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 3dku_1_G DATA FIRST_RESID 1 DATA SEQUENCE MFKPHVTVAC VVHAEGKFLV VEETINGKAL WNQPAGHLEA DETLVEAAAR DATA SEQUENCE ELWEETGISA QPQHFIRMHQ WIAPDKTPFL RFLFAIELEQ ICPTQPHDSD DATA SEQUENCE IDCCRWVSAE EILQASNLRS PLVAESIRCY QSGQRYPLEM IGDFNWPFTK DATA SEQUENCE GV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.382 176.300 0.136 0.000 1.140 1 M CA 0.000 55.358 55.300 0.096 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 F N 4.681 124.635 119.950 0.007 0.000 2.379 2 F HA 0.835 5.362 4.527 -0.001 0.000 0.332 2 F C -0.847 174.961 175.800 0.013 0.000 1.096 2 F CA 0.056 58.055 58.000 -0.001 0.000 1.105 2 F CB 0.975 39.970 39.000 -0.008 0.000 1.189 2 F HN 0.510 nan 8.300 nan 0.000 0.515 3 K N 6.519 126.408 120.400 -0.850 0.000 2.656 3 K HA 0.278 4.598 4.320 -0.001 0.000 0.253 3 K C -2.770 173.360 176.600 -0.783 0.000 1.002 3 K CA -1.582 54.325 56.287 -0.633 0.000 0.880 3 K CB 1.774 34.141 32.500 -0.222 0.000 1.232 3 K HN 0.440 nan 8.250 nan 0.000 0.456 4 P HA 0.199 nan 4.420 nan 0.000 0.276 4 P C -0.706 176.545 177.300 -0.082 0.000 1.252 4 P CA -0.320 62.515 63.100 -0.442 0.000 0.802 4 P CB 0.702 32.303 31.700 -0.166 0.000 1.035 5 H N -0.976 118.008 119.070 -0.143 0.000 2.683 5 H HA 0.283 4.838 4.556 -0.001 0.000 0.339 5 H C -0.361 175.140 175.328 0.289 0.000 1.081 5 H CA -0.847 55.236 56.048 0.057 0.000 1.432 5 H CB 0.810 30.529 29.762 -0.071 0.000 1.462 5 H HN 0.023 nan 8.280 nan 0.000 0.557 6 V N 4.506 124.684 119.914 0.440 0.000 2.334 6 V HA 0.142 4.261 4.120 -0.001 0.000 0.281 6 V C 0.355 176.680 176.094 0.386 0.000 1.016 6 V CA -0.537 62.017 62.300 0.423 0.000 0.832 6 V CB 1.222 33.236 31.823 0.319 0.000 0.999 6 V HN 0.894 nan 8.190 nan 0.000 0.439 7 T N 2.251 117.046 114.554 0.402 0.000 2.948 7 T HA 0.851 5.200 4.350 -0.001 0.000 0.285 7 T C -0.398 174.508 174.700 0.344 0.000 1.019 7 T CA -0.759 61.482 62.100 0.234 0.000 1.013 7 T CB 2.031 70.914 68.868 0.025 0.000 1.117 7 T HN 0.748 nan 8.240 nan 0.000 0.533 8 V N -1.959 118.109 119.914 0.258 0.000 2.709 8 V HA 0.977 5.096 4.120 -0.001 0.000 0.308 8 V C -0.410 175.845 176.094 0.269 0.000 1.062 8 V CA -1.083 61.441 62.300 0.373 0.000 0.901 8 V CB 0.789 32.778 31.823 0.275 0.000 1.003 8 V HN 1.502 nan 8.190 nan 0.000 0.425 9 A N 2.749 125.774 122.820 0.342 0.000 2.479 9 A HA 0.913 5.232 4.320 -0.001 0.000 0.296 9 A C -0.888 176.866 177.584 0.284 0.000 1.121 9 A CA -0.544 51.619 52.037 0.210 0.000 0.743 9 A CB 2.081 21.143 19.000 0.104 0.000 1.323 9 A HN 1.236 nan 8.150 nan 0.000 0.415 10 C N 0.947 120.349 119.300 0.170 0.000 2.381 10 C HA 0.563 5.022 4.460 -0.001 0.000 0.328 10 C C -0.260 174.794 174.990 0.106 0.000 1.190 10 C CA -0.513 58.610 59.018 0.175 0.000 1.369 10 C CB 0.618 28.426 27.740 0.114 0.000 2.029 10 C HN 0.613 nan 8.230 nan 0.000 0.448 11 V N 5.341 125.336 119.914 0.135 0.000 2.368 11 V HA 0.309 4.428 4.120 -0.001 0.000 0.266 11 V C -0.006 176.136 176.094 0.080 0.000 1.045 11 V CA 0.062 62.419 62.300 0.094 0.000 0.899 11 V CB 1.145 33.021 31.823 0.088 0.000 1.006 11 V HN 0.668 nan 8.190 nan 0.000 0.470 12 V N 5.497 125.439 119.914 0.047 0.000 2.357 12 V HA 0.395 4.515 4.120 -0.001 0.000 0.284 12 V C -0.505 175.603 176.094 0.022 0.000 1.018 12 V CA -0.654 61.670 62.300 0.041 0.000 0.841 12 V CB 1.366 33.183 31.823 -0.010 0.000 0.991 12 V HN 0.942 nan 8.190 nan 0.000 0.437 13 H N 3.492 122.497 119.070 -0.110 0.000 2.547 13 H HA 0.822 5.377 4.556 -0.001 0.000 0.342 13 H C -0.423 174.837 175.328 -0.113 0.000 1.048 13 H CA 0.076 55.934 56.048 -0.317 0.000 1.204 13 H CB 1.636 31.061 29.762 -0.562 0.000 1.493 13 H HN 0.887 nan 8.280 nan 0.000 0.511 14 A N 4.029 126.521 122.820 -0.547 0.000 2.491 14 A HA 0.382 4.701 4.320 -0.001 0.000 0.293 14 A C -0.626 176.640 177.584 -0.529 0.000 1.047 14 A CA -0.554 51.239 52.037 -0.407 0.000 0.735 14 A CB 0.682 19.484 19.000 -0.329 0.000 1.281 14 A HN 0.999 nan 8.150 nan 0.000 0.398 15 E N 1.356 121.333 120.200 -0.371 0.000 2.210 15 E HA -0.213 4.136 4.350 -0.001 0.000 0.201 15 E C 0.922 177.354 176.600 -0.280 0.000 1.339 15 E CA 0.956 57.196 56.400 -0.268 0.000 0.699 15 E CB -1.836 27.710 29.700 -0.257 0.000 1.126 15 E HN 2.411 nan 8.360 nan 0.000 0.355 16 G N 0.359 108.959 108.800 -0.334 0.000 2.379 16 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.297 16 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.297 16 G C -0.011 174.746 174.900 -0.239 0.000 1.004 16 G CA 1.340 46.321 45.100 -0.198 0.000 0.921 16 G HN 0.263 nan 8.290 nan 0.000 0.511 17 K N -1.424 118.680 120.400 -0.494 0.000 2.477 17 K HA 0.795 5.115 4.320 -0.001 0.000 0.255 17 K C -0.483 175.923 176.600 -0.323 0.000 0.952 17 K CA -0.720 55.472 56.287 -0.158 0.000 0.826 17 K CB 1.251 33.782 32.500 0.052 0.000 1.331 17 K HN 0.031 nan 8.250 nan 0.000 0.437 18 F N 1.490 121.476 119.950 0.061 0.000 2.492 18 F HA 0.489 5.015 4.527 -0.001 0.000 0.327 18 F C -0.358 175.268 175.800 -0.290 0.000 1.079 18 F CA -1.169 56.797 58.000 -0.056 0.000 0.967 18 F CB 1.227 40.174 39.000 -0.088 0.000 1.169 18 F HN 0.152 nan 8.300 nan 0.000 0.472 19 L N 3.224 124.202 121.223 -0.409 0.000 2.292 19 L HA 0.730 5.069 4.340 -0.001 0.000 0.284 19 L C -0.919 175.644 176.870 -0.512 0.000 1.065 19 L CA -0.395 