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 2x6g_1_A DATA FIRST_RESID 5 DATA SEQUENCE ADTPTAccFS YTSRQIPQNF IAAYFETSSQ cSKPGVIFLT KRSRQVcADP DATA SEQUENCE SEEWVQKYVS DLELSA 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.576 177.584 -0.013 0.000 1.274 5 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 5 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 6 D N 1.043 121.436 120.400 -0.011 0.000 2.708 6 D HA -0.151 4.489 4.640 0.001 0.000 0.236 6 D C 0.579 176.875 176.300 -0.007 0.000 1.146 6 D CA 1.976 55.972 54.000 -0.007 0.000 0.662 6 D CB -1.325 39.472 40.800 -0.004 0.000 1.059 6 D HN 1.250 nan 8.370 nan 0.000 0.428 7 T N -2.180 112.367 114.554 -0.012 0.000 2.899 7 T HA 0.579 4.930 4.350 0.001 0.000 0.284 7 T C -1.794 172.904 174.700 -0.004 0.000 1.004 7 T CA -1.391 60.702 62.100 -0.011 0.000 1.043 7 T CB 1.806 70.660 68.868 -0.023 0.000 1.013 7 T HN -0.214 nan 8.240 nan 0.000 0.518 8 P HA 0.312 nan 4.420 nan 0.000 0.270 8 P C -0.353 176.955 177.300 0.015 0.000 1.223 8 P CA -0.388 62.721 63.100 0.016 0.000 0.785 8 P CB 0.291 32.007 31.700 0.025 0.000 0.923 9 T N -1.215 113.356 114.554 0.028 0.000 2.856 9 T HA 0.685 5.036 4.350 0.001 0.000 0.283 9 T C -0.524 174.215 174.700 0.064 0.000 1.008 9 T CA -0.839 61.282 62.100 0.035 0.000 0.997 9 T CB 0.814 69.696 68.868 0.023 0.000 0.992 9 T HN 0.442 nan 8.240 nan 0.000 0.454 10 A N 2.711 125.597 122.820 0.111 0.000 2.363 10 A HA 0.628 4.948 4.320 0.001 0.000 0.270 10 A C 0.151 177.759 177.584 0.040 0.000 1.121 10 A CA -0.570 51.543 52.037 0.127 0.000 0.800 10 A CB -0.359 18.812 19.000 0.285 0.000 1.052 10 A HN 1.028 nan 8.150 nan 0.000 0.493 11 c N 1.046 119.616 118.600 -0.050 0.000 2.797 11 c HA 0.563 5.133 4.570 0.001 0.000 0.306 11 c C -0.102 173.775 174.090 -0.356 0.000 1.207 11 c CA -0.701 55.485 56.329 -0.239 0.000 1.507 11 c CB 1.065 43.368 42.510 -0.344 0.000 2.028 11 c HN 0.881 nan 8.230 nan 0.000 0.475 12 c N 2.034 120.363 118.600 -0.451 0.000 2.295 12 c HA 0.511 5.081 4.570 0.001 0.000 0.331 12 c C 0.585 174.272 174.090 -0.672 0.000 1.280 12 c CA -0.216 55.865 56.329 -0.414 0.000 1.746 12 c CB -0.768 41.618 42.510 -0.207 0.000 2.328 12 c HN 0.920 nan 8.230 nan 0.000 0.521 13 F N 1.361 121.185 119.950 -0.210 0.000 2.724 13 F HA 0.183 4.709 4.527 -0.001 0.000 0.306 13 F C 1.432 177.037 175.800 -0.323 0.000 1.100 13 F CA 0.136 58.005 58.000 -0.217 0.000 1.255 13 F CB 0.094 39.024 39.000 -0.116 0.000 1.072 13 F HN 0.633 nan 8.300 nan 0.000 0.589 14 S N -1.704 113.829 115.700 -0.278 0.000 2.638 14 S HA 0.740 5.211 