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 2msp_1_D DATA FIRST_RESID 3 DATA SEQUENCE SVPPGDINTQ PGSKIVFNAP YDDKHTYHIK ITNAGGRRIG WAIKTTNMRR DATA SEQUENCE LGVDPPSGVL DPSEKVLMAV SCDTFNAATE DLNNDRICIE WTNTPDGAAK DATA SEQUENCE QFRREWFQGD GMVRRKNLPI EYNL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.573 174.600 -0.045 0.000 1.055 3 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 3 S CB 0.000 63.164 63.200 -0.059 0.000 0.593 4 V N 0.784 120.669 119.914 -0.049 0.000 2.555 4 V HA 0.835 4.956 4.120 0.001 0.000 0.302 4 V C -3.009 173.055 176.094 -0.050 0.000 1.038 4 V CA -2.330 59.945 62.300 -0.041 0.000 0.887 4 V CB 1.085 32.890 31.823 -0.030 0.000 0.991 4 V HN 0.775 nan 8.190 nan 0.000 0.434 5 P HA 0.233 nan 4.420 nan 0.000 0.264 5 P C -2.663 174.613 177.300 -0.041 0.000 1.179 5 P CA -0.378 62.688 63.100 -0.056 0.000 0.763 5 P CB -0.444 31.233 31.700 -0.039 0.000 0.806 6 P HA 0.211 nan 4.420 nan 0.000 0.276 6 P C 0.486 177.851 177.300 0.108 0.000 1.252 6 P CA -0.071 63.028 63.100 -0.001 0.000 0.802 6 P CB 0.484 32.125 31.700 -0.099 0.000 1.035 7 G N 0.307 109.228 108.800 0.201 0.000 2.562 7 G HA2 0.391 4.352 3.960 0.001 0.000 0.275 7 G HA3 0.391 4.352 3.960 0.001 0.000 0.275 7 G C -0.767 174.361 174.900 0.379 0.000 1.196 7 G CA -0.531 44.696 45.100 0.212 0.000 0.908 7 G HN 0.493 nan 8.290 nan 0.000 0.524 8 D N -1.135 119.407 120.400 0.236 0.000 2.348 8 D HA 0.470 5.110 4.640 0.001 0.000 0.249 8 D C 0.527 176.824 176.300 -0.005 0.000 1.110 8 D CA -0.421 53.716 54.000 0.228 0.000 0.967 8 D CB 1.200 42.094 40.800 0.157 0.000 1.139 8 D HN 0.509 nan 8.370 nan 0.000 0.466 9 I N -2.701 117.736 120.570 -0.220 0.000 2.910 9 I HA 0.547 4.717 4.170 0.001 0.000 0.310 9 I C -0.666 175.294 176.117 -0.262 0.000 1.043 9 I CA -1.180 59.892 61.300 -0.380 0.000 1.053 9 I CB 1.633 39.172 38.000 -0.767 0.000 1.242 9 I HN 0.025 nan 8.210 nan 0.000 0.452 10 N N 1.685 120.245 118.700 -0.233 0.000 2.321 10 N HA 0.592 5.332 4.740 0.001 0.000 0.299 10 N C -1.068 174.332 175.510 -0.183 0.000 1.048 10 N CA -0.367 52.583 53.050 -0.165 0.000 0.836 10 N CB 2.322 40.743 38.487 -0.111 0.000 1.269 10 N HN 0.866 nan 8.380 nan 0.000 0.486 11 T N -1.116 113.352 114.554 -0.143 0.000 2.908 11 T HA 0.562 4.913 4.350 0.001 0.000 0.290 11 T C -0.524 174.122 174.700 -0.090 0.000 1.034 11 T CA -0.886 61.132 62.100 -0.136 0.000 1.010 11 T CB 2.015 70.797 68.868 -0.143 0.000 1.068 11 T HN 0.262 nan 8.240 nan 0.000 0.481 12 Q N 1.793 121.542 119.800 -0.084 0.000 2.303 12 Q HA 0.369 4.709 4.340 0.001 0.000 0.267 12 Q C -2.639 173.335 176.000 -0.043 0.000 1.011 12 Q CA -2.067 53.703 55.803 -0.055 0.000 0.740 12 Q CB 2.478 31.187 28.738 -0.047 0.000 1.250 12 Q HN 0.480 nan 8.270 nan 0.000 0.458 13 P HA 0.026 nan 4.420 nan 0.000 0.280 13 P C 0.237 177.511 177.300 -0.044 0.000 1.278 13 P CA -0.056 63.024 63.100 -0.034 0.000 0.787 13 P CB 0.570 32.252 31.700 -0.031 0.000 1.163 14 G N -1.750 107.028 108.800 -0.036 0.000 4.432 14 G HA2 0.345 4.305 3.960 0.001 0.000 0.294 14 G HA3 0.345 4.305 3.960 0.001 0.000 0.294 14 G C 0.380 175.266 174.900 -0.025 0.000 1.141 14 G CA 0.017 