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 2ooy_1_A DATA FIRST_RESID 447 DATA SEQUENCE SRRNKWHFGV RCRGDAPEIL LAVYRALQRA GAQFTVPKPV NGKYRSDMYT DATA SEQUENCE IKSRWEIPHC KREGKNTYAY IELQLYEVMP GCFMLDVKSN GYKDIYSHPE DATA SEQUENCE RTADHGMDDL KSSFPFLDLC AMLVCKLFS 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 447 S HA 0.000 nan 4.470 nan 0.000 0.327 447 S C 0.000 174.594 174.600 -0.010 0.000 1.055 447 S CA 0.000 58.200 58.200 0.001 0.000 1.107 447 S CB 0.000 63.211 63.200 0.019 0.000 0.593 448 R N -0.289 120.198 120.500 -0.021 0.000 2.485 448 R HA 0.778 5.109 4.340 -0.015 0.000 0.250 448 R C 0.995 177.281 176.300 -0.024 0.000 0.688 448 R CA 1.442 57.531 56.100 -0.019 0.000 0.904 448 R CB -1.828 28.459 30.300 -0.021 0.000 1.367 448 R HN 2.248 nan 8.270 nan 0.000 0.585 449 R N -0.008 120.478 120.500 -0.023 0.000 3.785 449 R HA -0.160 4.171 4.340 -0.015 0.000 0.476 449 R C 0.201 176.476 176.300 -0.040 0.000 0.905 449 R CA 1.694 57.779 56.100 -0.024 0.000 1.412 449 R CB -3.051 27.236 30.300 -0.021 0.000 2.077 449 R HN 0.826 nan 8.270 nan 0.000 0.504 450 N N 1.626 120.291 118.700 -0.058 0.000 3.050 450 N HA 0.182 4.913 4.740 -0.015 0.000 0.289 450 N C 0.000 175.418 175.510 -0.153 0.000 1.209 450 N CA 0.842 53.836 53.050 -0.093 0.000 1.154 450 N CB 0.534 38.966 38.487 -0.092 0.000 1.444 450 N HN 0.942 nan 8.380 nan 0.000 0.529 451 K N -1.111 119.204 120.400 -0.142 0.000 2.283 451 K HA 0.488 4.800 4.320 -0.015 0.000 0.257 451 K C -1.159 175.326 176.600 -0.193 0.000 1.066 451 K CA -1.003 55.162 56.287 -0.204 0.000 0.891 451 K CB 0.936 33.418 32.500 -0.029 0.000 1.438 451 K HN -0.049 nan 8.250 nan 0.000 0.464 452 W N 1.758 123.039 121.300 -0.031 0.000 2.311 452 W HA 0.267 4.917 4.660 -0.017 0.000 0.310 452 W C 0.064 176.521 176.519 -0.104 0.000 1.274 452 W CA 0.605 57.868 57.345 -0.137 0.000 1.215 452 W CB 0.473 29.814 29.460 -0.197 0.000 1.227 452 W HN 0.729 nan 8.180 nan 0.000 0.523 453 H N -0.338 118.769 119.070 0.061 0.000 2.985 453 H HA 0.589 5.137 4.556 -0.014 0.000 0.360 453 H C -1.292 174.021 175.328 -0.026 0.000 1.221 453 H CA -1.748 54.312 56.048 0.019 0.000 1.121 453 H CB 0.726 30.527 29.762 0.064 0.000 1.854 453 H HN 0.246 nan 8.280 nan 0.000 0.551 454 F N 1.373 121.434 119.950 0.186 0.000 2.410 454 F HA 0.402 4.920 4.527 -0.015 0.000 0.334 454 F C 1.841 177.754 175.800 0.188 0.000 1.134 454 F CA 1.546 59.614 58.000 0.114 0.000 1.227 454 F CB 0.696 39.754 39.000 0.097 0.000 1.194 454 F HN 1.143 nan 8.300 nan 0.000 0.571 455 G N 0.972 109.962 108.800 0.317 0.000 2.578 455 G HA2 -0.197 3.754 3.960 -0.015 0.000 0.284 455 G HA3 -0.197 3.754 3.960 -0.015 0.000 0.284 455 G C -1.196 173.883 174.900 0.298 0.000 1.283 455 G CA -0.301 44.962 45.100 0.271 0.000 0.944 455 G HN 0.769 nan 8.290 nan 0.000 0.558 456 V N 0.805 120.896 119.914 0.295 0.000 2.444 456 V HA 0.551 4.662 4.120 -0.015 0.000 0.294 456 V C 0.791 177.057 176.094 0.287 0.000 1.022 456 V CA -0.687 61.805 62.300 0.320 0.000 0.850 456 V CB 1.540 33.507 31.823 0.240 0.000 0.992 456 V HN 0.791 nan 8.190 nan 0.000 0.426 457 R N 2.043 122.688 120.500 0.242 0.000 2.679 457 R HA 0.480 4.811 4.340 -0.015 0.000 0.268 457 R C -0.696 175.700 176.300 0.159 0.000 1.044 457 R CA 0.141 56.310 56.100 0.116 0.000 1.105 457 R CB 0.486 30.762 30.300 -0.040 0.000 0.989 457 R HN 0.801 nan 8.270 nan 0.000 0.447 458 C N 1.179 120.580 119.300 0.168 0.000 2.994 458 C HA 0.618 5.069 4.460 -0.015 0.000 0.305 458 C C -0.341 174.771 174.990 0.203 0.000 1.251 458 C CA -0.868 58.276 59.018 0.211 0.000 1.478 458 C CB 2.211 30.124 27.740 0.289 0.000 1.922 458 C HN 0.844 nan 8.230 nan 0.000 0.472 459 R N -0.112 120.502 120.500 0.191 0.000 2.799 459 R HA 0.763 5.094 4.340 -0.015 0.000 0.270 459 R C 0.356 176.767 176.300 0.184 0.000 1.010 459 R CA 0.876 57.059 56.100 0.138 0.000 0.916 459 R CB 2.013 32.338 30.300 0.041 0.000 1.228 459 R HN 1.391 nan 8.270 nan 0.000 0.469 460 G N 1.145 110.042 108.800 0.162 0.000 2.513 460 G HA2 -0.198 3.753 3.960 -0.015 0.000 0.227 460 G HA3 -0.198 3.753 3.960 -0.015 0.000 0.227 460 G C -1.517 173.532 174.900 0.248 0.000 1.176 460 G CA -0.211 44.981 45.100 0.154 0.000 0.967 460 G HN 0.534 nan 8.290 nan 0.000 0.587 461 D N 1.353 121.854 120.400 0.170 0.000 2.425 461 D HA 0.669 5.300 4.640 -0.015 0.000 0.240 461 D C 1.288 177.592 176.300 0.007 0.000 1.080 461 D CA 0.597 54.683 54.000 0.142 0.000 0.836 461 D CB 1.116 41.971 40.800 0.092 0.000 1.125 461 D HN 0.971 nan 8.370 nan 0.000 0.525 462 A N 5.243 127.944 122.820 -0.198 