53.891 54.840 -0.924 0.000 0.806 19 L CB 1.090 42.379 42.059 -1.283 0.000 1.175 19 L HN 0.403 nan 8.230 nan 0.000 0.431 20 V N 5.255 124.839 119.914 -0.551 0.000 2.841 20 V HA 0.589 4.708 4.120 -0.001 0.000 0.310 20 V C -0.611 175.236 176.094 -0.412 0.000 1.090 20 V CA -0.577 61.475 62.300 -0.413 0.000 0.930 20 V CB 2.459 34.000 31.823 -0.469 0.000 1.014 20 V HN 0.695 nan 8.190 nan 0.000 0.425 21 V N 1.337 121.099 119.914 -0.253 0.000 2.732 21 V HA 0.729 4.848 4.120 -0.001 0.000 0.310 21 V C -0.364 175.706 176.094 -0.040 0.000 1.053 21 V CA -0.595 61.599 62.300 -0.177 0.000 0.957 21 V CB 1.835 33.588 31.823 -0.117 0.000 1.018 21 V HN 0.965 nan 8.190 nan 0.000 0.452 22 E N 1.938 122.150 120.200 0.020 0.000 2.133 22 E HA 0.444 4.794 4.350 -0.001 0.000 0.274 22 E C -0.690 175.977 176.600 0.112 0.000 0.930 22 E CA -0.445 56.079 56.400 0.208 0.000 0.770 22 E CB 1.286 31.149 29.700 0.272 0.000 1.104 22 E HN 0.884 nan 8.360 nan 0.000 0.403 23 E N 2.077 122.346 120.200 0.114 0.000 2.263 23 E HA 0.350 4.699 4.350 -0.001 0.000 0.264 23 E C -1.112 175.525 176.600 0.061 0.000 0.923 23 E CA -0.881 55.562 56.400 0.071 0.000 0.802 23 E CB 2.232 31.969 29.700 0.062 0.000 1.228 23 E HN 0.358 nan 8.360 nan 0.000 0.417 24 T N 2.270 116.852 114.554 0.046 0.000 2.788 24 T HA 0.387 4.736 4.350 -0.001 0.000 0.296 24 T C 0.080 174.802 174.700 0.036 0.000 1.009 24 T CA -0.510 61.610 62.100 0.033 0.000 0.949 24 T CB -0.200 68.684 68.868 0.026 0.000 0.946 24 T HN 0.368 nan 8.240 nan 0.000 0.453 25 I N 2.028 122.619 120.570 0.035 0.000 2.385 25 I HA 0.534 4.704 4.170 -0.001 0.000 0.294 25 I C 0.471 176.607 176.117 0.032 0.000 0.988 25 I CA -0.458 60.867 61.300 0.042 0.000 1.265 25 I CB 0.709 38.742 38.000 0.056 0.000 1.388 25 I HN 0.490 nan 8.210 nan 0.000 0.480 26 N N 4.170 122.890 118.700 0.034 0.000 1.276 26 N HA -0.280 4.459 4.740 -0.001 0.000 0.137 26 N C 0.949 176.470 175.510 0.018 0.000 0.642 26 N CA 2.055 55.120 53.050 0.025 0.000 0.986 26 N CB -1.497 37.004 38.487 0.022 0.000 1.277 26 N HN 0.988 nan 8.380 nan 0.000 0.495 27 G N 0.662 109.469 108.800 0.012 0.000 3.324 27 G HA2 0.221 4.180 3.960 -0.001 0.000 0.251 27 G HA3 0.221 4.180 3.960 -0.001 0.000 0.251 27 G C 0.218 175.117 174.900 -0.001 0.000 1.072 27 G CA 0.030 45.134 45.100 0.006 0.000 0.787 27 G HN 0.408 nan 8.290 nan 0.000 0.537 28 K N 1.042 121.440 120.400 -0.002 0.000 2.159 28 K HA 0.663 4.983 4.320 -0.001 0.000 0.266 28 K C -0.456 176.132 176.600 -0.022 0.000 0.975 28 K CA -0.621 55.655 56.287 -0.018 0.000 0.865 28 K CB 1.481 33.970 32.500 -0.018 0.000 1.087 28 K HN 0.007 nan 8.250 nan 0.000 0.446 29 A N 5.283 128.075 122.820 -0.048 0.000 2.252 29 A HA 0.484 4.803 4.320 -0.001 0.000 0.309 29 A C -1.178 176.334 177.584 -0.119 0.000 1.285 29 A CA -0.646 51.360 52.037 -0.050 0.000 0.900 29 A CB 0.096 19.069 19.000 -0.045 0.000 1.157 29 A HN 0.461 nan 8.150 nan 0.000 0.536 30 L N 2.127 123.319 121.223 -0.052 0.000 2.381 30 L HA 0.550 4.890 4.340 -0.001 0.000 0.268 30 L C -0.786 176.156 176.870 0.120 0.000 0.997 30 L CA -0.762 54.035 54.840 -0.071 0.000 0.818 30 L CB 1.213 43.259 42.059 -0.021 0.000 1.310 30 L HN 0.716 nan 8.230 nan 0.000 0.416 31 W N 1.672 122.944 121.300 -0.046 0.000 2.381 31 W HA 0.526 5.185 4.660 -0.001 0.000 0.329 31 W C 0.353 176.826 176.519 -0.077 0.000 1.157 31 W CA -0.543 56.764 57.345 -0.063 0.000 1.240 31 W CB 0.934 30.354 29.460 -0.067 0.000 1.199 31 W HN 0.473 nan 8.180 nan 0.000 0.579 32 N N 0.334 119.117 118.700 0.137 0.000 2.494 32 N HA 0.224 4.963 4.740 -0.001 0.000 0.270 32 N C -1.181 174.307 175.510 -0.038 0.000 1.285 32 N CA -0.685 52.377 53.050 0.020 0.000 0.812 32 N CB 1.351 39.838 38.487 -0.000 0.000 1.557 32 N HN 0.203 nan 8.380 nan 0.000 0.487 33 Q N 0.875 120.640 119.800 -0.058 0.000 2.392 33 Q HA 0.309 4.648 4.340 -0.001 0.000 0.262 33 Q C -2.171 173.795 176.000 -0.058 0.000 1.003 33 Q CA -0.834 54.928 55.803 -0.068 0.000 0.888 33 Q CB 0.150 28.865 28.738 -0.039 0.000 1.260 33 Q HN 0.378 nan 8.270 nan 0.000 0.435 34 P HA 0.008 nan 4.420 nan 0.000 0.255 34 P C -1.402 175.897 177.300 -0.003 0.000 1.173 34 P CA 0.695 63.766 63.100 -0.049 0.000 0.780 34 P CB 0.333 31.995 31.700 -0.063 0.000 0.758 35 A N 3.154 125.975 122.820 0.002 0.000 2.567 35 A HA 0.963 5.282 4.320 -0.001 0.000 0.289 35 A C -0.310 177.285 177.584 0.020 0.000 1.177 35 A CA -0.149 51.899 52.037 0.019 0.000 0.694 35 A CB 1.693 20.690 19.000 -0.005 0.000 1.292 35 A HN 0.618 nan 8.150 nan 0.000 0.425 36 G N -1.216 107.592 108.800 0.013 0.000 2.313 36 G HA2 0.460 4.419 3.960 -0.001 0.000 0.296 36 G HA3 0.460 4.419 3.960 -0.001 0.000 0.296 36 G C -1.384 173.525 174.900 0.014 0.000 1.356 36 G CA -0.912 44.195 45.100 0.011 0.000 0.833 36 G HN 0.920 nan 8.290 nan 0.000 0.552 37 H N -0.640 118.490 119.070 0.100 0.000 2.690 37 H HA 0.320 4.876 4.556 -0.001 0.000 0.365 37 H C 0.295 175.675 175.328 0.087 0.000 1.142 37 H CA 0.001 56.115 56.048 0.110 0.000 1.417 37 H CB 1.983 31.781 29.762 0.059 0.000 1.446 37 H HN 0.425 nan 8.280 nan 0.000 0.599 38 L N 1.854 123.202 121.223 0.207 0.000 2.439 38 L HA 0.113 4.452 4.340 -0.001 0.000 0.269 38 L C 0.149 177.086 176.870 0.112 0.000 1.179 38 L CA 0.293 55.210 54.840 0.127 0.000 0.828 38 L CB 0.421 42.544 42.059 0.108 0.000 