45.094 45.100 -0.038 0.000 0.895 14 G HN 0.422 nan 8.290 nan 0.000 0.548 15 S N -0.841 114.846 115.700 -0.022 0.000 2.126 15 S HA 0.187 4.658 4.470 0.001 0.000 0.242 15 S C 0.323 174.914 174.600 -0.015 0.000 0.898 15 S CA 0.383 58.575 58.200 -0.013 0.000 1.395 15 S CB 0.459 63.654 63.200 -0.009 0.000 0.966 15 S HN 0.698 nan 8.310 nan 0.000 0.435 16 K N 0.140 120.527 120.400 -0.021 0.000 2.644 16 K HA 0.635 4.956 4.320 0.001 0.000 0.284 16 K C -1.881 174.699 176.600 -0.034 0.000 1.023 16 K CA -0.919 55.353 56.287 -0.025 0.000 0.809 16 K CB 0.970 33.457 32.500 -0.023 0.000 1.504 16 K HN 0.070 nan 8.250 nan 0.000 0.365 17 I N 1.702 122.249 120.570 -0.038 0.000 2.649 17 I HA 0.292 4.463 4.170 0.001 0.000 0.289 17 I C -1.723 174.357 176.117 -0.062 0.000 1.222 17 I CA -0.660 60.600 61.300 -0.067 0.000 1.046 17 I CB 2.161 40.129 38.000 -0.053 0.000 1.272 17 I HN 0.563 nan 8.210 nan 0.000 0.425 18 V N 7.618 127.454 119.914 -0.131 0.000 2.427 18 V HA 0.467 4.588 4.120 0.001 0.000 0.286 18 V C -0.600 175.391 176.094 -0.171 0.000 1.034 18 V CA -0.460 61.810 62.300 -0.050 0.000 0.893 18 V CB 1.485 33.318 31.823 0.016 0.000 0.982 18 V HN 0.442 nan 8.190 nan 0.000 0.452 19 F N 3.214 123.057 119.950 -0.178 0.000 2.411 19 F HA 0.481 5.009 4.527 0.001 0.000 0.352 19 F C 0.629 176.648 175.800 0.365 0.000 1.123 19 F CA -0.910 57.121 58.000 0.051 0.000 1.044 19 F CB 1.102 40.161 39.000 0.098 0.000 1.135 19 F HN 0.433 nan 8.300 nan 0.000 0.461 20 N N 2.118 121.102 118.700 0.472 0.000 2.479 20 N HA 0.550 5.290 4.740 0.001 0.000 0.285 20 N C -0.011 175.523 175.510 0.041 0.000 1.075 20 N CA -0.357 52.831 53.050 0.231 0.000 0.967 20 N CB 2.008 40.539 38.487 0.072 0.000 1.137 20 N HN 0.661 nan 8.380 nan 0.000 0.472 21 A N 2.733 125.320 122.820 -0.388 0.000 2.346 21 A HA 0.371 4.692 4.320 0.001 0.000 0.255 21 A C -1.866 175.455 177.584 -0.438 0.000 1.113 21 A CA -0.615 50.830 52.037 -0.988 0.000 0.798 21 A CB -0.675 17.790 19.000 -0.893 0.000 1.073 21 A HN 0.508 nan 8.150 nan 0.000 0.502 22 P HA 0.327 nan 4.420 nan 0.000 0.279 22 P C -1.398 175.645 177.300 -0.428 0.000 1.252 22 P CA -0.050 62.760 63.100 -0.483 0.000 0.811 22 P CB 0.288 31.847 31.700 -0.235 0.000 1.035 23 Y N 0.707 120.907 120.300 -0.167 0.000 2.827 23 Y HA 0.209 4.760 4.550 0.001 0.000 0.373 23 Y C 0.212 176.000 175.900 -0.187 0.000 1.198 23 Y CA -0.750 57.206 58.100 -0.239 0.000 1.589 23 Y CB -0.805 37.219 38.460 -0.727 0.000 1.682 23 Y HN 0.322 nan 8.280 nan 0.000 0.506 24 D N -2.661 117.757 120.400 0.030 0.000 2.571 24 D HA 0.211 4.852 4.640 0.001 0.000 0.239 24 D C -0.367 175.973 176.300 0.066 0.000 1.267 24 D CA -0.021 53.996 54.000 0.027 0.000 0.823 24 D CB 0.750 41.546 40.800 -0.007 0.000 1.056 24 D HN 0.008 nan 8.370 nan 0.000 0.494 25 D N 0.316 120.786 120.400 0.117 0.000 2.653 25 D HA 0.077 4.718 4.640 0.001 0.000 0.258 25 D C -1.262 175.157 176.300 0.198 0.000 1.252 25 D CA -0.719 53.360 54.000 0.131 0.000 0.777 25 D CB 1.765 42.627 40.800 0.104 0.000 1.339 25 D HN -0.025 nan 8.370 nan 0.000 0.422 26 K N 1.942 122.444 120.400 0.170 0.000 2.363 26 K HA 0.091 4.411 4.320 0.001 0.000 0.289 26 