0.000 1.886 462 A HA -0.257 4.054 4.320 -0.015 0.000 0.240 462 A C -0.561 176.997 177.584 -0.044 0.000 1.875 462 A CA 2.096 53.847 52.037 -0.477 0.000 0.760 462 A CB -1.858 16.847 19.000 -0.493 0.000 0.849 462 A HN 0.484 nan 8.150 nan 0.000 0.505 463 P HA -0.137 nan 4.420 nan 0.000 0.214 463 P C 1.241 178.555 177.300 0.023 0.000 1.163 463 P CA 1.703 64.839 63.100 0.060 0.000 0.889 463 P CB -0.204 31.512 31.700 0.026 0.000 0.790 464 E N -0.799 119.411 120.200 0.018 0.000 2.097 464 E HA -0.197 4.144 4.350 -0.015 0.000 0.196 464 E C 1.934 178.549 176.600 0.026 0.000 1.000 464 E CA 1.111 57.523 56.400 0.020 0.000 0.804 464 E CB -0.698 29.021 29.700 0.032 0.000 0.740 464 E HN 0.221 nan 8.360 nan 0.000 0.454 465 I N 0.136 120.714 120.570 0.012 0.000 2.058 465 I HA -0.286 3.875 4.170 -0.015 0.000 0.235 465 I C 2.226 178.367 176.117 0.040 0.000 1.053 465 I CA 0.598 61.906 61.300 0.013 0.000 1.313 465 I CB -0.403 37.561 38.000 -0.061 0.000 1.039 465 I HN 0.136 nan 8.210 nan 0.000 0.396 466 L N 0.508 121.773 121.223 0.070 0.000 2.011 466 L HA -0.291 4.040 4.340 -0.015 0.000 0.225 466 L C 2.425 179.381 176.870 0.143 0.000 1.084 466 L CA 1.975 56.891 54.840 0.127 0.000 0.791 466 L CB -1.158 40.979 42.059 0.131 0.000 0.898 466 L HN 0.273 nan 8.230 nan 0.000 0.440 467 L N -0.474 120.789 121.223 0.067 0.000 2.010 467 L HA -0.274 4.057 4.340 -0.015 0.000 0.219 467 L C 2.504 179.407 176.870 0.054 0.000 1.077 467 L CA 2.573 57.434 54.840 0.035 0.000 0.773 467 L CB -1.175 40.879 42.059 -0.008 0.000 0.892 467 L HN 0.333 nan 8.230 nan 0.000 0.436 468 A N -1.144 121.705 122.820 0.049 0.000 1.892 468 A HA -0.210 4.101 4.320 -0.015 0.000 0.218 468 A C 2.245 179.851 177.584 0.035 0.000 1.188 468 A CA 2.581 54.648 52.037 0.050 0.000 0.631 468 A CB -1.307 17.733 19.000 0.066 0.000 0.822 468 A HN 0.386 nan 8.150 nan 0.000 0.447 469 V N -1.681 118.244 119.914 0.019 0.000 2.295 469 V HA -0.300 3.811 4.120 -0.015 0.000 0.246 469 V C 2.337 178.329 176.094 -0.170 0.000 1.049 469 V CA 2.068 64.335 62.300 -0.055 0.000 1.024 469 V CB -1.213 30.552 31.823 -0.097 0.000 0.648 469 V HN 0.628 nan 8.190 nan 0.000 0.447 470 Y N 0.666 120.833 120.300 -0.220 0.000 2.070 470 Y HA -0.200 4.342 4.550 -0.014 0.000 0.280 470 Y C 2.836 178.557 175.900 -0.298 0.000 1.148 470 Y CA 1.911 59.736 58.100 -0.458 0.000 1.125 470 Y CB -0.405 37.743 38.460 -0.520 0.000 0.975 470 Y HN 0.038 nan 8.280 nan 0.000 0.492 471 R N -0.144 120.358 120.500 0.003 0.000 2.139 471 R HA -0.233 4.099 4.340 -0.015 0.000 0.243 471 R C 2.331 178.642 176.300 0.017 0.000 1.145 471 R CA 1.060 57.170 56.100 0.016 0.000 0.976 471 R CB -0.726 29.590 30.300 0.026 0.000 0.866 471 R HN 0.386 nan 8.270 nan 0.000 0.449 472 A N 1.566 124.389 122.820 0.006 0.000 1.825 472 A HA -0.131 4.181 4.320 -0.015 0.000 0.214 472 A C 2.215 179.809 177.584 0.016 0.000 1.206 472 A CA 1.003 53.056 52.037 0.027 0.000 0.609 472 A CB -0.761 18.262 19.000 0.039 0.000 0.851 472 A HN 0.162 nan 8.150 nan 0.000 0.445 473 L N -0.527 120.687 121.223 -0.015 0.000 2.058 473 L HA -0.397 3.934 4.340 -0.015 0.000 0.226 473 L C 2.947 179.822 176.870 0.009 0.000 1.089 473 L CA 2.305 57.105 54.840 -0.065 0.000 0.799 473 L CB -0.731 41.294 42.059 -0.057 0.000 0.900 473 L HN 0.559 nan 8.230 nan 0.000 0.442 474 Q N 0.604 120.472 119.800 0.114 0.000 2.014 474 Q HA -0.257 4.074 4.340 -0.015 0.000 0.207 474 Q C 2.308 178.350 176.000 0.070 0.000 0.993 474 Q CA 2.529 58.459 55.803 0.212 0.000 0.850 474 Q CB -0.118 28.711 28.738 0.152 0.000 0.916 474 Q HN 0.649 nan 8.270 nan 0.000 0.417 475 R N -0.726 119.796 120.500 0.037 0.000 2.275 475 R HA 0.183 4.514 4.340 -0.015 0.000 0.199 475 R C 1.930 178.230 176.300 0.001 0.000 0.989 475 R CA 0.859 56.971 56.100 0.021 0.000 1.016 475 R CB -0.306 30.014 30.300 0.032 0.000 0.918 475 R HN 0.131 nan 8.270 nan 0.000 0.473 476 A N 1.379 124.180 122.820 -0.033 0.000 2.015 476 A HA 0.133 4.444 4.320 -0.015 0.000 0.219 476 A C 1.865 179.374 177.584 -0.124 0.000 1.163 476 A CA 1.065 53.063 52.037 -0.064 0.000 0.646 476 A CB -0.687 18.207 19.000 -0.177 0.000 0.806 476 A HN 0.650 nan 8.150 nan 0.000 0.448 477 G N -2.366 106.341 108.800 -0.155 0.000 2.132 477 G HA2 0.136 4.087 3.960 -0.015 0.000 0.228 477 G HA3 0.136 4.087 3.960 -0.015 0.000 0.228 477 G C 0.386 175.088 174.900 -0.330 0.000 1.000 477 G CA 0.539 45.537 45.100 -0.171 0.000 0.693 477 G HN 1.495 nan 8.290 nan 0.000 0.515 478 A N -0.856 121.614 122.820 -0.582 0.000 2.240 478 A HA 0.839 5.150 4.320 -0.015 0.000 0.292 478 A C 0.381 