1.106 38 L HN 0.639 nan 8.230 nan 0.000 0.467 39 E N 2.033 122.282 120.200 0.081 0.000 2.316 39 E HA 0.720 5.069 4.350 -0.001 0.000 0.258 39 E C -0.698 175.951 176.600 0.081 0.000 0.952 39 E CA -0.914 55.527 56.400 0.068 0.000 0.818 39 E CB 1.456 31.184 29.700 0.046 0.000 1.260 39 E HN 0.895 nan 8.360 nan 0.000 0.416 40 A N 1.069 123.926 122.820 0.063 0.000 2.492 40 A HA 0.018 4.337 4.320 -0.001 0.000 0.236 40 A C -0.135 177.505 177.584 0.094 0.000 1.078 40 A CA 0.255 52.336 52.037 0.073 0.000 0.773 40 A CB -0.176 18.841 19.000 0.029 0.000 1.023 40 A HN 0.798 nan 8.150 nan 0.000 0.504 41 D N -0.608 119.882 120.400 0.149 0.000 2.782 41 D HA -0.179 4.461 4.640 -0.001 0.000 0.230 41 D C 0.209 176.743 176.300 0.389 0.000 1.165 41 D CA 1.976 56.087 54.000 0.184 0.000 0.664 41 D CB -0.774 39.803 40.800 -0.372 0.000 1.056 41 D HN 0.843 nan 8.370 nan 0.000 0.423 42 E N -0.852 119.630 120.200 0.469 0.000 2.292 42 E HA 0.400 4.749 4.350 -0.001 0.000 0.272 42 E C -0.901 175.730 176.600 0.052 0.000 0.881 42 E CA -0.621 55.944 56.400 0.275 0.000 0.754 42 E CB 1.794 31.547 29.700 0.088 0.000 1.201 42 E HN -0.155 nan 8.360 nan 0.000 0.425 43 T N 3.497 117.870 114.554 -0.302 0.000 2.899 43 T HA 0.177 4.526 4.350 -0.001 0.000 0.295 43 T C 1.500 176.001 174.700 -0.331 0.000 1.033 43 T CA -0.266 61.475 62.100 -0.600 0.000 1.084 43 T CB 0.558 68.952 68.868 -0.789 0.000 0.979 43 T HN 0.521 nan 8.240 nan 0.000 0.532 44 L N 2.977 124.007 121.223 -0.322 0.000 2.079 44 L HA -0.112 4.228 4.340 -0.001 0.000 0.210 44 L C 2.553 179.212 176.870 -0.352 0.000 1.081 44 L CA 0.965 55.651 54.840 -0.257 0.000 0.752 44 L CB -0.478 41.424 42.059 -0.261 0.000 0.896 44 L HN 0.504 nan 8.230 nan 0.000 0.433 45 V N -0.285 119.402 119.914 -0.378 0.000 2.358 45 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 45 V C 2.313 178.195 176.094 -0.354 0.000 1.047 45 V CA 1.659 63.676 62.300 -0.471 0.000 1.035 45 V CB -0.348 31.297 31.823 -0.296 0.000 0.658 45 V HN 0.445 nan 8.190 nan 0.000 0.452 46 E N 0.232 120.272 120.200 -0.267 0.000 2.153 46 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 46 E C 2.265 178.778 176.600 -0.145 0.000 0.988 46 E CA 1.269 57.561 56.400 -0.180 0.000 0.811 46 E CB -0.297 29.316 29.700 -0.145 0.000 0.746 46 E HN 0.613 nan 8.360 nan 0.000 0.466 47 A N 1.218 123.944 122.820 -0.157 0.000 1.930 47 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 47 A C 2.326 179.851 177.584 -0.098 0.000 1.175 47 A CA 1.473 53.457 52.037 -0.089 0.000 0.627 47 A CB -0.424 18.543 19.000 -0.056 0.000 0.815 47 A HN 0.291 nan 8.150 nan 0.000 0.443 48 A N -0.125 122.561 122.820 -0.223 0.000 1.872 48 A HA 0.253 4.572 4.320 -0.001 0.000 0.214 48 A C 2.495 180.014 177.584 -0.108 0.000 1.187 48 A CA 1.807 53.718 52.037 -0.209 0.000 0.614 48 A CB -0.985 17.711 19.000 -0.507 0.000 0.826 48 A HN 0.974 nan 8.150 nan 0.000 0.442 49 A N -0.249 122.495 122.820 -0.126 0.000 1.902 49 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 49 A C 2.263 179.868 177.584 0.035 0.000 1.181 49 A CA 1.694 53.708 52.037 -0.040 0.000 0.623 49 A CB -0.519 18.442 19.000 -0.064 0.000 0.818 49 A HN 0.546 nan 8.150 nan 0.000 0.443 50 R N -0.406 120.097 120.500 0.006 0.000 2.070 50 R HA -0.158 4.182 4.340 -0.001 0.000 0.233 50 R C 1.895 178.274 176.300 0.132 0.000 1.137 50 R CA 1.693 57.826 56.100 0.055 0.000 0.945 50 R CB -0.266 30.040 30.300 0.009 0.000 0.845 50 R HN 0.457 nan 8.270 nan 0.000 0.430 51 E N 0.790 121.040 120.200 0.084 0.000 2.110 51 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 51 E C 1.977 178.633 176.600 0.094 0.000 0.988 51 E CA 0.864 57.318 56.400 0.090 0.000 0.804 51 E CB -0.283 29.453 29.700 0.060 0.000 0.745 51 E HN 0.274 nan 8.360 nan 0.000 0.458 52 L N -0.444 120.833 121.223 0.089 0.000 2.056 52 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 52 L C 2.199 179.133 176.870 0.107 0.000 1.078 52 L CA 1.687 56.569 54.840 0.070 0.000 0.749 52 L CB -0.570 41.528 42.059 0.065 0.000 0.901 52 L HN 0.189 nan 8.230 nan 0.000 0.433 53 W N 0.820 122.129 121.300 0.015 0.000 2.354 53 W HA -0.190 4.470 4.660 -0.001 0.000 0.315 53 W C 2.397 178.967 176.519 0.085 0.000 1.206 53 W CA 1.982 59.358 57.345 0.052 0.000 1.290 53 W CB -0.088 29.401 29.460 0.049 0.000 1.152 53 W HN 0.180 nan 8.180 nan 0.000 0.489 54 E N -0.424 120.029 120.200 0.422 0.000 2.219 54 E HA -0.252 4.097 4.350 -0.001 0.000 0.198 54 E C 1.601 178.222 176.600 0.035 0.000 0.998 54 E CA 1.630 58.196 56.400 0.277 0.000 0.818 54 E CB -0.143 29.708 29.700 0.252 0.000 0.741 54 E HN 0.534 nan 8.360 nan 0.000 0.477 55 E N -1.257 118.929 120.200 -0.024 0.000 2.511 55 E HA 0.015 4.364 4.350 -0.001 0.000 0.209 55 E C 1.424 177.924 176.600 -0.168 0.000 0.986 55 E CA 0.864 57.217 56.400 -0.079 0.000 0.974 55 E CB 1.024 30.699 29.700 -0.041 0.000 1.030 55 E HN 0.242 nan 8.360 nan 0.000 0.490 56 T N -4.471 109.949 114.554 -0.224 0.000 3.100 56 T HA 0.290 4.639 4.350 -0.001 0.000 0.255 56 T C 1.561 176.065 174.700 -0.326 0.000 0.893 56 T CA 0.736 62.690 62.100 -0.243 0.000 0.882 56 T CB 0.902 69.663 68.868 -0.177 0.000 1.266 56 T HN 0.177 nan 8.240 nan 0.000 0.528 57 G N 2.064 110.584 108.800 -0.467 0.000 2.299 57 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.237 57 