.001 120.757 118.700 0.092 0.000 2.585 475 N HA -0.137 4.599 4.740 -0.007 0.000 0.188 475 N C 2.086 177.675 175.510 0.132 0.000 1.102 475 N CA 1.337 54.454 53.050 0.111 0.000 0.920 475 N CB -1.017 37.531 38.487 0.102 0.000 0.963 475 N HN 0.585 nan 8.380 nan 0.000 0.447 476 C N -0.940 118.447 119.300 0.146 0.000 2.396 476 C HA -0.016 4.440 4.460 -0.007 0.000 0.288 476 C C 1.142 176.195 174.990 0.106 0.000 1.253 476 C CA 0.028 59.146 59.018 0.167 0.000 1.834 476 C CB -1.432 26.491 27.740 0.306 0.000 2.035 476 C HN 0.411 nan 8.230 nan 0.000 0.514 477 M N -0.043 119.618 119.600 0.102 0.000 2.457 477 M HA 0.581 5.057 4.480 -0.007 0.000 0.300 477 M C -0.878 175.536 176.300 0.191 0.000 1.141 477 M CA -0.473 54.867 55.300 0.067 0.000 0.901 477 M CB 2.535 35.136 32.600 0.002 0.000 1.687 477 M HN 0.396 nan 8.290 nan 0.000 0.449 478 Y N -0.361 120.025 120.300 0.142 0.000 2.605 478 Y HA 0.559 5.105 4.550 -0.006 0.000 0.343 478 Y C -1.237 174.658 175.900 -0.008 0.000 1.036 478 Y CA -1.712 56.446 58.100 0.095 0.000 1.065 478 Y CB 0.992 39.498 38.460 0.076 0.000 1.288 478 Y HN 0.634 nan 8.280 nan 0.000 0.481 479 Q N 2.023 122.010 119.800 0.312 0.000 2.323 479 Q HA 0.629 4.965 4.340 -0.007 0.000 0.257 479 Q C -0.700 175.339 176.000 0.065 0.000 1.022 479 Q CA -0.313 55.469 55.803 -0.034 0.000 0.919 479 Q CB 1.056 29.946 28.738 0.253 0.000 1.220 479 Q HN 0.779 nan 8.270 nan 0.000 0.427 480 A N 2.287 125.075 122.820 -0.054 0.000 2.305 480 A HA 0.265 4.581 4.320 -0.007 0.000 0.322 480 A C -0.060 177.518 177.584 -0.011 0.000 1.187 480 A CA -0.703 51.397 52.037 0.104 0.000 0.825 480 A CB 0.911 20.040 19.000 0.215 0.000 1.164 480 A HN 0.959 nan 8.150 nan 0.000 0.498 481 C N 4.600 123.908 119.300 0.012 0.000 2.494 481 C HA 0.162 4.618 4.460 -0.007 0.000 0.399 481 C C -0.589 174.328 174.990 -0.122 0.000 1.388 481 C CA -0.071 58.939 59.018 -0.013 0.000 1.657 481 C CB 0.091 27.841 27.740 0.015 0.000 2.585 481 C HN 0.721 nan 8.230 nan 0.000 0.601 482 P HA 0.065 nan 4.420 nan 0.000 0.251 482 P C 0.452 177.550 177.300 -0.337 0.000 1.223 482 P CA 0.431 63.341 63.100 -0.316 0.000 0.796 482 P CB -0.353 31.099 31.700 -0.412 0.000 1.068 483 T N -1.563 112.771 114.554 -0.366 0.000 2.932 483 T HA 0.052 4.398 4.350 -0.007 0.000 0.312 483 T C 0.533 175.174 174.700 -0.098 0.000 1.071 483 T CA -0.503 61.470 62.100 -0.211 0.000 1.128 483 T CB 0.225 69.046 68.868 -0.079 0.000 0.984 483 T HN -0.105 nan 8.240 nan 0.000 0.549 484 Q N 1.339 121.101 119.800 -0.064 0.000 2.262 484 Q HA -0.005 4.331 4.340 -0.007 0.000 0.298 484 Q C 0.553 176.537 176.000 -0.025 0.000 1.083 484 Q CA 1.010 56.791 55.803 -0.038 0.000 0.962 484 Q CB -0.570 28.155 28.738 -0.021 0.000 1.104 484 Q HN 1.000 nan 8.270 nan 0.000 0.376 485 D N 0.098 120.482 120.400 -0.026 0.000 3.006 485 D HA -0.222 4.414 4.640 -0.007 0.000 0.208 485 D C -0.404 175.886 176.300 -0.017 0.000 1.116 485 D CA 1.281 55.269 54.000 -0.020 0.000 0.998 485 D CB -0.869 39.921 40.800 -0.017 0.000 1.124 485 D HN 0.619 nan 8.370 nan 0.000 0.413 486 C N 0.161 119.451 119.300 -0.016 0.000 2.370 486 C HA 0.564 5.020 4.460 -0.007 0.000 0.354 486 C C 0.870 175.862 174.990 0.002 0.000 1.218 486 C CA -0.494 58.520 59.018 -0.005 0.000 2.154 486 C CB 0.666 28.410 27.740 0.007 0.000 2.391 486 C HN 0.293 nan 8.230 nan 0.000 0.540 487 N N 1.974 120.682 118.700 0.013 0.000 2.143 487 N HA 0.087 4.823 4.740 -0.007 0.000 0.229 487 N C -0.375 175.149 175.510 0.023 0.000 1.294 487 N CA -0.328 52.762 53.050 0.067 0.000 0.883 487 N CB 0.238 38.783 38.487 0.098 0.000 1.148 487 N HN 0.616 nan 8.380 nan 0.000 0.511 488 K N 2.492 122.872 120.400 -0.032 0.000 2.508 488 K HA -0.065 4.251 4.320 -0.007 0.000 0.273 488 K C 0.325 176.806 176.600 -0.198 0.000 0.964 488 K CA 0.365 56.593 56.287 -0.098 0.000 0.948 488 K CB 0.484 32.960 32.500 -0.039 0.000 0.917 488 K HN -0.068 nan 8.250 nan 0.000 0.512 489 K N 3.287 123.507 120.400 -0.300 0.000 2.285 489 K HA 0.171 4.487 4.320 -0.007 0.000 0.286 489 K C -0.553 175.986 176.600 -0.101 0.000 1.072 489 K CA -0.699 55.373 56.287 -0.359 0.000 0.913 489 K CB 0.345 32.599 32.500 -0.410 0.000 1.067 489 K HN 0.483 nan 8.250 nan 0.000 0.479 490 V N 3.613 123.520 119.914 -0.010 0.000 2.637 490 V HA 0.249 4.365 4.120 -0.007 0.000 0.296 490 V C 0.243 176.418 176.094 0.135 0.000 1.046 490 V CA -0.450 61.916 62.300 0.108 0.000 1.066 490 V CB 0.405 32.340 31.823 0.186 0.000 0.968 490 V HN 0.616 nan 8.190 nan 0.000 0.483 491 I N 3.443 124.100 120.570 0.145 0.000 2.395 491 I HA 0.232 4.398 4.170 -0.007 0.000 0.289 491 I C 0.208 176.441 176.117 0.193 0.000 1.023 491 I CA -0.082 61.295 61.300 0.129 0.000 1.350 491 I CB 1.018 39.061 38.000 0.072 0.000 1.409 491 I HN 0.722 nan 8.210 nan 0.000 0.507 492 D N 7.008 127.515 120.400 0.179 0.000 2.374 