177.685 177.584 -0.466 0.000 1.121 478 A CA -0.085 51.464 52.037 -0.813 0.000 0.851 478 A CB 0.620 18.643 19.000 -1.629 0.000 1.167 478 A HN 0.521 nan 8.150 nan 0.000 0.503 479 Q N -0.497 119.044 119.800 -0.431 0.000 2.305 479 Q HA 0.556 4.887 4.340 -0.015 0.000 0.271 479 Q C -1.797 174.002 176.000 -0.335 0.000 1.046 479 Q CA -0.246 55.242 55.803 -0.526 0.000 0.798 479 Q CB 2.148 30.701 28.738 -0.308 0.000 1.286 479 Q HN 0.640 nan 8.270 nan 0.000 0.435 480 F N -1.753 118.182 119.950 -0.025 0.000 2.631 480 F HA 0.672 5.190 4.527 -0.015 0.000 0.328 480 F C 0.179 176.025 175.800 0.077 0.000 1.067 480 F CA -1.238 56.770 58.000 0.014 0.000 0.969 480 F CB 0.778 39.764 39.000 -0.023 0.000 1.332 480 F HN 0.106 nan 8.300 nan 0.000 0.490 481 T N 1.422 116.177 114.554 0.334 0.000 2.889 481 T HA 0.570 4.911 4.350 -0.015 0.000 0.291 481 T C -0.513 174.407 174.700 0.367 0.000 0.995 481 T CA -0.367 61.885 62.100 0.254 0.000 1.092 481 T CB 1.336 70.300 68.868 0.160 0.000 0.954 481 T HN 0.484 nan 8.240 nan 0.000 0.506 482 V N 5.370 125.440 119.914 0.260 0.000 2.667 482 V HA 0.390 4.501 4.120 -0.015 0.000 0.308 482 V C -2.076 174.074 176.094 0.092 0.000 1.048 482 V CA -2.112 60.302 62.300 0.190 0.000 0.928 482 V CB 1.610 33.508 31.823 0.126 0.000 1.004 482 V HN 0.747 nan 8.190 nan 0.000 0.444 483 P HA 0.223 nan 4.420 nan 0.000 0.266 483 P C -1.019 176.363 177.300 0.137 0.000 1.195 483 P CA -0.208 62.896 63.100 0.006 0.000 0.768 483 P CB 0.334 31.895 31.700 -0.231 0.000 0.838 484 K N 3.872 124.373 120.400 0.169 0.000 2.413 484 K HA 0.465 4.776 4.320 -0.015 0.000 0.257 484 K C -2.428 174.249 176.600 0.128 0.000 0.946 484 K CA -2.175 54.197 56.287 0.141 0.000 0.823 484 K CB 0.727 33.267 32.500 0.067 0.000 1.109 484 K HN 0.284 nan 8.250 nan 0.000 0.427 485 P HA 0.133 nan 4.420 nan 0.000 0.277 485 P C -0.428 176.804 177.300 -0.115 0.000 1.240 485 P CA -0.726 62.244 63.100 -0.216 0.000 0.798 485 P CB 1.007 32.339 31.700 -0.614 0.000 0.979 486 V N 2.535 122.392 119.914 -0.095 0.000 2.585 486 V HA 0.016 4.127 4.120 -0.015 0.000 0.296 486 V C 1.186 177.211 176.094 -0.116 0.000 1.035 486 V CA -0.076 62.178 62.300 -0.076 0.000 1.084 486 V CB -0.410 31.384 31.823 -0.048 0.000 0.953 486 V HN 0.577 nan 8.190 nan 0.000 0.483 487 N N 4.178 122.822 118.700 -0.094 0.000 2.585 487 N HA 0.014 4.745 4.740 -0.015 0.000 0.213 487 N C 1.200 176.646 175.510 -0.107 0.000 1.385 487 N CA 0.651 53.635 53.050 -0.110 0.000 0.871 487 N CB 0.096 38.534 38.487 -0.081 0.000 1.154 487 N HN 0.939 nan 8.380 nan 0.000 0.474 488 G N -0.924 107.807 108.800 -0.114 0.000 2.608 488 G HA2 0.225 4.176 3.960 -0.015 0.000 0.210 488 G HA3 0.225 4.176 3.960 -0.015 0.000 0.210 488 G C 0.487 175.293 174.900 -0.157 0.000 1.139 488 G CA 0.933 45.970 45.100 -0.105 0.000 0.812 488 G HN 0.573 nan 8.290 nan 0.000 0.529 489 K N -1.935 118.321 120.400 -0.239 0.000 5.545 489 K HA 0.409 4.720 4.320 -0.015 0.000 0.743 489 K C -0.783 175.577 176.600 -0.399 0.000 0.922 489 K CA -0.375 55.649 56.287 -0.438 0.000 1.042 489 K CB -0.427 31.934 32.500 -0.232 0.000 2.010 489 K HN 0.117 nan 8.250 nan 0.000 0.997 490 Y N 0.411 120.686 120.300 -0.041 0.000 2.262 490 Y HA 0.743 5.284 4.550 -0.014 0.000 0.368 490 Y C 1.393 177.268 175.900 -0.042 0.000 1.352 490 Y CA 0.586 58.653 58.100 -0.055 0.000 1.760 490 Y CB 0.697 39.104 38.460 -0.088 0.000 1.627 490 Y HN 0.791 nan 8.280 nan 0.000 0.606 491 R N -1.626 118.963 120.500 0.149 0.000 2.747 491 R HA 0.195 4.526 4.340 -0.015 0.000 0.272 491 R C 0.835 177.162 176.300 0.044 0.000 1.032 491 R CA 0.203 56.348 56.100 0.076 0.000 0.896 491 R CB 1.285 31.617 30.300 0.054 0.000 1.253 491 R HN 0.804 nan 8.270 nan 0.000 0.461 492 S N 0.872 116.620 115.700 0.080 0.000 2.422 492 S HA -0.323 4.138 4.470 -0.015 0.000 0.248 492 S C 1.211 175.863 174.600 0.086 0.000 1.069 492 S CA 2.251 60.533 58.200 0.137 0.000 1.214 492 S CB -0.858 62.411 63.200 0.115 0.000 1.122 492 S HN 0.889 nan 8.310 nan 0.000 0.432 493 D N 3.041 123.469 120.400 0.047 0.000 2.421 493 D HA -0.211 4.421 4.640 -0.015 0.000 0.223 493 D C 1.548 177.834 176.300 -0.022 0.000 0.979 493 D CA 1.218 55.233 54.000 0.026 0.000 0.959 493 D CB -0.923 39.893 40.800 0.026 0.000 0.874 493 D HN 0.813 nan 8.370 nan 0.000 0.513 494 M N -2.413 117.113 119.600 -0.123 0.000 2.549 494 M HA -0.005 4.466 4.480 -0.015 0.000 0.260 494 M C 0.692 176.817 176.300 -0.292 0.000 1.076 494 M CA 0.917 56.072 55.300 -0.241 0.000 1.090 494 M CB -0.604 31.750 32.600 -0.409 0.000 1.418 494 M HN -0.099 nan 8.290 