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.237 57 G C 0.093 174.812 174.900 -0.301 0.000 1.027 57 G CA -0.034 44.699 45.100 -0.613 0.000 0.619 57 G HN 0.608 nan 8.290 nan 0.000 0.513 58 I N 2.043 122.552 120.570 -0.101 0.000 2.845 58 I HA 0.308 4.477 4.170 -0.001 0.000 0.296 58 I C 1.028 177.251 176.117 0.176 0.000 1.216 58 I CA 0.704 62.036 61.300 0.052 0.000 1.438 58 I CB 0.957 39.001 38.000 0.073 0.000 1.342 58 I HN 0.380 nan 8.210 nan 0.000 0.577 59 S N 5.886 121.718 115.700 0.220 0.000 2.532 59 S HA 0.791 5.260 4.470 -0.001 0.000 0.318 59 S C -0.519 174.164 174.600 0.139 0.000 1.083 59 S CA -0.264 58.094 58.200 0.263 0.000 1.131 59 S CB 0.410 63.776 63.200 0.277 0.000 0.973 59 S HN 0.893 nan 8.310 nan 0.000 0.468 60 A N 4.206 127.091 122.820 0.109 0.000 2.604 60 A HA 0.708 5.027 4.320 -0.001 0.000 0.295 60 A C -1.396 176.210 177.584 0.036 0.000 1.067 60 A CA -0.802 51.276 52.037 0.069 0.000 0.683 60 A CB 1.476 20.524 19.000 0.079 0.000 1.281 60 A HN 0.648 nan 8.150 nan 0.000 0.407 61 Q N 0.845 120.656 119.800 0.018 0.000 2.312 61 Q HA 0.446 4.785 4.340 -0.001 0.000 0.263 61 Q C -2.590 173.406 176.000 -0.007 0.000 0.995 61 Q CA -1.848 53.945 55.803 -0.017 0.000 0.853 61 Q CB 1.789 30.511 28.738 -0.027 0.000 1.300 61 Q HN 0.432 nan 8.270 nan 0.000 0.448 62 P HA -0.058 nan 4.420 nan 0.000 0.262 62 P C -0.077 177.251 177.300 0.046 0.000 1.182 62 P CA 0.637 63.764 63.100 0.046 0.000 0.761 62 P CB 0.619 32.284 31.700 -0.059 0.000 0.795 63 Q N 0.997 120.825 119.800 0.045 0.000 2.387 63 Q HA 0.064 4.404 4.340 -0.001 0.000 0.212 63 Q C 0.025 175.778 176.000 -0.411 0.000 0.925 63 Q CA 0.826 56.520 55.803 -0.182 0.000 0.901 63 Q CB 0.176 28.800 28.738 -0.190 0.000 1.020 63 Q HN 0.638 nan 8.270 nan 0.000 0.545 64 H N -1.810 117.410 119.070 0.249 0.000 2.865 64 H HA 0.366 4.922 4.556 -0.001 0.000 0.372 64 H C -1.709 173.842 175.328 0.373 0.000 1.173 64 H CA -0.933 55.268 56.048 0.256 0.000 1.147 64 H CB 1.647 31.497 29.762 0.146 0.000 1.805 64 H HN -0.039 nan 8.280 nan 0.000 0.553 65 F N 1.970 122.068 119.950 0.247 0.000 2.404 65 F HA 0.337 4.863 4.527 -0.001 0.000 0.339 65 F C 0.211 176.050 175.800 0.066 0.000 1.105 65 F CA -0.752 57.266 58.000 0.029 0.000 1.087 65 F CB 0.449 39.461 39.000 0.019 0.000 1.143 65 F HN 0.524 nan 8.300 nan 0.000 0.491 66 I N 3.167 123.447 120.570 -0.484 0.000 2.556 66 I HA 0.176 4.345 4.170 -0.001 0.000 0.251 66 I C 0.735 176.505 176.117 -0.579 0.000 1.105 66 I CA 0.345 61.413 61.300 -0.387 0.000 1.436 66 I CB 0.010 37.903 38.000 -0.180 0.000 1.139 66 I HN 0.469 nan 8.210 nan 0.000 0.438 67 R N -0.011 119.764 120.500 -1.209 0.000 3.033 67 R HA 0.342 4.681 4.340 -0.001 0.000 0.284 67 R C -1.795 173.935 176.300 -0.950 0.000 0.997 67 R CA -0.591 54.957 56.100 -0.920 0.000 0.851 67 R CB 1.680 31.641 30.300 -0.565 0.000 1.297 67 R HN -0.048 nan 8.270 nan 0.000 0.518 68 M N 2.245 121.525 119.600 -0.534 0.000 2.294 68 M HA 0.373 4.853 4.480 -0.001 0.000 0.335 68 M C -1.433 174.585 176.300 -0.470 0.000 1.079 68 M CA -0.526 54.503 55.300 -0.452 0.000 0.982 68 M CB 1.176 33.412 32.600 -0.608 0.000 1.651 68 M HN 0.661 nan 8.290 nan 0.000 0.437 69 H N 2.717 121.676 119.070 -0.186 0.000 2.517 69 H HA 0.277 4.833 4.556 -0.001 0.000 0.317 69 H C -0.711 174.634 175.328 0.028 0.000 1.080 69 H CA -0.207 55.796 56.048 -0.075 0.000 1.301 69 H CB 1.250 30.963 29.762 -0.081 0.000 1.425 69 H HN 0.578 nan 8.280 nan 0.000 0.471 70 Q N 2.973 122.876 119.800 0.172 0.000 2.261 70 Q HA 0.293 4.632 4.340 -0.001 0.000 0.252 70 Q C -1.382 174.844 176.000 0.376 0.000 0.915 70 Q CA -0.706 55.237 55.803 0.233 0.000 0.915 70 Q CB 1.107 29.934 28.738 0.148 0.000 1.204 70 Q HN 0.731 nan 8.270 nan 0.000 0.421 71 W N 4.553 125.951 121.300 0.163 0.000 3.571 71 W HA 0.461 5.120 4.660 -0.001 0.000 0.294 71 W C -2.353 174.289 176.519 0.204 0.000 1.257 71 W CA -0.524 56.918 57.345 0.162 0.000 1.206 71 W CB 0.986 30.534 29.460 0.146 0.000 1.325 71 W HN 0.525 nan 8.180 nan 0.000 0.546 72 I N 5.144 125.342 120.570 -0.620 0.000 2.389 72 I HA 0.573 4.743 4.170 -0.001 0.000 0.288 72 I C 0.705 176.164 176.117 -1.097 0.000 0.999 72 I CA -0.951 59.958 61.300 -0.650 0.000 1.129 72 I CB 1.421 39.250 38.000 -0.286 0.000 1.288 72 I HN 0.601 nan 8.210 nan 0.000 0.444 73 A N 7.774 130.035 122.820 -0.933 0.000 2.425 73 A HA 0.339 4.658 4.320 -0.001 0.000 0.242 73 A C -1.632 175.786 177.584 -0.277 0.000 1.077 73 A CA -0.906 50.712 52.037 -0.697 0.000 0.781 73 A CB -0.241 18.659 19.000 -0.166 0.000 1.020 73 A HN 0.587 nan 8.150 nan 0.000 0.494 74 P HA -0.189 nan 4.420 nan 0.000 0.218 74 P C 0.414 177.697 177.300 -0.029 0.000 1.152 74 P CA 1.849 64.938 63.100 -0.018 0.000 0.857 74 P CB 0.017 31.747 31.700 0.051 0.000 0.787 75 D N -1.963 118.423 120.400 -0.023 0.000 2.434 75 D HA 0.061 4.701 4.640 -0.001 0.000 0.232 75 D C 0.228 176.493 176.300 -0.059 0.000 1.166 75 D CA -0.330 53.659 54.000 -0.019 0.000 0.830 75 D CB -0.092 40.719 40.800 0.018 0.000 0.960 75 D HN -0.121 nan 8.370 nan 0.000 0.497 76 K N -0.299 120.041 120.400 -0.100 0.000 3.341 76 K HA -0.124 4.196 4.320 -0.001 0.000 0.305 76 K C -0.623 175.876 176.600 -0.168 0.000 1.270 76 K CA 0.817 57.031 56.287 -0.122 0.000 0.897 76 K CB -2.579 29.874 32.500 -0.079 0.000 1.264 76 K HN 0.417 nan 