492 D HA 0.024 4.660 4.640 -0.007 0.000 0.240 492 D C -0.305 175.998 176.300 0.005 0.000 1.229 492 D CA -0.097 54.001 54.000 0.163 0.000 0.895 492 D CB 0.534 41.440 40.800 0.176 0.000 1.046 492 D HN 0.262 nan 8.370 nan 0.000 0.498 493 Q N 3.434 123.182 119.800 -0.085 0.000 2.389 493 Q HA 0.055 4.391 4.340 -0.007 0.000 0.244 493 Q C 0.894 176.794 176.000 -0.166 0.000 1.056 493 Q CA -0.098 55.642 55.803 -0.104 0.000 0.908 493 Q CB 1.058 29.727 28.738 -0.114 0.000 1.273 493 Q HN 0.576 nan 8.270 nan 0.000 0.471 494 Q N 1.020 120.754 119.800 -0.110 0.000 2.534 494 Q HA -0.187 4.149 4.340 -0.007 0.000 0.218 494 Q C 0.747 176.664 176.000 -0.138 0.000 0.989 494 Q CA 0.651 56.387 55.803 -0.112 0.000 0.903 494 Q CB 0.000 28.700 28.738 -0.064 0.000 0.942 494 Q HN 0.436 nan 8.270 nan 0.000 0.501 495 N N 0.219 118.830 118.700 -0.148 0.000 2.683 495 N HA -0.023 4.713 4.740 -0.007 0.000 0.256 495 N C 0.524 175.919 175.510 -0.190 0.000 1.270 495 N CA 0.686 53.652 53.050 -0.140 0.000 0.954 495 N CB -0.142 38.276 38.487 -0.116 0.000 1.289 495 N HN 0.441 nan 8.380 nan 0.000 0.508 496 G N 0.258 108.913 108.800 -0.242 0.000 2.216 496 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.269 496 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.269 496 G C 0.140 174.788 174.900 -0.419 0.000 0.981 496 G CA 0.634 45.559 45.100 -0.291 0.000 0.658 496 G HN 0.403 nan 8.290 nan 0.000 0.539 497 L N -1.362 119.582 121.223 -0.465 0.000 2.319 497 L HA 0.700 5.036 4.340 -0.007 0.000 0.267 497 L C -0.385 176.131 176.870 -0.590 0.000 1.011 497 L CA -1.389 53.199 54.840 -0.420 0.000 0.818 497 L CB 1.781 43.719 42.059 -0.201 0.000 1.316 497 L HN 0.084 nan 8.230 nan 0.000 0.432 498 Y N 0.684 120.984 120.300 0.000 0.000 2.332 498 Y HA 0.394 4.940 4.550 -0.006 0.000 0.326 498 Y C -0.174 175.786 175.900 0.100 0.000 0.978 498 Y CA -0.781 57.346 58.100 0.043 0.000 1.205 498 Y CB 1.734 40.231 38.460 0.062 0.000 1.131 498 Y HN 0.407 nan 8.280 nan 0.000 0.462 499 R N 3.047 123.662 120.500 0.192 0.000 2.235 499 R HA 0.357 4.693 4.340 -0.007 0.000 0.338 499 R C -1.077 175.303 176.300 0.134 0.000 1.087 499 R CA -0.299 55.862 56.100 0.102 0.000 0.948 499 R CB 0.088 30.406 30.300 0.030 0.000 1.099 499 R HN 0.764 nan 8.270 nan 0.000 0.483 500 C N 6.067 125.474 119.300 0.180 0.000 2.289 500 C HA 0.239 4.695 4.460 -0.007 0.000 0.340 500 C C 1.246 176.284 174.990 0.079 0.000 1.152 500 C CA -0.621 58.491 59.018 0.156 0.000 1.650 500 C CB -0.349 27.537 27.740 0.244 0.000 2.203 500 C HN 0.905 nan 8.230 nan 0.000 0.511 501 E N 2.796 123.023 120.200 0.045 0.000 2.219 501 E HA -0.213 4.133 4.350 -0.007 0.000 0.198 501 E C 1.944 178.556 176.600 0.019 0.000 0.998 501 E CA 1.124 57.537 56.400 0.021 0.000 0.818 501 E CB -0.037 29.669 29.700 0.010 0.000 0.741 501 E HN 0.853 nan 8.360 nan 0.000 0.477 502 K N 0.578 120.994 120.400 0.027 0.000 1.973 502 K HA -0.107 4.209 4.320 -0.007 0.000 0.210 502 K C 1.804 178.423 176.600 0.032 0.000 1.045 502 K CA 1.718 58.018 56.287 0.022 0.000 0.937 502 K CB -0.030 32.481 32.500 0.018 0.000 0.721 502 K HN 0.238 nan 8.250 nan 0.000 0.438 503 C N 1.815 121.151 119.300 0.059 0.000 2.524 503 C HA 0.198 4.654 4.460 -0.007 0.000 0.301 503 C C 0.043 175.055 174.990 0.038 0.000 1.296 503 C CA -0.767 58.290 59.018 0.064 0.000 1.683 503 C CB -1.654 26.155 27.740 0.116 0.000 1.764 503 C HN 0.638 nan 8.230 nan 0.000 0.597 504 D N 2.543 122.953 120.400 0.017 0.000 2.982 504 D HA -0.159 4.477 4.640 -0.007 0.000 0.207 504 D C 0.412 176.673 176.300 -0.066 0.000 1.258 504 D CA 1.609 55.598 54.000 -0.018 0.000 0.758 504 D CB -0.509 40.279 40.800 -0.019 0.000 0.886 504 D HN 0.825 nan 8.370 nan 0.000 0.389 505 T N -0.418 114.063 114.554 -0.121 0.000 2.816 505 T HA 0.717 5.063 4.350 -0.007 0.000 0.299 505 T C -0.500 173.902 174.700 -0.496 0.000 1.230 505 T CA -1.148 60.753 62.100 -0.332 0.000 1.007 505 T CB 2.050 70.662 68.868 -0.426 0.000 1.289 505 T HN 0.114 nan 8.240 nan 0.000 0.508 506 E N -0.168 119.588 120.200 -0.740 0.000 2.317 506 E HA 0.711 5.057 4.350 -0.007 0.000 0.270 506 E C -1.568 174.544 176.600 -0.814 0.000 0.885 506 E CA -0.748 55.320 56.400 -0.553 0.000 0.760 506 E CB 2.173 31.717 29.700 -0.259 0.000 1.227 506 E HN 0.589 nan 8.360 nan 0.000 0.434 507 F N 0.218 120.201 119.950 0.056 0.000 2.745 507 F HA 0.343 4.866 4.527 -0.006 0.000 0.316 507 F C -1.986 173.861 175.800 0.078 0.000 1.155 507 F CA -1.402 56.638 58.000 0.066 0.000 0.937 507 F CB 1.150 40.208 39.000 0.097 0.000 1.361 507 F HN 0.237 nan 8.300 nan 0.000 0.472 508 P HA 0.030 nan 4.420 nan 0.000 0.212 508 P C -0.392 177.081 177.300 0.289 0.000 1.131 508 P CA 0.624 63.827 63.100 0.172 0.000 0.901 508 P CB 0.094 31.853 31.700 0.099 0.000 0.788 509 N N 0.514 119.350 118.700 0.227 0.000 2.273 509 N HA -0.067 