4.470 0.001 0.000 0.274 14 S C -1.531 172.770 174.600 -0.500 0.000 1.157 14 S CA -0.620 57.369 58.200 -0.351 0.000 0.826 14 S CB 2.100 65.248 63.200 -0.086 0.000 1.139 14 S HN -0.027 nan 8.310 nan 0.000 0.474 15 Y N 0.201 120.538 120.300 0.060 0.000 2.545 15 Y HA 0.567 5.118 4.550 0.001 0.000 0.348 15 Y C 0.553 176.518 175.900 0.108 0.000 1.002 15 Y CA -0.873 57.271 58.100 0.072 0.000 1.039 15 Y CB 1.293 39.787 38.460 0.056 0.000 1.271 15 Y HN 0.884 nan 8.280 nan 0.000 0.467 16 T N -1.531 113.213 114.554 0.316 0.000 2.946 16 T HA 0.039 4.390 4.350 0.001 0.000 0.311 16 T C 0.905 175.754 174.700 0.249 0.000 1.063 16 T CA 0.008 62.257 62.100 0.249 0.000 1.139 16 T CB 0.703 69.725 68.868 0.255 0.000 0.994 16 T HN 0.720 nan 8.240 nan 0.000 0.547 17 S N 1.871 117.668 115.700 0.162 0.000 2.387 17 S HA 0.021 4.491 4.470 0.001 0.000 0.226 17 S C 1.069 175.729 174.600 0.101 0.000 1.026 17 S CA 0.525 58.804 58.200 0.131 0.000 0.972 17 S CB -0.037 63.212 63.200 0.082 0.000 0.814 17 S HN 0.535 nan 8.310 nan 0.000 0.477 18 R N 2.034 122.558 120.500 0.040 0.000 2.486 18 R HA 0.301 4.641 4.340 0.001 0.000 0.286 18 R C -0.009 176.099 176.300 -0.319 0.000 0.999 18 R CA -0.426 55.616 56.100 -0.095 0.000 0.993 18 R CB 0.468 30.711 30.300 -0.096 0.000 1.084 18 R HN 0.359 nan 8.270 nan 0.000 0.487 19 Q N 2.678 122.081 119.800 -0.661 0.000 2.274 19 Q HA 0.066 4.406 4.340 0.001 0.000 0.280 19 Q C -0.377 175.072 176.000 -0.919 0.000 1.047 19 Q CA 0.170 55.070 55.803 -1.505 0.000 0.907 19 Q CB 0.383 28.313 28.738 -1.347 0.000 1.171 19 Q HN 0.448 nan 8.270 nan 0.000 0.381 20 I N 7.456 127.446 120.570 -0.967 0.000 2.496 20 I HA 0.166 4.336 4.170 0.001 0.000 0.285 20 I C -1.908 174.023 176.117 -0.310 0.000 1.080 20 I CA -2.281 58.787 61.300 -0.387 0.000 1.404 20 I CB 0.717 38.645 38.000 -0.120 0.000 1.403 20 I HN 0.528 nan 8.210 nan 0.000 0.539 21 P HA -0.105 nan 4.420 nan 0.000 0.260 21 P C 0.332 177.389 177.300 -0.406 0.000 1.172 21 P CA 0.352 63.129 63.100 -0.540 0.000 0.760 21 P CB 0.446 31.452 31.700 -1.157 0.000 0.773 22 Q N 4.011 123.611 119.800 -0.332 0.000 2.226 22 Q HA -0.220 4.121 4.340 0.001 0.000 0.204 22 Q C 1.430 177.220 176.000 -0.350 0.000 0.975 22 Q CA 1.460 56.907 55.803 -0.594 0.000 0.866 22 Q CB -0.164 28.073 28.738 -0.836 0.000 0.915 22 Q HN 0.449 nan 8.270 nan 0.000 0.440 23 N N -0.414 118.135 118.700 -0.251 0.000 2.571 23 N HA -0.139 4.601 4.740 0.001 0.000 0.189 23 N C 0.724 176.339 175.510 0.176 0.000 1.154 23 N CA 0.800 53.806 53.050 -0.074 0.000 0.907 23 N CB -0.515 37.937 38.487 -0.059 0.000 