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 3lyd_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXPSIRYPS TEFPALTGFT VPIPETWQPD PTXGTQFAAR PHTPPQGFTP DATA SEQUENCE NIIGTVRRAA TGALHNQRTE LDQRATQLPD YAERGRTETT VDGFPAYHIE DATA SEQUENCE YAYRHHGTIT IAQXITLVEV SHPHAVDIIQ LTATCAGDQT ADYWDTFRLX DATA SEQUENCE HADLTVQPHG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.509 175.510 -0.002 0.000 1.280 -1 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 -1 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 3 S N 0.640 116.335 115.700 -0.009 0.000 2.519 3 S HA 0.530 5.001 4.470 0.001 0.000 0.309 3 S C 0.005 174.592 174.600 -0.022 0.000 1.100 3 S CA -0.663 57.527 58.200 -0.018 0.000 1.059 3 S CB 0.516 63.707 63.200 -0.015 0.000 1.008 3 S HN 0.297 nan 8.310 nan 0.000 0.478 4 I N 3.604 124.148 120.570 -0.045 0.000 2.337 4 I HA 0.329 4.499 4.170 0.001 0.000 0.291 4 I C 0.619 176.692 176.117 -0.074 0.000 1.046 4 I CA -0.110 61.147 61.300 -0.071 0.000 1.324 4 I CB 0.312 38.226 38.000 -0.144 0.000 1.409 4 I HN 0.528 nan 8.210 nan 0.000 0.494 5 R N 6.341 126.822 120.500 -0.032 0.000 2.294 5 R HA 0.298 4.639 4.340 0.001 0.000 0.319 5 R C -1.541 174.780 176.300 0.035 0.000 0.984 5 R CA -0.583 55.515 56.100 -0.003 0.000 0.861 5 R CB 1.194 31.493 30.300 -0.002 0.000 1.104 5 R HN 0.494 nan 8.270 nan 0.000 0.451 6 Y N 6.549 126.808 120.300 -0.068 0.000 2.331 6 Y HA 0.480 5.031 4.550 0.001 0.000 0.338 6 Y C -2.017 173.879 175.900 -0.006 0.000 0.992 6 Y CA -2.204 55.877 58.100 -0.031 0.000 1.121 6 Y CB 1.093 39.521 38.460 -0.053 0.000 1.184 6 Y HN 0.582 nan 8.280 nan 0.000 0.469 7 P HA 0.469 nan 4.420 nan 0.000 0.278 7 P C -1.415 175.792 177.300 -0.155 0.000 1.258 7 P CA -0.442 62.267 63.100 -0.652 0.000 0.811 7 P CB 1.805 33.117 31.700 -0.647 0.000 1.063 8 S N -1.553 114.149 115.700 0.004 0.000 2.656 8 S HA 0.300 4.771 4.470 0.001 0.000 0.273 8 S C 0.980 175.630 174.600 0.083 0.000 1.168 8 S CA -0.402 57.840 58.200 0.070 0.000 0.817 8 S CB 0.688 63.984 63.200 0.160 0.000 1.146 8 S HN 0.343 nan 8.310 nan 0.000 0.475 9 T N 1.523 116.122 114.554 0.075 0.000 2.720 9 T HA -0.095 4.256 4.350 0.001 0.000 0.268 9 T C 1.276 176.013 174.700 0.062 0.000 1.037 9 T CA 2.349 64.485 62.100 0.060 0.000 1.144 9 T CB -0.578 68.325 68.868 0.058 0.000 0.864 9 T HN 0.750 nan 8.240 nan 0.000 0.444 10 E N -0.062 120.199 120.200 0.103 0.000 2.216 10 E HA 0.098 4.449 4.350 0.001 0.000 0.192 10 E C -0.031 176.409 176.600 -0.268 0.000 0.988 10 E CA 0.600 56.995 56.400 -0.007 0.000 0.834 10 E CB 0.061 29.811 29.700 0.084 0.000 0.772 10 E HN 0.505 nan 8.360 nan 0.000 0.479 11 F N 0.968 120.961 119.950 0.071 0.000 2.660 11 F HA 0.311 4.838 4.527 0.001 0.000 0.352 11 F C -2.332 173.524 175.800 0.094 0.000 1.257 11 F CA -2.593 55.471 58.000 0.107 0.000 1.200 11 F CB 1.310 40.419 39.000 0.180 0.000 1.473 11 F HN -0.181 nan 8.300 nan 0.000 0.561 12 P HA 0.229 nan 4.420 nan 0.000 0.276 12 P C -0.055 177.221 177.300 -0.039 0.000 1.252 12 P CA -0.242 62.809 63.100 -0.083 0.000 0.802 12 P CB 0.991 32.509 31.700 -0.304 0.000 1.035 13 A N 1.894 124.659 122.820 -0.092 0.000 2.492 13 A HA 0.179 4.499 4.320 0.001 0.000 0.236 13 A C 0.491 178.132 177.584 0.095 0.000 1.078 13 A CA -0.165 51.845 52.037 -0.046 0.000 0.773 13 A CB -0.746 18.218 19.000 -0.060 0.000 1.023 13 A HN 0.510 nan 8.150 nan 0.000 0.504 14 L N 1.072 122.396 121.223 0.168 0.000 2.397 14 L HA 0.181 4.522 4.340 0.001 0.000 0.271 14 L C 0.850 177.841 176.870 0.201 0.000 1.148 14 L CA -0.368 54.593 54.840 0.200 0.000 0.825 14 L CB 0.354 42.535 42.059 0.203 0.000 1.117 14 L HN 0.733 nan 8.230 nan 0.000 0.456 15 T N 1.953 116.618 114.554 0.185 0.000 2.934 15 T HA 0.149 4.500 4.350 0.001 0.000 0.306 15 T C 0.598 175.380 174.700 0.138 0.000 1.042 15 T CA -0.100 62.054 62.100 0.089 0.000 1.145 15 T CB 0.785 69.628 68.868 -0.042 0.000 0.982 15 T HN 0.779 nan 8.240 nan 0.000 0.544 16 G N 1.494 110.352 108.800 0.096 0.000 2.562 16 G HA2 0.636 4.597 3.960 0.001 0.000 0.275 16 G HA3 0.636 4.597 3.960 0.001 0.000 0.275 16 G C -0.807 174.163 174.900 0.115 0.000 1.196 16 G CA -0.810 44.347 45.100 0.094 0.000 0.908 16 G HN 0.721 nan 8.290 nan 0.000 0.524 17 F N -2.069 117.855 119.950 -0.043 0.000 2.668 17 F HA 0.765 5.294 4.527 0.003 0.000 0.309 17 F C -0.675 175.044 175.800 -0.135 0.000 1.117 17 F CA -1.207 56.736 58.000 -0.095 0.000 0.951 17 F CB 1.501 40.434 39.000 -0.112 0.000 1.323 17 F HN 0.491 nan 8.300 nan 0.000 0.451 18 T N 1.981 116.502 114.554 -0.055 0.000 2.886 18 T HA 0.692 5.043 4.350 0.001 0.000 0.292 18 T C -1.434 173.148 174.700 -0.196 0.000 1.012 18 T CA -0.706 61.280 62.100 -0.190 0.000 0.982 18 T CB 1.972 70.766 68.868 -0.123 0.000 1.018 18 T HN 0.632 nan 8.240 nan 0.000 0.451 19 V N 4.979 124.659 119.914 -0.390 0.000 2.577 19 V HA 0.519 4.640 4.120 0.001 0.000 0.303 19 V C -2.145 173.789 176.094 -0.266 0.000 1.042 19 V CA -1.732 60.318 62.300 -0.418 0.000 0.872 19 V CB 1.782 33.092 31.823 -0.855 0.000 0.998 19 V HN 0.759 nan 8.190 nan 0.000 0.423 20 P HA 0.587 