4.669 4.740 -0.007 0.000 0.227 509 N C -0.482 175.146 175.510 0.198 0.000 1.292 509 N CA 0.206 53.358 53.050 0.171 0.000 0.875 509 N CB -0.261 38.281 38.487 0.091 0.000 1.105 509 N HN 0.115 nan 8.380 nan 0.000 0.434 510 F N -1.210 118.681 119.950 -0.098 0.000 2.618 510 F HA 0.537 5.060 4.527 -0.006 0.000 0.332 510 F C -0.274 175.380 175.800 -0.244 0.000 1.061 510 F CA -1.435 56.398 58.000 -0.279 0.000 0.974 510 F CB 1.913 40.690 39.000 -0.371 0.000 1.310 510 F HN 0.436 nan 8.300 nan 0.000 0.491 511 K N 2.285 122.430 120.400 -0.425 0.000 2.553 511 K HA 0.324 4.640 4.320 -0.007 0.000 0.250 511 K C -2.224 174.027 176.600 -0.580 0.000 0.953 511 K CA -0.396 55.668 56.287 -0.372 0.000 0.800 511 K CB 1.015 33.412 32.500 -0.172 0.000 1.243 511 K HN 0.533 nan 8.250 nan 0.000 0.435 512 Y N 3.001 123.092 120.300 -0.348 0.000 2.320 512 Y HA 0.529 5.075 4.550 -0.006 0.000 0.334 512 Y C 0.241 175.985 175.900 -0.261 0.000 1.055 512 Y CA -0.677 57.224 58.100 -0.331 0.000 1.143 512 Y CB 1.530 39.836 38.460 -0.257 0.000 1.193 512 Y HN 0.237 nan 8.280 nan 0.000 0.477 513 R N 4.186 124.597 120.500 -0.149 0.000 2.533 513 R HA 0.353 4.689 4.340 -0.007 0.000 0.288 513 R C -1.117 174.858 176.300 -0.542 0.000 1.039 513 R CA -1.003 54.853 56.100 -0.408 0.000 0.909 513 R CB 1.718 31.665 30.300 -0.588 0.000 1.195 513 R HN 0.596 nan 8.270 nan 0.000 0.438 514 M N 3.294 122.732 119.600 -0.269 0.000 2.245 514 M HA 0.207 4.683 4.480 -0.007 0.000 0.344 514 M C 0.419 176.643 176.300 -0.126 0.000 1.170 514 M CA 0.470 55.673 55.300 -0.161 0.000 1.135 514 M CB 0.277 32.821 32.600 -0.093 0.000 1.574 514 M HN 0.666 nan 8.290 nan 0.000 0.452 515 I N 4.173 124.711 120.570 -0.054 0.000 2.889 515 I HA 0.100 4.267 4.170 -0.007 0.000 0.300 515 I C -1.216 174.898 176.117 -0.006 0.000 1.589 515 I CA -0.442 60.862 61.300 0.007 0.000 0.784 515 I CB 0.486 38.578 38.000 0.154 0.000 2.018 515 I HN 0.390 nan 8.210 nan 0.000 0.601 516 L N 3.389 124.589 121.223 -0.039 0.000 2.485 516 L HA 0.277 4.613 4.340 -0.007 0.000 0.279 516 L C 0.489 177.369 176.870 0.017 0.000 1.124 516 L CA 0.622 55.469 54.840 0.012 0.000 0.888 516 L CB 0.594 42.634 42.059 -0.031 0.000 1.217 516 L HN 0.457 nan 8.230 nan 0.000 0.464 517 S N 4.984 120.746 115.700 0.104 0.000 2.499 517 S HA 0.630 5.096 4.470 -0.007 0.000 0.275 517 S C -0.354 174.449 174.600 0.338 0.000 1.257 517 S CA -0.523 57.780 58.200 0.172 0.000 1.050 517 S CB 0.403 63.676 63.200 0.121 0.000 0.937 517 S HN 0.482 nan 8.310 nan 0.000 0.490 518 V N 4.801 124.942 119.914 0.378 0.000 3.078 518 V HA 0.497 4.613 4.120 -0.007 0.000 0.311 518 V C -0.249 175.874 176.094 0.048 0.000 1.138 518 V CA -1.117 61.359 62.300 0.295 0.000 1.007 518 V CB 2.218 34.100 31.823 0.099 0.000 1.045 518 V HN 0.954 nan 8.190 nan 0.000 0.432 519 N N 2.415 120.907 118.700 -0.348 0.000 2.446 519 N HA 0.631 5.367 4.740 -0.007 0.000 0.265 519 N C -0.960 174.289 175.510 -0.435 0.000 0.975 519 N CA -0.507 52.049 53.050 -0.824 0.000 0.928 519 N CB 1.187 38.821 38.487 -1.421 0.000 1.160 519 N HN 0.755 nan 8.380 nan 0.000 0.495 520 I N 0.624 120.956 120.570 -0.396 0.000 2.412 520 I HA 0.853 5.019 4.170 -0.007 0.000 0.296 520 I C -0.713 175.225 176.117 -0.299 0.000 0.987 520 I CA -0.811 60.285 61.300 -0.340 0.000 1.180 520 I CB 1.909 39.587 38.000 -0.537 0.000 1.340 520 I HN 0.333 nan 8.210 nan 0.000 0.455 521 A N 4.097 126.788 122.820 -0.214 0.000 2.475 521 A HA 0.742 5.058 4.320 -0.007 0.000 0.301 521 A C -1.221 176.306 177.584 -0.094 0.000 1.059 521 A CA -0.528 51.415 52.037 -0.157 0.000 0.710 521 A CB 1.709 20.634 19.000 -0.125 0.000 1.288 521 A HN 0.895 nan 8.150 nan 0.000 0.408 522 D N -0.443 119.888 120.400 -0.114 0.000 2.668 522 D HA 0.390 5.026 4.640 -0.007 0.000 0.249 522 D C 0.603 176.854 176.300 -0.081 0.000 1.150 522 D CA -0.267 53.690 54.000 -0.073 0.000 1.090 522 D CB -0.317 40.397 40.800 -0.143 0.000 1.244 522 D HN 0.518 nan 8.370 nan 0.000 0.636 523 F N -1.903 118.071 119.950 0.040 0.000 2.699 523 F HA 0.193 4.717 4.527 -0.006 0.000 0.298 523 F C 1.815 177.623 175.800 0.014 0.000 1.154 523 F CA 0.573 58.590 58.000 0.028 0.000 1.457 523 F CB -0.237 38.780 39.000 0.028 0.000 1.106 523 F HN 0.349 nan 8.300 nan 0.000 0.585 524 Q N -0.727 118.710 119.800 -0.604 0.000 2.459 524 Q HA 0.237 4.573 4.340 -0.007 0.000 0.260 524 Q C 0.265 176.153 176.000 -0.187 0.000 0.828 524 Q CA 0.061 55.642 55.803 -0.370 0.000 0.987 524 Q CB 0.743 29.120 28.738 -0.602 0.000 1.216 524 Q HN 0.399 nan 8.270 nan 0.000 0.558 525 E N 0.407 120.475 120.200 -0.220 0.000 2.446 525 E HA 0.268 4.614 4.350 -0.007 0.000 0.269 525 E C -1.368 175.146 176.600 -0.144 0.000 0.977 525 E CA -0.731 55.594 56.400 -0.125 0.000 0.854 525 E CB 1.704 31.352 29.700 -0.086 0.000 1.545 525 E HN 0.311 nan 8.360 nan 0.000 