K C -0.856 175.869 176.600 0.208 0.000 1.063 26 K CA -0.008 56.396 56.287 0.196 0.000 0.967 26 K CB 0.104 32.685 32.500 0.134 0.000 0.987 26 K HN 0.373 nan 8.250 nan 0.000 0.473 27 H N 1.938 121.132 119.070 0.207 0.000 2.472 27 H HA 0.251 4.807 4.556 0.001 0.000 0.335 27 H C -0.979 174.419 175.328 0.117 0.000 1.136 27 H CA 0.047 56.166 56.048 0.118 0.000 1.264 27 H CB 1.589 31.429 29.762 0.130 0.000 1.486 27 H HN 0.531 nan 8.280 nan 0.000 0.517 28 T N 5.428 119.686 114.554 -0.494 0.000 2.912 28 T HA 0.229 4.580 4.350 0.001 0.000 0.326 28 T C -0.953 173.661 174.700 -0.145 0.000 1.080 28 T CA -0.465 61.543 62.100 -0.154 0.000 1.000 28 T CB -0.418 68.398 68.868 -0.086 0.000 1.008 28 T HN 0.349 nan 8.240 nan 0.000 0.473 29 Y N 1.533 121.863 120.300 0.050 0.000 2.408 29 Y HA 0.605 5.156 4.550 0.001 0.000 0.324 29 Y C 0.840 176.952 175.900 0.352 0.000 1.302 29 Y CA -0.799 57.359 58.100 0.097 0.000 1.384 29 Y CB 0.767 39.128 38.460 -0.165 0.000 1.367 29 Y HN 0.528 nan 8.280 nan 0.000 0.525 30 H N -0.319 118.812 119.070 0.102 0.000 2.797 30 H HA 0.685 5.241 4.556 0.001 0.000 0.372 30 H C -1.064 174.264 175.328 -0.000 0.000 1.168 30 H CA -1.141 54.923 56.048 0.028 0.000 1.163 30 H CB 1.507 31.266 29.762 -0.005 0.000 1.778 30 H HN 0.414 nan 8.280 nan 0.000 0.551 31 I N 0.642 121.243 120.570 0.052 0.000 2.686 31 I HA 0.318 4.489 4.170 0.001 0.000 0.295 31 I C -0.594 175.479 176.117 -0.074 0.000 1.114 31 I CA -0.899 60.386 61.300 -0.025 0.000 1.038 31 I CB 2.533 40.487 38.000 -0.076 0.000 1.238 31 I HN 0.161 nan 8.210 nan 0.000 0.420 32 K N 5.620 125.967 120.400 -0.088 0.000 2.293 32 K HA 0.636 4.956 4.320 0.001 0.000 0.267 32 K C -1.209 175.277 176.600 -0.190 0.000 1.010 32 K CA -0.567 55.650 56.287 -0.117 0.000 0.875 32 K CB 1.326 33.780 32.500 -0.076 0.000 1.106 32 K HN 0.467 nan 8.250 nan 0.000 0.450 33 I N 2.180 122.587 120.570 -0.272 0.000 2.359 33 I HA 0.219 4.389 4.170 0.001 0.000 0.294 33 I C 0.150 176.093 176.117 -0.291 0.000 0.987 33 I CA -0.396 60.682 61.300 -0.369 0.000 1.225 33 I CB 2.032 39.656 38.000 -0.626 0.000 1.366 33 I HN 0.375 nan 8.210 nan 0.000 0.466 34 T N 4.354 118.748 114.554 -0.266 0.000 2.881 34 T HA 0.232 4.583 4.350 0.001 0.000 0.290 34 T C -0.374 174.213 174.700 -0.188 0.000 1.000 34 T CA -0.603 61.385 62.100 -0.188 0.000 0.978 34 T CB 0.928 69.719 68.868 -0.127 0.000 0.997 34 T HN 0.459 nan 8.240 nan 0.000 0.443 35 N N 2.927 121.549 118.700 -0.130 0.000 2.466 35 N HA 0.253 4.994 4.740 0.001 0.000 0.263 35 N C 0.976 176.450 175.510 -0.059 0.000 1.178 35 N CA -0.384 52.608 53.050 -0.096 0.000 0.983 35 N CB 0.726 39.195 38.487 -0.029 0.000 1.331 35 N HN 0.703 nan 8.380 nan 0.000 0.500 36 A N 2.586 125.365 122.820 -0.068 0.000 2.119 36 A HA 0.180 4.501 4.320 0.001 0.000 0.217 36 A C 1.257 178.843 177.584 0.003 0.000 1.153 36 A CA 0.615 52.633 52.037 -0.030 0.000 0.692 36 A CB -0.561 18.422 19.000 -0.029 0.000 0.799 36 A HN 0.588 nan 8.150 nan 0.000 0.458 37 G N -1.875 106.938 108.800 0.021 0.000 2.683 37 G HA2 0.372 4.333 3.960 0.001 0.000 0.260 37 G HA3 0.372 4.333 3.960 0.001 0.000 0.260 37 G C 0.966 175.885 174.900 