0.977 23 N HN 0.384 nan 8.380 nan 0.000 0.449 24 F N 0.014 119.914 119.950 -0.082 0.000 2.754 24 F HA 0.282 4.809 4.527 0.001 0.000 0.297 24 F C 0.541 176.327 175.800 -0.024 0.000 1.122 24 F CA -0.611 57.365 58.000 -0.041 0.000 1.400 24 F CB 0.575 39.558 39.000 -0.029 0.000 1.117 24 F HN -0.079 nan 8.300 nan 0.000 0.587 25 I N 0.604 121.242 120.570 0.112 0.000 2.353 25 I HA 0.194 4.365 4.170 0.001 0.000 0.293 25 I C 0.819 176.988 176.117 0.087 0.000 0.992 25 I CA 0.063 61.409 61.300 0.077 0.000 1.268 25 I CB 1.192 39.150 38.000 -0.071 0.000 1.387 25 I HN -0.053 nan 8.210 nan 0.000 0.478 26 A N 4.982 127.891 122.820 0.149 0.000 2.070 26 A HA 0.759 5.079 4.320 0.001 0.000 0.202 26 A C 0.747 178.441 177.584 0.184 0.000 1.277 26 A CA 0.602 52.720 52.037 0.136 0.000 0.872 26 A CB 0.426 19.495 19.000 0.114 0.000 0.933 26 A HN 0.763 nan 8.150 nan 0.000 0.475 27 A N -1.424 121.557 122.820 0.268 0.000 2.586 27 A HA 0.675 4.996 4.320 0.001 0.000 0.290 27 A C -1.094 176.767 177.584 0.462 0.000 1.086 27 A CA -0.132 52.093 52.037 0.313 0.000 0.665 27 A CB 0.393 19.515 19.000 0.203 0.000 1.279 27 A HN 1.396 nan 8.150 nan 0.000 0.423 28 Y N -1.311 119.122 120.300 0.221 0.000 2.655 28 Y HA 0.870 5.421 4.550 0.002 0.000 0.336 28 Y C -1.267 174.718 175.900 0.142 0.000 1.154 28 Y CA -1.607 56.554 58.100 0.103 0.000 1.055 28 Y CB 1.402 39.873 38.460 0.018 0.000 1.295 28 Y HN 1.626 nan 8.280 nan 0.000 0.465 29 F N -0.452 119.262 119.950 -0.393 0.000 2.665 29 F HA 0.538 5.065 4.527 0.001 0.000 0.308 29 F C -1.628 174.064 175.800 -0.181 0.000 1.112 29 F CA -1.240 56.436 58.000 -0.540 0.000 0.972 29 F CB 1.816 40.605 39.000 -0.353 0.000 1.295 29 F HN 0.750 nan 8.300 nan 0.000 0.440 30 E N 2.577 122.822 120.200 0.075 0.000 2.229 30 E HA 0.360 4.711 4.350 0.001 0.000 0.283 30 E C -0.262 176.404 176.600 0.110 0.000 1.030 30 E CA -0.567 55.858 56.400 0.042 0.000 0.836 30 E CB 1.113 30.877 29.700 0.106 0.000 1.068 30 E HN 0.824 nan 8.360 nan 0.000 0.401 31 T N 1.738 116.268 114.554 -0.040 0.000 2.900 31 T HA 0.024 4.374 4.350 0.001 0.000 0.307 31 T C 0.593 175.330 174.700 0.061 0.000 1.065 31 T CA -0.723 61.406 62.100 0.049 0.000 1.105 31 T CB 1.422 70.249 68.868 -0.069 0.000 0.979 31 T HN 0.353 nan 8.240 nan 0.000 0.544 32 S N 1.123 116.870 115.700 0.077 0.000 2.552 32 S HA 0.069 4.539 4.470 0.001 0.000 0.289 32 S C 1.680 176.284 174.600 0.007 0.000 1.304 32 S CA -0.140 58.081 58.200 0.036 0.000 1.063 32 S CB -0.062 63.155 63.200 0.029 0.000 0.848 32 S HN 1.061 nan 8.310 nan 0.000 0.499 33 S N 3.694 119.398 115.700 0.006 