0.448 526 N N 0.495 119.112 118.700 -0.138 0.000 2.509 526 N HA 0.412 5.148 4.740 -0.007 0.000 0.280 526 N C -1.287 174.108 175.510 -0.192 0.000 1.306 526 N CA -0.528 52.404 53.050 -0.196 0.000 0.782 526 N CB 2.604 40.947 38.487 -0.239 0.000 1.493 526 N HN 0.284 nan 8.380 nan 0.000 0.498 527 Q N 0.183 119.829 119.800 -0.257 0.000 2.281 527 Q HA 0.360 4.696 4.340 -0.007 0.000 0.263 527 Q C -2.270 173.605 176.000 -0.208 0.000 0.989 527 Q CA -0.256 55.450 55.803 -0.160 0.000 0.852 527 Q CB 1.175 29.874 28.738 -0.064 0.000 1.337 527 Q HN 0.665 nan 8.270 nan 0.000 0.418 528 W N 4.824 126.108 121.300 -0.026 0.000 2.388 528 W HA 0.518 5.175 4.660 -0.006 0.000 0.308 528 W C -0.048 176.455 176.519 -0.025 0.000 1.263 528 W CA -0.375 56.958 57.345 -0.020 0.000 1.286 528 W CB 0.939 30.390 29.460 -0.014 0.000 1.294 528 W HN 0.483 nan 8.180 nan 0.000 0.493 529 V N 1.443 121.477 119.914 0.200 0.000 2.769 529 V HA 0.772 4.888 4.120 -0.007 0.000 0.312 529 V C -0.059 176.074 176.094 0.064 0.000 1.061 529 V CA -0.966 61.389 62.300 0.091 0.000 0.931 529 V CB 1.308 33.146 31.823 0.025 0.000 1.010 529 V HN 0.442 nan 8.190 nan 0.000 0.433 530 T N 0.601 115.126 114.554 -0.049 0.000 2.902 530 T HA 0.656 5.002 4.350 -0.007 0.000 0.283 530 T C -0.370 174.124 174.700 -0.344 0.000 1.009 530 T CA -0.467 61.525 62.100 -0.179 0.000 1.051 530 T CB 0.993 69.719 68.868 -0.237 0.000 0.999 530 T HN 1.139 nan 8.240 nan 0.000 0.474 531 C N 4.195 123.255 119.300 -0.400 0.000 2.407 531 C HA 0.553 5.009 4.460 -0.007 0.000 0.328 531 C C 0.230 174.966 174.990 -0.424 0.000 1.137 531 C CA -1.296 57.490 59.018 -0.387 0.000 1.390 531 C CB -1.427 26.193 27.740 -0.201 0.000 1.989 531 C HN 0.922 nan 8.230 nan 0.000 0.432 532 F N 1.063 120.988 119.950 -0.042 0.000 2.313 532 F HA 0.128 4.651 4.527 -0.006 0.000 0.288 532 F C 2.250 177.997 175.800 -0.090 0.000 1.274 532 F CA 0.019 57.987 58.000 -0.055 0.000 1.241 532 F CB 0.311 39.291 39.000 -0.034 0.000 1.409 532 F HN 0.577 nan 8.300 nan 0.000 0.511 533 Q N 0.526 120.408 119.800 0.137 0.000 2.007 533 Q HA -0.326 4.010 4.340 -0.007 0.000 0.214 533 Q C 1.932 177.914 176.000 -0.029 0.000 1.031 533 Q CA 2.486 58.293 55.803 0.006 0.000 0.886 533 Q CB -0.500 28.234 28.738 -0.006 0.000 0.992 533 Q HN 0.601 nan 8.270 nan 0.000 0.415 534 E N -0.346 119.849 120.200 -0.008 0.000 2.028 534 E HA -0.258 4.088 4.350 -0.007 0.000 0.217 534 E C 1.900 178.434 176.600 -0.111 0.000 1.039 534 E CA 2.324 58.694 56.400 -0.051 0.000 0.882 534 E CB -0.864 28.820 29.700 -0.026 0.000 0.794 534 E HN 0.519 nan 8.360 nan 0.000 0.488 535 S N 0.440 116.066 115.700 -0.123 0.000 2.392 535 S HA -0.277 4.189 4.470 -0.007 0.000 0.225 535 S C 2.277 176.719 174.600 -0.262 0.000 1.041 535 S CA 2.335 60.400 58.200 -0.225 0.000 1.100 535 S CB -1.366 61.700 63.200 -0.223 0.000 1.029 535 S HN 0.496 nan 8.310 nan 0.000 0.424 536 A N 1.764 124.455 122.820 -0.215 0.000 1.971 536 A HA -0.253 4.063 4.320 -0.007 0.000 0.222 536 A C 2.162 179.610 177.584 -0.228 0.000 1.182 536 A CA 2.110 54.013 52.037 -0.223 0.000 0.649 536 A CB -1.080 17.823 19.000 -0.162 0.000 0.818 536 A HN 0.783 nan 8.150 nan 0.000 0.458 537 E N -0.779 119.310 120.200 -0.185 0.000 2.150 537 E HA -0.039 4.307 4.350 -0.007 0.000 0.193 537 E C 2.324 178.799 176.600 -0.208 0.000 0.985 537 E CA 0.726 57.022 56.400 -0.174 0.000 0.814 537 E CB -0.236 29.386 29.700 -0.130 0.000 0.752 537 E HN 0.684 nan 8.360 nan 0.000 0.466 538 A N 1.343 124.015 122.820 -0.248 0.000 1.841 538 A HA -0.151 4.166 4.320 -0.007 0.000 0.214 538 A C 2.144 179.507 177.584 -0.367 0.000 1.195 538 A CA 0.965 52.830 52.037 -0.287 0.000 0.611 538 A CB -0.629 18.165 19.000 -0.343 0.000 0.835 538 A HN 0.136 nan 8.150 nan 0.000 0.443 539 I N -0.352 119.907 120.570 -0.518 0.000 2.399 539 I HA -0.270 3.896 4.170 -0.007 0.000 0.254 539 I C 2.135 178.071 176.117 -0.302 0.000 1.146 539 I CA 1.118 62.084 61.300 -0.556 0.000 1.412 539 I CB -0.261 37.430 38.000 -0.516 0.000 1.076 539 I HN 0.305 nan 8.210 nan 0.000 0.432 540 L N -0.833 120.211 121.223 -0.298 0.000 2.316 540 L HA 0.226 4.562 4.340 -0.007 0.000 0.207 540 L C 1.861 178.601 176.870 -0.217 0.000 1.070 540 L CA 0.944 55.608 54.840 -0.294 0.000 0.820 540 L CB -0.154 41.704 42.059 -0.335 0.000 0.992 540 L HN 0.431 nan 8.230 nan 0.000 0.466 541 G N -1.311 107.371 108.800 -0.198 0.000 2.278 541 G HA2 -0.152 3.804 3.960 -0.007 0.000 0.210 541 G HA3 -0.152 3.804 3.960 -0.007 0.000 0.210 541 G C 0.320 175.088 174.900 -0.221 0.000 1.000 541 G CA -0.330 44.664 45.100 -0.177 0.000 0.635 541 G HN 0.215 nan 8.290 nan 0.000 0.495 542 Q N 0.361 120.010 119.800 -0.252 0.000 2.962 542 Q HA 0.487 4.823 4.340 -0.007 0.000 0.282 542 Q C -0.079 175.812 176.000 -0.182 0.000 1.058 542 Q CA -0.638 54.977 55.803 -0.313 0.000 0.854 