0.032 0.000 1.238 37 G CA 0.069 45.198 45.100 0.050 0.000 0.934 37 G HN 0.444 nan 8.290 nan 0.000 0.534 38 G N -1.227 107.593 108.800 0.033 0.000 2.662 38 G HA2 0.181 4.142 3.960 0.001 0.000 0.212 38 G HA3 0.181 4.142 3.960 0.001 0.000 0.212 38 G C 0.887 175.797 174.900 0.016 0.000 1.141 38 G CA -0.118 44.994 45.100 0.020 0.000 0.797 38 G HN 0.553 nan 8.290 nan 0.000 0.531 39 R N -0.508 120.004 120.500 0.021 0.000 2.902 39 R HA 0.552 4.893 4.340 0.001 0.000 0.258 39 R C -0.017 176.293 176.300 0.016 0.000 1.071 39 R CA -0.952 55.152 56.100 0.008 0.000 1.024 39 R CB 1.393 31.688 30.300 -0.008 0.000 1.184 39 R HN -0.043 nan 8.270 nan 0.000 0.492 40 R N 0.785 121.282 120.500 -0.004 0.000 2.905 40 R HA 0.167 4.507 4.340 0.001 0.000 0.273 40 R C 0.109 176.417 176.300 0.013 0.000 1.033 40 R CA 0.547 56.647 56.100 0.001 0.000 1.182 40 R CB 0.234 30.511 30.300 -0.040 0.000 1.097 40 R HN 0.597 nan 8.270 nan 0.000 0.504 41 I N -3.254 117.352 120.570 0.059 0.000 3.093 41 I HA 0.600 4.770 4.170 0.001 0.000 0.308 41 I C -0.788 175.443 176.117 0.191 0.000 1.303 41 I CA -1.011 60.370 61.300 0.134 0.000 0.975 41 I CB 2.492 40.673 38.000 0.302 0.000 1.286 41 I HN 0.566 nan 8.210 nan 0.000 0.459 42 G N 3.445 112.408 108.800 0.271 0.000 2.530 42 G HA2 0.674 4.634 3.960 0.001 0.000 0.316 42 G HA3 0.674 4.634 3.960 0.001 0.000 0.316 42 G C -1.575 173.767 174.900 0.737 0.000 1.298 42 G CA -0.589 44.803 45.100 0.486 0.000 0.948 42 G HN 0.900 nan 8.290 nan 0.000 0.486 43 W N 0.974 122.568 121.300 0.490 0.000 3.033 43 W HA 0.823 5.483 4.660 0.001 0.000 0.336 43 W C -0.970 175.519 176.519 -0.049 0.000 1.173 43 W CA -1.660 55.902 57.345 0.362 0.000 1.185 43 W CB 1.593 31.168 29.460 0.191 0.000 1.425 43 W HN 0.953 nan 8.180 nan 0.000 0.536 44 A N 3.263 126.202 122.820 0.199 0.000 2.572 44 A HA 0.732 5.052 4.320 0.001 0.000 0.295 44 A C -1.736 175.939 177.584 0.152 0.000 1.072 44 A CA -0.801 51.182 52.037 -0.090 0.000 0.691 44 A CB 1.828 20.444 19.000 -0.640 0.000 1.291 44 A HN 0.480 nan 8.150 nan 0.000 0.404 45 I N 1.139 121.787 120.570 0.131 0.000 2.460 45 I HA 0.520 4.690 4.170 0.001 0.000 0.298 45 I C 0.128 176.271 176.117 0.044 0.000 0.989 45 I CA -0.329 61.048 61.300 0.128 0.000 1.173 45 I CB 1.563 39.663 38.000 0.165 0.000 1.338 45 I HN 0.708 nan 8.210 nan 0.000 0.456 46 K N 3.433 123.859 120.400 0.044 0.000 2.443 46 K HA 0.512 4.833 4.320 0.001 0.000 0.252 46 K C -0.369 176.241 176.600 0.017 0.000 0.933 46 K CA -0.383 55.915 56.287 0.018 0.000 0.792 46 K CB 2.353 34.859 32.500 0.010 0.000 1.185 46 K HN 0.842 nan 8.250 nan 0.000 0.425 47 T N -1.129 113.427 114.554 0.003 0.000 2.889 47 T HA 0.342 4.692 4.350 0.001 0.000 0.278 47 T C 0.605 175.294 174.700 -0.020 0.000 0.995 47 T CA -0.351 61.743 62.100 -0.009 0.000 0.966 47 T CB 1.416 70.276 68.868 -0.012 0.000 1.237 47 T HN 0.430 nan 8.240 nan 0.000 0.591 48 T N 0.871 115.404 114.554 -0.036 0.000 3.040 48 T HA 0.352 4.702 4.350 0.001 0.000 0.266 48 T C 0.304 174.973 174.700 -0.052 0.000 1.005 48 T CA -0.349 61.727 62.100 -0.040 0.000 0.906 48 T CB -0.237 68.605 68.868 -0.044 0.000 1.082 48 T HN 0.613 nan 8.240 nan 