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 2d2n_1_D DATA FIRST_RESID 1 DATA SEQUENCE ECcSRGDAEV VISEWDQVFN AAMAGSSESA VGVAIFDAFF ASSGVSPSMF DATA SEQUENCE PGGGDSNNPE FLAQVSRVVS GADIAINSLT NRATCDSLLS HLNAQHRAIS DATA SEQUENCE GVTGAAVTHL SQAISSVVAQ VLPSAHIDAW EYcMAYIAAG IGAGL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.433 176.600 -0.278 0.000 1.382 1 E CA 0.000 56.281 56.400 -0.199 0.000 0.976 1 E CB 0.000 29.592 29.700 -0.180 0.000 0.812 2 C N 3.162 122.291 119.300 -0.285 0.000 2.429 2 C HA 0.138 4.598 4.460 -0.000 0.000 0.418 2 C C 0.951 175.770 174.990 -0.286 0.000 1.395 2 C CA 0.508 59.345 59.018 -0.302 0.000 1.391 2 C CB -2.345 25.278 27.740 -0.194 0.000 2.482 2 C HN 0.605 nan 8.230 nan 0.000 0.623 3 c N 4.133 122.585 118.600 -0.247 0.000 3.106 3 c HA -0.057 4.513 4.570 -0.000 0.000 0.292 3 c C 0.946 174.910 174.090 -0.210 0.000 1.009 3 c CA 0.716 56.942 56.329 -0.171 0.000 2.579 3 c CB -2.490 39.921 42.510 -0.165 0.000 1.535 3 c HN 1.211 nan 8.230 nan 0.000 0.470 4 S N 3.552 119.150 115.700 -0.170 0.000 2.713 4 S HA 0.669 5.139 4.470 -0.000 0.000 0.277 4 S C 1.095 175.617 174.600 -0.131 0.000 1.168 4 S CA 0.453 58.561 58.200 -0.153 0.000 0.994 4 S CB 1.101 64.224 63.200 -0.128 0.000 1.054 4 S HN 1.148 nan 8.310 nan 0.000 0.555 5 R N 0.831 121.264 120.500 -0.112 0.000 2.162 5 R HA -0.110 4.229 4.340 -0.000 0.000 0.245 5 R C 2.276 178.520 176.300 -0.093 0.000 1.129 5 R CA 2.642 58.686 56.100 -0.094 0.000 0.940 5 R CB -1.540 28.715 30.300 -0.074 0.000 0.875 5 R HN 0.861 nan 8.270 nan 0.000 0.437 6 G N -0.211 108.536 108.800 -0.089 0.000 2.408 6 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 6 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 6 G C 1.014 175.840 174.900 -0.124 0.000 1.150 6 G CA 0.905 45.950 45.100 -0.092 0.000 0.776 6 G HN 0.384 nan 8.290 nan 0.000 0.542 7 D N 1.306 121.625 120.400 -0.134 0.000 2.095 7 D HA -0.138 4.502 4.640 -0.000 0.000 0.192 7 D C 2.921 179.108 176.300 -0.188 0.000 0.990 7 D CA 1.528 55.432 54.000 -0.160 0.000 0.836 7 D CB -0.684 40.055 40.800 -0.101 0.000 0.979 7 D HN 0.254 nan 8.370 nan 0.000 0.447 8 A N 1.255 123.971 122.820 -0.174 0.000 1.869 8 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 8 A C 2.111 179.593 177.584 -0.170 0.000 1.203 8 A CA 2.373 54.295 52.037 -0.192 0.000 0.638 8 A CB -1.013 17.896 19.000 -0.152 0.000 0.831 8 A HN 0.295 nan 8.150 nan 0.000 0.450 9 E N -0.962 119.165 120.200 -0.120 0.000 2.108 9 E HA -0.218 4.132 4.350 -0.000 0.000 0.203 9 E C 1.993 178.546 176.600 -0.078 0.000 1.022 9 E CA 1.766 58.117 56.400 -0.082 0.000 0.823 9 E CB -0.331 29.330 29.700 -0.065 0.000 0.744 9 E HN 0.396 nan 8.360 nan 0.000 0.456 10 V N 0.108 119.958 119.914 -0.107 0.000 2.307 10 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 10 V C 2.254 178.292 176.094 -0.094 0.000 1.045 10 V CA 1.403 63.654 62.300 -0.081 0.000 1.024 10 V CB -0.248 31.499 31.823 -0.127 0.000 0.651 10 V HN 0.154 nan 8.190 nan 0.000 0.449 11 V N 0.190 119.929 119.914 -0.292 0.000 2.233 11 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 11 V C 2.181 178.117 176.094 -0.264 0.000 1.050 11 V CA 2.521 64.443 62.300 -0.631 0.000 1.010 11 V CB -0.596 30.634 31.823 -0.988 0.000 0.637 11 V HN 0.457 nan 8.190 nan 0.000 0.444 12 I N 0.162 120.623 120.570 -0.181 0.000 2.399 12 I HA -0.263 3.907 4.170 -0.000 0.000 0.254 12 I C 2.632 178.818 176.117 0.116 0.000 1.146 12 I CA 1.673 62.970 61.300 -0.005 0.000 1.412 12 I CB -0.477 37.507 38.000 -0.026 0.000 1.076 12 I HN 0.350 nan 8.210 nan 0.000 0.432 13 S N 0.731 116.475 115.700 0.073 0.000 2.325 13 S HA -0.179 4.291 4.470 -0.000 0.000 0.213 13 S C 1.931 176.633 174.600 0.169 0.000 1.031 13 S CA 1.399 59.660 58.200 0.101 0.000 0.984 13 S CB -0.165 63.074 63.200 0.064 0.000 0.939 13 S HN 0.422 nan 8.310 nan 0.000 0.438 14 E N 0.516 120.852 120.200 0.228 0.000 2.049 14 E HA -0.212 4.138 4.350 -0.000 0.000 0.198 14 E C 1.871 178.703 176.600 0.385 0.000 1.007 14 E CA 1.459 58.055 56.400 0.326 0.000 0.809 14 E CB -0.456 29.562 29.700 0.529 0.000 0.749 14 E HN 0.767 nan 8.360 nan 0.000 0.450 15 W N 2.132 123.670 121.300 0.397 0.000 2.305 15 W HA -0.271 4.389 4.660 -0.000 0.000 0.308 15 W C 1.003 177.567 176.519 0.075 0.000 1.226 15 W CA 1.805 59.336 57.345 0.310 0.000 1.253 15 W CB -0.100 29.532 29.460 0.286 0.000 1.146 15 W HN 0.094 nan 8.180 nan 0.000 0.507 16 D N -0.336 120.190 120.400 0.211 0.000 2.120 16 D HA -0.191 4.449 4.640 -0.000 0.000 0.202 16 D C 2.103 178.409 176.300 0.010 0.000 0.972 16 D CA 1.349 55.410 54.000 0.101 0.000 0.837 16 D CB -0.894 40.013 40.800 0.179 0.000 0.989 16 D HN 0.251 nan 8.370 nan 0.000 0.469 17 Q N 0.228 120.057 119.800 0.048 0.000 2.344 17 Q HA -0.172 4.168 4.340 -0.000 0.000 0.212 17 Q C 1.747 177.712 176.000 -0.058 0.000 0.991 17 Q CA 0.905 56.720 55.803 0.020 0.000 0.897 17 Q CB 0.140 28.914 28.738 0.060 0.000 0.915 17 Q HN 0.119 nan 8.270 nan 0.000 0.438 18 V N -0.680 119.124 119.914 -0.183 0.000 2.436 18 V HA -0.073 4.047 4.120 -0.000 0.000 0.240 18 V C 0.332 176.269 176.094 -0.261 0.000 1.040 18 V CA 0.767 62.863 62.300 -0.340 0.000 1.052 