8.250 nan 0.000 0.468 77 T N 1.633 116.056 114.554 -0.218 0.000 2.761 77 T HA 0.406 4.755 4.350 -0.001 0.000 0.296 77 T C -2.365 172.040 174.700 -0.491 0.000 0.934 77 T CA -1.387 60.486 62.100 -0.378 0.000 1.091 77 T CB 1.458 70.111 68.868 -0.358 0.000 0.896 77 T HN -0.051 nan 8.240 nan 0.000 0.515 78 P HA 0.502 nan 4.420 nan 0.000 0.293 78 P C -1.191 175.913 177.300 -0.326 0.000 1.300 78 P CA -0.645 62.311 63.100 -0.240 0.000 0.792 78 P CB 0.411 32.132 31.700 0.034 0.000 0.925 79 F N 2.818 122.838 119.950 0.117 0.000 2.529 79 F HA 0.364 4.890 4.527 -0.001 0.000 0.320 79 F C -0.245 175.718 175.800 0.271 0.000 1.118 79 F CA -0.889 57.266 58.000 0.258 0.000 0.915 79 F CB 1.784 41.044 39.000 0.435 0.000 1.161 79 F HN 0.030 nan 8.300 nan 0.000 0.445 80 L N 4.187 125.702 121.223 0.487 0.000 2.277 80 L HA 0.450 4.789 4.340 -0.001 0.000 0.284 80 L C -0.150 176.953 176.870 0.387 0.000 1.028 80 L CA -0.511 54.542 54.840 0.356 0.000 0.835 80 L CB 1.117 43.390 42.059 0.356 0.000 1.215 80 L HN 0.514 nan 8.230 nan 0.000 0.425 81 R N 3.323 123.960 120.500 0.228 0.000 2.288 81 R HA 0.471 4.810 4.340 -0.001 0.000 0.326 81 R C -1.303 175.082 176.300 0.140 0.000 0.959 81 R CA -0.522 55.720 56.100 0.236 0.000 0.834 81 R CB 0.596 30.974 30.300 0.130 0.000 1.157 81 R HN 0.228 nan 8.270 nan 0.000 0.470 82 F N 5.014 125.119 119.950 0.260 0.000 2.404 82 F HA 0.259 4.785 4.527 -0.001 0.000 0.358 82 F C 0.071 176.009 175.800 0.230 0.000 1.120 82 F CA -0.766 57.426 58.000 0.320 0.000 1.144 82 F CB 1.006 40.236 39.000 0.383 0.000 1.133 82 F HN 0.302 nan 8.300 nan 0.000 0.495 83 L N 5.343 126.614 121.223 0.081 0.000 2.276 83 L HA 0.528 4.867 4.340 -0.001 0.000 0.286 83 L C -1.147 175.596 176.870 -0.212 0.000 1.061 83 L CA -0.190 54.640 54.840 -0.017 0.000 0.807 83 L CB -0.097 41.917 42.059 -0.075 0.000 1.177 83 L HN 0.315 nan 8.230 nan 0.000 0.429 84 F N 3.312 123.417 119.950 0.259 0.000 2.541 84 F HA 0.808 5.334 4.527 -0.001 0.000 0.331 84 F C 0.402 176.329 175.800 0.212 0.000 1.057 84 F CA -0.534 57.638 58.000 0.286 0.000 0.975 84 F CB 1.642 40.799 39.000 0.263 0.000 1.246 84 F HN 0.558 nan 8.300 nan 0.000 0.484 85 A N 2.022 125.092 122.820 0.417 0.000 2.350 85 A HA 0.876 5.195 4.320 -0.001 0.000 0.324 85 A C -1.108 176.657 177.584 0.301 0.000 1.118 85 A CA -0.555 51.691 52.037 0.348 0.000 0.783 85 A CB 0.758 19.989 19.000 0.386 0.000 1.236 85 A HN 0.705 nan 8.150 nan 0.000 0.457 86 I N 2.287 122.997 120.570 0.233 0.000 2.497 86 I HA 0.230 4.399 4.170 -0.001 0.000 0.284 86 I C -0.714 175.506 176.117 0.171 0.000 1.060 86 I CA -0.400 61.009 61.300 0.181 0.000 1.071 86 I CB 1.971 40.053 38.000 0.137 0.000 1.216 86 I HN 0.593 nan 8.210 nan 0.000 0.442 87 E N 7.424 127.731 120.200 0.179 0.000 2.229 87 E HA 0.438 4.787 4.350 -0.001 0.000 0.283 87 E C -0.709 175.956 176.600 0.109 0.000 1.030 87 E CA -0.385 56.113 56.400 0.164 0.000 0.836 87 E CB 1.829 31.637 29.700 0.179 0.000 1.068 87 E HN 0.471 nan 8.360 nan 0.000 0.401 88 L N 2.188 123.461 121.223 0.083 0.000 2.322 88 L HA 0.205 4.544 4.340 -0.001 0.000 0.279 88 L C 1.524 178.385 176.870 -0.014 0.000 1.036 88 L CA -0.665 54.196 54.840 0.036 0.000 0.807 88 L CB 1.251 43.334 42.059 0.040 0.000 1.226 88 L HN 0.388 nan 8.230 nan 0.000 0.433 89 E N 0.983 121.169 120.200 -0.024 0.000 2.274 89 E HA -0.068 4.281 4.350 -0.001 0.000 0.194 89 E C -0.033 176.511 176.600 -0.093 0.000 0.996 89 E CA 0.731 57.108 56.400 -0.039 0.000 0.840 89 E CB 0.474 30.160 29.700 -0.024 0.000 0.772 89 E HN 0.533 nan 8.360 nan 0.000 0.491 90 Q N -0.069 119.650 119.800 -0.135 0.000 2.327 90 Q HA 0.281 4.620 4.340 -0.001 0.000 0.265 90 Q C -0.831 174.983 176.000 -0.310 0.000 0.993 90 Q CA -0.376 55.307 55.803 -0.199 0.000 0.885 90 Q CB 1.674 30.329 28.738 -0.139 0.000 1.379 90 Q HN 0.157 nan 8.270 nan 0.000 0.408 91 I N 1.489 121.746 120.570 -0.521 0.000 2.575 91 I HA 0.613 4.782 4.170 -0.001 0.000 0.285 91 I C -0.284 175.499 176.117 -0.556 0.000 1.085 91 I CA -0.388 60.355 61.300 -0.928 0.000 1.403 91 I CB 0.317 37.340 38.000 -1.629 0.000 1.409 91 I HN 0.826 nan 8.210 nan 0.000 0.557 92 C N 3.810 122.900 119.300 -0.350 0.000 3.108 92 C HA 0.782 5.241 4.460 -0.001 0.000 0.321 92 C C -2.365 172.626 174.990 0.002 0.000 1.357 92 C CA -1.763 57.185 59.018 -0.117 0.000 1.562 92 C CB 0.549 28.270 27.740 -0.032 0.000 2.003 92 C HN 0.716 nan 8.230 nan 0.000 0.460 93 P HA 0.323 nan 4.420 nan 0.000 0.267 93 P C -0.296 177.023 177.300 0.031 0.000 1.195 93 P CA 0.763 63.870 63.100 0.011 0.000 0.773 93 P CB 0.267 31.960 31.700 -0.011 0.000 0.837 94 T N 1.832 116.386 114.554 0.000 0.000 2.956 94 T HA 0.478 4.828 4.350 -0.001 0.000 0.312 94 T C -1.844 172.773 174.700 -0.138 0.000 1.151 94 T CA -0.518 61.555 62.100 -0.046 0.000 1.024 94 T CB 0.843 69.730 68.868 0.031 0.000 1.140 94 T HN 0.469 nan 8.240 nan 0.000 0.473 95 Q N 4.701 124.347 119.800 -0.256 0.000 2.597 95 Q HA 0.207 4.546 4.340 -0.001 0.000 0.227 95 Q C -2.587 173.060 176.000 -0.588 0.000 0.803 95 Q CA -1.262 54.329 55.803 -0.353 0.000 1.030 95 Q CB 1.774 30.309 28.738 -0.338 0.000 1.559 95 Q HN 0.328 nan 8.270 nan 0.000 0.481 96 P HA -0.245 nan 4.420 nan 0.000 0.211 96 P C -0.385 176.644 177.300 -0.452 0.000 1.038 96 P CA 2.203 65.090 63.100 -0.356 0.000 0.988 96 P