0.000 2.537 33 S HA -0.126 4.344 4.470 0.001 0.000 0.240 33 S C 1.391 175.990 174.600 -0.002 0.000 0.981 33 S CA 0.926 59.125 58.200 -0.002 0.000 0.948 33 S CB -0.390 62.810 63.200 0.000 0.000 0.759 33 S HN 0.857 nan 8.310 nan 0.000 0.531 34 Q N 0.169 119.969 119.800 0.001 0.000 2.224 34 Q HA 0.068 4.408 4.340 0.001 0.000 0.203 34 Q C 0.753 176.754 176.000 0.001 0.000 0.970 34 Q CA 0.570 56.376 55.803 0.005 0.000 0.865 34 Q CB -0.427 28.316 28.738 0.009 0.000 0.922 34 Q HN 0.587 nan 8.270 nan 0.000 0.445 35 c N 1.287 119.875 118.600 -0.020 0.000 2.679 35 c HA -0.026 4.545 4.570 0.001 0.000 0.417 35 c C 2.247 176.312 174.090 -0.042 0.000 1.302 35 c CA 0.155 56.449 56.329 -0.058 0.000 1.973 35 c CB 0.536 42.970 42.510 -0.127 0.000 2.715 35 c HN 0.573 nan 8.230 nan 0.000 0.628 36 S N 1.405 117.088 115.700 -0.029 0.000 2.402 36 S HA -0.054 4.417 4.470 0.001 0.000 0.229 36 S C 0.366 174.965 174.600 -0.003 0.000 1.021 36 S CA 0.913 59.128 58.200 0.025 0.000 0.974 36 S CB -0.087 63.189 63.200 0.126 0.000 0.800 36 S HN 0.830 nan 8.310 nan 0.000 0.484 37 K N 1.787 122.144 120.400 -0.071 0.000 2.281 37 K HA 0.553 4.873 4.320 0.001 0.000 0.242 37 K C -2.887 173.697 176.600 -0.027 0.000 0.971 37 K CA -2.623 53.646 56.287 -0.029 0.000 0.834 37 K CB 1.178 33.661 32.500 -0.028 0.000 1.181 37 K HN 0.090 nan 8.250 nan 0.000 0.435 38 P HA 0.212 nan 4.420 nan 0.000 0.272 38 P C -0.594 176.735 177.300 0.047 0.000 1.230 38 P CA -0.319 62.781 63.100 0.000 0.000 0.788 38 P CB 0.886 32.570 31.700 -0.027 0.000 0.949 39 G N -0.764 108.017 108.800 -0.031 0.000 2.691 39 G HA2 0.466 4.427 3.960 0.001 0.000 0.298 39 G HA3 0.466 4.427 3.960 0.001 0.000 0.298 39 G C -1.513 173.284 174.900 -0.171 0.000 1.471 39 G CA -0.512 44.571 45.100 -0.028 0.000 0.912 39 G HN 0.557 nan 8.290 nan 0.000 0.553 40 V N 0.733 120.486 119.914 -0.267 0.000 2.604 40 V HA 0.870 4.990 4.120 0.001 0.000 0.305 40 V C -0.522 175.249 176.094 -0.537 0.000 1.043 40 V CA -1.126 60.921 62.300 -0.422 0.000 0.888 40 V CB 1.403 32.928 31.823 -0.496 0.000 0.995 40 V HN 0.678 nan 8.190 nan 0.000 0.429 41 I N 5.757 125.935 120.570 -0.653 0.000 2.336 41 I HA 0.489 4.660 4.170 0.001 0.000 0.292 41 I C -0.798 175.057 176.117 -0.436 0.000 0.991 41 I CA -0.182 60.800 61.300 -0.530 0.000 1.227 41 I CB 1.385 38.965 38.000 -0.699 0.000 1.366 41 I HN 0.538 nan 8.210 nan 0.000 0.466 42 F N 6.129 126.109 119.950 0.051 0.000 2.422 42 F HA 0.464 4.991 4.527 0.001 0.000 0.333 42 F C -0.158 175.723 175.800 0.135 0.000 1.095 42 F CA -0.833 57.260 58.000 0.155 0.000 1.038 42 F CB 