nan 0.000 0.486 495 Y N 1.080 121.353 120.300 -0.045 0.000 2.645 495 Y HA 0.282 4.823 4.550 -0.015 0.000 0.307 495 Y C -0.108 175.733 175.900 -0.098 0.000 1.151 495 Y CA -0.568 57.480 58.100 -0.087 0.000 1.291 495 Y CB 0.331 38.707 38.460 -0.140 0.000 1.135 495 Y HN 0.134 nan 8.280 nan 0.000 0.523 496 T N 1.335 115.917 114.554 0.047 0.000 3.135 496 T HA 0.393 4.734 4.350 -0.015 0.000 0.357 496 T C -0.310 174.409 174.700 0.032 0.000 1.112 496 T CA -0.393 61.721 62.100 0.024 0.000 1.290 496 T CB 0.141 69.020 68.868 0.018 0.000 1.018 496 T HN 0.036 nan 8.240 nan 0.000 0.527 497 I N 2.076 122.656 120.570 0.017 0.000 2.488 497 I HA 0.475 4.636 4.170 -0.015 0.000 0.299 497 I C 0.330 176.487 176.117 0.067 0.000 0.984 497 I CA -0.808 60.499 61.300 0.013 0.000 1.250 497 I CB 1.368 39.281 38.000 -0.145 0.000 1.389 497 I HN 0.135 nan 8.210 nan 0.000 0.488 498 K N 3.789 124.255 120.400 0.112 0.000 2.292 498 K HA 0.520 4.831 4.320 -0.015 0.000 0.257 498 K C -0.926 175.794 176.600 0.201 0.000 0.940 498 K CA -0.576 55.800 56.287 0.149 0.000 0.811 498 K CB 2.067 34.644 32.500 0.128 0.000 1.120 498 K HN 0.761 nan 8.250 nan 0.000 0.428 499 S N 2.333 118.194 115.700 0.269 0.000 2.513 499 S HA 0.510 4.971 4.470 -0.015 0.000 0.299 499 S C -0.613 174.179 174.600 0.320 0.000 1.087 499 S CA -1.026 57.349 58.200 0.292 0.000 1.012 499 S CB 2.055 65.512 63.200 0.429 0.000 1.044 499 S HN 0.607 nan 8.310 nan 0.000 0.485 500 R N 1.183 121.771 120.500 0.147 0.000 2.346 500 R HA 0.556 4.887 4.340 -0.015 0.000 0.311 500 R C -1.847 174.519 176.300 0.110 0.000 0.983 500 R CA -0.533 55.616 56.100 0.082 0.000 0.880 500 R CB 0.775 31.073 30.300 -0.003 0.000 1.100 500 R HN 0.758 nan 8.270 nan 0.000 0.453 501 W N 2.217 123.498 121.300 -0.031 0.000 2.656 501 W HA 0.306 4.955 4.660 -0.019 0.000 0.327 501 W C -0.419 176.092 176.519 -0.014 0.000 1.041 501 W CA -0.741 56.615 57.345 0.017 0.000 1.229 501 W CB 1.477 30.956 29.460 0.031 0.000 1.397 501 W HN 0.492 nan 8.180 nan 0.000 0.479 502 E N 2.771 123.042 120.200 0.119 0.000 2.257 502 E HA 0.158 4.500 4.350 -0.015 0.000 0.278 502 E C -0.062 176.509 176.600 -0.048 0.000 1.049 502 E CA -0.374 55.936 56.400 -0.150 0.000 0.876 502 E CB 0.500 30.109 29.700 -0.151 0.000 1.035 502 E HN 0.198 nan 8.360 nan 0.000 0.419 503 I N 8.101 128.590 120.570 -0.136 0.000 2.574 503 I HA -0.007 4.154 4.170 -0.015 0.000 0.291 503 I C -1.630 174.431 176.117 -0.094 0.000 1.131 503 I CA -1.867 59.390 61.300 -0.071 0.000 1.352 503 I CB 0.046 37.939 38.000 -0.178 0.000 1.431 503 I HN 0.510 nan 8.210 nan 0.000 0.543 504 P HA -0.243 nan 4.420 nan 0.000 0.219 504 P C 1.583 178.891 177.300 0.013 0.000 1.158 504 P CA 2.061 65.178 63.100 0.028 0.000 0.895 504 P CB -0.055 31.696 31.700 0.086 0.000 0.792 505 H N -2.925 116.132 119.070 -0.022 0.000 2.423 505 H HA -0.038 4.508 4.556 -0.017 0.000 0.297 505 H C 1.769 177.076 175.328 -0.036 0.000 1.075 505 H CA 1.214 57.245 56.048 -0.029 0.000 1.342 505 H CB -1.347 28.395 29.762 -0.034 0.000 1.395 505 H HN 0.057 nan 8.280 nan 0.000 0.530 506 C N 1.208 120.115 119.300 -0.655 0.000 2.413 506 C HA -0.162 4.289 4.460 -0.015 0.000 0.278 506 C C 2.752 177.616 174.990 -0.210 0.000 1.224 506 C CA 1.475 60.230 59.018 -0.439 0.000 1.732 506 C CB -0.604 26.858 27.740 -0.462 0.000 2.050 506 C HN 0.711 nan 8.230 nan 0.000 0.463 507 K N 2.575 122.862 120.400 -0.189 0.000 2.001 507 K HA -0.272 4.039 4.320 -0.015 0.000 0.223 507 K C 2.048 178.606 176.600 -0.069 0.000 1.055 507 K CA 2.687 58.901 56.287 -0.121 0.000 0.965 507 K CB -1.116 31.324 32.500 -0.099 0.000 0.730 507 K HN 0.625 nan 8.250 nan 0.000 0.449 508 R N 0.904 121.378 120.500 -0.043 0.000 2.303 508 R HA -0.135 4.196 4.340 -0.015 0.000 0.225 508 R C 0.171 176.469 176.300 -0.004 0.000 1.114 508 R CA 1.723 57.816 56.100 -0.011 0.000 1.007 508 R CB -0.529 29.777 30.300 0.011 0.000 0.861 508 R HN 0.651 nan 8.270 nan 0.000 0.471 509 E N -0.658 119.536 120.200 -0.012 0.000 3.786 509 E HA 0.323 4.664 4.350 -0.015 0.000 0.215 509 E C 0.372 176.967 176.600 -0.007 0.000 1.188 509 E CA -0.335 56.066 56.400 0.001 0.000 1.248 509 E CB 0.947 30.659 29.700 0.020 0.000 1.260 509 E HN 0.263 nan 8.360 nan 0.000 0.426 510 G N 2.820 111.612 108.800 -0.014 0.000 4.886 510 G HA2 -0.451 3.501 3.960 -0.015 0.000 0.305 510 G HA3 -0.451 3.501 3.960 -0.015 0.000 0.305 510 G C 0.149 175.030 174.900 -0.031 0.000 1.483 510 G CA 0.302 45.394 45.100 -0.015 0.000 1.029 510 G HN 0.606 nan 8.290 nan 0.000 0.746 511 K N 1.240 121.622 120.400 -0.031 0.000 2.505 