18 V CB 0.007 31.416 31.823 -0.691 0.000 0.707 18 V HN 0.196 nan 8.190 nan 0.000 0.469 19 F N 3.427 123.201 119.950 -0.294 0.000 2.605 19 F HA 0.315 4.841 4.527 -0.000 0.000 0.352 19 F C 0.776 176.505 175.800 -0.118 0.000 1.236 19 F CA -1.502 56.357 58.000 -0.235 0.000 1.267 19 F CB -1.250 37.560 39.000 -0.318 0.000 1.632 19 F HN 0.354 nan 8.300 nan 0.000 0.639 20 N N 0.491 119.238 118.700 0.079 0.000 2.538 20 N HA 0.397 5.137 4.740 -0.000 0.000 0.292 20 N C -0.031 175.503 175.510 0.039 0.000 1.262 20 N CA -0.703 52.376 53.050 0.048 0.000 0.976 20 N CB 0.953 39.453 38.487 0.022 0.000 1.161 20 N HN 0.188 nan 8.380 nan 0.000 0.598 21 A N -1.064 121.773 122.820 0.028 0.000 3.030 21 A HA 0.506 4.826 4.320 -0.000 0.000 0.273 21 A C 0.776 178.368 177.584 0.013 0.000 1.841 21 A CA 0.372 52.421 52.037 0.019 0.000 1.479 21 A CB -1.741 17.269 19.000 0.018 0.000 1.048 21 A HN 1.128 nan 8.150 nan 0.000 0.612 22 A N 0.638 123.465 122.820 0.011 0.000 2.399 22 A HA 0.129 4.449 4.320 -0.000 0.000 0.213 22 A C 1.103 178.691 177.584 0.006 0.000 2.833 22 A CA 0.613 52.653 52.037 0.006 0.000 1.515 22 A CB -0.550 18.453 19.000 0.006 0.000 0.489 22 A HN 0.443 nan 8.150 nan 0.000 0.514 23 M N -0.194 119.415 119.600 0.015 0.000 3.033 23 M HA 0.527 5.007 4.480 -0.000 0.000 0.178 23 M C 1.423 177.716 176.300 -0.010 0.000 1.565 23 M CA 0.994 56.306 55.300 0.020 0.000 1.488 23 M CB -1.721 30.917 32.600 0.064 0.000 0.877 23 M HN 0.928 nan 8.290 nan 0.000 0.542 24 A N 1.683 124.497 122.820 -0.010 0.000 2.291 24 A HA 0.224 4.544 4.320 -0.000 0.000 0.313 24 A C 0.984 178.486 177.584 -0.136 0.000 1.108 24 A CA 1.228 53.166 52.037 -0.166 0.000 1.273 24 A CB -1.875 17.047 19.000 -0.131 0.000 0.773 24 A HN 1.016 nan 8.150 nan 0.000 0.415 25 G N 0.022 108.737 108.800 -0.141 0.000 3.298 25 G HA2 0.354 4.314 3.960 -0.000 0.000 0.226 25 G HA3 0.354 4.314 3.960 -0.000 0.000 0.226 25 G C 0.139 174.996 174.900 -0.072 0.000 1.138 25 G CA 0.506 45.549 45.100 -0.096 0.000 1.136 25 G HN 1.135 nan 8.290 nan 0.000 0.618 26 S N -0.849 114.802 115.700 -0.082 0.000 5.433 26 S HA 0.228 4.698 4.470 -0.000 0.000 0.146 26 S C 0.683 175.253 174.600 -0.050 0.000 1.105 26 S CA 0.546 58.715 58.200 -0.052 0.000 1.385 26 S CB 0.496 63.676 63.200 -0.033 0.000 1.966 26 S HN 0.402 nan 8.310 nan 0.000 0.575 27 S N 2.087 117.761 115.700 -0.043 0.000 2.078 27 S HA 0.398 4.868 4.470 -0.000 0.000 0.168 27 S C 0.031 174.623 174.600 -0.014 0.000 1.542 27 S CA -0.277 57.908 58.200 -0.024 0.000 1.223 27 S CB 0.944 64.144 63.200 -0.002 0.000 1.152 27 S HN 0.279 nan 8.310 nan 0.000 0.452 28 E N 1.467 121.625 120.200 -0.071 0.000 2.285 28 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 28 E C 2.019 178.632 176.600 0.021 0.000 0.997 28 E CA 0.904 57.264 56.400 -0.066 0.000 0.845 28 E CB 0.054 29.625 29.700 -0.214 0.000 0.782 28 E HN 0.632 nan 8.360 nan 0.000 0.491 29 S N 0.211 115.905 115.700 -0.010 0.000 2.368 29 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 29 S C 2.260 176.875 174.600 0.025 0.000 1.029 29 S CA 0.818 59.014 58.200 -0.007 0.000 0.988 29 S CB -0.424 62.761 63.200 -0.026 0.000 0.838 29 S HN 0.282 nan 8.310 nan 0.000 0.462 30 A N 1.822 124.660 122.820 0.028 0.000 1.883 30 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 30 A C 2.450 180.063 177.584 0.048 0.000 1.186 30 A CA 1.846 53.905 52.037 0.037 0.000 0.624 30 A CB -1.240 17.776 19.000 0.027 0.000 0.822 30 A HN 0.421 nan 8.150 nan 0.000 0.444 31 V N -0.081 119.872 119.914 0.064 0.000 2.295 31 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 31 V C 2.835 178.977 176.094 0.080 0.000 1.049 31 V CA 1.958 64.298 62.300 0.066 0.000 1.024 31 V CB -1.537 30.360 31.823 0.125 0.000 0.648 31 V HN 0.624 nan 8.190 nan 0.000 0.447 32 G N 0.641 109.504 108.800 0.105 0.000 2.446 32 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 32 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 32 G C 1.765 176.769 174.900 0.174 0.000 1.168 32 G CA 1.743 46.920 45.100 0.128 0.000 0.771 32 G HN 0.559 nan 8.290 nan 0.000 0.551 33 V N -0.487 119.508 119.914 0.135 0.000 2.295 33 V HA 0.031 4.151 4.120 -0.000 0.000 0.246 33 V C 3.034 179.228 176.094 0.167 0.000 1.049 33 V CA 1.940 64.362 62.300 0.203 0.000 1.024 33 V CB -1.390 30.536 31.823 0.172 0.000 0.648 33 V HN 0.442 nan 8.190 nan 0.000 0.447 34 A N 0.751 123.630 122.820 0.097 0.000 1.997 34 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 34 A C 2.237 179.836 177.584 0.025 0.000 1.172 34 A CA 2.468 54.538 52.037 0.055 0.000 0.645 34 A CB -0.676 18.340 19.000 0.025 0.000 0.813 34 A HN 0.580 nan 8.150 nan 0.000 0.454 35 I N -2.108 118.465 120.570 0.006 0.000 2.162 35 I HA -0.145 4.025 4.170 -0.000 0.000 0.238 35 I C 2.300 178.299 176.117 -0.196 0.000 1.076 35 I CA 1.297 62.534 61.300 -0.105 0.000 1.353 35 I CB -1.453 36.443 38.000 -0.173 0.000 1.063 35 I HN 0.327 nan 8.210 nan 0.000 0.408 36 F N 1.771 121.634 119.950 -0.145 0.000 2.202 36 F HA -0.236 4.291 4.527 -0.000 0.000 0.301 36 F C 2.356 177.876 175.800 -0.466 0.000 1.082 36 F CA 1.425 59.199 58.000 -0.378 0.000 1.313 36 F CB -0.370 38.447 39.000 -0.304 0.000 