1.457 40.601 39.000 0.239 0.000 1.156 42 F HN 0.204 nan 8.300 nan 0.000 0.483 43 L N 3.415 124.851 121.223 0.354 0.000 2.272 43 L HA 0.462 4.802 4.340 0.001 0.000 0.289 43 L C 0.417 177.420 176.870 0.222 0.000 1.032 43 L CA -0.240 54.743 54.840 0.239 0.000 0.810 43 L CB 0.772 42.946 42.059 0.191 0.000 1.205 43 L HN 0.779 nan 8.230 nan 0.000 0.422 44 T N 0.927 115.586 114.554 0.176 0.000 2.766 44 T HA 0.184 4.534 4.350 0.001 0.000 0.295 44 T C 1.092 175.847 174.700 0.090 0.000 1.024 44 T CA -0.256 61.926 62.100 0.137 0.000 1.018 44 T CB 0.548 69.472 68.868 0.094 0.000 1.002 44 T HN 0.686 nan 8.240 nan 0.000 0.532 45 K N -0.081 120.355 120.400 0.059 0.000 2.280 45 K HA -0.014 4.307 4.320 0.001 0.000 0.202 45 K C 2.084 178.685 176.600 0.003 0.000 1.047 45 K CA 0.888 57.194 56.287 0.031 0.000 0.942 45 K CB -0.021 32.488 32.500 0.014 0.000 0.739 45 K HN 0.441 nan 8.250 nan 0.000 0.457 46 R N 0.288 120.776 120.500 -0.020 0.000 2.391 46 R HA 0.123 4.463 4.340 0.001 0.000 0.249 46 R C 0.013 176.319 176.300 0.010 0.000 0.957 46 R CA 0.151 56.238 56.100 -0.022 0.000 1.093 46 R CB 0.303 30.568 30.300 -0.058 0.000 1.156 46 R HN 0.023 nan 8.270 nan 0.000 0.526 47 S N 0.806 116.528 115.700 0.036 0.000 3.586 47 S HA -0.195 4.276 4.470 0.001 0.000 0.309 47 S C 0.283 174.920 174.600 0.061 0.000 1.195 47 S CA 0.863 59.096 58.200 0.054 0.000 0.895 47 S CB -1.204 62.021 63.200 0.041 0.000 0.983 47 S HN 0.582 nan 8.310 nan 0.000 0.563 48 R N 1.378 121.917 120.500 0.065 0.000 2.308 48 R HA 0.342 4.682 4.340 0.001 0.000 0.305 48 R C -0.133 176.233 176.300 0.109 0.000 1.053 48 R CA -0.280 55.865 56.100 0.075 0.000 0.957 48 R CB 0.498 30.836 30.300 0.064 0.000 1.022 48 R HN 0.375 nan 8.270 nan 0.000 0.461 49 Q N 3.266 123.128 119.800 0.103 0.000 2.278 49 Q HA 0.332 4.672 4.340 0.001 0.000 0.257 49 Q C -0.886 175.185 176.000 0.118 0.000 0.928 49 Q CA -0.776 55.095 55.803 0.115 0.000 0.932 49 Q CB 2.081 30.876 28.738 0.094 0.000 1.221 49 Q HN 0.533 nan 8.270 nan 0.000 0.434 50 V N -0.681 119.327 119.914 0.158 0.000 2.638 50 V HA 0.499 4.619 4.120 0.001 0.000 0.306 50 V C -0.321 175.875 176.094 0.170 0.000 1.052 50 V CA -1.087 61.321 62.300 0.180 0.000 0.885 50 V CB 1.389 33.364 31.823 0.254 0.000 0.999 50 V HN 0.822 nan 8.190 nan 0.000 0.424 51 c N 4.475 123.155 118.600 0.133 0.000 2.593 51 c HA 0.873 5.443 4.570 0.001 0.000 0.409 51 c C 0.892 175.144 174.090 0.271 0.000 1.304 51 c CA 0.754 57.155 56.329 0.121 0.000 2.007 51 c CB -0.064 42.486 42.510 0.067 0.000 2.614 51 c HN 1.355 nan 8.230 nan 0.000 0.585 52 A N 