511 K HA 0.222 4.533 4.320 -0.015 0.000 0.272 511 K C -0.046 176.506 176.600 -0.081 0.000 0.963 511 K CA 0.822 57.086 56.287 -0.038 0.000 0.932 511 K CB 0.227 32.716 32.500 -0.018 0.000 0.924 511 K HN 0.348 nan 8.250 nan 0.000 0.520 512 N N 1.389 120.052 118.700 -0.062 0.000 2.844 512 N HA 0.060 4.791 4.740 -0.015 0.000 0.268 512 N C -1.451 173.978 175.510 -0.134 0.000 1.574 512 N CA -0.140 52.845 53.050 -0.109 0.000 0.838 512 N CB 1.109 39.626 38.487 0.050 0.000 1.177 512 N HN 0.743 nan 8.380 nan 0.000 0.495 513 T N -0.719 113.663 114.554 -0.287 0.000 2.855 513 T HA 0.566 4.907 4.350 -0.015 0.000 0.281 513 T C -0.710 173.749 174.700 -0.401 0.000 1.007 513 T CA -0.291 61.706 62.100 -0.172 0.000 1.009 513 T CB 1.304 70.128 68.868 -0.074 0.000 0.983 513 T HN 0.081 nan 8.240 nan 0.000 0.455 514 Y N 0.853 121.157 120.300 0.008 0.000 2.446 514 Y HA 0.660 5.205 4.550 -0.008 0.000 0.345 514 Y C 0.353 176.140 175.900 -0.188 0.000 0.984 514 Y CA -1.066 56.950 58.100 -0.140 0.000 1.058 514 Y CB 2.251 40.549 38.460 -0.270 0.000 1.220 514 Y HN 1.054 nan 8.280 nan 0.000 0.455 515 A N 2.567 125.367 122.820 -0.034 0.000 2.304 515 A HA 0.692 5.004 4.320 -0.015 0.000 0.323 515 A C -1.937 175.524 177.584 -0.206 0.000 1.195 515 A CA -0.578 51.458 52.037 -0.001 0.000 0.826 515 A CB 0.141 19.261 19.000 0.200 0.000 1.184 515 A HN 0.674 nan 8.150 nan 0.000 0.496 516 Y N 2.077 122.466 120.300 0.147 0.000 2.353 516 Y HA 0.565 5.108 4.550 -0.012 0.000 0.340 516 Y C 0.046 175.948 175.900 0.003 0.000 0.972 516 Y CA -0.449 57.711 58.100 0.100 0.000 1.157 516 Y CB 1.144 39.622 38.460 0.030 0.000 1.157 516 Y HN 0.453 nan 8.280 nan 0.000 0.495 517 I N 3.301 123.999 120.570 0.213 0.000 2.478 517 I HA 0.265 4.426 4.170 -0.015 0.000 0.287 517 I C -0.628 175.593 176.117 0.174 0.000 1.042 517 I CA -0.739 60.637 61.300 0.127 0.000 1.067 517 I CB 2.113 40.186 38.000 0.122 0.000 1.233 517 I HN 0.571 nan 8.210 nan 0.000 0.431 518 E N 6.556 126.812 120.200 0.094 0.000 2.191 518 E HA 0.638 4.979 4.350 -0.015 0.000 0.278 518 E C -1.714 174.944 176.600 0.098 0.000 0.972 518 E CA -0.670 55.785 56.400 0.093 0.000 0.804 518 E CB 1.516 31.247 29.700 0.052 0.000 1.110 518 E HN 0.374 nan 8.360 nan 0.000 0.394 519 L N 3.526 124.802 121.223 0.089 0.000 2.381 519 L HA 0.376 4.707 4.340 -0.015 0.000 0.274 519 L C -0.546 176.354 176.870 0.050 0.000 0.988 519 L CA -0.622 54.269 54.840 0.085 0.000 0.824 519 L CB 1.742 43.846 42.059 0.074 0.000 1.263 519 L HN 0.498 nan 8.230 nan 0.000 0.410 520 Q N 2.355 122.191 119.800 0.060 0.000 2.301 520 Q HA 0.695 5.026 4.340 -0.015 0.000 0.267 520 Q C -1.787 174.182 176.000 -0.051 0.000 1.035 520 Q CA -0.382 55.396 55.803 -0.042 0.000 0.856 520 Q CB 2.116 30.817 28.738 -0.061 0.000 1.337 520 Q HN 0.588 nan 8.270 nan 0.000 0.450 521 L N 3.887 124.990 121.223 -0.201 0.000 2.362 521 L HA 0.552 4.884 4.340 -0.015 0.000 0.275 521 L C -1.553 175.099 176.870 -0.364 0.000 0.998 521 L CA -0.720 54.021 54.840 -0.166 0.000 0.820 521 L CB 1.151 43.090 42.059 -0.200 0.000 1.270 521 L HN 0.808 nan 8.230 nan 0.000 0.415 522 Y N 1.848 122.180 120.300 0.053 0.000 2.462 522 Y HA 0.307 4.848 4.550 -0.015 0.000 0.346 522 Y C 0.187 176.285 175.900 0.330 0.000 0.976 522 Y CA -0.652 57.512 58.100 0.106 0.000 1.044 522 Y CB 1.929 40.443 38.460 0.090 0.000 1.230 522 Y HN 0.505 nan 8.280 nan 0.000 0.455 523 E N 1.519 122.012 120.200 0.487 0.000 2.316 523 E HA 0.249 4.590 4.350 -0.015 0.000 0.275 523 E C -0.312 176.349 176.600 0.102 0.000 1.029 523 E CA -0.060 56.553 56.400 0.355 0.000 0.871 523 E CB 1.089 30.955 29.700 0.276 0.000 1.022 523 E HN 0.639 nan 8.360 nan 0.000 0.418 524 V N 4.972 124.836 119.914 -0.083 0.000 2.521 524 V HA 0.046 4.158 4.120 -0.015 0.000 0.239 524 V C 0.913 176.947 176.094 -0.100 0.000 1.053 524 V CA 0.986 63.248 62.300 -0.064 0.000 1.073 524 V CB -0.271 31.517 31.823 -0.059 0.000 0.746 524 V HN 0.737 nan 8.190 nan 0.000 0.476 525 M N -0.594 118.899 119.600 -0.178 0.000 2.744 525 M HA 0.655 5.126 4.480 -0.015 0.000 0.283 525 M C -3.065 173.089 176.300 -0.243 0.000 1.275 525 M CA -1.976 53.233 55.300 -0.152 0.000 0.796 525 M CB 1.924 34.458 32.600 -0.111 0.000 1.739 525 M HN -0.210 nan 8.290 nan 0.000 0.454 526 P HA 0.050 nan 4.420 nan 0.000 0.265 526 P C 0.826 177.985 177.300 -0.236 0.000 1.187 526 P CA 1.560 64.559 63.100 -0.169 0.000 0.766 526 P CB 0.426 32.081 31.700 -0.076 0.000 0.820 527 G N 1.307 109.953 108.800 -0.257 0.000 2.228 527 G HA2 -0.274 3.678 3.960 -0.015 0.000 0.270 527 G HA3 -0.274 