nan 4.420 nan 0.000 0.282 20 P C -0.897 176.375 177.300 -0.048 0.000 1.249 20 P CA -0.279 62.776 63.100 -0.074 0.000 0.806 20 P CB 1.657 33.322 31.700 -0.058 0.000 0.984 21 I N -1.145 119.429 120.570 0.008 0.000 2.828 21 I HA 0.637 4.808 4.170 0.001 0.000 0.302 21 I C -2.739 173.391 176.117 0.021 0.000 1.101 21 I CA -3.103 58.198 61.300 0.002 0.000 1.031 21 I CB 1.659 39.746 38.000 0.146 0.000 1.231 21 I HN 0.066 nan 8.210 nan 0.000 0.427 22 P HA 0.118 nan 4.420 nan 0.000 0.270 22 P C 0.236 177.660 177.300 0.206 0.000 1.223 22 P CA -0.291 62.852 63.100 0.073 0.000 0.785 22 P CB 0.526 32.269 31.700 0.071 0.000 0.923 23 E N -0.373 119.939 120.200 0.186 0.000 2.338 23 E HA -0.146 4.205 4.350 0.001 0.000 0.197 23 E C 0.725 177.528 176.600 0.338 0.000 1.007 23 E CA 1.267 57.798 56.400 0.217 0.000 0.849 23 E CB -0.714 29.069 29.700 0.139 0.000 0.774 23 E HN 0.509 nan 8.360 nan 0.000 0.506 24 T N -2.712 112.075 114.554 0.389 0.000 3.148 24 T HA 0.030 4.380 4.350 0.001 0.000 0.253 24 T C -0.120 174.914 174.700 0.558 0.000 1.134 24 T CA -0.307 62.098 62.100 0.507 0.000 1.051 24 T CB -0.254 68.841 68.868 0.378 0.000 0.959 24 T HN 0.164 nan 8.240 nan 0.000 0.525 25 W N 2.266 123.639 121.300 0.122 0.000 2.655 25 W HA 0.604 5.264 4.660 -0.000 0.000 0.358 25 W C -0.234 176.112 176.519 -0.288 0.000 1.100 25 W CA -1.076 56.209 57.345 -0.099 0.000 1.195 25 W CB 1.192 30.674 29.460 0.037 0.000 1.403 25 W HN 0.204 nan 8.180 nan 0.000 0.589 26 Q N 0.875 120.582 119.800 -0.155 0.000 2.379 26 Q HA 0.585 4.926 4.340 0.001 0.000 0.278 26 Q C -2.860 173.133 176.000 -0.012 0.000 1.068 26 Q CA -2.374 53.351 55.803 -0.130 0.000 0.816 26 Q CB 2.455 31.006 28.738 -0.311 0.000 1.387 26 Q HN 0.008 nan 8.270 nan 0.000 0.413 27 P HA 0.049 nan 4.420 nan 0.000 0.269 27 P C -1.001 176.272 177.300 -0.046 0.000 1.209 27 P CA 0.147 63.258 63.100 0.017 0.000 0.776 27 P CB 0.449 32.191 31.700 0.071 0.000 0.876 28 D N 2.617 122.961 120.400 -0.094 0.000 2.408 28 D HA 0.177 4.817 4.640 0.001 0.000 0.261 28 D C -1.629 174.627 176.300 -0.074 0.000 1.190 28 D CA -2.165 51.781 54.000 -0.090 0.000 0.910 28 D CB 0.678 41.406 40.800 -0.120 0.000 1.097 28 D HN 0.148 nan 8.370 nan 0.000 0.522 29 P HA -0.023 nan 4.420 nan 0.000 0.237 29 P C 0.657 177.943 177.300 -0.023 0.000 1.178 29 P CA 0.379 63.466 63.100 -0.022 0.000 0.766 29 P CB 0.070 31.766 31.700 -0.005 0.000 0.876 33 T N -2.665 111.900 114.554 0.018 0.000 2.940 33 T HA 0.517 4.868 4.350 0.001 0.000 0.288 33 T C 0.973 175.728 174.700 0.092 0.000 1.045 33 T CA -0.475 61.659 62.100 0.056 0.000 1.018 33 T CB 2.187 71.084 68.868 0.049 0.000 1.151 33 T HN -0.068 nan 8.240 nan 0.000 0.529 34 Q N -0.570 119.330 119.800 0.167 0.000 2.226 34 Q HA 0.172 4.513 4.340 0.001 0.000 0.204 34 Q C -0.310 175.849 176.000 0.265 0.000 0.975 34 Q CA 1.050 56.976 55.803 0.205 0.000 0.866 34 Q CB -0.052 28.854 28.738 0.281 0.000 0.915 34 Q HN 0.617 nan 8.270 nan 0.000 0.440 35 F N -0.712 119.342 119.950 0.173 0.000 2.581 35 F HA 0.643 5.170 4.527 -0.000 0.000 0.311 35 F C -1.742 174.123 175.800 0.108 0.000 1.113 35 F CA -1.176 56.903 58.000 0.131 0.000 0.935 35 F CB 1.433 40.588 39.000 0.258 0.000 1.232 35 F HN -0.219 nan 8.300 nan 0.000 0.445 36 A N 3.652 125.964 122.820 -0.846 0.000 2.589 36 A HA 0.979 5.300 4.320 0.001 0.000 0.296 36 A C -1.933 175.196 177.584 -0.759 0.000 1.062 36 A CA -0.137 51.416 52.037 -0.808 0.000 0.686 36 A CB 1.257 20.067 19.000 -0.316 0.000 1.282 36 A HN 1.910 nan 8.150 nan 0.000 0.404 37 A N 1.233 123.752 122.820 -0.502 0.000 2.587 37 A HA 0.987 5.308 4.320 0.001 0.000 0.293 37 A C -0.571 177.079 177.584 0.111 0.000 1.087 37 A CA -0.431 51.561 52.037 -0.075 0.000 0.692 37 A CB 1.431 20.541 19.000 0.183 0.000 1.291 37 A HN 1.743 nan 8.150 nan 0.000 0.407 38 R N -0.066 120.411 120.500 -0.038 0.000 2.739 38 R HA 0.731 5.072 4.340 0.001 0.000 0.271 38 R C -3.293 172.422 176.300 -0.976 0.000 1.010 38 R CA -1.924 53.855 56.100 -0.535 0.000 0.897 38 R CB 1.366 31.436 30.300 -0.384 0.000 1.236 38 R HN 0.361 nan 8.270 nan 0.000 0.466 39 P HA 0.063 nan 4.420 nan 0.000 0.272 39 P C 0.073 177.057 177.300 -0.527 0.000 1.223 39 P CA -0.290 62.108 63.100 -1.170 0.000 0.784 39 P CB 0.371 31.602 31.700 -0.781 0.000 0.923 40 H N 0.142 119.066 119.070 -0.243 0.000 2.319 40 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 40 H C 0.160 175.424 175.328 -0.107 0.000 1.092 40 H CA 1.546 57.526 56.048 -0.115 0.000 1.302 40 H CB -0.165 29.576 29.762 -0.034 0.000 1.373 40 H HN 0.331 nan 8.280 nan 0.000 0.497 41 T N 4.056 118.629 114.554 0.031 0.000 2.991 41 T HA 0.243 4.593 4.350 0.001 0.000 0.347 41 T C -2.381 172.315 174.700 -0.007 0.000 1.122 41 T CA -1.211 60.896 62.100 0.010 0.000 1.062 41 T CB 2.559 71.451 68.868 0.039 0.000 1.043 41 T HN 0.169 nan 8.240 nan 0.000 0.491 42 P HA 0.464 nan 4.420 nan 0.000 0.278 42 P C -2.519 174.792 177.300 0.018 0.000 1.258 42 P CA -1.641 61.425 63.100 -0.057 0.000 0.811 42 P CB 0.036 31.636 31.700 -0.167 0.000 1.063 43 P HA 0.045 nan 4.420 nan 0.000 0.271 