2.427 125.358 122.820 0.184 0.000 2.539 52 A HA 0.626 4.946 4.320 0.001 0.000 0.296 52 A C -1.212 176.184 177.584 -0.314 0.000 1.073 52 A CA -0.356 51.728 52.037 0.079 0.000 0.700 52 A CB 1.028 20.113 19.000 0.141 0.000 1.296 52 A HN 0.743 nan 8.150 nan 0.000 0.405 53 D N 1.938 121.921 120.400 -0.694 0.000 2.316 53 D HA 0.364 5.005 4.640 0.001 0.000 0.245 53 D C -1.532 174.381 176.300 -0.645 0.000 1.171 53 D CA -1.833 51.520 54.000 -1.078 0.000 0.856 53 D CB 1.415 41.586 40.800 -1.047 0.000 1.090 53 D HN 0.157 nan 8.370 nan 0.000 0.476 54 P HA -0.049 nan 4.420 nan 0.000 0.230 54 P C 0.995 178.113 177.300 -0.303 0.000 1.158 54 P CA 0.392 63.280 63.100 -0.353 0.000 0.769 54 P CB 0.427 31.983 31.700 -0.240 0.000 0.807 55 S N -0.671 114.848 115.700 -0.301 0.000 2.428 55 S HA -0.038 4.432 4.470 0.001 0.000 0.230 55 S C 0.972 175.434 174.600 -0.231 0.000 1.014 55 S CA 0.675 58.743 58.200 -0.219 0.000 0.957 55 S CB -0.399 62.697 63.200 -0.173 0.000 0.784 55 S HN 0.234 nan 8.310 nan 0.000 0.499 56 E N 1.373 121.372 120.200 -0.335 0.000 2.373 56 E HA 0.050 4.401 4.350 0.001 0.000 0.267 56 E C 0.999 177.397 176.600 -0.337 0.000 1.032 56 E CA -0.044 56.161 56.400 -0.325 0.000 0.889 56 E CB 1.006 30.424 29.700 -0.470 0.000 0.984 56 E HN 0.321 nan 8.360 nan 0.000 0.425 57 E N 4.712 124.808 120.200 -0.174 0.000 2.208 57 E HA -0.148 4.202 4.350 0.001 0.000 0.193 57 E C 1.773 178.312 176.600 -0.102 0.000 0.988 57 E CA 1.229 57.562 56.400 -0.113 0.000 0.828 57 E CB -0.211 29.470 29.700 -0.031 0.000 0.763 57 E HN 0.741 nan 8.360 nan 0.000 0.478 58 W N 1.204 122.400 121.300 -0.174 0.000 2.363 58 W HA -0.146 4.514 4.660 -0.000 0.000 0.296 58 W C 1.648 177.890 176.519 -0.462 0.000 1.212 58 W CA 1.509 58.660 57.345 -0.325 0.000 1.260 58 W CB -1.003 28.205 29.460 -0.419 0.000 1.131 58 W HN 0.102 nan 8.180 nan 0.000 0.530 59 V N 0.803 120.093 119.914 -1.041 0.000 2.453 59 V HA -0.228 3.892 4.120 0.001 0.000 0.247 59 V C 2.547 178.485 176.094 -0.260 0.000 1.048 59 V CA 1.848 63.674 62.300 -0.790 0.000 1.049 59 V CB -0.717 30.540 31.823 -0.943 0.000 0.672 59 V HN 0.057 nan 8.190 nan 0.000 0.457 60 Q N 0.893 120.536 119.800 -0.261 0.000 2.124 60 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 60 Q C 2.243 178.214 176.000 -0.048 0.000 0.977 60 Q CA 2.288 58.006 55.803 -0.142 0.000 0.850 60 Q CB -0.516 28.146 28.738 -0.127 0.000 0.901 60 Q HN 0.721 nan 8.270 nan 0.000 0.429 61 K N 0.408 120.814 120.400 0.011 0.000 2.026 61 K HA -0.125 4.195 4.320 0.001 0.000 0.208 61 K C 1.915 178.650 176.600 0.226 0.000 1.048 61 K CA 