3.678 3.960 -0.015 0.000 0.270 527 G C 0.031 174.676 174.900 -0.424 0.000 0.976 527 G CA 0.315 45.287 45.100 -0.214 0.000 0.636 527 G HN 0.719 nan 8.290 nan 0.000 0.542 528 C N 0.369 119.207 119.300 -0.770 0.000 2.345 528 C HA 0.843 5.294 4.460 -0.015 0.000 0.323 528 C C -0.204 174.247 174.990 -0.899 0.000 1.276 528 C CA -0.963 57.680 59.018 -0.624 0.000 1.543 528 C CB 0.037 27.588 27.740 -0.315 0.000 2.211 528 C HN 0.304 nan 8.230 nan 0.000 0.493 529 F N 1.922 121.880 119.950 0.014 0.000 2.613 529 F HA 0.622 5.140 4.527 -0.015 0.000 0.314 529 F C -0.019 175.825 175.800 0.073 0.000 1.075 529 F CA -0.974 57.048 58.000 0.037 0.000 0.945 529 F CB 1.456 40.462 39.000 0.010 0.000 1.310 529 F HN 0.342 nan 8.300 nan 0.000 0.467 530 M N 3.597 123.406 119.600 0.348 0.000 2.018 530 M HA 0.415 4.886 4.480 -0.015 0.000 0.311 530 M C -1.660 174.826 176.300 0.311 0.000 0.928 530 M CA -1.077 54.399 55.300 0.292 0.000 0.911 530 M CB 1.043 33.800 32.600 0.261 0.000 1.447 530 M HN 0.640 nan 8.290 nan 0.000 0.407 531 L N 5.636 127.010 121.223 0.251 0.000 2.536 531 L HA 0.165 4.496 4.340 -0.015 0.000 0.282 531 L C -0.511 176.498 176.870 0.230 0.000 1.147 531 L CA 0.662 55.625 54.840 0.204 0.000 0.936 531 L CB -0.150 42.003 42.059 0.157 0.000 1.279 531 L HN 0.605 nan 8.230 nan 0.000 0.461 532 D N 3.501 124.064 120.400 0.272 0.000 2.325 532 D HA 0.282 4.913 4.640 -0.015 0.000 0.251 532 D C -0.225 176.202 176.300 0.211 0.000 1.196 532 D CA -0.163 54.001 54.000 0.272 0.000 0.866 532 D CB 0.881 41.896 40.800 0.357 0.000 1.101 532 D HN 0.265 nan 8.370 nan 0.000 0.476 533 V N 4.096 124.138 119.914 0.213 0.000 3.211 533 V HA 0.616 4.727 4.120 -0.015 0.000 0.319 533 V C 0.042 176.280 176.094 0.240 0.000 1.096 533 V CA -0.703 61.726 62.300 0.215 0.000 1.029 533 V CB 1.800 33.745 31.823 0.203 0.000 1.137 533 V HN 0.637 nan 8.190 nan 0.000 0.453 534 K N 1.364 121.909 120.400 0.242 0.000 2.474 534 K HA 0.081 4.393 4.320 -0.015 0.000 0.313 534 K C -0.981 175.417 176.600 -0.337 0.000 1.204 534 K CA -0.070 56.223 56.287 0.009 0.000 1.122 534 K CB 1.380 33.882 32.500 0.004 0.000 1.407 534 K HN 0.789 nan 8.250 nan 0.000 0.450 535 S N 2.783 117.815 115.700 -1.113 0.000 2.562 535 S HA 0.187 4.648 4.470 -0.015 0.000 0.281 535 S C 0.536 174.809 174.600 -0.544 0.000 1.333 535 S CA 0.226 57.714 58.200 -1.187 0.000 1.052 535 S CB 0.018 62.168 63.200 -1.750 0.000 0.884 535 S HN 0.683 nan 8.310 nan 0.000 0.506 536 N N 2.735 121.233 118.700 -0.336 0.000 2.387 536 N HA 0.434 5.166 4.740 -0.015 0.000 0.259 536 N C 0.144 175.560 175.510 -0.157 0.000 1.369 536 N CA -0.597 52.323 53.050 -0.217 0.000 0.867 536 N CB 0.733 39.145 38.487 -0.125 0.000 1.341 536 N HN 0.799 nan 8.380 nan 0.000 0.495 537 G N 0.326 108.983 108.800 -0.239 0.000 2.359 537 G HA2 0.129 4.081 3.960 -0.015 0.000 0.314 537 G HA3 0.129 4.081 3.960 -0.015 0.000 0.314 537 G C -2.367 172.426 174.900 -0.178 0.000 1.364 537 G CA -1.007 43.936 45.100 -0.262 0.000 0.978 537 G HN 0.108 nan 8.290 nan 0.000 0.615 538 Y N -0.111 120.293 120.300 0.175 0.000 2.409 538 Y HA 0.827 5.373 4.550 -0.007 0.000 0.343 538 Y C 0.397 176.431 175.900 0.223 0.000 0.973 538 Y CA -1.239 56.971 58.100 0.183 0.000 1.064 538 Y CB 2.697 41.226 38.460 0.116 0.000 1.207 538 Y HN 0.625 nan 8.280 nan 0.000 0.452 539 K N 2.313 122.970 120.400 0.429 0.000 2.656 539 K HA 0.255 4.566 4.320 -0.015 0.000 0.253 539 K C -1.959 174.832 176.600 0.319 0.000 1.002 539 K CA -0.524 55.977 56.287 0.355 0.000 0.880 539 K CB 1.114 33.836 32.500 0.370 0.000 1.232 539 K HN 0.704 nan 8.250 nan 0.000 0.456 540 D N 3.656 124.186 120.400 0.216 0.000 2.256 540 D HA 0.153 4.784 4.640 -0.015 0.000 0.250 540 D C -0.336 176.070 176.300 0.177 0.000 1.093 540 D CA -0.422 53.682 54.000 0.174 0.000 0.882 540 D CB 0.793 41.663 40.800 0.117 0.000 1.185 540 D HN 0.382 nan 8.370 nan 0.000 0.437 541 I N 4.742 125.425 120.570 0.187 0.000 2.453 541 I HA 0.154 4.316 4.170 -0.015 0.000 0.300 541 I C 0.090 176.260 176.117 0.088 0.000 1.159 541 I CA 1.068 62.455 61.300 0.146 0.000 1.379 541 I CB -1.739 36.353 38.000 0.153 0.000 1.460 541 I HN 0.496 nan 8.210 nan 0.000 0.601 542 Y N 2.482 122.830 120.300 0.079 0.000 2.562 542 Y HA -0.112 4.429 4.550 -0.015 0.000 0.040 542 Y C 1.164 177.090 175.900 0.044 0.000 1.750 542 Y CA 0.283 58.417 58.100 0.056 0.000 1.377 542 Y CB -1.803 36.678 38.460 0.035 0.000 2.024 542 Y HN 0.672 nan 8.280 nan 0.000 0.263 543 S N -0.729 115.009 115.700 0.063 0.000 1.936 543 S HA 0.112 4.573 4.470 -0.015 0.000 0.184 543 S C 