43 P C -0.136 177.184 177.300 0.032 0.000 1.244 43 P CA -0.032 63.118 63.100 0.084 0.000 0.793 43 P CB 0.352 32.137 31.700 0.143 0.000 0.984 44 Q N -0.481 119.342 119.800 0.039 0.000 2.443 44 Q HA 0.362 4.703 4.340 0.001 0.000 0.232 44 Q C 0.866 176.894 176.000 0.047 0.000 1.026 44 Q CA -0.071 55.749 55.803 0.027 0.000 0.924 44 Q CB -0.024 28.730 28.738 0.027 0.000 1.256 44 Q HN 0.785 nan 8.270 nan 0.000 0.519 45 G N 0.758 109.583 108.800 0.041 0.000 2.498 45 G HA2 -0.338 3.623 3.960 0.001 0.000 0.229 45 G HA3 -0.338 3.623 3.960 0.001 0.000 0.229 45 G C -0.250 174.733 174.900 0.139 0.000 1.156 45 G CA 0.342 45.488 45.100 0.077 0.000 0.680 45 G HN 0.768 nan 8.290 nan 0.000 0.512 46 F N 1.562 121.481 119.950 -0.050 0.000 2.596 46 F HA 0.621 5.149 4.527 0.002 0.000 0.311 46 F C -0.586 175.154 175.800 -0.100 0.000 1.116 46 F CA -0.225 57.731 58.000 -0.073 0.000 0.957 46 F CB 1.973 40.927 39.000 -0.076 0.000 1.250 46 F HN 0.038 nan 8.300 nan 0.000 0.444 47 T N 7.301 121.373 114.554 -0.803 0.000 2.738 47 T HA 0.356 4.707 4.350 0.001 0.000 0.298 47 T C -2.653 171.717 174.700 -0.551 0.000 0.962 47 T CA -1.235 60.538 62.100 -0.547 0.000 0.972 47 T CB 0.967 69.560 68.868 -0.458 0.000 0.928 47 T HN 0.228 nan 8.240 nan 0.000 0.474 48 P HA 0.188 nan 4.420 nan 0.000 0.267 48 P C -0.490 176.786 177.300 -0.041 0.000 1.200 48 P CA -0.220 62.864 63.100 -0.026 0.000 0.772 48 P CB 0.423 31.927 31.700 -0.327 0.000 0.855 49 N N 1.125 119.952 118.700 0.211 0.000 2.823 49 N HA 0.604 5.345 4.740 0.001 0.000 0.251 49 N C -1.897 173.711 175.510 0.163 0.000 1.392 49 N CA -0.927 52.221 53.050 0.163 0.000 0.864 49 N CB 1.114 39.573 38.487 -0.047 0.000 1.481 49 N HN 0.278 nan 8.380 nan 0.000 0.508 50 I N 0.561 121.214 120.570 0.138 0.000 2.608 50 I HA 0.643 4.814 4.170 0.001 0.000 0.295 50 I C -1.297 174.745 176.117 -0.126 0.000 1.049 50 I CA -1.168 60.114 61.300 -0.029 0.000 1.063 50 I CB 1.269 39.258 38.000 -0.018 0.000 1.248 50 I HN 0.786 nan 8.210 nan 0.000 0.424 51 I N 3.715 124.255 120.570 -0.049 0.000 2.828 51 I HA 0.923 5.094 4.170 0.001 0.000 0.302 51 I C -0.661 175.557 176.117 0.167 0.000 1.101 51 I CA -0.683 60.597 61.300 -0.033 0.000 1.031 51 I CB 2.178 40.164 38.000 -0.024 0.000 1.231 51 I HN 0.568 nan 8.210 nan 0.000 0.427 52 G N 1.924 110.922 108.800 0.330 0.000 2.617 52 G HA2 0.694 4.655 3.960 0.001 0.000 0.306 52 G HA3 0.694 4.655 3.960 0.001 0.000 0.306 52 G C -1.008 174.032 174.900 0.233 0.000 1.360 52 G CA -0.618 44.651 45.100 0.281 0.000 0.983 52 G HN 0.916 nan 8.290 nan 0.000 0.496 53 T N -1.399 113.137 114.554 -0.030 0.000 2.971 53 T HA 0.651 5.002 4.350 0.001 0.000 0.304 53 T C -1.206 173.465 174.700 -0.048 0.000 1.038 53 T CA -0.854 61.279 62.100 0.055 0.000 1.007 53 T CB 1.783 70.677 68.868 0.043 0.000 1.055 53 T HN 1.063 nan 8.240 nan 0.000 0.451 54 V N 4.110 124.082 119.914 0.097 0.000 2.495 54 V HA 0.892 5.013 4.120 0.001 0.000 0.298 54 V C -0.577 175.570 176.094 0.089 0.000 1.031 54 V CA -0.794 61.546 62.300 0.068 0.000 0.871 54 V CB 1.410 33.342 31.823 0.182 0.000 0.988 54 V HN 1.216 nan 8.190 nan 0.000 0.432 55 R N 4.435 124.968 120.500 0.055 0.000 2.771 55 R HA 0.742 5.083 4.340 0.001 0.000 0.274 55 R C -1.016 175.322 176.300 0.063 0.000 0.987 55 R CA -1.118 55.016 56.100 0.057 0.000 0.908 55 R CB 1.637 31.957 30.300 0.034 0.000 1.213 55 R HN 0.615 nan 8.270 nan 0.000 0.468 56 R N 1.477 122.014 120.500 0.061 0.000 2.390 56 R HA 0.641 4.982 4.340 0.001 0.000 0.291 56 R C -1.345 174.984 176.300 0.049 0.000 1.070 56 R CA 0.347 56.489 56.100 0.069 0.000 1.014 56 R CB 1.143 31.477 30.300 0.056 0.000 1.007 56 R HN 0.867 nan 8.270 nan 0.000 0.466 57 A N 2.551 125.405 122.820 0.057 0.000 2.593 57 A HA 0.795 5.115 4.320 0.001 0.000 0.290 57 A C -1.233 176.381 177.584 0.049 0.000 1.126 57 A CA -0.464 51.598 52.037 0.042 0.000 0.695 57 A CB 1.065 20.084 19.000 0.031 0.000 1.290 57 A HN 0.905 nan 8.150 nan 0.000 0.414 58 A N 0.046 122.889 122.820 0.039 0.000 2.332 58 A HA 0.592 4.913 4.320 0.001 0.000 0.258 58 A C 0.632 178.240 177.584 0.041 0.000 1.087 58 A CA 0.276 52.338 52.037 0.041 0.000 0.802 58 A CB -0.543 18.477 19.000 0.033 0.000 1.042 58 A HN 1.200 nan 8.150 nan 0.000 0.489 59 T N 0.952 115.531 114.554 0.042 0.000 2.867 59 T HA 0.348 4.699 4.350 0.001 0.000 0.290 59 T C 1.428 176.148 174.700 0.032 0.000 1.025 59 T CA 1.764 63.885 62.100 0.035 0.000 1.146 59 T CB 0.024 68.911 68.868 0.032 0.000 1.024 59 T HN 2.125 nan 8.240 nan 0.000 0.519 60 G N 1.697 110.517 108.800 0.033 0.000 2.157 60 G HA2 -0.174 3.787 3.960 0.001 0.000 0.248 60 G HA3 -0.174 3.787 3.960 0.001 0.000 0.248 60 G C 1.045 175.984 174.900 0.065 0.000 0.979 60 G CA 0.235 45.364 45.100 0.047 0.000 0.650 60 G HN 1.089 nan 8.290 nan 0.000 0.529 61 A N -0.406 122.440 122.820 0.042 0.000 1.972 61 A HA 0.285 4.606 4.320 0.001 0.000 0.219 61 A C 2.345 179.936 177.584 0.012 0.000 1.169 61 A CA 2.179 54.231 52.037 0.026 0.000 0.635 61 A CB -0.215 18.798 19.000 0.021 0.000 0.810 61 A HN 1.300 nan 8.150 nan 0.000 0.446 62 L N -0.678 120.559 121.223 0.023 0.000 2.017 62 L HA -0.167 4.174 4.340 0.001 0.000 0.208 62 L C 2.342 179.188 176.870 -0.040 0.000 1.073 62 L CA 2.878 57.718 54.840 0.000 0.000 0.745 62 L CB -0.911 41.165 42.059 0.029 0.000 0.894 62 L HN 0.636 nan 8.230 nan 0.000 0.432 63 H N -0.726 118.295 119.070 -0.081 0.000 2.319 63 H HA -0.204 4.352 4.556 0.001 0.000 0.299 63 H C 2.156 177.420 175.328 -0.106 0.000 1.092 63 H CA 2.212 58.198 56.048 -0.103 0.000 1.302 63 H CB -0.203 29.521 29.762 -0.064 0.000 1.373 63 H HN 0.519 nan 8.280 nan 0.000 0.497 64 N N -0.133 118.505 118.700 -0.104 0.000 2.166 64 N HA -0.190 4.550 4.740 0.001 0.000 0.186 64 N C 2.071 177.478 175.510 -0.171 0.000 1.019 64 N CA 1.532 54.493 53.050 -0.148 0.000 0.856 64 N CB -0.219 38.249 38.487 -0.033 0.000 0.993 64 N HN 0.578 nan 8.380 nan 0.000 0.426 65 Q N -0.164 119.555 119.800 -0.134 0.000 2.119 65 Q HA -0.060 4.281 4.340 0.001 0.000 0.201 65 Q C 1.991 177.880 176.000 -0.185 0.000 0.972 65 Q CA 1.016 56.748 55.803 -0.119 0.000 0.847 65 Q CB 0.062 28.763 28.738 -0.063 0.000 0.903 65 Q HN 0.376 nan 8.270 nan 0.000 0.433 66 R N -0.737 119.576 120.500 -0.312 0.000 2.081 66 R HA -0.101 4.240 4.340 0.001 0.000 0.235 66 R C 2.316 178.429 176.300 -0.312 0.000 1.131 66 R CA 1.845 57.679 56.100 -0.444 0.000 0.960 66 R CB -0.334 29.567 30.300 -0.664 0.000 0.856 66 R HN 0.256 nan 8.270 nan 0.000 0.436 67 T N 0.576 114.927 114.554 -0.339 0.000 2.708 67 T HA -0.195 4.156 4.350 0.001 0.000 0.266 67 T C 1.656 176.249 174.700 -0.178 0.000 1.037 67 T CA 1.425 63.370 62.100 -0.259 0.000 1.146 67 T CB -0.151 68.547 68.868 -0.284 0.000 0.865 67 T HN 0.397 nan 8.240 nan 0.000 0.435 68 E N 0.628 120.732 120.200 -0.159 0.000 2.058 68 E HA -0.119 4.232 4.350 0.001 0.000 0.194 68 E C 2.189 178.713 176.600 -0.127 0.000 0.997 68 E CA 0.928 57.256 56.400 -0.120 0.000 0.801 68 E CB -0.213 29.431 29.700 -0.093 0.000 0.746 68 E HN 0.426 nan 8.360 nan 0.000 0.450 69 L N 0.941 122.090 121.223 -0.123 0.000 2.046 69 L HA -0.211 4.130 4.340 0.001 0.000 0.208 69 L C 2.221 178.983 176.870 -0.181 0.000 1.077 69 L CA 1.225 55.991 54.840 -0.123 0.000 0.747 69 L CB -0.340 41.695 42.059 -0.040 0.000 0.896 69 L HN 0.143 nan 8.230 nan 0.000 0.432 70 D N -0.609 119.697 120.400 -0.157 0.000 2.123 70 D HA -0.237 4.404 4.640 0.001 0.000 0.196 70 D C 2.141 178.318 176.300 -0.205 0.000 0.992 70 D CA 1.116 55.014 54.000 -0.170 0.000 0.833 70 D CB -0.052 40.674 40.800 -0.124 0.000 0.954 70 D HN 0.211 nan 8.370 nan 0.000 0.455 71 Q N 0.670 120.367 119.800 -0.171 0.000 2.083 71 Q HA -0.096 4.244 4.340 0.001 0.000 0.198 71 Q C 2.031 177.918 176.000 -0.188 0.000 0.969 71 Q CA 1.415 57.124 55.803 -0.157 0.000 0.838 71 Q CB -0.159 28.508 28.738 -0.117 0.000 0.900 71 Q HN 0.030 nan 8.270 nan 0.000 0.436 72 R N 0.015 120.394 120.500 -0.201 0.000 2.105 72 R HA -0.070 4.271 4.340 0.001 0.000 0.239 72 R C 1.891 177.994 176.300 -0.328 0.000 1.135 72 R CA 1.671 57.638 56.100 -0.222 0.000 0.967 72 R CB -0.792 29.389 30.300 -0.199 0.000 0.861 72 R HN 0.327 nan 8.270 nan 0.000 0.442 73 A N -0.334 122.204 122.820 -0.470 0.000 1.845 73 A HA -0.167 4.154 4.320 0.001 0.000 0.215 73 A C 2.188 179.406 177.584 -0.609 0.000 1.195 73 A CA 2.160 53.691 52.037 -0.843 0.000 0.616 73 A CB -1.526 16.753 19.000 -1.201 0.000 0.832 73 A HN 0.616 nan 8.150 nan 0.000 0.443 74 T N -2.023 112.298 114.554 -0.388 0.000 3.026 74 T HA -0.184 4.167 4.350 0.001 0.000 0.271 74 T C 1.474 176.083 174.700 -0.151 0.000 1.149 74 T CA 1.782 63.753 62.100 -0.215 0.000 1.088 74 T CB -0.366 68.416 68.868 -0.143 0.000 0.857 74 T HN 0.653 nan 8.240 nan 0.000 0.551 75 Q N -0.066 119.626 119.800 -0.180 0.000 2.462 75 Q HA 0.346 4.687 4.340 0.001 0.000 0.224 75 Q C 0.699 176.650 176.000 -0.082 0.000 0.911 75 Q CA -0.117 55.617 55.803 -0.115 0.000 0.925 75 Q CB 0.196 28.864 28.738 -0.116 0.000 1.063 75 Q HN 0.486 nan 8.270 nan 0.000 0.572 76 L N 4.286 125.434 121.223 -0.126 0.000 2.601 76 L HA 0.028 4.368 4.340 0.001 0.000 0.277 76 L C -2.144 174.797 176.870 0.117 0.000 1.219 76 L CA -1.309 53.497 54.840 -0.057 0.000 0.915 76 L CB -0.290 41.691 42.059 -0.130 0.000 1.160 76 L HN -0.086 nan 8.230 nan 0.000 0.494 77 P HA 0.019 nan 4.420 nan 0.000 0.268 77 P C -0.451 176.982 177.300 0.222 0.000 1.204 77 P CA 0.012 63.214 63.100 0.170 0.000 0.768 77 P CB 0.386 32.180 31.700 0.156 0.000 0.842 78 D N -0.249 120.250 120.400 0.165 0.000 2.772 78 D HA -0.255 4.386 4.640 0.001 0.000 0.233 78 D C -0.188 176.224 176.300 0.187 0.000 1.143 78 D CA 0.765 54.850 54.000 0.141 0.000 0.700 78 D CB -1.882 38.975 40.800 0.096 0.000 1.076 78 D HN 0.451 nan 8.370 nan 0.000 0.430 79 Y N 0.764 121.130 120.300 0.110 0.000 2.810 79 Y HA 0.201 4.752 4.550 0.001 0.000 0.332 79 Y C 0.262 176.221 175.900 0.099 0.000 1.243 79 Y CA 0.429 58.604 58.100 0.125 0.000 1.537 79 Y CB 0.443 38.935 38.460 0.052 0.000 1.265 79 Y HN 0.190 nan 8.280 nan 0.000 0.572 80 A N 6.505 129.017 122.820 -0.514 0.000 2.375 80 A HA 0.441 4.762 4.320 0.001 0.000 0.295 80 A C -1.168 176.114 