1.469 57.828 56.287 0.120 0.000 0.929 61 K CB -0.622 31.992 32.500 0.189 0.000 0.713 61 K HN 0.332 nan 8.250 nan 0.000 0.439 62 Y N -0.496 119.810 120.300 0.010 0.000 2.242 62 Y HA -0.190 4.361 4.550 0.000 0.000 0.291 62 Y C 2.197 178.079 175.900 -0.031 0.000 1.137 62 Y CA 0.522 58.625 58.100 0.005 0.000 1.181 62 Y CB 0.075 38.503 38.460 -0.053 0.000 0.989 62 Y HN -0.144 nan 8.280 nan 0.000 0.527 63 V N -0.839 119.102 119.914 0.046 0.000 2.261 63 V HA -0.338 3.783 4.120 0.001 0.000 0.246 63 V C 2.468 178.418 176.094 -0.239 0.000 1.047 63 V CA 2.126 64.183 62.300 -0.406 0.000 1.015 63 V CB -0.838 30.685 31.823 -0.499 0.000 0.642 63 V HN 0.362 nan 8.190 nan 0.000 0.446 64 S N -0.458 115.188 115.700 -0.090 0.000 2.359 64 S HA -0.255 4.215 4.470 0.001 0.000 0.224 64 S C 1.780 176.381 174.600 0.001 0.000 1.035 64 S CA 1.986 60.167 58.200 -0.030 0.000 1.018 64 S CB -0.543 62.652 63.200 -0.009 0.000 0.876 64 S HN 0.664 nan 8.310 nan 0.000 0.448 65 D N 1.268 121.676 120.400 0.013 0.000 2.116 65 D HA -0.117 4.523 4.640 0.001 0.000 0.193 65 D C 1.942 178.259 176.300 0.029 0.000 0.998 65 D CA 1.306 55.314 54.000 0.013 0.000 0.836 65 D CB -0.559 40.235 40.800 -0.009 0.000 0.951 65 D HN 0.402 nan 8.370 nan 0.000 0.449 66 L N 0.717 121.967 121.223 0.045 0.000 2.056 66 L HA -0.127 4.213 4.340 0.001 0.000 0.207 66 L C 2.448 179.411 176.870 0.154 0.000 1.078 66 L CA 0.949 55.861 54.840 0.119 0.000 0.749 66 L CB -0.294 41.902 42.059 0.229 0.000 0.901 66 L HN -0.052 nan 8.230 nan 0.000 0.433 67 E N 0.358 120.648 120.200 0.150 0.000 2.051 67 E HA -0.158 4.193 4.350 0.001 0.000 0.192 67 E C 2.250 178.907 176.600 0.095 0.000 0.991 67 E CA 1.219 57.716 56.400 0.162 0.000 0.799 67 E CB -0.155 29.637 29.700 0.152 0.000 0.748 67 E HN 0.501 nan 8.360 nan 0.000 0.449 68 L N 1.143 122.405 121.223 0.064 0.000 2.492 68 L HA -0.009 4.331 4.340 0.001 0.000 0.223 68 L C 2.087 178.981 176.870 0.040 0.000 1.132 68 L CA 0.662 55.528 54.840 0.045 0.000 0.850 68 L CB -0.207 41.870 42.059 0.031 0.000 0.966 68 L HN 0.052 nan 8.230 nan 0.000 0.454 69 S N -0.701 115.026 115.700 0.046 0.000 2.575 69 S HA 0.330 4.800 4.470 0.001 0.000 0.215 69 S C 1.171 175.798 174.600 0.045 0.000 0.966 69 S CA 0.032 58.255 58.200 0.038 0.000 0.911 69 S CB -0.087 63.132 63.200 0.032 0.000 0.780 69 S HN 0.304 nan 8.310 nan 0.000 0.514 70 A N 0.000 122.854 122.820 0.057 0.000 2.254 70 A HA 0.000 4.320 4.320 0.001 0.000 0.244 70 A CA 0.000 52.069 52.037 0.053 0.000 0.836 70 A CB 0.000 19.025 19.000 0.042 0.000 0.831 70 A HN 0.000 nan 8.150 nan 0.000 0.486