0.118 174.799 174.600 0.136 0.000 0.757 543 S CA 0.607 58.860 58.200 0.090 0.000 1.740 543 S CB -0.716 62.522 63.200 0.063 0.000 1.156 543 S HN 1.866 nan 8.310 nan 0.000 0.474 544 H N 1.867 120.959 119.070 0.036 0.000 2.885 544 H HA 0.470 5.016 4.556 -0.016 0.000 0.263 544 H C -2.006 173.339 175.328 0.027 0.000 1.564 544 H CA -0.581 55.486 56.048 0.032 0.000 1.632 544 H CB 0.251 30.030 29.762 0.029 0.000 1.650 544 H HN -0.219 nan 8.280 nan 0.000 0.928 545 P HA -0.220 nan 4.420 nan 0.000 0.224 545 P C -0.924 176.354 177.300 -0.037 0.000 1.138 545 P CA 1.842 64.737 63.100 -0.341 0.000 0.791 545 P CB -0.216 31.183 31.700 -0.502 0.000 0.750 546 E N -3.685 116.560 120.200 0.074 0.000 2.421 546 E HA 0.405 4.747 4.350 -0.015 0.000 0.278 546 E C -0.952 175.719 176.600 0.119 0.000 1.141 546 E CA -0.990 55.465 56.400 0.092 0.000 0.880 546 E CB 1.127 30.888 29.700 0.101 0.000 1.381 546 E HN -0.088 nan 8.360 nan 0.000 0.436 547 R N -1.296 119.255 120.500 0.085 0.000 0.981 547 R HA 0.021 4.352 4.340 -0.015 0.000 0.433 547 R C -1.268 175.078 176.300 0.076 0.000 1.362 547 R CA 0.666 56.814 56.100 0.081 0.000 1.069 547 R CB -1.211 29.144 30.300 0.091 0.000 3.202 547 R HN 0.917 nan 8.270 nan 0.000 0.525 548 T N -0.092 114.503 114.554 0.068 0.000 3.847 548 T HA 0.375 4.716 4.350 -0.015 0.000 0.174 548 T C -1.575 173.171 174.700 0.076 0.000 0.512 548 T CA 0.182 62.323 62.100 0.067 0.000 0.896 548 T CB -0.038 68.867 68.868 0.062 0.000 1.363 548 T HN 0.899 nan 8.240 nan 0.000 0.515 549 A N 3.336 126.206 122.820 0.083 0.000 2.276 549 A HA 0.711 5.022 4.320 -0.015 0.000 0.300 549 A C 0.700 178.344 177.584 0.098 0.000 1.235 549 A CA -0.028 52.089 52.037 0.132 0.000 0.867 549 A CB 0.442 19.521 19.000 0.131 0.000 1.137 549 A HN 0.781 nan 8.150 nan 0.000 0.527 550 D N 1.896 122.391 120.400 0.158 0.000 3.127 550 D HA 0.039 4.670 4.640 -0.015 0.000 0.177 550 D C 0.940 177.121 176.300 -0.199 0.000 1.288 550 D CA 0.795 54.800 54.000 0.009 0.000 1.529 550 D CB -0.621 40.227 40.800 0.080 0.000 1.196 550 D HN 0.990 nan 8.370 nan 0.000 0.174 551 H N 0.170 119.247 119.070 0.012 0.000 4.847 551 H HA -0.118 4.429 4.556 -0.014 0.000 0.134 551 H C 0.391 175.723 175.328 0.007 0.000 0.716 551 H CA 1.957 58.010 56.048 0.009 0.000 1.208 551 H CB -1.722 28.046 29.762 0.008 0.000 0.855 551 H HN 0.867 nan 8.280 nan 0.000 0.459 552 G N -0.233 108.433 108.800 -0.223 0.000 1.843 552 G HA2 0.412 4.363 3.960 -0.015 0.000 0.278 552 G HA3 0.412 4.363 3.960 -0.015 0.000 0.278 552 G C -0.895 173.927 174.900 -0.130 0.000 1.708 552 G CA -0.347 44.687 45.100 -0.111 0.000 0.918 552 G HN 0.322 nan 8.290 nan 0.000 0.661 553 M N 2.067 121.621 119.600 -0.077 0.000 2.167 553 M HA 0.465 4.936 4.480 -0.015 0.000 0.333 553 M C 0.582 176.852 176.300 -0.050 0.000 1.030 553 M CA 0.076 55.345 55.300 -0.051 0.000 0.963 553 M CB 1.325 33.910 32.600 -0.025 0.000 1.589 553 M HN 1.109 nan 8.290 nan 0.000 0.431 554 D N 3.014 123.387 120.400 -0.046 0.000 7.152 554 D HA -0.114 4.518 4.640 -0.015 0.000 0.171 554 D C 0.162 176.447 176.300 -0.025 0.000 1.168 554 D CA 1.155 55.136 54.000 -0.032 0.000 0.899 554 D CB -0.985 39.805 40.800 -0.017 0.000 1.500 554 D HN 0.765 nan 8.370 nan 0.000 0.850 555 D N 0.601 120.982 120.400 -0.031 0.000 2.482 555 D HA 0.004 4.635 4.640 -0.015 0.000 0.228 555 D C 0.724 177.037 176.300 0.021 0.000 1.257 555 D CA -0.399 53.595 54.000 -0.011 0.000 0.885 555 D CB 0.415 41.210 40.800 -0.008 0.000 1.242 555 D HN 0.610 nan 8.370 nan 0.000 0.520 556 L N -0.362 120.881 121.223 0.033 0.000 2.999 556 L HA -0.062 4.269 4.340 -0.015 0.000 0.304 556 L C 1.095 178.026 176.870 0.100 0.000 1.104 556 L CA 1.623 56.501 54.840 0.063 0.000 0.911 556 L CB -1.189 40.914 42.059 0.073 0.000 1.341 556 L HN 0.640 nan 8.230 nan 0.000 0.487 557 K N 3.270 123.720 120.400 0.084 0.000 2.299 557 K HA 0.586 4.897 4.320 -0.015 0.000 0.268 557 K C 0.332 177.032 176.600 0.166 0.000 1.075 557 K CA 0.125 56.476 56.287 0.108 0.000 0.936 557 K CB 1.115 33.612 32.500 -0.005 0.000 1.228 557 K HN 0.685 nan 8.250 nan 0.000 0.454 558 S N 0.480 116.371 115.700 0.318 0.000 2.645 558 S HA 0.267 4.728 4.470 -0.015 0.000 0.266 558 S C 1.058 175.861 174.600 0.338 0.000 1.258 558 S CA 0.301 58.681 58.200 0.300 0.000 0.990 558 S CB 1.245 64.617 63.200 0.286 0.000 0.967 558 S HN 0.515 nan 8.310 nan 0.000 0.556 559 S N 0.610 116.424 115.700 0.189 0.000 2.558 559 S HA 0.307 4.768 4.470 -0.015 0.000 0.217 559 S C -0.595 173.816 174.600 -0.314 0.000 0.975 559 S CA 0.057 58.215 58.200 -0.070 0.000 