177.584 -0.504 0.000 1.066 80 A CA -0.821 51.003 52.037 -0.355 0.000 0.722 80 A CB 0.995 19.895 19.000 -0.167 0.000 1.206 80 A HN 0.777 nan 8.150 nan 0.000 0.435 81 E N 2.092 122.091 120.200 -0.336 0.000 2.145 81 E HA 0.400 4.751 4.350 0.001 0.000 0.270 81 E C 0.543 177.117 176.600 -0.043 0.000 0.906 81 E CA -0.645 55.654 56.400 -0.169 0.000 0.761 81 E CB 0.949 30.652 29.700 0.006 0.000 1.116 81 E HN 0.672 nan 8.360 nan 0.000 0.408 82 R N 2.475 122.972 120.500 -0.006 0.000 2.073 82 R HA 0.137 4.478 4.340 0.001 0.000 0.229 82 R C 0.619 176.954 176.300 0.058 0.000 1.120 82 R CA 0.938 57.048 56.100 0.017 0.000 0.967 82 R CB 0.258 30.586 30.300 0.047 0.000 0.862 82 R HN 0.559 nan 8.270 nan 0.000 0.436 83 G N -0.110 108.742 108.800 0.086 0.000 2.355 83 G HA2 0.351 4.312 3.960 0.001 0.000 0.296 83 G HA3 0.351 4.312 3.960 0.001 0.000 0.296 83 G C -1.791 173.157 174.900 0.079 0.000 1.507 83 G CA -1.042 44.111 45.100 0.087 0.000 0.823 83 G HN 0.211 nan 8.290 nan 0.000 0.569 84 R N -1.320 119.215 120.500 0.058 0.000 2.707 84 R HA 0.885 5.225 4.340 0.001 0.000 0.272 84 R C -1.399 174.900 176.300 -0.001 0.000 1.011 84 R CA -0.799 55.283 56.100 -0.030 0.000 0.893 84 R CB 2.241 32.575 30.300 0.057 0.000 1.233 84 R HN 0.898 nan 8.270 nan 0.000 0.464 85 T N 0.159 114.655 114.554 -0.097 0.000 2.977 85 T HA 0.182 4.532 4.350 0.001 0.000 0.345 85 T C -1.399 173.363 174.700 0.103 0.000 1.562 85 T CA -0.710 61.419 62.100 0.048 0.000 1.090 85 T CB 1.576 70.473 68.868 0.047 0.000 1.383 85 T HN 0.717 nan 8.240 nan 0.000 0.484 86 E N 1.326 121.662 120.200 0.226 0.000 2.404 86 E HA 0.523 4.874 4.350 0.001 0.000 0.261 86 E C 0.015 176.694 176.600 0.132 0.000 1.074 86 E CA -0.274 56.269 56.400 0.237 0.000 0.917 86 E CB 1.259 31.072 29.700 0.189 0.000 0.965 86 E HN 0.585 nan 8.360 nan 0.000 0.433 87 T N -0.020 114.610 114.554 0.127 0.000 2.653 87 T HA 0.424 4.774 4.350 0.001 0.000 0.306 87 T C -1.581 173.167 174.700 0.080 0.000 1.426 87 T CA -0.423 61.723 62.100 0.077 0.000 1.008 87 T CB 1.506 70.403 68.868 0.048 0.000 1.692 87 T HN 0.600 nan 8.240 nan 0.000 0.483 88 T N -0.735 113.852 114.554 0.055 0.000 2.903 88 T HA 0.761 5.112 4.350 0.001 0.000 0.299 88 T C -1.413 173.321 174.700 0.058 0.000 1.093 88 T CA -0.665 61.471 62.100 0.060 0.000 1.002 88 T CB 1.532 70.413 68.868 0.023 0.000 1.127 88 T HN 0.521 nan 8.240 nan 0.000 0.488 89 V N 2.398 122.370 119.914 0.097 0.000 2.482 89 V HA 0.391 4.511 4.120 0.001 0.000 0.295 89 V C -0.596 175.589 176.094 0.151 0.000 1.026 89 V CA -0.659 61.700 62.300 0.098 0.000 0.856 89 V CB 1.156 33.037 31.823 0.096 0.000 1.001 89 V HN 1.126 nan 8.190 nan 0.000 0.424 90 D N 4.318 124.762 120.400 0.073 0.000 2.751 90 D HA -0.200 4.441 4.640 0.001 0.000 0.233 90 D C 1.362 177.576 176.300 -0.144 0.000 1.149 90 D CA 2.006 56.029 54.000 0.039 0.000 0.682 90 D CB -1.090 39.803 40.800 0.155 0.000 1.068 90 D HN 1.428 nan 8.370 nan 0.000 0.429 91 G N -1.801 106.909 108.800 -0.151 0.000 2.225 91 G HA2 -0.339 3.622 3.960 0.001 0.000 0.254 91 G HA3 -0.339 3.622 3.960 0.001 0.000 0.254 91 G C 0.267 174.968 174.900 -0.332 0.000 0.988 91 G CA 0.160 45.088 45.100 -0.286 0.000 0.625 91 G HN 0.386 nan 8.290 nan 0.000 0.527 92 F N 2.125 122.064 119.950 -0.019 0.000 2.375 92 F HA 0.549 5.077 4.527 0.001 0.000 0.333 92 F C -1.596 174.204 175.800 -0.001 0.000 1.104 92 F CA -2.420 55.569 58.000 -0.019 0.000 1.149 92 F CB 0.831 39.814 39.000 -0.029 0.000 1.190 92 F HN -0.180 nan 8.300 nan 0.000 0.533 93 P HA 0.244 nan 4.420 nan 0.000 0.265 93 P C -0.989 176.398 177.300 0.146 0.000 1.187 93 P CA 0.217 63.398 63.100 0.135 0.000 0.766 93 P CB 0.613 32.378 31.700 0.109 0.000 0.820 94 A N 2.632 125.540 122.820 0.146 0.000 2.602 94 A HA 0.758 5.078 4.320 0.001 0.000 0.290 94 A C -2.076 175.658 177.584 0.251 0.000 1.114 94 A CA -0.408 51.730 52.037 0.168 0.000 0.683 94 A CB 1.314 20.397 19.000 0.138 0.000 1.281 94 A HN 0.439 nan 8.150 nan 0.000 0.416 95 Y N -0.265 120.093 120.300 0.096 0.000 2.513 95 Y HA 0.657 5.208 4.550 0.001 0.000 0.340 95 Y C -1.176 174.821 175.900 0.163 0.000 1.055 95 Y CA -0.481 57.686 58.100 0.111 0.000 1.020 95 Y CB 1.855 40.362 38.460 0.078 0.000 1.301 95 Y HN 1.040 nan 8.280 nan 0.000 0.453 96 H N 5.809 124.574 119.070 -0.509 0.000 2.679 96 H HA 0.763 5.320 4.556 0.001 0.000 0.360 96 H C -1.838 173.169 175.328 -0.536 0.000 1.105 96 H CA -0.677 55.158 56.048 -0.354 0.000 1.196 96 H CB 1.651 31.317 29.762 -0.161 0.000 1.636 96 H HN 0.820 nan 8.280 nan 0.000 0.531 97 I N 3.350 123.497 120.570 -0.705 0.000 2.752 97 I HA 0.346 4.516 4.170 0.001 0.000 0.295 97 I C -1.492 174.483 176.117 -0.236 0.000 1.219 97 I CA -0.416 60.688 61.300 -0.327 0.000 1.030 97 I CB 1.999 39.953 38.000 -0.078 0.000 1.259 97 I HN 0.722 nan 8.210 nan 0.000 0.423 98 E N 6.529 126.735 120.200 0.010 0.000 2.234 98 E HA 0.521 4.872 4.350 0.001 0.000 0.266 98 E C -1.935 174.774 176.600 0.183 0.000 0.877 98 E CA -0.550 55.913 56.400 0.104 0.000 0.758 98 E CB 2.336 32.197 29.700 0.267 0.000 1.170 98 E HN 0.492 nan 8.360 nan 