0.000 0.531 49 N N 1.477 120.142 118.700 -0.057 0.000 2.722 49 N HA 0.211 4.951 4.740 0.001 0.000 0.242 49 N C 0.949 176.427 175.510 -0.053 0.000 1.398 49 N CA -0.091 52.917 53.050 -0.070 0.000 0.755 49 N CB 0.697 39.117 38.487 -0.111 0.000 1.268 49 N HN 0.056 nan 8.380 nan 0.000 0.522 50 M N 0.267 119.845 119.600 -0.037 0.000 2.260 50 M HA -0.145 4.336 4.480 0.001 0.000 0.261 50 M C 1.593 177.879 176.300 -0.023 0.000 1.066 50 M CA 1.294 56.580 55.300 -0.023 0.000 1.082 50 M CB -0.363 32.226 32.600 -0.018 0.000 1.388 50 M HN 0.313 nan 8.290 nan 0.000 0.419 51 R N -0.110 120.367 120.500 -0.037 0.000 2.062 51 R HA -0.076 4.264 4.340 0.001 0.000 0.231 51 R C 2.514 178.792 176.300 -0.036 0.000 1.136 51 R CA 1.294 57.373 56.100 -0.036 0.000 0.948 51 R CB -0.300 29.972 30.300 -0.047 0.000 0.845 51 R HN 0.389 nan 8.270 nan 0.000 0.430 52 R N 0.460 120.917 120.500 -0.072 0.000 2.064 52 R HA 0.111 4.452 4.340 0.001 0.000 0.221 52 R C 0.724 177.012 176.300 -0.020 0.000 1.136 52 R CA 0.441 56.490 56.100 -0.084 0.000 0.980 52 R CB 0.111 30.275 30.300 -0.227 0.000 0.876 52 R HN -0.001 nan 8.270 nan 0.000 0.437 53 L N -0.441 120.764 121.223 -0.031 0.000 2.469 53 L HA 0.531 4.871 4.340 0.001 0.000 0.253 53 L C 0.340 177.235 176.870 0.042 0.000 1.143 53 L CA -0.665 54.188 54.840 0.022 0.000 0.804 53 L CB 1.203 43.257 42.059 -0.009 0.000 1.214 53 L HN 0.259 nan 8.230 nan 0.000 0.476 54 G N -0.271 108.572 108.800 0.072 0.000 2.759 54 G HA2 0.573 4.533 3.960 0.001 0.000 0.297 54 G HA3 0.573 4.533 3.960 0.001 0.000 0.297 54 G C -1.545 173.391 174.900 0.061 0.000 1.434 54 G CA -0.316 44.818 45.100 0.058 0.000 0.980 54 G HN 0.339 nan 8.290 nan 0.000 0.531 55 V N 0.534 120.473 119.914 0.043 0.000 3.046 55 V HA 0.931 5.051 4.120 0.001 0.000 0.316 55 V C -0.911 175.202 176.094 0.032 0.000 1.104 55 V CA -0.717 61.608 62.300 0.041 0.000 1.006 55 V CB 2.317 34.171 31.823 0.052 0.000 1.058 55 V HN 0.967 nan 8.190 nan 0.000 0.440 56 D N 1.065 121.484 120.400 0.031 0.000 2.334 56 D HA 0.273 4.914 4.640 0.001 0.000 0.182 56 D C -3.195 173.124 176.300 0.033 0.000 1.157 56 D CA -0.494 53.524 54.000 0.031 0.000 0.807 56 D CB 2.084 42.891 40.800 0.011 0.000 2.649 56 D HN 0.346 nan 8.370 nan 0.000 0.494 57 P HA 0.371 nan 4.420 nan 0.000 0.277 57 P C -2.209 175.187 177.300 0.160 0.000 1.240 57 P CA -1.331 61.829 63.100 0.100 0.000 0.798 57 P CB 0.781 32.554 31.700 0.121 0.000 0.979 58 P HA 0.034 nan 4.420 nan 0.000 0.240 58 P C -0.222 176.953 177.300 -0.208 0.000 1.190 58 P CA 0.710 63.809 63.100 -0.001 0.000 0.781 58 P CB 0.228 31.893 31.700 -0.059 0.000 0.931 59 S N -2.792 112.524 115.700 -0.642 0.000 2.565 59 S HA 0.720 5.191 4.470 0.001 0.000 0.274 59 S C -0.531 173.018 174.600 -1.753 0.000 1.144 59 S CA -0.318 56.925 58.200 -1.596 0.000 0.849 59 S CB 1.595 63.954 63.200 -1.401 0.000 1.103 59 S HN 0.253 nan 8.310 nan 0.000 0.455 60 G N -0.138 107.223 108.800 -2.398 0.000 2.489 60 G HA2 0.605 4.566 3.960 0.001 0.000 0.305 60 G HA3 0.605 4.566 3.960 0.001 0.000 0.305 60 G C -1.973 172.596 174.900 -0.551 0.000 1.311 60 G CA -0.289 44.199 45.100 -1.019 0.000 0.813 60 G HN 1.359 