0.912 559 S CB -0.463 62.529 63.200 -0.346 0.000 0.776 559 S HN 0.575 nan 8.310 nan 0.000 0.526 560 F N 1.068 121.159 119.950 0.236 0.000 2.538 560 F HA 0.416 4.939 4.527 -0.006 0.000 0.325 560 F C -1.946 173.806 175.800 -0.081 0.000 1.066 560 F CA -2.425 55.647 58.000 0.120 0.000 0.946 560 F CB 0.966 39.964 39.000 -0.004 0.000 1.199 560 F HN -0.242 nan 8.300 nan 0.000 0.473 561 P HA -0.098 nan 4.420 nan 0.000 0.247 561 P C 1.575 179.011 177.300 0.227 0.000 1.225 561 P CA 0.558 63.787 63.100 0.214 0.000 0.768 561 P CB -0.240 31.538 31.700 0.129 0.000 1.020 562 F N 2.087 122.143 119.950 0.177 0.000 2.045 562 F HA -0.262 4.256 4.527 -0.016 0.000 0.297 562 F C 1.968 177.661 175.800 -0.178 0.000 1.114 562 F CA 1.676 59.672 58.000 -0.007 0.000 1.207 562 F CB -1.265 37.720 39.000 -0.025 0.000 0.964 562 F HN -0.215 nan 8.300 nan 0.000 0.486 563 L N -0.054 120.780 121.223 -0.649 0.000 2.046 563 L HA -0.235 4.096 4.340 -0.015 0.000 0.208 563 L C 2.277 178.964 176.870 -0.304 0.000 1.077 563 L CA 1.596 56.030 54.840 -0.676 0.000 0.747 563 L CB -0.967 40.681 42.059 -0.686 0.000 0.896 563 L HN 0.141 nan 8.230 nan 0.000 0.432 564 D N 0.344 120.720 120.400 -0.040 0.000 2.228 564 D HA -0.167 4.464 4.640 -0.015 0.000 0.203 564 D C 2.020 178.273 176.300 -0.079 0.000 0.988 564 D CA 1.582 55.602 54.000 0.033 0.000 0.864 564 D CB 0.125 41.002 40.800 0.129 0.000 0.928 564 D HN 0.470 nan 8.370 nan 0.000 0.469 565 L N -2.196 118.903 121.223 -0.207 0.000 2.537 565 L HA 0.181 4.512 4.340 -0.015 0.000 0.224 565 L C 2.403 178.971 176.870 -0.503 0.000 1.065 565 L CA -0.024 54.618 54.840 -0.330 0.000 0.860 565 L CB -0.864 40.946 42.059 -0.415 0.000 1.086 565 L HN -0.088 nan 8.230 nan 0.000 0.482 566 C N 2.113 121.084 119.300 -0.548 0.000 2.353 566 C HA -0.295 4.156 4.460 -0.015 0.000 0.272 566 C C 3.324 178.143 174.990 -0.286 0.000 1.165 566 C CA 1.955 60.694 59.018 -0.465 0.000 1.786 566 C CB -1.070 26.258 27.740 -0.686 0.000 2.071 566 C HN 0.756 nan 8.230 nan 0.000 0.451 567 A N -0.841 121.837 122.820 -0.238 0.000 1.883 567 A HA -0.264 4.047 4.320 -0.015 0.000 0.217 567 A C 2.050 179.577 177.584 -0.095 0.000 1.186 567 A CA 2.436 54.390 52.037 -0.138 0.000 0.624 567 A CB -0.658 18.294 19.000 -0.080 0.000 0.822 567 A HN 0.542 nan 8.150 nan 0.000 0.444 568 M N -0.218 119.345 119.600 -0.062 0.000 2.132 568 M HA -0.012 4.459 4.480 -0.015 0.000 0.263 568 M C 1.906 178.270 176.300 0.107 0.000 1.065 568 M CA 1.272 56.605 55.300 0.054 0.000 1.122 568 M CB -0.947 31.747 32.600 0.156 0.000 1.365 568 M HN 0.442 nan 8.290 nan 0.000 0.411 569 L N -0.690 120.600 121.223 0.112 0.000 1.956 569 L HA -0.268 4.064 4.340 -0.015 0.000 0.216 569 L C 2.154 178.997 176.870 -0.044 0.000 1.073 569 L CA 1.917 56.854 54.840 0.163 0.000 0.762 569 L CB -0.655 41.485 42.059 0.135 0.000 0.889 569 L HN 0.165 nan 8.230 nan 0.000 0.433 570 V N -0.386 119.419 119.914 -0.181 0.000 2.380 570 V HA -0.390 3.721 4.120 -0.015 0.000 0.251 570 V C 2.585 178.390 176.094 -0.482 0.000 1.063 570 V CA 2.052 64.081 62.300 -0.452 0.000 1.055 570 V CB -0.857 30.689 31.823 -0.461 0.000 0.657 570 V HN 0.657 nan 8.190 nan 0.000 0.455 571 C N -0.607 118.572 119.300 -0.201 0.000 2.432 571 C HA -0.059 4.392 4.460 -0.015 0.000 0.280 571 C C 2.683 177.657 174.990 -0.027 0.000 1.353 571 C CA 0.350 59.316 59.018 -0.087 0.000 1.766 571 C CB -0.933 26.801 27.740 -0.010 0.000 1.924 571 C HN 0.478 nan 8.230 nan 0.000 0.509 572 K N 1.182 121.571 120.400 -0.020 0.000 2.044 572 K HA 0.123 4.434 4.320 -0.015 0.000 0.204 572 K C 1.828 178.450 176.600 0.038 0.000 1.049 572 K CA 0.933 57.239 56.287 0.033 0.000 0.945 572 K CB -0.870 31.666 32.500 0.060 0.000 0.724 572 K HN 0.460 nan 8.250 nan 0.000 0.440 573 L N 0.074 121.282 121.223 -0.025 0.000 2.187 573 L HA -0.086 4.245 4.340 -0.015 0.000 0.213 573 L C 1.661 178.716 176.870 0.309 0.000 1.100 573 L CA 1.147 56.026 54.840 0.065 0.000 0.765 573 L CB -0.345 41.722 42.059 0.012 0.000 0.904 573 L HN 0.078 nan 8.230 nan 0.000 0.437 574 F N -0.620 119.360 119.950 0.049 0.000 2.660 574 F HA 0.146 4.665 4.527 -0.013 0.000 0.297 574 F C 1.034 176.854 175.800 0.034 0.000 1.132 574 F CA -0.854 57.169 58.000 0.039 0.000 1.372 574 F CB 0.119 39.139 39.000 0.034 0.000 1.003 574 F HN 0.105 nan 8.300 nan 0.000 0.524 575 S N 0.000 115.820 115.700 0.200 0.000 2.498 575 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 575 S CA 0.000 58.274 58.200 0.124 0.000 1.107 575 S CB 0.000 63.260 63.200 0.100 0.000 0.593 575 S HN 0.000 nan 8.310 nan 0.000 0.517