0.000 0.415 99 Y N 0.088 120.445 120.300 0.094 0.000 2.725 99 Y HA 0.854 5.404 4.550 0.001 0.000 0.333 99 Y C -1.551 174.336 175.900 -0.021 0.000 1.242 99 Y CA -1.261 56.799 58.100 -0.067 0.000 1.059 99 Y CB 0.931 39.335 38.460 -0.094 0.000 1.306 99 Y HN 0.515 nan 8.280 nan 0.000 0.454 100 A N 0.822 123.677 122.820 0.059 0.000 2.594 100 A HA 0.883 5.204 4.320 0.001 0.000 0.291 100 A C -2.029 175.697 177.584 0.236 0.000 1.105 100 A CA -0.568 51.493 52.037 0.041 0.000 0.694 100 A CB 1.652 20.564 19.000 -0.145 0.000 1.291 100 A HN 1.546 nan 8.150 nan 0.000 0.410 101 Y N -1.516 118.842 120.300 0.096 0.000 2.689 101 Y HA 0.842 5.393 4.550 0.001 0.000 0.333 101 Y C -0.812 175.142 175.900 0.089 0.000 1.208 101 Y CA -1.237 56.943 58.100 0.134 0.000 1.055 101 Y CB 0.927 39.540 38.460 0.256 0.000 1.304 101 Y HN 0.676 nan 8.280 nan 0.000 0.455 102 R N 1.596 122.210 120.500 0.189 0.000 2.229 102 R HA 0.333 4.674 4.340 0.001 0.000 0.328 102 R C -1.734 174.695 176.300 0.215 0.000 1.009 102 R CA -0.546 55.606 56.100 0.087 0.000 0.864 102 R CB -0.021 30.336 30.300 0.095 0.000 1.085 102 R HN 0.883 nan 8.270 nan 0.000 0.453 103 H N 2.626 121.687 119.070 -0.016 0.000 2.504 103 H HA 0.244 4.800 4.556 0.001 0.000 0.322 103 H C -0.319 175.106 175.328 0.162 0.000 1.055 103 H CA 0.093 56.195 56.048 0.089 0.000 1.231 103 H CB 0.224 29.929 29.762 -0.096 0.000 1.417 103 H HN 0.914 nan 8.280 nan 0.000 0.472 104 H N 3.096 121.961 119.070 -0.341 0.000 3.010 104 H HA -0.230 4.326 4.556 0.001 0.000 0.272 104 H C 1.365 176.641 175.328 -0.088 0.000 1.151 104 H CA 0.486 56.373 56.048 -0.268 0.000 1.159 104 H CB -1.007 28.549 29.762 -0.343 0.000 1.295 104 H HN 1.150 nan 8.280 nan 0.000 0.344 105 G N -0.314 108.529 108.800 0.072 0.000 2.200 105 G HA2 -0.419 3.542 3.960 0.001 0.000 0.267 105 G HA3 -0.419 3.542 3.960 0.001 0.000 0.267 105 G C 0.973 175.903 174.900 0.051 0.000 0.993 105 G CA 1.855 46.985 45.100 0.051 0.000 0.701 105 G HN 0.790 nan 8.290 nan 0.000 0.524 106 T N -3.335 111.263 114.554 0.073 0.000 2.966 106 T HA 0.614 4.965 4.350 0.001 0.000 0.254 106 T C 0.615 175.342 174.700 0.044 0.000 0.961 106 T CA 0.618 62.757 62.100 0.065 0.000 0.915 106 T CB 0.738 69.665 68.868 0.097 0.000 1.186 106 T HN 0.937 nan 8.240 nan 0.000 0.505 107 I N 1.546 122.140 120.570 0.039 0.000 2.722 107 I HA 0.487 4.658 4.170 0.001 0.000 0.295 107 I C -1.538 174.513 176.117 -0.111 0.000 1.161 107 I CA -0.667 60.610 61.300 -0.039 0.000 1.032 107 I CB 2.426 40.393 38.000 -0.055 0.000 1.244 107 I HN -0.053 nan 8.210 nan 0.000 0.421 108 T N 7.255 121.706 114.554 -0.172 0.000 2.806 108 T HA 0.497 4.848 4.350 0.001 0.000 0.290 108 T C -0.225 174.240 174.700 -0.391 0.000 0.966 108 T CA -0.256 61.699 62.100 -0.242 0.000 1.060 108 T CB 0.691 69.454 68.868 -0.176 0.000 0.927 108 T HN 0.182 nan 8.240 nan 0.000 0.485 109 I N 3.006 123.238 120.570 -0.565 0.000 2.378 109 I HA 0.532 4.703 4.170 0.001 0.000 0.291 109 I C 0.265 176.141 176.117 -0.401 0.000 0.992 109 I CA -1.087 59.842 61.300 -0.617 0.000 1.154 109 I CB 0.989 38.495 38.000 -0.823 0.000 1.315 109 I HN 0.650 nan 8.210 nan 0.000 0.448 110 A N 7.218 129.909 122.820 -0.215 0.000 2.288 110 A HA 0.749 5.070 4.320 0.001 0.000 0.320 110 A C -0.255 177.410 177.584 0.136 0.000 1.217 110 A CA -0.456 51.535 52.037 -0.076 0.000 0.840 110 A CB 1.276 20.193 19.000 -0.138 0.000 1.179 110 A HN 0.772 nan 8.150 nan 0.000 0.504 114 T N 6.525 121.205 114.554 0.211 0.000 2.792 114 T HA 0.678 5.029 4.350 0.001 0.000 0.280 114 T C -0.501 174.269 174.700 0.116 0.000 0.990 114 T CA -0.500 61.737 62.100 0.230 0.000 0.960 114 T CB 1.364 70.449 68.868 0.361 0.000 0.939 114 T HN 0.235 nan 8.240 nan 0.000 0.439 115 L N 3.133 124.440 121.223 0.139 0.000 2.329 115 L HA 0.803 5.143 4.340 0.001 0.000 0.279 115 L C -0.713 176.207 176.870 0.085 0.000 1.014 115 L CA -1.139 53.761 54.840 0.099 0.000 0.814 115 L CB 1.791 43.944 42.059 0.155 0.000 1.257 115 L HN 0.315 nan 8.230 nan 0.000 0.424 116 V N 1.827 121.750 119.914 0.014 0.000 2.638 116 V HA 0.332 4.453 4.120 0.001 0.000 0.306 116 V C -0.462 175.614 176.094 -0.030 0.000 1.052 116 V CA -0.651 61.656 62.300 0.011 0.000 0.885 116 V CB 2.070 33.875 31.823 -0.030 0.000 0.999 116 V HN 0.747 nan 8.190 nan 0.000 0.424 117 E N 3.313 123.516 120.200 0.004 0.000 2.113 117 E HA 0.568 4.919 4.350 0.001 0.000 0.273 117 E C -1.543 175.007 176.600 -0.083 0.000 0.924 117 E CA -0.416 55.968 56.400 -0.026 0.000 0.764 117 E CB 1.829 31.543 29.700 0.025 0.000 1.104 117 E HN 0.517 nan 8.360 nan 0.000 0.406 118 V N 3.777 123.549 119.914 -0.236 0.000 2.370 118 V HA 0.220 4.341 4.120 0.001 0.000 0.283 118 V C 0.002 175.926 176.094 -0.283 0.000 1.023 118 V CA -0.639 61.405 62.300 -0.427 0.000 0.857 118 V CB 1.561 32.945 31.823 -0.731 0.000 0.985 118 V HN 0.632 nan 8.190 nan 0.000 0.443 119 S N 4.709 120.307 115.700 -0.170 0.000 2.537 119 S HA 0.491 4.961 4.470 0.001 0.000 0.275 119 S C -0.259 174.158 174.600 -0.305 0.000 1.272 119 S CA -0.506 57.609 58.200 -0.142 0.000 1.050 119 S CB 0.318 63.501 