nan 8.290 nan 0.000 0.480 61 V N -0.015 119.928 119.914 0.047 0.000 2.555 61 V HA 0.765 4.886 4.120 0.001 0.000 0.302 61 V C -0.894 175.365 176.094 0.274 0.000 1.038 61 V CA -0.701 61.726 62.300 0.213 0.000 0.887 61 V CB 1.424 33.378 31.823 0.219 0.000 0.991 61 V HN 0.582 nan 8.190 nan 0.000 0.434 62 L N 3.491 124.878 121.223 0.273 0.000 2.409 62 L HA 0.534 4.874 4.340 0.001 0.000 0.272 62 L C 0.172 177.117 176.870 0.124 0.000 0.980 62 L CA -0.011 54.953 54.840 0.208 0.000 0.826 62 L CB 1.777 43.960 42.059 0.206 0.000 1.268 62 L HN 0.619 nan 8.230 nan 0.000 0.407 63 D N 3.400 123.850 120.400 0.085 0.000 2.314 63 D HA 0.218 4.859 4.640 0.001 0.000 0.252 63 D C -2.279 174.045 176.300 0.041 0.000 1.295 63 D CA -0.670 53.361 54.000 0.052 0.000 0.995 63 D CB 0.528 41.352 40.800 0.041 0.000 1.125 63 D HN 0.246 nan 8.370 nan 0.000 0.537 64 P HA 0.125 nan 4.420 nan 0.000 0.282 64 P C -0.250 177.056 177.300 0.010 0.000 1.249 64 P CA -0.064 63.047 63.100 0.018 0.000 0.806 64 P CB 1.285 32.994 31.700 0.015 0.000 0.984 65 S N -1.975 113.724 115.700 -0.002 0.000 2.981 65 S HA -0.227 4.244 4.470 0.001 0.000 0.274 65 S C 0.533 175.127 174.600 -0.009 0.000 1.297 65 S CA 1.312 59.507 58.200 -0.009 0.000 1.266 65 S CB -1.570 61.627 63.200 -0.004 0.000 1.542 65 S HN 0.761 nan 8.310 nan 0.000 0.674 66 E N 1.582 121.782 120.200 -0.000 0.000 2.371 66 E HA 0.433 4.783 4.350 0.001 0.000 0.257 66 E C -0.032 176.559 176.600 -0.016 0.000 1.134 66 E CA -0.307 56.097 56.400 0.007 0.000 0.919 66 E CB 0.517 30.238 29.700 0.034 0.000 1.025 66 E HN 0.487 nan 8.360 nan 0.000 0.438 67 K N -0.020 120.370 120.400 -0.015 0.000 2.536 67 K HA 0.675 4.995 4.320 0.001 0.000 0.269 67 K C -1.543 175.032 176.600 -0.041 0.000 0.965 67 K CA -0.992 55.264 56.287 -0.052 0.000 0.860 67 K CB 2.154 34.618 32.500 -0.060 0.000 1.423 67 K HN 0.269 nan 8.250 nan 0.000 0.438 68 V N 1.397 121.254 119.914 -0.096 0.000 3.114 68 V HA 0.570 4.691 4.120 0.001 0.000 0.308 68 V C -1.931 174.096 176.094 -0.111 0.000 1.168 68 V CA -1.032 61.225 62.300 -0.072 0.000 1.015 68 V CB 2.203 34.005 31.823 -0.035 0.000 1.050 68 V HN 0.717 nan 8.190 nan 0.000 0.433 69 L N 6.345 127.533 121.223 -0.059 0.000 2.318 69 L HA 0.623 4.963 4.340 0.001 0.000 0.277 69 L C -0.242 176.575 176.870 -0.088 0.000 1.008 69 L CA -0.086 54.721 54.840 -0.056 0.000 0.846 69 L CB 1.268 43.334 42.059 0.013 0.000 1.220 69 L HN 0.801 nan 8.230 nan 0.000 0.423 70 M N 3.882 123.400 119.600 -0.137 0.000 2.537 70 M HA 0.816 5.296 4.480 0.001 0.000 0.324 70 M C -1.138 175.023 176.300 -0.232 0.000 1.187 70 M CA -0.478 54.737 55.300 -0.141 0.000 0.993 70 M CB 1.992 34.545 32.600 -0.077 0.000 1.666 70 M HN 0.561 nan 8.290 nan 0.000 0.461 71 A N 3.623 126.289 122.820 -0.256 0.000 2.260 71 A HA 0.627 4.948 4.320 0.001 0.000 0.314 71 A C -0.711 176.820 177.584 -0.088 0.000 1.257 71 A CA -0.675 51.156 52.037 -0.343 0.000 0.871 71 A CB 0.534 19.290 19.000 -0.408 0.000 1.166 71 A HN 0.714 nan 8.150 nan 0.000 0.522 72 V N 2.626 122.549 119.914 0.015 0.000 2.481 72 V HA 0.512 4.632 4.120 0.001 0.000 0.286 72 V C 0.407 176.647 176.094 0.242 0.000 1.042 