CB 0.040 31.629 31.700 -0.184 0.000 0.758 97 H N -3.103 115.855 119.070 -0.186 0.000 3.022 97 H HA -0.152 4.403 4.556 -0.001 0.000 0.258 97 H C -0.284 175.017 175.328 -0.045 0.000 1.212 97 H CA 1.000 56.958 56.048 -0.151 0.000 1.126 97 H CB -2.512 27.049 29.762 -0.335 0.000 1.267 97 H HN 0.391 nan 8.280 nan 0.000 0.345 98 D N -0.104 120.326 120.400 0.050 0.000 2.591 98 D HA 0.209 4.848 4.640 -0.001 0.000 0.222 98 D C -0.520 175.797 176.300 0.028 0.000 1.360 98 D CA 0.016 54.051 54.000 0.058 0.000 0.967 98 D CB 0.780 41.620 40.800 0.067 0.000 1.456 98 D HN 0.091 nan 8.370 nan 0.000 0.588 99 S N 3.295 119.016 115.700 0.035 0.000 2.503 99 S HA 0.405 4.875 4.470 -0.001 0.000 0.317 99 S C -0.091 174.527 174.600 0.029 0.000 1.162 99 S CA -0.276 57.939 58.200 0.025 0.000 1.124 99 S CB 0.713 63.930 63.200 0.028 0.000 1.207 99 S HN 0.498 nan 8.310 nan 0.000 0.538 100 D N 0.033 120.448 120.400 0.024 0.000 1.729 100 D HA 0.028 4.667 4.640 -0.001 0.000 0.797 100 D C -0.534 175.781 176.300 0.025 0.000 0.500 100 D CA -0.087 53.932 54.000 0.032 0.000 1.326 100 D CB 0.005 40.830 40.800 0.042 0.000 1.139 100 D HN 0.437 nan 8.370 nan 0.000 0.378 101 I N 3.297 123.872 120.570 0.008 0.000 2.297 101 I HA 0.194 4.363 4.170 -0.001 0.000 0.291 101 I C 0.839 176.949 176.117 -0.011 0.000 1.033 101 I CA 0.015 61.310 61.300 -0.008 0.000 1.253 101 I CB 1.108 39.084 38.000 -0.040 0.000 1.396 101 I HN -0.146 nan 8.210 nan 0.000 0.476 102 D N 5.036 125.441 120.400 0.008 0.000 2.277 102 D HA 0.020 4.660 4.640 -0.001 0.000 0.208 102 D C 0.788 177.084 176.300 -0.008 0.000 0.962 102 D CA 0.860 54.867 54.000 0.011 0.000 0.865 102 D CB 0.595 41.418 40.800 0.038 0.000 0.939 102 D HN 0.764 nan 8.370 nan 0.000 0.510 103 C N -2.008 117.275 119.300 -0.029 0.000 3.069 103 C HA 0.426 4.885 4.460 -0.001 0.000 0.309 103 C C -1.571 173.343 174.990 -0.126 0.000 1.334 103 C CA -1.614 57.362 59.018 -0.070 0.000 1.195 103 C CB 0.605 28.317 27.740 -0.047 0.000 1.401 103 C HN 0.207 nan 8.230 nan 0.000 0.425 104 C N 1.597 120.799 119.300 -0.164 0.000 2.498 104 C HA 0.963 5.423 4.460 -0.001 0.000 0.316 104 C C -0.460 174.356 174.990 -0.289 0.000 1.209 104 C CA -0.302 58.559 59.018 -0.262 0.000 1.518 104 C CB 1.432 29.018 27.740 -0.257 0.000 2.147 104 C HN 0.883 nan 8.230 nan 0.000 0.483 105 R N 1.207 121.440 120.500 -0.445 0.000 2.513 105 R HA 0.325 4.664 4.340 -0.001 0.000 0.301 105 R C -1.727 174.294 176.300 -0.466 0.000 0.968 105 R CA -0.361 55.492 56.100 -0.411 0.000 0.872 105 R CB 1.334 31.246 30.300 -0.646 0.000 1.177 105 R HN 0.840 nan 8.270 nan 0.000 0.444 106 W N 2.956 124.137 121.300 -0.197 0.000 2.322 106 W HA 0.501 5.160 4.660 -0.002 0.000 0.307 106 W C 0.222 176.657 176.519 -0.141 0.000 1.220 106 W CA -0.292 56.957 57.345 -0.159 0.000 1.210 106 W CB 1.163 30.538 29.460 -0.141 0.000 1.223 106 W HN 0.051 nan 8.180 nan 0.000 0.511 107 V N 3.571 123.541 119.914 0.094 0.000 3.012 107 V HA 0.465 4.585 4.120 -0.001 0.000 0.307 107 V C -0.034 176.166 176.094 0.176 0.000 1.166 107 V CA -0.858 61.472 62.300 0.049 0.000 0.974 107 V CB 2.222 33.967 31.823 -0.130 0.000 1.040 107 V HN 0.551 nan 8.190 nan 0.000 0.428 108 S N 4.137 119.934 115.700 0.162 0.000 2.608 108 S HA 0.568 5.037 4.470 -0.001 0.000 0.261 108 S C 1.306 176.034 174.600 0.212 0.000 1.314 108 S CA 0.351 58.688 58.200 0.227 0.000 0.992 108 S CB 1.512 64.800 63.200 0.147 0.000 0.935 108 S HN 1.611 nan 8.310 nan 0.000 0.564 109 A N 1.342 124.300 122.820 0.230 0.000 1.855 109 A HA -0.076 4.243 4.320 -0.001 0.000 0.215 109 A C 2.248 179.829 177.584 -0.005 0.000 1.191 109 A CA 1.375 53.416 52.037 0.007 0.000 0.613 109 A CB -1.028 18.022 19.000 0.084 0.000 0.829 109 A HN 0.951 nan 8.150 nan 0.000 0.442 110 E N 0.727 120.957 120.200 0.050 0.000 2.150 110 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 110 E C 1.541 178.169 176.600 0.047 0.000 0.985 110 E CA 1.449 57.871 56.400 0.036 0.000 0.814 110 E CB -0.764 28.962 29.700 0.043 0.000 0.752 110 E HN 0.751 nan 8.360 nan 0.000 0.466 111 E N 0.819 121.063 120.200 0.073 0.000 2.058 111 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 111 E C 2.261 178.938 176.600 0.128 0.000 0.997 111 E CA 1.554 58.020 56.400 0.109 0.000 0.801 111 E CB -0.189 29.589 29.700 0.129 0.000 0.746 111 E HN 0.297 nan 8.360 nan 0.000 0.450 112 I N 0.613 121.230 120.570 0.079 0.000 2.179 112 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 112 I C 2.268 178.401 176.117 0.027 0.000 1.088 112 I CA 0.975 62.318 61.300 0.071 0.000 1.357 112 I CB -0.281 37.693 38.000 -0.044 0.000 1.051 112 I HN 0.120 nan 8.210 nan 0.000 0.409 113 L N 0.027 121.241 121.223 -0.015 0.000 2.017 113 L HA -0.246 4.093 4.340 -0.001 0.000 0.208 113 L C 2.413 179.279 176.870 -0.006 0.000 1.073 113 L CA 1.499 56.324 54.840 -0.024 0.000 0.745 113 L CB -0.690 41.350 42.059 -0.033 0.000 0.894 113 L HN 0.290 nan 8.230 nan 0.000 0.432 114 Q N -0.022 119.786 119.800 0.012 0.000 2.541 114 Q HA 0.051 4.390 4.340 -0.001 0.000 0.215 114 Q C 0.507 176.509 176.000 0.003 0.000 0.977 114 Q CA 0.171 55.980 55.803 0.011 0.000 0.934 114 Q CB -0.034 28.719 28.738 0.025 0.000 0.988 114 Q HN 0.493 nan 8.270 nan 0.000 0.521 115 A N -0.324 122.500 122.820 0.006 0.000 2.303 115 A HA 0.360 4.679 4.320 -0.001 0.000 