63.200 -0.028 0.000 0.961 119 S HN 0.705 nan 8.310 nan 0.000 0.496 120 H N 1.960 121.020 119.070 -0.017 0.000 2.649 120 H HA 0.296 4.852 4.556 0.001 0.000 0.337 120 H C -1.607 173.664 175.328 -0.096 0.000 1.282 120 H CA -1.937 54.089 56.048 -0.037 0.000 1.333 120 H CB 0.211 29.962 29.762 -0.019 0.000 1.787 120 H HN 0.302 nan 8.280 nan 0.000 0.632 121 P HA -0.093 nan 4.420 nan 0.000 0.218 121 P C 0.666 177.680 177.300 -0.478 0.000 1.149 121 P CA 1.569 64.477 63.100 -0.320 0.000 0.817 121 P CB 0.384 31.794 31.700 -0.484 0.000 0.785 122 H N -3.253 115.818 119.070 0.002 0.000 3.233 122 H HA 0.634 5.191 4.556 0.001 0.000 0.263 122 H C 0.629 175.946 175.328 -0.019 0.000 1.168 122 H CA 0.272 56.299 56.048 -0.035 0.000 1.159 122 H CB 1.065 30.763 29.762 -0.106 0.000 1.593 122 H HN 0.039 nan 8.280 nan 0.000 0.580 123 A N 0.799 123.681 122.820 0.104 0.000 2.506 123 A HA 0.656 4.977 4.320 0.001 0.000 0.305 123 A C -1.033 176.630 177.584 0.131 0.000 1.166 123 A CA -0.013 52.083 52.037 0.098 0.000 0.638 123 A CB 1.007 20.054 19.000 0.078 0.000 1.336 123 A HN 0.073 nan 8.150 nan 0.000 0.493 124 V N -2.378 117.616 119.914 0.132 0.000 3.181 124 V HA 0.830 4.951 4.120 0.001 0.000 0.308 124 V C -1.873 174.316 176.094 0.159 0.000 1.214 124 V CA -0.905 61.465 62.300 0.118 0.000 1.053 124 V CB 2.063 33.909 31.823 0.037 0.000 1.069 124 V HN 0.720 nan 8.190 nan 0.000 0.441 125 D N 1.991 122.449 120.400 0.097 0.000 2.185 125 D HA 0.605 5.246 4.640 0.001 0.000 0.247 125 D C -0.686 175.607 176.300 -0.011 0.000 1.027 125 D CA -0.132 53.907 54.000 0.065 0.000 0.861 125 D CB 2.097 42.940 40.800 0.073 0.000 1.202 125 D HN 0.495 nan 8.370 nan 0.000 0.453 126 I N 2.787 123.354 120.570 -0.004 0.000 2.355 126 I HA 0.324 4.494 4.170 0.001 0.000 0.288 126 I C 0.288 176.366 176.117 -0.064 0.000 0.999 126 I CA -0.489 60.793 61.300 -0.030 0.000 1.163 126 I CB 0.985 38.980 38.000 -0.009 0.000 1.316 126 I HN 0.198 nan 8.210 nan 0.000 0.454 127 I N 5.874 126.372 120.570 -0.121 0.000 2.365 127 I HA 0.277 4.448 4.170 0.001 0.000 0.291 127 I C 0.203 176.200 176.117 -0.200 0.000 1.004 127 I CA -0.371 60.784 61.300 -0.242 0.000 1.311 127 I CB 1.184 38.979 38.000 -0.342 0.000 1.401 127 I HN 0.548 nan 8.210 nan 0.000 0.491 128 Q N 6.334 126.000 119.800 -0.223 0.000 2.310 128 Q HA 0.494 4.834 4.340 0.001 0.000 0.270 128 Q C -1.835 174.069 176.000 -0.161 0.000 1.025 128 Q CA -0.847 54.883 55.803 -0.121 0.000 0.772 128 Q CB 2.048 30.762 28.738 -0.041 0.000 1.253 128 Q HN 0.573 nan 8.270 nan 0.000 0.450 129 L N 3.618 124.766 121.223 -0.125 0.000 2.287 129 L HA 0.593 4.934 4.340 0.001 0.000 0.287 129 L C -1.276 175.606 176.870 0.021 0.000 1.022 129 L CA 0.254 55.016 54.840 -0.129 0.000 0.814 129 L CB 2.024 43.887 42.059 -0.326 0.000 1.217 129 L HN 0.638 nan 8.230 nan 0.000 0.420 130 T N 4.844 119.413 114.554 0.025 0.000 2.847 130 T HA 0.776 5.127 4.350 0.001 0.000 0.291 130 T C -0.446 174.228 174.700 -0.044 0.000 0.998 130 T CA -0.405 61.719 62.100 0.040 0.000 0.967 130 T CB 1.367 70.259 68.868 0.040 0.000 0.954 130 T HN 0.744 nan 8.240 nan 0.000 0.441 131 A N 3.043 125.771 122.820 -0.154 0.000 2.305 131 A HA 0.837 5.158 4.320 0.001 0.000 0.322 131 A C 0.047 177.355 177.584 -0.460 0.000 1.187 131 A CA -0.620 51.059 52.037 -0.597 0.000 0.825 131 A CB 0.759 18.946 19.000 -1.355 0.000 1.164 131 A HN 0.688 nan 8.150 nan 0.000 0.498 132 T N 1.169 115.601 114.554 -0.203 0.000 2.916 132 T HA 0.598 4.949 4.350 0.001 0.000 0.298 132 T C -0.394 174.639 174.700 0.555 0.000 1.031 132 T CA -0.239 61.984 62.100 0.204 0.000 0.993 132 T CB 0.788 69.785 68.868 0.214 0.000 1.045 132 T HN 1.399 nan 8.240 nan 0.000 0.454 133 C N 0.673 120.300 119.300 0.546 0.000 3.318 133 C HA 1.001 5.462 4.460 0.001 0.000 0.329 133 C C 0.324 175.276 174.990 -0.063 0.000 1.449 133 C CA -1.254 57.995 59.018 0.385 0.000 1.397 133 C CB 0.515 28.450 27.740 0.324 0.000 1.810 133 C HN 1.068 nan 8.230 nan 0.000 0.449 134 A N 0.648 123.365 122.820 -0.171 0.000 2.332 134 A HA 0.589 4.909 4.320 0.001 0.000 0.258 134 A C 1.416 178.906 177.584 -0.156 0.000 1.087 134 A CA 0.415 52.259 52.037 -0.322 0.000 0.802 134 A CB -0.290 18.567 19.000 -0.240 0.000 1.042 134 A HN 2.187 nan 8.150 nan 0.000 0.489 135 G N 0.438 109.122 108.800 -0.193 0.000 2.469 135 G HA2 -0.268 3.692 3.960 0.001 0.000 0.219 135 G HA3 -0.268 3.692 3.960 0.001 0.000 0.219 135 G C 0.763 175.598 174.900 -0.108 0.000 1.150 135 G CA 1.402 46.404 45.100 -0.164 0.000 0.763 135 G HN 0.895 nan 8.290 nan 0.000 0.561 136 D N -0.120 120.238 120.400 -0.069 0.000 2.352 136 D HA 0.000 4.641 4.640 0.001 0.000 0.232 136 D C 1.820 178.132 176.300 0.020 0.000 1.055 136 D CA 0.333 54.316 54.000 -0.029 0.000 0.891 136 D CB -0.230 40.560 40.800 -0.017 0.000 0.897 136 D HN 0.448 nan 8.370 nan 0.000 0.529 137 Q N -0.549 119.279 119.800 0.046 0.000 2.247 137 Q HA 0.059 4.400 4.340 0.001 0.000 0.211 137 Q C 1.706 177.824 176.000 0.198 0.000 0.861 137 Q CA 0.594 56.497 55.803 0.166 0.000 0.949 137 Q CB 0.620 29.474 28.738 0.193 0.000 1.115 137 