1.024 36 F HN 0.197 nan 8.300 nan 0.000 0.495 37 D N -0.077 120.339 120.400 0.028 0.000 2.103 37 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 37 D C 2.364 178.705 176.300 0.068 0.000 0.978 37 D CA 1.389 55.458 54.000 0.116 0.000 0.829 37 D CB -0.565 40.323 40.800 0.147 0.000 0.981 37 D HN 0.264 nan 8.370 nan 0.000 0.464 38 A N 0.517 123.355 122.820 0.029 0.000 2.067 38 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 38 A C 1.884 179.499 177.584 0.051 0.000 1.158 38 A CA 0.620 52.677 52.037 0.033 0.000 0.661 38 A CB -0.673 18.337 19.000 0.016 0.000 0.801 38 A HN 0.185 nan 8.150 nan 0.000 0.452 39 F N 0.058 119.895 119.950 -0.188 0.000 2.022 39 F HA -0.081 4.446 4.527 -0.000 0.000 0.293 39 F C 1.942 177.713 175.800 -0.049 0.000 1.142 39 F CA 1.265 59.142 58.000 -0.205 0.000 1.177 39 F CB -1.072 37.649 39.000 -0.465 0.000 0.982 39 F HN 0.255 nan 8.300 nan 0.000 0.473 40 F N 0.552 120.371 119.950 -0.217 0.000 2.167 40 F HA -0.353 4.174 4.527 -0.000 0.000 0.301 40 F C 2.472 178.108 175.800 -0.274 0.000 1.066 40 F CA 0.721 58.527 58.000 -0.323 0.000 1.285 40 F CB -0.885 38.070 39.000 -0.075 0.000 1.032 40 F HN 0.215 nan 8.300 nan 0.000 0.495 41 A N 0.108 122.935 122.820 0.012 0.000 1.843 41 A HA -0.139 4.181 4.320 -0.000 0.000 0.213 41 A C 2.265 179.781 177.584 -0.114 0.000 1.202 41 A CA 1.447 53.467 52.037 -0.029 0.000 0.607 41 A CB -1.085 17.923 19.000 0.012 0.000 0.847 41 A HN 0.362 nan 8.150 nan 0.000 0.445 42 S N 0.731 116.355 115.700 -0.126 0.000 2.348 42 S HA -0.198 4.272 4.470 -0.000 0.000 0.221 42 S C 2.226 176.419 174.600 -0.679 0.000 1.033 42 S CA 2.026 60.128 58.200 -0.162 0.000 1.010 42 S CB -1.130 62.135 63.200 0.108 0.000 0.891 42 S HN 0.995 nan 8.310 nan 0.000 0.442 43 S N 1.182 116.292 115.700 -0.984 0.000 2.423 43 S HA 0.221 4.691 4.470 -0.000 0.000 0.231 43 S C 1.997 176.261 174.600 -0.560 0.000 1.014 43 S CA 1.356 58.853 58.200 -1.172 0.000 0.965 43 S CB -1.239 61.414 63.200 -0.912 0.000 0.785 43 S HN 1.646 nan 8.310 nan 0.000 0.495 44 G N 0.409 108.970 108.800 -0.398 0.000 2.377 44 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.250 44 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.250 44 G C 0.339 175.137 174.900 -0.169 0.000 1.039 44 G CA 0.224 45.197 45.100 -0.211 0.000 0.625 44 G HN 0.903 nan 8.290 nan 0.000 0.526 45 V N 2.231 122.021 119.914 -0.206 0.000 2.992 45 V HA 0.264 4.384 4.120 -0.000 0.000 0.294 45 V C 1.408 177.486 176.094 -0.028 0.000 1.254 45 V CA 1.048 63.318 62.300 -0.049 0.000 1.359 45 V CB 1.028 32.888 31.823 0.061 0.000 0.914 45 V HN 1.340 nan 8.190 nan 0.000 0.519 46 S N 5.986 121.694 115.700 0.014 0.000 2.465 46 S HA 0.317 4.787 4.470 -0.000 0.000 0.279 46 S C -1.173 173.363 174.600 -0.107 0.000 1.201 46 S CA -1.086 57.056 58.200 -0.096 0.000 1.053 46 S CB 1.378 64.547 63.200 -0.052 0.000 0.953 46 S HN 0.697 nan 8.310 nan 0.000 0.488 47 P HA -0.082 nan 4.420 nan 0.000 0.222 47 P C 1.110 178.329 177.300 -0.136 0.000 1.147 47 P CA 0.712 63.395 63.100 -0.694 0.000 0.790 47 P CB -0.032 30.878 31.700 -1.318 0.000 0.780 48 S N -1.191 114.434 115.700 -0.125 0.000 2.795 48 S HA 0.010 4.480 4.470 -0.000 0.000 0.236 48 S C 1.345 175.973 174.600 0.047 0.000 0.973 48 S CA 0.067 58.239 58.200 -0.046 0.000 0.982 48 S CB -1.195 61.968 63.200 -0.062 0.000 0.786 48 S HN 0.120 nan 8.310 nan 0.000 0.538 49 M N -0.292 119.417 119.600 0.182 0.000 2.306 49 M HA 0.364 4.844 4.480 -0.000 0.000 0.292 49 M C -1.162 175.176 176.300 0.064 0.000 1.018 49 M CA 0.057 55.432 55.300 0.125 0.000 1.007 49 M CB 0.353 33.013 32.600 0.100 0.000 1.510 49 M HN 0.189 nan 8.290 nan 0.000 0.537 50 F N 0.999 120.997 119.950 0.081 0.000 2.509 50 F HA 0.588 5.115 4.527 -0.000 0.000 0.334 50 F C -2.159 173.692 175.800 0.086 0.000 1.060 50 F CA -2.639 55.437 58.000 0.126 0.000 0.997 50 F CB -0.368 38.767 39.000 0.226 0.000 1.271 50 F HN -0.131 nan 8.300 nan 0.000 0.488 51 P HA 0.156 nan 4.420 nan 0.000 0.261 51 P C 0.600 178.035 177.300 0.225 0.000 1.183 51 P CA 1.459 64.680 63.100 0.202 0.000 0.761 51 P CB 0.287 32.096 31.700 0.182 0.000 0.785 52 G N 3.173 112.050 108.800 0.127 0.000 2.245 52 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.264 52 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.264 52 G C 0.753 175.650 174.900 -0.004 0.000 0.985 52 G CA 0.440 45.594 45.100 0.089 0.000 0.625 52 G HN 1.060 nan 8.290 nan 0.000 0.536 53 G N -0.461 108.336 108.800 -0.005 0.000 2.351 53 G HA2 0.374 4.334 3.960 -0.000 0.000 0.297 53 G HA3 0.374 4.334 3.960 -0.000 0.000 0.297 53 G C 1.737 176.428 174.900 -0.348 0.000 1.054 53 G CA 0.757 45.799 45.100 -0.096 0.000 1.123 53 G HN 2.780 nan 8.290 nan 0.000 0.512 54 G N 0.561 108.877 108.800 -0.808 0.000 2.536 54 G HA2 0.124 4.084 3.960 -0.000 0.000 0.280 54 G HA3 0.124 4.084 3.960 -0.000 0.000 0.280 54 G C 0.213 174.519 174.900 -0.989 0.000 1.152 54 G CA 1.472 45.759 45.100 -1.355 0.000 0.970 54 G HN 2.432 nan 8.290 nan 0.000 0.549 55 D N -0.725 119.433 120.400 -0.403 0.000 3.763 55 D HA -0.031 4.609 4.640 -0.000 0.000 0.232 55 D C 1.550 177.909 176.300 0.098 0.000 1.108 55 D CA 1.997 55.930 54.000 -0.111 0.000 1.117 55 D CB -1.078 39.679 40.800 -0.072 0.000 0.846 55 D HN 1.694 nan 8.370 nan 0.000 0.405 56 S N 2.279 118.086 115.700 0.178 0.000 2.484 56 S HA -0.283 4.187 4.470 -0.000 0.000 0.250 56 S C 1.163 175.880 174.600 0.194 0.000 0.995 56 S CA 1.368 59.744 58.200 0.293 0.000 0.967 56 S CB -0.254 63.066 63.200 0.201 0.000 0.752 56 S HN 0.664 nan 8.310 nan 0.000 0.517 57 N N 0.529 119.309 118.700 0.134 0.000 2.234 57 N HA 0.138 4.878 4.740 -0.000 0.000 0.227 57 N C -0.509 175.053 175.510 0.086 0.000 1.151 57 N CA -0.537 52.567 53.050 0.090 0.000 0.865 57 N CB -0.260 38.261 38.487 0.057 0.000 1.066 57 N HN 0.280 nan 8.380 nan 0.000 0.515 58 N N 1.451 120.227 118.700 0.127 0.000 2.414 58 N HA 0.236 4.976 4.740 -0.000 0.000 0.256 58 N C -1.761 173.817 175.510 0.113 0.000 1.029 58 N CA -1.647 51.467 53.050 0.108 0.000 0.948 58 N CB 1.612 40.168 38.487 0.115 0.000 1.102 58 N HN -0.095 nan 8.380 nan 0.000 0.496 59 P HA -0.162 nan 4.420 nan 0.000 0.218 59 P C 0.622 177.952 177.300 0.050 0.000 1.152 59 P CA 1.403 64.530 63.100 0.046 0.000 0.857 59 P CB 0.524 32.244 31.700 0.033 0.000 0.787 60 E N -1.664 118.580 120.200 0.075 0.000 2.015 60 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 60 E C 1.695 178.360 176.600 0.108 0.000 0.991 60 E CA 0.950 57.399 56.400 0.082 0.000 0.802 60 E CB -1.238 28.517 29.700 0.092 0.000 0.759 60 E HN 0.134 nan 8.360 nan 0.000 0.447 61 F N 1.054 120.998 119.950 -0.010 0.000 2.154 61 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 61 F C 1.656 177.413 175.800 -0.073 0.000 1.087 61 F CA 1.256 59.228 58.000 -0.046 0.000 1.274 61 F CB -0.288 38.678 39.000 -0.058 0.000 1.009 61 F HN -0.011 nan 8.300 nan 0.000 0.485 62 L N -0.246 120.885 121.223 -0.154 0.000 1.961 62 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 62 L C 2.864 179.605 176.870 -0.215 0.000 1.072 62 L CA 1.423 56.116 54.840 -0.244 0.000 0.749 62 L CB -1.513 40.495 42.059 -0.084 0.000 0.889 62 L HN 0.194 nan 8.230 nan 0.000 0.432 63 A N -0.284 122.476 122.820 -0.100 0.000 1.940 63 A HA -0.365 3.955 4.320 -0.000 0.000 0.221 63 A C 2.157 179.694 177.584 -0.079 0.000 1.190 63 A CA 2.430 54.429 52.037 -0.063 0.000 0.647 63 A CB -0.716 18.273 19.000 -0.019 0.000 0.821 63 A HN 0.508 nan 8.150 nan 0.000 0.457 64 Q N 0.069 119.804 119.800 -0.108 0.000 1.975 64 Q HA -0.142 4.198 4.340 -0.000 0.000 0.205 64 Q C 1.918 177.828 176.000 -0.149 0.000 0.990 64 Q CA 2.646 58.400 55.803 -0.082 0.000 0.845 64 Q CB -1.015 27.707 28.738 -0.026 0.000 0.913 64 Q HN 0.352 nan 8.270 nan 0.000 0.420 65 V N 0.544 120.191 119.914 -0.444 0.000 2.250 65 V HA -0.329 3.791 4.120 -0.000 0.000 0.250 65 V C 2.477 178.564 176.094 -0.011 0.000 1.060 65 V CA 2.187 64.329 62.300 -0.263 0.000 1.030 65 V CB -1.423 30.112 31.823 -0.480 0.000 0.643 65 V HN 0.563 nan 8.190 nan 0.000 0.445 66 S N -0.332 115.328 115.700 -0.067 0.000 2.359 66 S HA -0.289 4.181 4.470 -0.000 0.000 0.222 66 S C 2.168 176.784 174.600 0.027 0.000 1.038 66 S CA 2.118 60.309 58.200 -0.015 0.000 1.051 66 S CB -0.348 62.828 63.200 -0.040 0.000 0.944 66 S HN 0.581 nan 8.310 nan 0.000 0.433 67 R N 0.023 120.535 120.500 0.019 0.000 2.117 67 R HA -0.098 4.242 4.340 -0.000 0.000 0.243 67 R C 2.257 178.606 176.300 0.082 0.000 1.143 67 R CA 1.722 57.848 56.100 0.043 0.000 0.968 67 R CB -0.727 29.595 30.300 0.036 0.000 0.863 67 R HN 0.405 nan 8.270 nan 0.000 0.444 68 V N 0.147 120.141 119.914 0.133 0.000 2.255 68 V HA -0.191 3.929 4.120 -0.000 0.000 0.243 68 V C 2.394 178.565 176.094 0.129 0.000 1.038 68 V CA 1.512 63.915 62.300 0.171 0.000 1.008 68 V CB -0.558 31.452 31.823 0.312 0.000 0.645 68 V HN 0.086 nan 8.190 nan 0.000 0.449 69 V N -0.052 119.959 119.914 0.161 0.000 2.278 69 V HA -0.334 3.786 4.120 -0.000 0.000 0.251 69 V C 2.767 178.991 176.094 0.217 0.000 1.062 69 V CA 2.659 65.093 62.300 0.223 0.000 1.038 69 V CB -0.715 31.267 31.823 0.264 0.000 0.646 69 V HN 0.599 nan 8.190 nan 0.000 0.447 70 S N -0.374 115.413 115.700 0.145 0.000 2.370 70 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 70 S C 2.038 176.680 174.600 0.071 0.000 1.033 70 S CA 1.618 59.887 58.200 0.115 0.000 1.011 70 S CB -0.664 62.573 63.200 0.062 0.000 0.852 70 S HN 0.711 nan 8.310 nan 0.000 0.457 71 G N 0.947 109.774 108.800 0.045 0.000 2.459 71 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 71 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 71 G C 1.663 176.542 174.900 -0.035 0.000 1.183 71 G CA 1.077 46.177 45.100 0.000 0.000 0.776 71 G HN 0.672 nan 8.290 nan 0.000 0.552 72 A N 0.615 123.411 122.820 -0.039 0.000 1.978 72 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 72 A C 2.117 179.549 177.584 -0.253 0.000 1.170 72 A CA 2.209 54.158 52.037 -0.147 0.000 0.636 72 A CB -0.513 18.403 19.000 -0.141 0.000 0.810 72 A HN 0.451 nan 8.150 nan 0.000 0.448 73 D N 0.111 120.465 120.400 -0.077 0.000 2.117 73 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 73 D C 1.890 178.165 176.300 -0.042 0.000 0.982 73 D CA 1.404 55.397 54.000 -0.011 0.000 0.828 73 D CB -0.155 40.866 40.800 0.368 0.000 0.967 73 D HN 0.501 nan 8.370 nan 0.000 0.464 74 I N 1.309 