0.317 115 A C 0.486 178.014 177.584 -0.094 0.000 1.149 115 A CA -0.470 51.546 52.037 -0.036 0.000 0.822 115 A CB 1.364 20.374 19.000 0.016 0.000 1.131 115 A HN 0.045 nan 8.150 nan 0.000 0.493 116 S N 0.286 115.891 115.700 -0.159 0.000 2.539 116 S HA 0.030 4.500 4.470 -0.001 0.000 0.221 116 S C 0.710 175.199 174.600 -0.184 0.000 0.987 116 S CA 0.210 58.325 58.200 -0.142 0.000 0.929 116 S CB -0.214 62.916 63.200 -0.116 0.000 0.832 116 S HN 0.847 nan 8.310 nan 0.000 0.492 117 N N 1.286 119.813 118.700 -0.289 0.000 2.433 117 N HA 0.178 4.917 4.740 -0.001 0.000 0.270 117 N C -0.357 174.976 175.510 -0.296 0.000 1.354 117 N CA -0.232 52.610 53.050 -0.347 0.000 0.889 117 N CB -0.268 37.873 38.487 -0.577 0.000 1.285 117 N HN 0.248 nan 8.380 nan 0.000 0.503 118 L N 0.292 121.423 121.223 -0.153 0.000 2.439 118 L HA 0.343 4.682 4.340 -0.001 0.000 0.261 118 L C 1.889 178.733 176.870 -0.043 0.000 1.153 118 L CA -0.589 54.220 54.840 -0.052 0.000 0.808 118 L CB 1.329 43.368 42.059 -0.034 0.000 1.126 118 L HN 0.111 nan 8.230 nan 0.000 0.460 119 R N 0.622 121.113 120.500 -0.014 0.000 2.280 119 R HA -0.032 4.307 4.340 -0.001 0.000 0.207 119 R C -0.127 176.164 176.300 -0.016 0.000 1.043 119 R CA 0.729 56.824 56.100 -0.008 0.000 1.006 119 R CB 0.272 30.573 30.300 0.002 0.000 0.885 119 R HN 0.818 nan 8.270 nan 0.000 0.467 120 S N -3.227 112.431 115.700 -0.069 0.000 2.622 120 S HA 0.192 4.661 4.470 -0.001 0.000 0.275 120 S C -2.640 171.846 174.600 -0.190 0.000 1.112 120 S CA -1.253 56.878 58.200 -0.115 0.000 0.837 120 S CB 1.460 64.495 63.200 -0.276 0.000 1.082 120 S HN -0.184 nan 8.310 nan 0.000 0.456 121 P HA 0.017 nan 4.420 nan 0.000 0.220 121 P C 1.220 178.301 177.300 -0.364 0.000 1.144 121 P CA 0.893 63.858 63.100 -0.226 0.000 0.800 121 P CB -0.039 31.568 31.700 -0.154 0.000 0.772 122 L N -2.022 118.867 121.223 -0.556 0.000 2.240 122 L HA -0.090 4.249 4.340 -0.001 0.000 0.211 122 L C 2.227 178.872 176.870 -0.374 0.000 1.106 122 L CA 0.617 55.100 54.840 -0.595 0.000 0.793 122 L CB -0.721 40.856 42.059 -0.803 0.000 0.927 122 L HN -0.130 nan 8.230 nan 0.000 0.446 123 V N 0.422 120.168 119.914 -0.281 0.000 2.214 123 V HA -0.369 3.750 4.120 -0.001 0.000 0.247 123 V C 2.790 178.783 176.094 -0.167 0.000 1.051 123 V CA 2.138 64.331 62.300 -0.179 0.000 1.003 123 V CB -1.101 30.657 31.823 -0.108 0.000 0.635 123 V HN 0.498 nan 8.190 nan 0.000 0.447 124 A N -0.809 121.920 122.820 -0.151 0.000 1.883 124 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 124 A C 2.217 179.714 177.584 -0.146 0.000 1.186 124 A CA 1.962 53.919 52.037 -0.133 0.000 0.624 124 A CB -0.643 18.295 19.000 -0.104 0.000 0.822 124 A HN 0.549 nan 8.150 nan 0.000 0.444 125 E N 0.197 120.290 120.200 -0.179 0.000 2.086 125 E HA -0.190 4.159 4.350 -0.001 0.000 0.200 125 E C 2.392 178.913 176.600 -0.132 0.000 1.012 125 E CA 1.526 57.819 56.400 -0.179 0.000 0.812 125 E CB -0.521 28.989 29.700 -0.317 0.000 0.743 125 E HN 0.572 nan 8.360 nan 0.000 0.453 126 S N 0.493 116.099 115.700 -0.157 0.000 2.372 126 S HA -0.207 4.262 4.470 -0.001 0.000 0.227 126 S C 1.977 176.553 174.600 -0.041 0.000 1.044 126 S CA 1.233 59.387 58.200 -0.077 0.000 1.050 126 S CB -0.233 62.911 63.200 -0.095 0.000 0.901 126 S HN 0.148 nan 8.310 nan 0.000 0.447 127 I N 1.123 121.620 120.570 -0.121 0.000 2.315 127 I HA -0.086 4.083 4.170 -0.001 0.000 0.248 127 I C 2.354 178.450 176.117 -0.035 0.000 1.117 127 I CA 1.170 62.373 61.300 -0.161 0.000 1.404 127 I CB -0.342 37.443 38.000 -0.359 0.000 1.071 127 I HN 0.120 nan 8.210 nan 0.000 0.419 128 R N -0.856 119.615 120.500 -0.049 0.000 2.073 128 R HA -0.171 4.169 4.340 -0.001 0.000 0.234 128 R C 2.448 178.740 176.300 -0.012 0.000 1.134 128 R CA 1.843 57.925 56.100 -0.029 0.000 0.952 128 R CB -0.875 29.402 30.300 -0.038 0.000 0.850 128 R HN 0.364 nan 8.270 nan 0.000 0.433 129 C N -0.419 118.883 119.300 0.003 0.000 2.393 129 C HA -0.193 4.267 4.460 -0.001 0.000 0.276 129 C C 2.457 177.435 174.990 -0.019 0.000 1.215 129 C CA 0.759 59.775 59.018 -0.004 0.000 1.743 129 C CB -0.998 26.757 27.740 0.025 0.000 2.044 129 C HN 0.531 nan 8.230 nan 0.000 0.464 130 Y N 1.349 121.620 120.300 -0.048 0.000 2.241 130 Y HA -0.244 4.305 4.550 -0.001 0.000 0.286 130 Y C 2.441 178.327 175.900 -0.023 0.000 1.166 130 Y CA 1.929 60.020 58.100 -0.015 0.000 1.203 130 Y CB -0.458 38.038 38.460 0.060 0.000 0.977 130 Y HN 0.465 nan 8.280 nan 0.000 0.529 131 Q N -1.088 118.653 119.800 -0.099 0.000 2.402 131 Q HA -0.043 4.297 4.340 -0.001 0.000 0.206 131 Q C 2.384 178.285 176.000 -0.166 0.000 0.919 131 Q CA 0.682 56.406 55.803 -0.132 0.000 0.923 131 Q CB 0.113 28.870 28.738 0.032 0.000 1.048 131 Q HN 0.573 nan 8.270 nan 0.000 0.515 132 S N -0.556 115.054 115.700 -0.150 0.000 2.419 132 S HA -0.120 4.349 4.470 -0.001 0.000 0.235 132 S C 1.710 176.202 174.600 -0.180 0.000 1.019 132 S CA 1.373 59.493 58.200 -0.133 0.000 0.982 132 S CB -0.277 62.858 63.200 -0.108 0.000 0.789 132 S HN 0.556 nan 8.310 nan 0.000 0.490 133 G N 0.350 108.986 108.800 -0.273 0.000 2.284 133 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.247 133 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.247 133 G C 0.036 174.754 174.900 -0.304 0.000 1.012 133 G CA 0.372 45.294 45.100 -0.297 0.000 0.618 133 G HN 