542 Q CB 0.650 29.062 28.738 -0.542 0.000 1.441 542 Q HN 0.581 nan 8.270 nan 0.000 0.497 543 N N -1.100 117.527 118.700 -0.120 0.000 2.472 543 N HA 0.352 5.088 4.740 -0.007 0.000 0.289 543 N C 0.349 175.850 175.510 -0.014 0.000 1.156 543 N CA 0.117 53.141 53.050 -0.042 0.000 0.940 543 N CB 1.417 39.909 38.487 0.009 0.000 1.200 543 N HN 0.548 nan 8.380 nan 0.000 0.511 544 A N 1.089 123.890 122.820 -0.031 0.000 1.986 544 A HA -0.117 4.199 4.320 -0.007 0.000 0.220 544 A C 2.121 179.675 177.584 -0.050 0.000 1.171 544 A CA 2.216 54.221 52.037 -0.053 0.000 0.640 544 A CB -1.059 17.910 19.000 -0.052 0.000 0.811 544 A HN 0.879 nan 8.150 nan 0.000 0.451 545 A N -1.427 121.412 122.820 0.031 0.000 1.832 545 A HA -0.137 4.179 4.320 -0.007 0.000 0.214 545 A C 2.166 179.796 177.584 0.076 0.000 1.200 545 A CA 1.512 53.592 52.037 0.072 0.000 0.610 545 A CB -1.083 17.969 19.000 0.087 0.000 0.842 545 A HN 0.697 nan 8.150 nan 0.000 0.444 546 Y N -0.182 120.099 120.300 -0.031 0.000 2.193 546 Y HA -0.254 4.293 4.550 -0.006 0.000 0.285 546 Y C 2.031 177.914 175.900 -0.029 0.000 1.166 546 Y CA 1.142 59.230 58.100 -0.019 0.000 1.181 546 Y CB -0.010 38.445 38.460 -0.009 0.000 0.976 546 Y HN 0.220 nan 8.280 nan 0.000 0.520 547 L N -0.143 121.205 121.223 0.209 0.000 1.950 547 L HA -0.104 4.232 4.340 -0.007 0.000 0.210 547 L C 2.859 179.721 176.870 -0.013 0.000 1.079 547 L CA 2.022 56.948 54.840 0.144 0.000 0.754 547 L CB -2.020 40.085 42.059 0.076 0.000 0.889 547 L HN 0.357 nan 8.230 nan 0.000 0.433 548 G N -0.610 107.997 108.800 -0.321 0.000 2.547 548 G HA2 -0.369 3.587 3.960 -0.007 0.000 0.221 548 G HA3 -0.369 3.587 3.960 -0.007 0.000 0.221 548 G C 1.523 176.160 174.900 -0.437 0.000 1.140 548 G CA 1.217 45.883 45.100 -0.724 0.000 0.760 548 G HN 0.554 nan 8.290 nan 0.000 0.583 549 E N 0.408 120.474 120.200 -0.224 0.000 2.012 549 E HA -0.121 4.225 4.350 -0.007 0.000 0.197 549 E C 2.432 178.992 176.600 -0.068 0.000 1.007 549 E CA 0.956 57.320 56.400 -0.060 0.000 0.816 549 E CB -0.407 29.281 29.700 -0.020 0.000 0.762 549 E HN 0.422 nan 8.360 nan 0.000 0.451 550 L N 0.930 122.140 121.223 -0.022 0.000 2.563 550 L HA -0.180 4.156 4.340 -0.007 0.000 0.230 550 L C 2.461 179.271 176.870 -0.100 0.000 1.162 550 L CA 0.952 55.806 54.840 0.022 0.000 0.812 550 L CB -0.667 41.501 42.059 0.182 0.000 0.935 550 L HN 0.138 nan 8.230 nan 0.000 0.451 551 K N 0.965 121.200 120.400 -0.275 0.000 2.148 551 K HA -0.179 4.137 4.320 -0.007 0.000 0.204 551 K C 1.730 178.112 176.600 -0.364 0.000 1.050 551 K CA 1.630 57.548 56.287 -0.615 0.000 0.942 551 K CB -0.085 32.090 32.500 -0.541 0.000 0.724 551 K HN 0.568 nan 8.250 nan 0.000 0.446 552 D N -0.093 120.205 120.400 -0.171 0.000 2.232 552 D HA -0.112 4.524 4.640 -0.007 0.000 0.220 552 D C 1.057 177.323 176.300 -0.057 0.000 0.982 552 D CA 0.641 54.590 54.000 -0.085 0.000 0.892 552 D CB -0.295 40.492 40.800 -0.022 0.000 1.040 552 D HN 0.098 nan 8.370 nan 0.000 0.463 553 K N 0.644 121.024 120.400 -0.034 0.000 2.101 553 K HA -0.199 4.117 4.320 -0.007 0.000 0.232 553 K C 1.135 177.735 176.600 0.000 0.000 0.906 553 K CA 1.175 57.456 56.287 -0.010 0.000 1.044 553 K CB -0.702 31.798 32.500 -0.001 0.000 0.641 553 K HN 0.203 nan 8.250 nan 0.000 0.636 554 N N 1.194 119.908 118.700 0.024 0.000 2.426 554 N HA -0.022 4.714 4.740 -0.007 0.000 0.257 554 N C 0.321 175.876 175.510 0.075 0.000 1.002 554 N CA -0.052 53.029 53.050 0.051 0.000 0.942 554 N CB 0.989 39.520 38.487 0.073 0.000 1.112 554 N HN 0.281 nan 8.380 nan 0.000 0.499 555 E N 2.455 122.688 120.200 0.056 0.000 2.478 555 E HA -0.136 4.210 4.350 -0.007 0.000 0.198 555 E C 0.632 177.337 176.600 0.176 0.000 1.046 555 E CA 1.067 57.518 56.400 0.084 0.000 0.870 555 E CB 0.362 30.088 29.700 0.043 0.000 0.818 555 E HN 0.647 nan 8.360 nan 0.000 0.527 556 Q N -0.413 119.471 119.800 0.139 0.000 2.389 556 Q HA 0.153 4.489 4.340 -0.007 0.000 0.198 556 Q C 2.231 178.311 176.000 0.134 0.000 0.967 556 Q CA 0.903 56.778 55.803 0.121 0.000 0.863 556 Q CB -0.655 28.129 28.738 0.077 0.000 0.987 556 Q HN 0.277 nan 8.270 nan 0.000 0.557 557 A N 1.103 124.000 122.820 0.129 0.000 2.148 557 A HA -0.203 4.113 4.320 -0.007 0.000 0.222 557 A C 1.830 179.522 177.584 0.181 0.000 1.161 557 A CA 1.472 53.586 52.037 0.129 0.000 0.662 557 A CB -0.737 18.335 19.000 0.120 0.000 0.799 557 A HN 0.355 nan 8.150 nan 0.000 0.466 558 F N 0.470 120.452 119.950 0.053 0.000 2.059 558 F HA -0.010 4.514 4.527 -0.006 0.000 0.289 558 F C 2.000 177.847 175.800 0.078 0.000 1.128 558 F CA 1.752 59.788 58.000 0.060 0.000 1.181 558 F CB -0.426 38.578 39.000 0.006 0.000 1.012 558 F HN 0.154 nan 8.300 nan 0.000 0.473 559 E N 0.945 121.061 120.200 -0.139 0.000 2.339 559 E HA -0.195 4.151 4.350 -0.007 0.000 0.201 559 E C 1.981 178.523 176.600 -0.096 