72 V CA -0.291 62.098 62.300 0.148 0.000 0.928 72 V CB 1.404 33.359 31.823 0.221 0.000 0.986 72 V HN 0.922 nan 8.190 nan 0.000 0.462 73 S N 2.185 118.031 115.700 0.243 0.000 2.607 73 S HA 0.660 5.131 4.470 0.001 0.000 0.303 73 S C -0.699 174.124 174.600 0.372 0.000 1.086 73 S CA -0.630 57.736 58.200 0.277 0.000 0.995 73 S CB 1.874 65.172 63.200 0.163 0.000 1.084 73 S HN 0.898 nan 8.310 nan 0.000 0.507 74 C N 2.153 121.708 119.300 0.426 0.000 2.505 74 C HA 0.519 4.980 4.460 0.001 0.000 0.342 74 C C -0.438 174.765 174.990 0.356 0.000 1.121 74 C CA -0.670 58.606 59.018 0.429 0.000 1.306 74 C CB -0.154 28.017 27.740 0.718 0.000 1.897 74 C HN 1.011 nan 8.230 nan 0.000 0.446 75 D N 2.395 122.949 120.400 0.257 0.000 2.377 75 D HA 0.388 5.028 4.640 0.001 0.000 0.245 75 D C 0.696 177.204 176.300 0.347 0.000 1.196 75 D CA 0.577 54.721 54.000 0.240 0.000 0.962 75 D CB 1.407 42.298 40.800 0.152 0.000 1.127 75 D HN 0.759 nan 8.370 nan 0.000 0.471 76 T N -0.728 113.985 114.554 0.266 0.000 2.855 76 T HA 0.422 4.772 4.350 0.001 0.000 0.314 76 T C -0.009 174.916 174.700 0.375 0.000 1.077 76 T CA 0.118 62.365 62.100 0.244 0.000 1.095 76 T CB 0.022 68.974 68.868 0.140 0.000 0.987 76 T HN 0.402 nan 8.240 nan 0.000 0.546 77 F N -0.440 119.535 119.950 0.043 0.000 3.826 77 F HA 0.543 5.071 4.527 0.001 0.000 0.329 77 F C -1.283 174.522 175.800 0.008 0.000 1.070 77 F CA -1.254 56.738 58.000 -0.013 0.000 0.835 77 F CB 0.811 39.752 39.000 -0.097 0.000 1.686 77 F HN 0.547 nan 8.300 nan 0.000 0.499 78 N N 0.417 119.314 118.700 0.328 0.000 2.750 78 N HA 0.395 5.135 4.740 0.001 0.000 0.253 78 N C 0.482 176.091 175.510 0.165 0.000 1.408 78 N CA 0.356 53.471 53.050 0.108 0.000 0.780 78 N CB 1.335 39.877 38.487 0.092 0.000 1.191 78 N HN 1.031 nan 8.380 nan 0.000 0.511 79 A N 1.689 124.535 122.820 0.043 0.000 2.054 79 A HA -0.196 4.125 4.320 0.001 0.000 0.223 79 A C 2.067 179.708 177.584 0.095 0.000 1.169 79 A CA 2.107 54.234 52.037 0.152 0.000 0.655 79 A CB -0.492 18.597 19.000 0.148 0.000 0.812 79 A HN 0.613 nan 8.150 nan 0.000 0.462 80 A N -1.411 121.443 122.820 0.057 0.000 2.178 80 A HA 0.056 4.376 4.320 0.001 0.000 0.218 80 A C 1.962 179.569 177.584 0.039 0.000 1.157 80 A CA 2.284 54.345 52.037 0.039 0.000 0.689 80 A CB -0.521 18.493 19.000 0.022 0.000 0.787 80 A HN 0.794 nan 8.150 nan 0.000 0.465 81 T N -3.631 110.952 114.554 0.049 0.000 3.154 81 T HA 0.164 4.515 4.350 0.001 0.000 0.258 81 T C 0.483 175.195 174.700 0.020 0.000 0.899 81 T CA -0.191 61.928 62.100 0.032 0.000 0.908 81 T CB -0.009 68.876 68.868 0.028 0.000 1.260 81 T HN 0.449 nan 8.240 nan 0.000 0.521 82 E N 2.303 122.522 120.200 0.032 0.000 2.409 82 E HA 0.179 4.530 4.350 0.001 0.000 0.257 82 E C -0.588 175.967 176.600 -0.075 0.000 1.150 82 E CA -0.350 56.027 56.400 -0.038 0.000 0.942 82 E CB 0.494 30.140 29.700 -0.090 0.000 0.979 82 E HN 0.286 nan 8.360 nan 0.000 0.447 83 D N 0.801 121.135 120.400 -0.110 0.000 2.345 83 D HA 0.070 4.711 4.640 0.001 0.000 0.247 83 D C -0.063 176.163 176.300 -0.124 0.000 1.108 83 D CA 0.029 53.979 54.000 -0.083 0.000 0.894 83 D CB 0.821 41.586 40.800 -0.059 0.000 1.203 83 