Q HN 0.430 nan 8.270 nan 0.000 0.507 138 T N -1.592 113.000 114.554 0.064 0.000 2.788 138 T HA -0.089 4.261 4.350 0.001 0.000 0.268 138 T C 1.986 176.721 174.700 0.058 0.000 1.044 138 T CA 1.061 63.190 62.100 0.048 0.000 1.139 138 T CB -0.159 68.549 68.868 -0.266 0.000 0.867 138 T HN 0.216 nan 8.240 nan 0.000 0.454 139 A N 2.078 124.903 122.820 0.007 0.000 1.933 139 A HA -0.105 4.216 4.320 0.001 0.000 0.218 139 A C 2.168 179.739 177.584 -0.021 0.000 1.175 139 A CA 1.743 53.777 52.037 -0.005 0.000 0.628 139 A CB -0.670 18.318 19.000 -0.021 0.000 0.814 139 A HN 0.500 nan 8.150 nan 0.000 0.444 140 D N -2.518 117.859 120.400 -0.038 0.000 2.289 140 D HA 0.026 4.667 4.640 0.001 0.000 0.207 140 D C 0.810 176.819 176.300 -0.485 0.000 0.966 140 D CA 1.004 54.862 54.000 -0.237 0.000 0.868 140 D CB -0.009 40.633 40.800 -0.263 0.000 0.943 140 D HN 0.640 nan 8.370 nan 0.000 0.514 141 Y N -1.947 118.316 120.300 -0.062 0.000 2.423 141 Y HA 0.148 4.699 4.550 0.001 0.000 0.257 141 Y C 1.947 177.588 175.900 -0.432 0.000 1.087 141 Y CA -0.741 57.197 58.100 -0.270 0.000 1.258 141 Y CB 0.129 38.310 38.460 -0.464 0.000 1.237 141 Y HN -0.007 nan 8.280 nan 0.000 0.517 142 W N 1.672 122.811 121.300 -0.267 0.000 2.388 142 W HA -0.206 4.455 4.660 0.002 0.000 0.294 142 W C 0.923 177.418 176.519 -0.040 0.000 1.212 142 W CA 1.738 58.988 57.345 -0.159 0.000 1.271 142 W CB 0.053 29.479 29.460 -0.058 0.000 1.126 142 W HN 0.130 nan 8.180 nan 0.000 0.535 143 D N -0.731 119.716 120.400 0.079 0.000 2.144 143 D HA -0.137 4.504 4.640 0.001 0.000 0.200 143 D C 1.975 178.263 176.300 -0.020 0.000 0.978 143 D CA 1.672 55.686 54.000 0.023 0.000 0.833 143 D CB -0.461 40.353 40.800 0.023 0.000 0.961 143 D HN 0.074 nan 8.370 nan 0.000 0.470 144 T N 0.943 115.472 114.554 -0.041 0.000 2.746 144 T HA -0.117 4.233 4.350 0.001 0.000 0.267 144 T C 1.718 176.448 174.700 0.050 0.000 1.039 144 T CA 0.577 62.658 62.100 -0.032 0.000 1.142 144 T CB -0.211 68.642 68.868 -0.024 0.000 0.866 144 T HN 0.041 nan 8.240 nan 0.000 0.444 145 F N 1.896 121.753 119.950 -0.155 0.000 2.095 145 F HA 0.008 4.535 4.527 0.001 0.000 0.298 145 F C 2.476 178.163 175.800 -0.187 0.000 1.104 145 F CA 0.686 58.548 58.000 -0.231 0.000 1.232 145 F CB -1.011 37.684 39.000 -0.509 0.000 0.987 145 F HN 0.100 nan 8.300 nan 0.000 0.475 146 R N -0.040 120.426 120.500 -0.056 0.000 2.083 146 R HA -0.131 4.210 4.340 0.001 0.000 0.237 146 R C 1.187 177.485 176.300 -0.003 0.000 1.137 146 R CA 0.648 56.709 56.100 -0.065 0.000 0.951 146 R CB -0.714 29.549 30.300 -0.063 0.000 0.851 146 R HN 0.209 nan 8.270 nan 0.000 0.434 150 A N 1.024 123.860 122.820 0.027 0.000 2.019 150 A HA -0.125 4.196 4.320 0.001 0.000 0.219 150 A C 1.259 178.824 177.584 -0.031 0.000 1.164 150 A CA 2.069 54.092 52.037 -0.023 0.000 0.644 150 A CB -0.122 18.859 19.000 -0.032 0.000 0.805 150 A HN 0.212 nan 8.150 nan 0.000 0.449 151 D N -1.152 119.223 120.400 -0.042 0.000 2.395 151 D HA 0.181 4.822 4.640 0.001 0.000 0.213 151 D C 0.192 176.453 176.300 -0.065 0.000 1.110 151 D CA -0.391 53.580 54.000 -0.049 0.000 0.835 151 D CB -0.013 40.758 40.800 -0.049 0.000 0.965 151 D HN 0.346 nan 8.370 nan 0.000 0.505 152 L N 2.232 123.406 121.223 -0.082 0.000 2.578 152 L HA 0.121 4.462 4.340 0.001 0.000 0.279 152 L C 0.236 177.086 176.870 -0.034 0.000 1.227 152 L CA 0.663 55.451 54.840 -0.087 0.000 0.900 152 L CB 0.228 42.218 42.059 -0.116 0.000 1.144 152 L HN 0.025 nan 8.230 nan 0.000 0.496 153 T N 2.963 117.508 114.554 -0.015 0.000 2.907 153 T HA 0.746 5.097 4.350 0.001 0.000 0.292 153 T C -0.380 174.349 174.700 0.048 0.000 1.043 153 T CA -0.308 61.803 62.100 0.017 0.000 1.003 153 T CB 1.567 70.438 68.868 0.006 0.000 1.084 153 T HN 0.871 nan 8.240 nan 0.000 0.483 154 V N -0.122 119.829 119.914 0.062 0.000 2.715 154 V HA 0.813 4.934 4.120 0.001 0.000 0.310 154 V C -1.175 174.923 176.094 0.006 0.000 1.054 154 V CA -1.058 61.265 62.300 0.039 0.000 0.928 154 V CB 1.695 33.492 31.823 -0.043 0.000 1.007 154 V HN 0.864 nan 8.190 nan 0.000 0.437 155 Q N 4.557 124.314 119.800 -0.071 0.000 2.571 155 Q HA 0.484 4.824 4.340 0.001 0.000 0.243 155 Q C -2.664 173.014 176.000 -0.536 0.000 1.055 155 Q CA -1.601 54.084 55.803 -0.196 0.000 0.815 155 Q CB 1.556 30.242 28.738 -0.086 0.000 1.151 155 Q HN 0.705 nan 8.270 nan 0.000 0.519 156 P HA 0.042 nan 4.420 nan 0.000 0.272 156 P C -0.337 176.656 177.300 -0.512 0.000 1.223 156 P CA -0.012 62.867 63.100 -0.367 0.000 0.784 156 P CB 1.015 32.668 31.700 -0.078 0.000 0.923 157 H N -0.428 118.681 119.070 0.065 0.000 2.662 157 H HA 0.350 4.908 4.556 0.002 0.000 0.268 157 H C 0.965 176.335 175.328 0.069 0.000 1.152 157 H CA -0.086 55.998 56.048 0.059 0.000 1.072 157 H CB 0.670 30.458 29.762 0.045 0.000 1.660 157 H HN 0.509 nan 8.280 nan 0.000 0.584 158 G N 0.000 108.882 108.800 0.136 0.000 5.446 158 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 158 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 158 G CA 0.000 45.167 45.100 0.113 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925