0.000 1.015 559 E CA 0.935 57.180 56.400 -0.259 0.000 0.841 559 E CB -0.319 29.349 29.700 -0.054 0.000 0.754 559 E HN 0.577 nan 8.360 nan 0.000 0.508 560 E N -0.171 120.015 120.200 -0.023 0.000 2.047 560 E HA -0.114 4.232 4.350 -0.007 0.000 0.191 560 E C 2.298 178.895 176.600 -0.006 0.000 0.987 560 E CA 0.795 57.200 56.400 0.009 0.000 0.799 560 E CB -0.292 29.431 29.700 0.039 0.000 0.752 560 E HN 0.161 nan 8.360 nan 0.000 0.449 561 V N 1.001 120.905 119.914 -0.016 0.000 2.343 561 V HA -0.235 3.881 4.120 -0.007 0.000 0.247 561 V C 2.219 178.256 176.094 -0.096 0.000 1.051 561 V CA 1.636 63.905 62.300 -0.052 0.000 1.036 561 V CB -0.661 31.133 31.823 -0.050 0.000 0.654 561 V HN 0.078 nan 8.190 nan 0.000 0.451 562 F N -0.184 119.588 119.950 -0.295 0.000 2.171 562 F HA -0.134 4.389 4.527 -0.007 0.000 0.300 562 F C 2.656 178.340 175.800 -0.193 0.000 1.090 562 F CA 1.435 59.267 58.000 -0.280 0.000 1.293 562 F CB -0.473 38.294 39.000 -0.388 0.000 1.013 562 F HN 0.087 nan 8.300 nan 0.000 0.486 563 Q N 0.319 120.136 119.800 0.030 0.000 2.020 563 Q HA -0.216 4.120 4.340 -0.007 0.000 0.202 563 Q C 2.285 178.292 176.000 0.011 0.000 0.982 563 Q CA 1.452 57.266 55.803 0.018 0.000 0.838 563 Q CB -1.084 27.669 28.738 0.025 0.000 0.899 563 Q HN 0.418 nan 8.270 nan 0.000 0.423 564 N N 0.876 119.573 118.700 -0.004 0.000 2.018 564 N HA -0.194 4.542 4.740 -0.007 0.000 0.196 564 N C 1.533 177.038 175.510 -0.008 0.000 1.043 564 N CA 2.087 55.136 53.050 -0.001 0.000 0.856 564 N CB -0.265 38.212 38.487 -0.016 0.000 1.042 564 N HN 0.168 nan 8.380 nan 0.000 0.423 565 A N 0.494 123.275 122.820 -0.065 0.000 2.234 565 A HA -0.109 4.207 4.320 -0.007 0.000 0.216 565 A C 1.151 178.709 177.584 -0.044 0.000 1.167 565 A CA 0.374 52.370 52.037 -0.067 0.000 0.698 565 A CB -0.828 18.054 19.000 -0.196 0.000 0.779 565 A HN 0.643 nan 8.150 nan 0.000 0.475 566 N N -1.516 117.151 118.700 -0.053 0.000 2.518 566 N HA 0.363 5.099 4.740 -0.007 0.000 0.283 566 N C -0.780 174.755 175.510 0.042 0.000 1.119 566 N CA -0.530 52.449 53.050 -0.118 0.000 0.983 566 N CB 0.184 38.547 38.487 -0.207 0.000 1.139 566 N HN 0.198 nan 8.380 nan 0.000 0.465 567 F N -0.175 119.776 119.950 0.002 0.000 3.023 567 F HA -0.218 4.305 4.527 -0.006 0.000 0.297 567 F C 0.065 175.847 175.800 -0.029 0.000 0.858 567 F CA 0.243 58.239 58.000 -0.006 0.000 1.222 567 F CB -1.092 37.904 39.000 -0.006 0.000 1.263 567 F HN 0.458 nan 8.300 nan 0.000 0.565 568 R N -0.417 120.108 120.500 0.041 0.000 2.832 568 R HA 0.817 5.153 4.340 -0.007 0.000 0.271 568 R C -0.234 175.879 176.300 -0.311 0.000 0.996 568 R CA -0.844 55.178 56.100 -0.129 0.000 0.977 568 R CB 2.129 32.347 30.300 -0.136 0.000 1.168 568 R HN 0.026 nan 8.270 nan 0.000 0.482 569 S N 0.814 116.175 115.700 -0.564 0.000 2.568 569 S HA 0.758 5.224 4.470 -0.007 0.000 0.302 569 S C -1.105 172.923 174.600 -0.954 0.000 1.082 569 S CA -0.564 57.353 58.200 -0.473 0.000 1.009 569 S CB 0.937 64.047 63.200 -0.151 0.000 1.069 569 S HN 0.380 nan 8.310 nan 0.000 0.500 570 F N -0.284 119.773 119.950 0.177 0.000 2.789 570 F HA 0.562 5.085 4.527 -0.006 0.000 0.319 570 F C -0.854 175.052 175.800 0.177 0.000 1.168 570 F CA -1.122 56.908 58.000 0.050 0.000 0.934 570 F CB 0.814 39.686 39.000 -0.213 0.000 1.375 570 F HN 0.306 nan 8.300 nan 0.000 0.480 571 I N 1.742 122.482 120.570 0.283 0.000 2.359 571 I HA 0.381 4.547 4.170 -0.007 0.000 0.294 571 I C -1.331 174.942 176.117 0.259 0.000 0.987 571 I CA -0.387 61.086 61.300 0.288 0.000 1.225 571 I CB 0.895 39.003 38.000 0.180 0.000 1.366 571 I HN 0.220 nan 8.210 nan 0.000 0.466 572 F N 4.632 124.597 119.950 0.024 0.000 2.482 572 F HA 0.557 5.080 4.527 -0.007 0.000 0.331 572 F C 0.207 175.902 175.800 -0.174 0.000 1.115 572 F CA -0.901 57.056 58.000 -0.071 0.000 0.955 572 F CB 1.431 40.390 39.000 -0.068 0.000 1.136 572 F HN 0.306 nan 8.300 nan 0.000 0.452 573 R N 1.856 122.322 120.500 -0.056 0.000 2.312 573 R HA 0.763 5.099 4.340 -0.007 0.000 0.311 573 R C -1.806 174.353 176.300 -0.235 0.000 1.004 573 R CA -0.553 55.446 56.100 -0.169 0.000 0.902 573 R CB 0.950 31.179 30.300 -0.118 0.000 1.073 573 R HN 0.464 nan 8.270 nan 0.000 0.457 574 V N 6.258 125.873 119.914 -0.498 0.000 2.488 574 V HA 0.413 4.529 4.120 -0.007 0.000 0.293 574 V C -0.286 175.476 176.094 -0.553 0.000 1.027 574 V CA -0.967 60.997 62.300 -0.560 0.000 0.862 574 V CB 1.366 32.672 31.823 -0.860 0.000 1.008 574 V HN 0.839 nan 8.190 nan 0.000 0.428 575 R N 3.586 123.826 120.500 -0.433 0.000 2.539 575 R HA 0.790 5.127 4.340 -0.007 0.000 0.275 575 R C -1.174 174.927 176.300 -0.332 0.000 1.077 575 R CA -0.530 55.202 56.100 -0.613 0.000 1.097 575 R CB 1.303 31.135 30.300 -0.779 0.000 1.018 575 R HN 0.336 nan 8.270 nan 0.000 0.483 576 V N 2.120 121.876 119.914 -0.263 0.000 2.612 576 V