121.870 120.570 -0.014 0.000 2.163 74 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 74 I C 2.770 178.851 176.117 -0.060 0.000 1.085 74 I CA 1.299 62.588 61.300 -0.020 0.000 1.347 74 I CB -0.344 37.643 38.000 -0.021 0.000 1.044 74 I HN 0.002 nan 8.210 nan 0.000 0.408 75 A N 1.177 123.938 122.820 -0.099 0.000 1.841 75 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 75 A C 2.327 179.821 177.584 -0.149 0.000 1.195 75 A CA 1.410 53.381 52.037 -0.110 0.000 0.611 75 A CB -0.904 18.023 19.000 -0.122 0.000 0.835 75 A HN 0.316 nan 8.150 nan 0.000 0.443 76 I N 0.263 120.674 120.570 -0.264 0.000 2.091 76 I HA -0.369 3.801 4.170 -0.000 0.000 0.240 76 I C 2.072 178.057 176.117 -0.221 0.000 1.046 76 I CA 1.698 62.788 61.300 -0.350 0.000 1.306 76 I CB -0.537 37.034 38.000 -0.715 0.000 1.018 76 I HN 0.374 nan 8.210 nan 0.000 0.404 77 N N 0.152 118.758 118.700 -0.156 0.000 2.513 77 N HA -0.141 4.599 4.740 -0.000 0.000 0.187 77 N C 1.082 176.572 175.510 -0.034 0.000 1.056 77 N CA 1.055 54.081 53.050 -0.040 0.000 0.907 77 N CB -0.006 38.503 38.487 0.036 0.000 0.954 77 N HN 0.165 nan 8.380 nan 0.000 0.445 78 S N -0.188 115.481 115.700 -0.052 0.000 2.751 78 S HA 0.341 4.811 4.470 -0.000 0.000 0.247 78 S C 1.203 175.784 174.600 -0.033 0.000 1.103 78 S CA -0.442 57.739 58.200 -0.031 0.000 1.090 78 S CB -0.165 63.025 63.200 -0.016 0.000 0.928 78 S HN 0.119 nan 8.310 nan 0.000 0.502 79 L N 0.763 121.952 121.223 -0.057 0.000 2.209 79 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 79 L C 2.786 179.617 176.870 -0.064 0.000 1.094 79 L CA 1.420 56.228 54.840 -0.053 0.000 0.790 79 L CB -0.783 41.218 42.059 -0.096 0.000 0.932 79 L HN 0.476 nan 8.230 nan 0.000 0.447 80 T N -2.482 112.033 114.554 -0.064 0.000 2.759 80 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 80 T C 1.152 175.823 174.700 -0.050 0.000 1.042 80 T CA 0.920 62.983 62.100 -0.062 0.000 1.140 80 T CB -0.446 68.393 68.868 -0.049 0.000 0.864 80 T HN 0.183 nan 8.240 nan 0.000 0.455 81 N N 1.065 119.745 118.700 -0.032 0.000 2.500 81 N HA 0.212 4.951 4.740 -0.000 0.000 0.236 81 N C 0.918 176.422 175.510 -0.010 0.000 1.022 81 N CA -0.335 52.703 53.050 -0.021 0.000 0.935 81 N CB 1.333 39.814 38.487 -0.010 0.000 1.147 81 N HN 0.099 nan 8.380 nan 0.000 0.512 82 R N 4.298 124.786 120.500 -0.020 0.000 2.113 82 R HA -0.137 4.203 4.340 -0.000 0.000 0.231 82 R C 1.868 178.187 176.300 0.032 0.000 1.129 82 R CA 2.459 58.557 56.100 -0.003 0.000 0.915 82 R CB -0.969 29.314 30.300 -0.029 0.000 0.837 82 R HN 0.658 nan 8.270 nan 0.000 0.430 83 A N -0.768 122.062 122.820 0.017 0.000 1.894 83 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 83 A C 2.351 179.951 177.584 0.027 0.000 1.237 83 A CA 3.267 55.316 52.037 0.021 0.000 0.660 83 A CB -1.766 17.239 19.000 0.010 0.000 0.835 83 A HN 0.723 nan 8.150 nan 0.000 0.461 84 T N -3.859 110.708 114.554 0.022 0.000 3.055 84 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 84 T C 1.787 176.504 174.700 0.028 0.000 1.111 84 T CA 1.455 63.569 62.100 0.022 0.000 1.118 84 T CB -0.954 67.923 68.868 0.016 0.000 0.909 84 T HN 0.545 nan 8.240 nan 0.000 0.501 85 C N 1.463 120.788 119.300 0.041 0.000 2.489 85 C HA -0.020 4.440 4.460 -0.000 0.000 0.279 85 C C 2.424 177.439 174.990 0.043 0.000 1.266 85 C CA 1.000 60.050 59.018 0.053 0.000 1.707 85 C CB -1.121 26.687 27.740 0.115 0.000 2.059 85 C HN 0.580 nan 8.230 nan 0.000 0.481 86 D N 0.332 120.773 120.400 0.068 0.000 2.133 86 D HA -0.174 4.466 4.640 -0.000 0.000 0.192 86 D C 2.281 178.587 176.300 0.011 0.000 1.001 86 D CA 1.929 55.950 54.000 0.034 0.000 0.844 86 D CB -0.616 40.217 40.800 0.056 0.000 0.944 86 D HN 0.585 nan 8.370 nan 0.000 0.447 87 S N 0.402 116.118 115.700 0.026 0.000 2.363 87 S HA -0.152 4.318 4.470 -0.000 0.000 0.218 87 S C 2.286 176.915 174.600 0.049 0.000 1.035 87 S CA 0.838 59.059 58.200 0.035 0.000 1.043 87 S CB -0.613 62.610 63.200 0.037 0.000 0.986 87 S HN 0.215 nan 8.310 nan 0.000 0.423 88 L N 0.859 122.105 121.223 0.038 0.000 2.123 88 L HA -0.227 4.113 4.340 -0.000 0.000 0.217 88 L C 2.422 179.291 176.870 -0.003 0.000 1.081 88 L CA 1.589 56.442 54.840 0.021 0.000 0.772 88 L CB -0.502 41.553 42.059 -0.008 0.000 0.890 88 L HN 0.439 nan 8.230 nan 0.000 0.437 89 L N -1.922 119.286 121.223 -0.026 0.000 2.023 89 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 89 L C 2.751 179.614 176.870 -0.011 0.000 1.073 89 L CA 1.223 56.027 54.840 -0.061 0.000 0.745 89 L CB -0.758 41.216 42.059 -0.141 0.000 0.900 89 L HN 0.191 nan 8.230 nan 0.000 0.435 90 S N -0.697 115.005 115.700 0.005 0.000 2.378 90 S HA -0.378 4.092 4.470 -0.000 0.000 0.229 90 S C 2.056 176.718 174.600 0.105 0.000 1.052 90 S CA 2.193 60.413 58.200 0.034 0.000 1.084 90 S CB -0.511 62.706 63.200 0.028 0.000 0.950 90 S HN 0.593 nan 8.310 nan 0.000 0.440 91 H N 0.083 119.153 119.070 0.001 0.000 2.319 91 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 91 H C 2.219 177.570 175.328 0.039 0.000 1.092 91 H CA 1.735 57.792 56.048 0.015 0.000 1.302 91 H CB -0.217 29.552 29.762 0.012 0.000 1.373 91 H HN 0.381 nan 8.280 nan 0.000 0.497 92 L N 0.532 121.828 121.223 