1.101 nan 8.290 nan 0.000 0.521 134 Q N 0.631 120.262 119.800 -0.281 0.000 2.395 134 Q HA 0.612 4.952 4.340 -0.001 0.000 0.271 134 Q C 0.334 176.026 176.000 -0.514 0.000 1.026 134 Q CA 0.562 56.136 55.803 -0.383 0.000 0.900 134 Q CB 0.338 28.915 28.738 -0.269 0.000 1.266 134 Q HN 1.066 nan 8.270 nan 0.000 0.430 135 R N -0.252 119.741 120.500 -0.845 0.000 2.728 135 R HA 0.634 4.973 4.340 -0.001 0.000 0.259 135 R C -1.616 174.125 176.300 -0.932 0.000 1.057 135 R CA -0.835 54.854 56.100 -0.685 0.000 0.908 135 R CB 0.531 30.598 30.300 -0.388 0.000 1.259 135 R HN 0.585 nan 8.270 nan 0.000 0.472 136 Y N -0.318 120.020 120.300 0.063 0.000 2.609 136 Y HA 0.633 5.183 4.550 -0.001 0.000 0.342 136 Y C -2.431 173.616 175.900 0.246 0.000 1.058 136 Y CA -2.836 55.343 58.100 0.131 0.000 1.055 136 Y CB 1.816 40.369 38.460 0.154 0.000 1.292 136 Y HN 0.468 nan 8.280 nan 0.000 0.476 137 P HA 0.190 nan 4.420 nan 0.000 0.272 137 P C 0.615 178.083 177.300 0.280 0.000 1.223 137 P CA -0.140 63.144 63.100 0.307 0.000 0.784 137 P CB 0.833 32.660 31.700 0.212 0.000 0.923 138 L N 0.857 122.213 121.223 0.221 0.000 2.127 138 L HA -0.218 4.122 4.340 -0.001 0.000 0.211 138 L C 2.186 179.100 176.870 0.072 0.000 1.089 138 L CA 1.544 56.482 54.840 0.164 0.000 0.757 138 L CB -0.650 41.487 42.059 0.130 0.000 0.899 138 L HN 0.437 nan 8.230 nan 0.000 0.434 139 E N 0.539 120.787 120.200 0.081 0.000 2.209 139 E HA -0.291 4.058 4.350 -0.001 0.000 0.196 139 E C 2.145 178.768 176.600 0.039 0.000 0.993 139 E CA 1.190 57.622 56.400 0.054 0.000 0.819 139 E CB -0.216 29.525 29.700 0.068 0.000 0.745 139 E HN 0.356 nan 8.360 nan 0.000 0.477 140 M N 0.021 119.661 119.600 0.066 0.000 2.116 140 M HA -0.223 4.256 4.480 -0.001 0.000 0.255 140 M C 0.664 176.950 176.300 -0.025 0.000 1.075 140 M CA 1.917 57.248 55.300 0.051 0.000 1.087 140 M CB -0.124 32.569 32.600 0.155 0.000 1.340 140 M HN 0.272 nan 8.290 nan 0.000 0.402 141 I N -1.622 118.874 120.570 -0.123 0.000 3.569 141 I HA 0.500 4.669 4.170 -0.001 0.000 0.334 141 I C 0.363 176.403 176.117 -0.127 0.000 1.570 141 I CA -0.687 60.517 61.300 -0.160 0.000 1.082 141 I CB -0.592 37.195 38.000 -0.355 0.000 1.323 141 I HN 0.030 nan 8.210 nan 0.000 0.489 142 G N 1.002 109.765 108.800 -0.061 0.000 2.562 142 G HA2 0.408 4.367 3.960 -0.001 0.000 0.275 142 G HA3 0.408 4.367 3.960 -0.001 0.000 0.275 142 G C -0.471 174.415 174.900 -0.024 0.000 1.196 142 G CA -0.416 44.652 45.100 -0.054 0.000 0.908 142 G HN 0.497 nan 8.290 nan 0.000 0.524 143 D N -1.326 119.033 120.400 -0.068 0.000 2.344 143 D HA 0.333 4.972 4.640 -0.001 0.000 0.244 143 D C -1.044 175.388 176.300 0.219 0.000 1.134 143 D CA -0.136 53.872 54.000 0.014 0.000 0.930 143 D CB 1.804 42.469 40.800 -0.225 0.000 1.175 143 D HN 0.109 nan 8.370 nan 0.000 0.437 144 F N 0.326 120.358 119.950 0.136 0.000 2.569 144 F HA 0.221 4.747 4.527 -0.000 0.000 0.312 144 F C -0.217 175.655 175.800 0.121 0.000 1.109 144 F CA -0.938 57.123 58.000 0.102 0.000 0.919 144 F CB 1.060 40.099 39.000 0.065 0.000 1.211 144 F HN 0.245 nan 8.300 nan 0.000 0.446 145 N N 3.825 122.057 118.700 -0.780 0.000 2.702 145 N HA -0.308 4.432 4.740 -0.001 0.000 0.255 145 N C -0.678 174.723 175.510 -0.180 0.000 0.983 145 N CA 0.887 53.630 53.050 -0.511 0.000 0.768 145 N CB -0.729 37.407 38.487 -0.585 0.000 0.918 145 N HN 0.716 nan 8.380 nan 0.000 0.540 146 W N 1.957 123.119 121.300 -0.231 0.000 2.397 146 W HA 0.057 4.716 4.660 -0.002 0.000 0.327 146 W C -1.176 175.170 176.519 -0.289 0.000 1.421 146 W CA -1.008 56.216 57.345 -0.202 0.000 1.288 146 W CB 0.556 29.957 29.460 -0.099 0.000 1.312 146 W HN 0.202 nan 8.180 nan 0.000 0.559 147 P HA -0.040 nan 4.420 nan 0.000 0.237 147 P C -0.320 176.476 177.300 -0.840 0.000 1.178 147 P CA 0.869 63.424 63.100 -0.909 0.000 0.766 147 P CB 0.093 31.117 31.700 -1.127 0.000 0.876 148 F N -0.069 119.676 119.950 -0.342 0.000 2.557 148 F HA 0.432 4.958 4.527 -0.002 0.000 0.336 148 F C 1.288 177.161 175.800 0.121 0.000 1.058 148 F CA -1.118 56.837 58.000 -0.075 0.000 0.988 148 F CB 0.525 39.507 39.000 -0.030 0.000 1.275 148 F HN -0.372 nan 8.300 nan 0.000 0.488 149 T N -0.153 114.581 114.554 0.299 0.000 2.882 149 T HA 0.610 4.959 4.350 -0.001 0.000 0.287 149 T C -0.968 173.845 174.700 0.189 0.000 0.992 149 T CA -0.753 61.460 62.100 0.187 0.000 1.076 149 T CB 1.073 70.001 68.868 0.101 0.000 0.961 149 T HN 0.660 nan 8.240 nan 0.000 0.490 150 K N 1.755 122.233 120.400 0.129 0.000 2.790 150 K HA 0.629 4.948 4.320 -0.001 0.000 0.253 150 K C 0.232 176.844 176.600 0.020 0.000 1.082 150 K CA -0.300 56.033 56.287 0.078 0.000 1.067 150 K CB 0.616 33.165 32.500 0.081 0.000 1.284 150 K HN 1.282 nan 8.250 nan 0.000 0.529 151 G N 0.331 109.135 108.800 0.007 0.000 2.888 151 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.441 151 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.441 151 G C -0.695 174.204 174.900 -0.001 0.000 1.461 151 G CA -0.332 44.764 45.100 -0.008 0.000 0.897 151 G HN 0.682 nan 8.290 nan 0.000 0.547 152 V N 0.000 119.911 119.914 -0.005 0.000 2.409 152 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 152 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 152 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 152 V HN 0.000 nan 8.190 nan 0.000 0.556