HA 0.437 4.553 4.120 -0.007 0.000 0.301 576 V C -0.577 175.481 176.094 -0.060 0.000 1.059 576 V CA -0.719 61.531 62.300 -0.084 0.000 0.886 576 V CB 1.633 33.486 31.823 0.049 0.000 1.007 576 V HN 0.866 nan 8.190 nan 0.000 0.426 577 K N 3.017 123.395 120.400 -0.038 0.000 2.512 577 K HA 0.787 5.103 4.320 -0.007 0.000 0.263 577 K C -0.566 176.030 176.600 -0.007 0.000 0.966 577 K CA -0.645 55.630 56.287 -0.020 0.000 0.851 577 K CB 2.650 35.135 32.500 -0.025 0.000 1.395 577 K HN 0.517 nan 8.250 nan 0.000 0.440 578 V N -0.402 119.511 119.914 -0.002 0.000 3.319 578 V HA 0.522 4.638 4.120 -0.007 0.000 0.303 578 V C -0.299 175.791 176.094 -0.007 0.000 1.094 578 V CA -0.161 62.139 62.300 -0.000 0.000 1.106 578 V CB 0.978 32.802 31.823 0.001 0.000 1.099 578 V HN 0.896 nan 8.190 nan 0.000 0.476 579 E N -0.091 120.104 120.200 -0.007 0.000 2.378 579 E HA 0.566 4.912 4.350 -0.007 0.000 0.283 579 E C -0.914 175.678 176.600 -0.013 0.000 0.979 579 E CA -0.063 56.323 56.400 -0.023 0.000 0.795 579 E CB 2.027 31.706 29.700 -0.035 0.000 1.221 579 E HN 1.192 nan 8.360 nan 0.000 0.428 580 T N 0.046 114.581 114.554 -0.030 0.000 2.907 580 T HA 0.728 5.074 4.350 -0.007 0.000 0.292 580 T C -0.899 173.792 174.700 -0.014 0.000 1.043 580 T CA -0.591 61.513 62.100 0.006 0.000 1.003 580 T CB 1.166 70.043 68.868 0.014 0.000 1.084 580 T HN 0.307 nan 8.240 nan 0.000 0.483 588 K N 4.363 124.774 120.400 0.018 0.000 2.203 588 K HA 0.968 5.284 4.320 -0.007 0.000 0.251 588 K C -0.831 175.779 176.600 0.016 0.000 0.944 588 K CA -0.706 55.595 56.287 0.024 0.000 0.829 588 K CB 2.866 35.375 32.500 0.015 0.000 1.125 588 K HN 0.674 nan 8.250 nan 0.000 0.430 589 A N 1.933 124.768 122.820 0.024 0.000 2.318 589 A HA 0.508 4.824 4.320 -0.007 0.000 0.317 589 A C -0.943 176.622 177.584 -0.032 0.000 1.159 589 A CA -0.726 51.312 52.037 0.002 0.000 0.799 589 A CB 1.253 20.277 19.000 0.040 0.000 1.194 589 A HN 0.697 nan 8.150 nan 0.000 0.479 590 T N 2.111 116.623 114.554 -0.069 0.000 2.809 590 T HA 0.376 4.722 4.350 -0.007 0.000 0.284 590 T C -0.245 174.401 174.700 -0.089 0.000 0.992 590 T CA -0.337 61.718 62.100 -0.074 0.000 0.957 590 T CB 1.236 70.116 68.868 0.019 0.000 0.942 590 T HN 0.408 nan 8.240 nan 0.000 0.439 591 V N 6.155 126.019 119.914 -0.083 0.000 2.341 591 V HA 0.016 4.132 4.120 -0.007 0.000 0.248 591 V C 1.623 177.685 176.094 -0.054 0.000 1.107 591 V CA -0.091 62.178 62.300 -0.051 0.000 1.069 591 V CB -0.456 31.363 31.823 -0.007 0.000 1.177 591 V HN 0.887 nan 8.190 nan 0.000 0.492 592 M N 1.658 121.228 119.600 -0.051 0.000 2.086 592 M HA 0.007 4.483 4.480 -0.007 0.000 0.261 592 M C 0.765 177.032 176.300 -0.054 0.000 1.067 592 M CA 1.488 56.780 55.300 -0.014 0.000 1.116 592 M CB -0.611 32.000 32.600 0.019 0.000 1.348 592 M HN 0.700 nan 8.290 nan 0.000 0.407 593 D N -1.686 118.653 120.400 -0.101 0.000 2.579 593 D HA 0.569 5.205 4.640 -0.007 0.000 0.257 593 D C -1.603 174.546 176.300 -0.251 0.000 1.176 593 D CA -0.464 53.449 54.000 -0.145 0.000 0.914 593 D CB 2.660 43.394 40.800 -0.109 0.000 1.431 593 D HN -0.178 nan 8.370 nan 0.000 0.454 594 V N 2.004 121.740 119.914 -0.298 0.000 2.612 594 V HA 0.436 4.552 4.120 -0.007 0.000 0.301 594 V C -0.813 175.122 176.094 -0.265 0.000 1.059 594 V CA -0.658 61.376 62.300 -0.444 0.000 0.886 594 V CB 1.777 33.177 31.823 -0.705 0.000 1.007 594 V HN 0.460 nan 8.190 nan 0.000 0.426 595 K N 5.938 126.251 120.400 -0.145 0.000 2.328 595 K HA 0.598 4.914 4.320 -0.007 0.000 0.246 595 K C -2.838 173.803 176.600 0.068 0.000 0.955 595 K CA -1.943 54.321 56.287 -0.039 0.000 0.817 595 K CB 2.865 35.352 32.500 -0.021 0.000 1.208 595 K HN 0.342 nan 8.250 nan 0.000 0.432 596 P HA 0.019 nan 4.420 nan 0.000 0.276 596 P C 0.043 177.316 177.300 -0.044 0.000 1.235 596 P CA -0.298 62.844 63.100 0.070 0.000 0.772 596 P CB 0.667 32.391 31.700 0.039 0.000 0.871 597 V N 4.130 123.948 119.914 -0.159 0.000 2.720 597 V HA -0.093 4.023 4.120 -0.007 0.000 0.307 597 V C 1.082 176.949 176.094 -0.377 0.000 1.071 597 V CA 0.854 62.954 62.300 -0.332 0.000 1.199 597 V CB -0.193 31.254 31.823 -0.627 0.000 0.900 597 V HN 0.670 nan 8.190 nan 0.000 0.494 598 D N 3.669 123.913 120.400 -0.260 0.000 2.303 598 D HA 0.201 4.837 4.640 -0.007 0.000 0.236 598 D C 0.136 176.346 176.300 -0.149 0.000 1.068 598 D CA -0.343 53.575 54.000 -0.136 0.000 0.830 598 D CB 1.162 41.959 40.800 -0.005 0.000 1.109 598 D HN 0.521 nan 8.370 nan 0.000 0.496 599 Y N 2.739 123.094 120.300 0.093 0.000 2.269 599 Y HA -0.000 4.547 4.550 -0.005 0.000 0.294 599 Y C 2.729 178.682 175.900 0.088 0.000 1.120 599 Y CA 0.328 58.501 58.100 0.121 0.000 1.159 599 Y CB 0.195 38.704 38.460 0.081 0.000 1.024 599 Y HN 0.382 nan 8.280 nan 0.000 0.532 600 R N 0.978 121.602 120.500 0.206 0.000 2.103 600 R HA -0.209 4.127 4.340 -0.007 