0.122 0.000 2.042 92 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 92 L C 2.566 179.570 176.870 0.223 0.000 1.076 92 L CA 1.533 56.436 54.840 0.106 0.000 0.749 92 L CB -0.720 41.346 42.059 0.012 0.000 0.893 92 L HN 0.519 nan 8.230 nan 0.000 0.432 93 N N 0.053 118.826 118.700 0.121 0.000 2.002 93 N HA -0.304 4.436 4.740 -0.000 0.000 0.199 93 N C 1.929 177.532 175.510 0.155 0.000 1.060 93 N CA 1.644 54.755 53.050 0.101 0.000 0.867 93 N CB -0.111 38.402 38.487 0.043 0.000 1.069 93 N HN 0.301 nan 8.380 nan 0.000 0.430 94 A N 0.647 123.542 122.820 0.124 0.000 1.954 94 A HA -0.313 4.007 4.320 -0.000 0.000 0.222 94 A C 2.098 179.742 177.584 0.100 0.000 1.199 94 A CA 2.040 54.135 52.037 0.096 0.000 0.657 94 A CB -0.991 18.049 19.000 0.068 0.000 0.823 94 A HN 0.639 nan 8.150 nan 0.000 0.463 95 Q N -1.987 117.900 119.800 0.145 0.000 2.124 95 Q HA -0.210 4.129 4.340 -0.000 0.000 0.202 95 Q C 1.932 177.880 176.000 -0.087 0.000 0.977 95 Q CA 1.812 57.635 55.803 0.034 0.000 0.850 95 Q CB -0.243 28.502 28.738 0.011 0.000 0.901 95 Q HN 0.933 nan 8.270 nan 0.000 0.429 96 H N -0.316 118.773 119.070 0.031 0.000 2.448 96 H HA 0.107 4.663 4.556 -0.000 0.000 0.292 96 H C 1.852 177.191 175.328 0.018 0.000 1.035 96 H CA 0.497 56.557 56.048 0.020 0.000 1.349 96 H CB 0.196 29.970 29.762 0.020 0.000 1.425 96 H HN 0.069 nan 8.280 nan 0.000 0.539 97 R N 0.543 121.118 120.500 0.125 0.000 2.117 97 R HA -0.079 4.261 4.340 -0.000 0.000 0.243 97 R C 1.876 178.202 176.300 0.043 0.000 1.143 97 R CA 1.108 57.252 56.100 0.073 0.000 0.968 97 R CB -0.228 30.104 30.300 0.053 0.000 0.863 97 R HN 0.255 nan 8.270 nan 0.000 0.444 98 A N 0.935 123.770 122.820 0.025 0.000 2.250 98 A HA 0.090 4.410 4.320 -0.000 0.000 0.208 98 A C 0.388 177.965 177.584 -0.013 0.000 1.254 98 A CA 0.432 52.470 52.037 0.001 0.000 0.858 98 A CB -0.388 18.607 19.000 -0.009 0.000 0.820 98 A HN 0.185 nan 8.150 nan 0.000 0.484 99 I N 0.209 120.777 120.570 -0.003 0.000 2.512 99 I HA 0.202 4.372 4.170 -0.000 0.000 0.287 99 I C -0.139 175.984 176.117 0.010 0.000 1.069 99 I CA -0.681 60.611 61.300 -0.015 0.000 1.056 99 I CB 2.157 40.127 38.000 -0.051 0.000 1.229 99 I HN 0.097 nan 8.210 nan 0.000 0.429 100 S N 3.561 119.264 115.700 0.005 0.000 2.465 100 S HA 0.622 5.092 4.470 -0.000 0.000 0.280 100 S C 0.903 175.515 174.600 0.020 0.000 1.232 100 S CA 0.376 58.585 58.200 0.016 0.000 1.066 100 S CB 0.956 64.162 63.200 0.010 0.000 0.929 100 S HN 1.230 nan 8.310 nan 0.000 0.494 101 G N 1.813 110.637 108.800 0.041 0.000 2.672 101 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.197 101 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.197 101 G C -0.236 174.721 174.900 0.096 0.000 0.995 101 G CA -0.204 44.930 45.100 0.057 0.000 0.754 101 G HN 0.893 nan 8.290 nan 0.000 0.505 102 V N 2.474 122.448 119.914 0.101 0.000 2.465 102 V HA 0.724 4.844 4.120 -0.000 0.000 0.279 102 V C 0.761 176.923 176.094 0.112 0.000 1.045 102 V CA 0.474 62.856 62.300 0.137 0.000 0.938 102 V CB 1.253 33.172 31.823 0.159 0.000 0.986 102 V HN 0.719 nan 8.190 nan 0.000 0.467 103 T N 1.335 115.965 114.554 0.126 0.000 2.930 103 T HA 0.576 4.926 4.350 -0.000 0.000 0.290 103 T C 1.158 175.913 174.700 0.091 0.000 1.052 103 T CA 0.074 62.234 62.100 0.101 0.000 1.017 103 T CB 1.883 70.818 68.868 0.111 0.000 1.137 103 T HN 0.676 nan 8.240 nan 0.000 0.511 104 G N 0.595 109.434 108.800 0.064 0.000 2.404 104 G HA2 0.058 4.018 3.960 -0.000 0.000 0.215 104 G HA3 0.058 4.018 3.960 -0.000 0.000 0.215 104 G C 1.717 176.651 174.900 0.056 0.000 1.174 104 G CA 0.729 45.855 45.100 0.044 0.000 0.780 104 G HN 1.200 nan 8.290 nan 0.000 0.537 105 A N 0.680 123.542 122.820 0.070 0.000 2.125 105 A HA 0.360 4.680 4.320 -0.000 0.000 0.219 105 A C 2.595 180.279 177.584 0.167 0.000 1.156 105 A CA 2.037 54.118 52.037 0.072 0.000 0.671 105 A CB -0.369 18.679 19.000 0.080 0.000 0.794 105 A HN 0.693 nan 8.150 nan 0.000 0.459 106 A N -0.802 122.153 122.820 0.224 0.000 1.943 106 A HA 0.214 4.534 4.320 -0.000 0.000 0.213 106 A C 2.107 179.895 177.584 0.339 0.000 1.181 106 A CA 1.131 53.386 52.037 0.362 0.000 0.653 106 A CB -0.564 18.632 19.000 0.326 0.000 0.833 106 A HN 0.297 nan 8.150 nan 0.000 0.451 107 V N 1.001 121.016 119.914 0.168 0.000 2.261 107 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 107 V C 2.876 179.010 176.094 0.067 0.000 1.047 107 V CA 2.576 64.915 62.300 0.065 0.000 1.015 107 V CB -1.759 30.045 31.823 -0.032 0.000 0.642 107 V HN 0.718 nan 8.190 nan 0.000 0.446 108 T N -1.799 112.784 114.554 0.048 0.000 2.737 108 T HA -0.317 4.033 4.350 -0.000 0.000 0.269 108 T C 1.817 176.552 174.700 0.057 0.000 1.040 108 T CA 1.927 64.036 62.100 0.014 0.000 1.142 108 T CB -0.614 68.233 68.868 -0.035 0.000 0.861 108 T HN 0.488 nan 8.240 nan 0.000 0.456 109 H N 0.815 119.962 119.070 0.129 0.000 2.267 109 H HA 0.003 4.559 4.556 -0.000 0.000 0.297 109 H C 2.384 177.845 175.328 0.221 0.000 1.080 109 H CA 1.494 57.652 56.048 0.184 0.000 1.278 109 H CB -0.636 29.274 29.762 0.248 0.000 1.365 109 H HN 0.171 nan 8.280 nan 0.000 0.489 110 L N 1.414 122.857 121.223 0.367 0.000 2.131 110 