0.000 0.242 600 R C 1.625 177.978 176.300 0.089 0.000 1.142 600 R CA 2.102 58.271 56.100 0.116 0.000 0.960 600 R CB -0.135 30.214 30.300 0.082 0.000 0.858 600 R HN 0.428 nan 8.270 nan 0.000 0.439 601 E N -1.222 119.036 120.200 0.096 0.000 2.285 601 E HA -0.185 4.161 4.350 -0.007 0.000 0.194 601 E C 1.262 177.910 176.600 0.081 0.000 0.997 601 E CA 0.636 57.082 56.400 0.077 0.000 0.845 601 E CB -0.002 29.749 29.700 0.085 0.000 0.782 601 E HN 0.394 nan 8.360 nan 0.000 0.491 602 Y N 0.919 121.186 120.300 -0.056 0.000 2.397 602 Y HA 0.153 4.699 4.550 -0.006 0.000 0.292 602 Y C 2.076 177.938 175.900 -0.065 0.000 1.115 602 Y CA 0.968 58.998 58.100 -0.116 0.000 1.208 602 Y CB -0.469 37.944 38.460 -0.077 0.000 1.046 602 Y HN -0.064 nan 8.280 nan 0.000 0.552 603 G N 0.773 109.552 108.800 -0.035 0.000 2.480 603 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.216 603 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.216 603 G C 1.795 176.614 174.900 -0.135 0.000 1.200 603 G CA 0.995 46.020 45.100 -0.126 0.000 0.782 603 G HN 0.359 nan 8.290 nan 0.000 0.554 604 R N -0.102 120.357 120.500 -0.069 0.000 2.097 604 R HA -0.038 4.298 4.340 -0.007 0.000 0.236 604 R C 2.799 179.043 176.300 -0.093 0.000 1.135 604 R CA 1.462 57.525 56.100 -0.062 0.000 0.934 604 R CB -0.425 29.860 30.300 -0.025 0.000 0.846 604 R HN 0.220 nan 8.270 nan 0.000 0.431 605 R N 0.588 121.022 120.500 -0.109 0.000 2.119 605 R HA -0.180 4.156 4.340 -0.007 0.000 0.246 605 R C 2.406 178.603 176.300 -0.172 0.000 1.146 605 R CA 1.558 57.567 56.100 -0.150 0.000 0.962 605 R CB -0.498 29.655 30.300 -0.244 0.000 0.863 605 R HN 0.244 nan 8.270 nan 0.000 0.442 606 L N -0.162 120.913 121.223 -0.247 0.000 2.005 606 L HA -0.200 4.136 4.340 -0.007 0.000 0.207 606 L C 2.408 179.170 176.870 -0.181 0.000 1.072 606 L CA 1.077 55.753 54.840 -0.273 0.000 0.744 606 L CB -0.393 41.404 42.059 -0.437 0.000 0.895 606 L HN 0.052 nan 8.230 nan 0.000 0.433 607 V N -0.349 119.472 119.914 -0.155 0.000 2.231 607 V HA -0.406 3.710 4.120 -0.007 0.000 0.250 607 V C 2.596 178.640 176.094 -0.083 0.000 1.058 607 V CA 2.023 64.258 62.300 -0.108 0.000 1.022 607 V CB -0.486 31.286 31.823 -0.085 0.000 0.640 607 V HN 0.402 nan 8.190 nan 0.000 0.445 608 M N -0.347 119.210 119.600 -0.072 0.000 2.149 608 M HA -0.149 4.327 4.480 -0.007 0.000 0.261 608 M C 2.479 178.751 176.300 -0.047 0.000 1.064 608 M CA 2.107 57.378 55.300 -0.048 0.000 1.102 608 M CB -1.736 30.844 32.600 -0.033 0.000 1.369 608 M HN 0.491 nan 8.290 nan 0.000 0.408 609 S N 0.288 115.950 115.700 -0.064 0.000 2.382 609 S HA -0.058 4.408 4.470 -0.007 0.000 0.228 609 S C 1.910 176.476 174.600 -0.057 0.000 1.027 609 S CA 0.853 59.021 58.200 -0.053 0.000 0.991 609 S CB -0.091 63.069 63.200 -0.066 0.000 0.823 609 S HN 0.427 nan 8.310 nan 0.000 0.469 610 I N 1.062 121.585 120.570 -0.077 0.000 2.163 610 I HA -0.128 4.038 4.170 -0.007 0.000 0.240 610 I C 2.821 178.906 176.117 -0.053 0.000 1.081 610 I CA 0.883 62.138 61.300 -0.075 0.000 1.353 610 I CB -0.369 37.576 38.000 -0.093 0.000 1.054 610 I HN 0.171 nan 8.210 nan 0.000 0.407 611 R N 0.748 121.219 120.500 -0.048 0.000 2.096 611 R HA -0.198 4.138 4.340 -0.007 0.000 0.240 611 R C 2.298 178.583 176.300 -0.025 0.000 1.139 611 R CA 1.466 57.545 56.100 -0.035 0.000 0.952 611 R CB -1.014 29.267 30.300 -0.031 0.000 0.854 611 R HN 0.376 nan 8.270 nan 0.000 0.436 612 R N 0.754 121.241 120.500 -0.022 0.000 2.091 612 R HA -0.121 4.215 4.340 -0.007 0.000 0.238 612 R C 2.387 178.680 176.300 -0.011 0.000 1.136 612 R CA 2.061 58.155 56.100 -0.011 0.000 0.959 612 R CB -0.104 30.194 30.300 -0.004 0.000 0.856 612 R HN 0.344 nan 8.270 nan 0.000 0.437 613 S N 0.370 116.059 115.700 -0.019 0.000 2.383 613 S HA -0.160 4.306 4.470 -0.007 0.000 0.229 613 S C 2.125 176.713 174.600 -0.019 0.000 1.030 613 S CA 1.021 59.210 58.200 -0.019 0.000 1.002 613 S CB -0.389 62.792 63.200 -0.032 0.000 0.829 613 S HN 0.460 nan 8.310 nan 0.000 0.467 614 A N 2.587 125.393 122.820 -0.024 0.000 1.851 614 A HA 0.011 4.327 4.320 -0.007 0.000 0.216 614 A C 2.269 179.845 177.584 -0.015 0.000 1.195 614 A CA 1.621 53.645 52.037 -0.022 0.000 0.622 614 A CB -1.145 17.840 19.000 -0.025 0.000 0.831 614 A HN 0.464 nan 8.150 nan 0.000 0.444 615 L N -1.946 119.270 121.223 -0.011 0.000 2.103 615 L HA -0.258 4.078 4.340 -0.007 0.000 0.215 615 L C 1.208 178.075 176.870 -0.005 0.000 1.080 615 L CA 1.358 56.194 54.840 -0.007 0.000 0.764 615 L CB -0.668 41.389 42.059 -0.004 0.000 0.890 615 L HN 0.593 nan 8.230 nan 0.000 0.435 616 M N 0.000 119.598 119.600 -0.004 0.000 2.572 616 M HA 0.000 4.476 4.480 -0.007 0.000 0.227 616 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 616 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 616 M HN 0.000 nan 8.290 nan 0.000 0.411