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 110 L C 2.491 179.313 176.870 -0.080 0.000 1.092 110 L CA 2.017 56.824 54.840 -0.054 0.000 0.759 110 L CB -1.057 40.637 42.059 -0.608 0.000 0.903 110 L HN 0.302 nan 8.230 nan 0.000 0.435 111 S N -0.806 114.882 115.700 -0.020 0.000 2.368 111 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 111 S C 1.765 176.380 174.600 0.026 0.000 1.029 111 S CA 0.913 59.101 58.200 -0.021 0.000 0.988 111 S CB -0.502 62.688 63.200 -0.017 0.000 0.838 111 S HN 0.595 nan 8.310 nan 0.000 0.462 112 Q N 1.240 121.071 119.800 0.051 0.000 2.167 112 Q HA 0.104 4.444 4.340 -0.000 0.000 0.202 112 Q C 2.531 178.558 176.000 0.046 0.000 0.970 112 Q CA 1.189 57.026 55.803 0.056 0.000 0.855 112 Q CB -0.535 28.234 28.738 0.050 0.000 0.911 112 Q HN 0.782 nan 8.270 nan 0.000 0.438 113 A N 1.024 123.875 122.820 0.052 0.000 1.933 113 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 113 A C 2.008 179.576 177.584 -0.027 0.000 1.175 113 A CA 0.990 53.038 52.037 0.019 0.000 0.628 113 A CB -0.529 18.485 19.000 0.024 0.000 0.814 113 A HN 0.284 nan 8.150 nan 0.000 0.444 114 I N -0.269 120.289 120.570 -0.020 0.000 2.090 114 I HA -0.255 3.915 4.170 -0.000 0.000 0.236 114 I C 2.737 178.838 176.117 -0.028 0.000 1.064 114 I CA 1.529 62.839 61.300 0.017 0.000 1.324 114 I CB -0.735 37.309 38.000 0.072 0.000 1.044 114 I HN 0.239 nan 8.210 nan 0.000 0.399 115 S N 0.563 116.268 115.700 0.007 0.000 2.378 115 S HA -0.313 4.157 4.470 -0.000 0.000 0.229 115 S C 2.164 176.605 174.600 -0.265 0.000 1.052 115 S CA 2.169 60.295 58.200 -0.122 0.000 1.084 115 S CB -0.663 62.596 63.200 0.097 0.000 0.950 115 S HN 0.582 nan 8.310 nan 0.000 0.440 116 S N 1.028 116.650 115.700 -0.130 0.000 2.365 116 S HA -0.148 4.321 4.470 -0.000 0.000 0.221 116 S C 1.947 176.452 174.600 -0.158 0.000 1.037 116 S CA 1.875 60.000 58.200 -0.124 0.000 1.060 116 S CB -0.706 62.459 63.200 -0.058 0.000 0.974 116 S HN 0.309 nan 8.310 nan 0.000 0.427 117 V N 1.391 121.227 119.914 -0.130 0.000 2.469 117 V HA -0.112 4.008 4.120 -0.000 0.000 0.251 117 V C 2.538 178.506 176.094 -0.209 0.000 1.064 117 V CA 1.710 63.932 62.300 -0.130 0.000 1.066 117 V CB -0.916 30.853 31.823 -0.091 0.000 0.667 117 V HN 0.476 nan 8.190 nan 0.000 0.461 118 V N 0.134 119.864 119.914 -0.306 0.000 2.343 118 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 118 V C 2.619 178.458 176.094 -0.424 0.000 1.051 118 V CA 2.243 64.264 62.300 -0.465 0.000 1.036 118 V CB -0.545 30.765 31.823 -0.854 0.000 0.654 118 V HN 0.569 nan 8.190 nan 0.000 0.451 119 A N -1.669 120.915 122.820 -0.395 0.000 1.968 119 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 119 A C 2.054 179.529 177.584 -0.183 0.000 1.169 119 A CA 1.574 53.442 52.037 -0.282 0.000 0.638 119 A CB -0.375 18.480 19.000 -0.243 0.000 0.812 119 A HN 0.648 nan 8.150 nan 0.000 0.446 120 Q N -0.530 119.174 119.800 -0.160 0.000 2.084 120 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 120 Q C 2.089 178.022 176.000 -0.113 0.000 0.978 120 Q CA 1.720 57.456 55.803 -0.112 0.000 0.844 120 Q CB -0.246 28.438 28.738 -0.089 0.000 0.898 120 Q HN 0.504 nan 8.270 nan 0.000 0.426 121 V N 0.265 120.093 119.914 -0.145 0.000 2.379 121 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 121 V C 0.779 176.792 176.094 -0.136 0.000 1.044 121 V CA 0.915 63.131 62.300 -0.140 0.000 1.036 121 V CB -0.041 31.673 31.823 -0.182 0.000 0.664 121 V HN 0.235 nan 8.190 nan 0.000 0.453 122 L N 1.052 122.177 121.223 -0.164 0.000 2.408 122 L HA 0.485 4.825 4.340 -0.000 0.000 0.257 122 L C -1.841 174.963 176.870 -0.110 0.000 1.053 122 L CA -2.000 52.764 54.840 -0.126 0.000 0.922 122 L CB 1.195 43.173 42.059 -0.135 0.000 1.261 122 L HN -0.023 nan 8.230 nan 0.000 0.458 123 P HA -0.179 nan 4.420 nan 0.000 0.218 123 P C 1.223 178.493 177.300 -0.050 0.000 1.150 123 P CA 1.596 64.656 63.100 -0.067 0.000 0.841 123 P CB 0.346 32.017 31.700 -0.049 0.000 0.784 124 S N -0.361 115.323 115.700 -0.027 0.000 2.383 124 S HA 0.017 4.487 4.470 -0.000 0.000 0.227 124 S C 1.208 175.829 174.600 0.034 0.000 1.026 124 S CA 0.547 58.752 58.200 0.008 0.000 0.981 124 S CB -1.139 62.080 63.200 0.030 0.000 0.818 124 S HN 0.279 nan 8.310 nan 0.000 0.472 125 A N 3.446 126.278 122.820 0.020 0.000 2.407 125 A HA -0.200 4.120 4.320 -0.000 0.000 0.303 125 A C 0.492 178.164 177.584 0.147 0.000 0.910 125 A CA 0.516 52.587 52.037 0.057 0.000 1.219 125 A CB -0.908 17.947 19.000 -0.243 0.000 0.726 125 A HN 0.570 nan 8.150 nan 0.000 0.375 126 H N 4.767 123.986 119.070 0.247 0.000 3.681 126 H HA 0.061 4.617 4.556 -0.000 0.000 0.242 126 H C 1.381 176.870 175.328 0.268 0.000 1.428 126 H CA 0.565 56.736 56.048 0.204 0.000 1.560 126 H CB -0.291 29.575 29.762 0.172 0.000 1.762 126 H HN 0.785 nan 8.280 nan 0.000 0.592 127 I N -0.259 120.336 120.570 0.042 0.000 2.761 127 I HA -0.199 3.970 4.170 -0.000 0.000 0.266 127 I C 1.193 177.320 176.117 0.018 0.000 1.239 127 I CA 1.172 62.504 61.300 0.053 0.000 1.451 127 I CB 0.024 37.984 38.000 -0.067 0.000 1.096 127 I HN 0.201 nan 8.210 nan 0.000 0.465 128 D N 1.628 121.961 120.400 -0.112 0.000 2.137 128 D HA 0.038 4.678 4.640 -0.000 0.000 0.202 128 D C 2.357 178.611 176.300 -0.078 0.000 0.970 128 D CA 1.573 55.458 54.000 -0.191 0.000 0.837 128 D CB 0.214 40.912 40.800 -0.171 0.000 0.981 128 D HN 0.483 nan 8.370 nan 0.000 0.475 129 A N -0.226 122.862 122.820 0.446 0.000 1.897 129 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 129 A C 2.128 179.804 177.584 0.154 0.000 1.181 129 A CA 0.883 53.070 52.037 0.250 0.000 0.620 129 A CB -1.194 17.812 19.000 0.010 0.000 0.821 129 A HN 0.269 nan 8.150 nan 0.000 0.443 130 W N 0.589 121.959 121.300 0.116 0.000 2.318 130 W HA -0.179 4.481 4.660 -0.000 0.000 0.313 130 W C 2.384 178.928 176.519 0.042 0.000 1.221 130 W CA 1.649 59.032 57.345 0.064 0.000 1.266 130 W CB -0.102 29.388 29.460 0.050 0.000 1.150 130 W HN 0.305 nan 8.180 nan 0.000 0.496 131 E N -1.053 119.282 120.200 0.226 0.000 2.106 131 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 131 E C 1.901 178.601 176.600 0.166 0.000 0.984 131 E CA 1.306 57.781 56.400 0.125 0.000 0.806 131 E CB -1.086 28.619 29.700 0.010 0.000 0.750 131 E HN 0.518 nan 8.360 nan 0.000 0.458 132 Y N 0.090 120.442 120.300 0.086 0.000 2.128 132 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 132 Y C 2.741 178.657 175.900 0.027 0.000 1.154 132 Y CA 0.867 58.993 58.100 0.043 0.000 1.149 132 Y CB -0.067 38.406 38.460 0.023 0.000 0.976 132 Y HN 0.121 nan 8.280 nan 0.000 0.505 133 c N -0.706 117.995 118.600 0.169 0.000 2.518 133 c HA -0.146 4.424 4.570 -0.000 0.000 0.279 133 c C 2.640 176.788 174.090 0.095 0.000 1.279 133 c CA 0.401 56.772 56.329 0.070 0.000 1.703 133 c CB -0.847 41.614 42.510 -0.083 0.000 2.072 133 c HN 0.526 nan 8.230 nan 0.000 0.487 134 M N 1.474 121.122 119.600 0.081 0.000 2.267 134 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 134 M C 2.311 178.654 176.300 0.071 0.000 1.063 134 M CA 1.703 57.047 55.300 0.073 0.000 1.090 134 M CB -1.586 31.094 32.600 0.132 0.000 1.392 134 M HN 0.475 nan 8.290 nan 0.000 0.422 135 A N -0.983 121.905 122.820 0.113 0.000 1.930 135 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 135 A C 2.114 179.762 177.584 0.106 0.000 1.175 135 A CA 1.171 53.270 52.037 0.103 0.000 0.627 135 A CB -0.915 18.171 19.000 0.143 0.000 0.815 135 A HN 0.480 nan 8.150 nan 0.000 0.443 136 Y N 0.467 120.766 120.300 -0.001 0.000 2.163 136 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 136 Y C 1.973 177.851 175.900 -0.036 0.000 1.136 136 Y CA 1.464 59.550 58.100 -0.024 0.000 1.147 136 Y CB -0.345 38.092 38.460 -0.038 0.000 0.987 136 Y HN 0.242 nan 8.280 nan 0.000 0.509 137 I N 0.254 120.771 120.570 -0.088 0.000 2.264 137 I HA -0.364 3.806 4.170 -0.000 0.000 0.248 137 I C 2.584 178.586 176.117 -0.191 0.000 1.111 137 I CA 1.291 62.474 61.300 -0.194 0.000 1.382 137 I CB -0.716 37.224 38.000 -0.100 0.000 1.060 137 I HN 0.359 nan 8.210 nan 0.000 0.418 138 A N 0.622 123.375 122.820 -0.112 0.000 1.972 138 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 138 A C 2.503 180.018 177.584 -0.115 0.000 1.169 138 A CA 1.825 53.807 52.037 -0.092 0.000 0.635 138 A CB -0.608 18.369 19.000 -0.038 0.000 0.810 138 A HN 0.455 nan 8.150 nan 0.000 0.446 139 A N -0.434 122.296 122.820 -0.151 0.000 1.840 139 A HA 0.206 4.526 4.320 -0.000 0.000 0.214 139 A C 2.476 179.952 177.584 -0.180 0.000 1.198 139 A CA 1.717 53.665 52.037 -0.148 0.000 0.608 139 A CB -1.537 17.373 19.000 -0.150 0.000 0.839 139 A HN 0.778 nan 8.150 nan 0.000 0.443 140 G N -0.094 108.534 108.800 -0.288 0.000 2.475 140 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 140 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 140 G C 1.485 176.301 174.900 -0.141 0.000 1.125 140 G CA 1.319 46.283 45.100 -0.226 0.000 0.755 140 G HN 0.486 nan 8.290 nan 0.000 0.565 141 I N 0.528 121.005 120.570 -0.155 0.000 2.400 141 I HA 0.065 4.235 4.170 -0.000 0.000 0.248 141 I C 2.587 178.632 176.117 -0.120 0.000 1.109 141 I CA 0.905 62.115 61.300 -0.150 0.000 1.425 141 I CB -0.034 37.829 38.000 -0.228 0.000 1.094 141 I HN 0.218 nan 8.210 nan 0.000 0.425 142 G N 0.857 109.597 108.800 -0.101 0.000 3.448 142 G HA2 0.380 4.340 3.960 -0.000 0.000 0.261 142 G HA3 0.380 4.340 3.960 -0.000 0.000 0.261 142 G C 0.560 175.442 174.900 -0.030 0.000 1.173 142 G CA -0.094 44.974 45.100 -0.054 0.000 0.835 142 G HN 0.309 nan 8.290 nan 0.000 0.534 143 A N 0.280 123.078 122.820 -0.037 0.000 2.513 143 A HA 0.478 4.798 4.320 -0.000 0.000 0.274 143 A C 1.747 179.329 177.584 -0.003 0.000 1.115 143 A CA 0.799 52.821 52.037 -0.024 0.000 0.792 143 A CB -0.630 18.352 19.000 -0.029 0.000 1.053 143 A HN 1.612 nan 8.150 nan 0.000 0.515 144 G N 1.662 110.463 108.800 0.002 0.000 2.179 144 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 144 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 144 G C 0.273 175.184 174.900 0.019 0.000 0.977 144 G CA 0.497 45.603 45.100 0.011 0.000 0.641 144 G HN 0.693 nan 8.290 nan 0.000 0.533 145 L N 0.000 121.236 121.223 0.022 0.000 2.949 145 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 145 L CA 0.000 54.861 54.840 0.035 0.000 0.813 145 L CB 0.000 42.086 42.059 0.045 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502