D HN 0.262 nan 8.370 nan 0.000 0.430 84 L N 1.919 123.125 121.223 -0.028 0.000 3.259 84 L HA 0.248 4.588 4.340 0.001 0.000 0.292 84 L C 1.310 178.299 176.870 0.197 0.000 1.219 84 L CA -0.335 54.558 54.840 0.089 0.000 1.035 84 L CB 0.035 42.133 42.059 0.065 0.000 1.424 84 L HN 0.315 nan 8.230 nan 0.000 0.603 85 N N -0.080 118.669 118.700 0.080 0.000 2.254 85 N HA 0.111 4.851 4.740 0.001 0.000 0.190 85 N C 0.195 175.718 175.510 0.021 0.000 1.107 85 N CA 0.082 53.164 53.050 0.053 0.000 0.869 85 N CB 0.319 38.827 38.487 0.035 0.000 0.983 85 N HN 0.278 nan 8.380 nan 0.000 0.487 86 N N 1.408 120.115 118.700 0.012 0.000 2.389 86 N HA 0.139 4.880 4.740 0.001 0.000 0.260 86 N C -1.110 174.381 175.510 -0.030 0.000 1.191 86 N CA 0.085 53.128 53.050 -0.013 0.000 0.885 86 N CB 0.636 39.113 38.487 -0.018 0.000 1.162 86 N HN 0.156 nan 8.380 nan 0.000 0.512 87 D N 0.478 120.853 120.400 -0.042 0.000 2.181 87 D HA 0.454 5.094 4.640 0.001 0.000 0.248 87 D C 0.125 176.363 176.300 -0.103 0.000 1.020 87 D CA 0.003 53.950 54.000 -0.088 0.000 0.891 87 D CB 1.944 42.669 40.800 -0.125 0.000 1.187 87 D HN -0.066 nan 8.370 nan 0.000 0.443 88 R N 0.723 121.171 120.500 -0.086 0.000 2.710 88 R HA 0.617 4.957 4.340 0.001 0.000 0.270 88 R C -1.427 174.850 176.300 -0.038 0.000 1.021 88 R CA -0.697 55.369 56.100 -0.057 0.000 0.889 88 R CB 1.823 32.105 30.300 -0.029 0.000 1.243 88 R HN 0.386 nan 8.270 nan 0.000 0.464 89 I N 1.530 122.089 120.570 -0.018 0.000 2.447 89 I HA 0.328 4.498 4.170 0.001 0.000 0.287 89 I C -0.858 175.273 176.117 0.024 0.000 1.023 89 I CA -0.680 60.621 61.300 0.002 0.000 1.083 89 I CB 1.853 39.856 38.000 0.005 0.000 1.245 89 I HN 0.533 nan 8.210 nan 0.000 0.434 90 C N 8.153 127.476 119.300 0.040 0.000 2.281 90 C HA 0.566 5.026 4.460 0.001 0.000 0.325 90 C C -0.063 174.996 174.990 0.114 0.000 1.282 90 C CA -0.458 58.603 59.018 0.072 0.000 1.640 90 C CB -0.107 27.672 27.740 0.065 0.000 2.288 90 C HN 0.512 nan 8.230 nan 0.000 0.507 91 I N 5.419 126.090 120.570 0.169 0.000 2.355 91 I HA 0.385 4.555 4.170 0.001 0.000 0.288 91 I C -0.093 176.312 176.117 0.480 0.000 0.999 91 I CA -0.082 61.373 61.300 0.258 0.000 1.163 91 I CB 1.342 39.427 38.000 0.143 0.000 1.316 91 I HN 0.659 nan 8.210 nan 0.000 0.454 92 E N 6.438 126.940 120.200 0.503 0.000 2.187 92 E HA 0.524 4.874 4.350 0.001 0.000 0.268 92 E C -1.570 175.573 176.600 0.905 0.000 0.896 92 E CA -0.663 56.082 56.400 0.576 0.000 0.766 92 E CB 2.120 32.012 29.700 0.320 0.000 1.142 92 E HN 0.548 nan 8.360 nan 0.000 0.408 93 W N 1.299 122.874 121.300 0.460 0.000 3.118 93 W HA 0.709 5.369 4.660 0.001 0.000 0.328 93 W C -1.205 175.445 176.519 0.218 0.000 1.239 93 W CA -0.787 56.836 57.345 0.463 0.000 1.176 93 W CB 1.310 30.983 29.460 0.355 0.000 1.433 93 W HN 0.368 nan 8.180 nan 0.000 0.562 94 T N 1.008 115.629 114.554 0.112 0.000 2.792 94 T HA 0.384 4.735 4.350 0.001 0.000 0.303 94 T C -1.039 173.599 174.700 -0.103 0.000 1.310 94 T CA -0.729 61.251 62.100 -0.199 0.000 1.007 94 T CB 0.955 69.537 68.868 -0.476 0.000 1.335 94 T HN 0.616 nan 8.240 nan 0.000 0.504 95 N N 1.070 119.680 118.700 -0.150 0.000 2.399 95 N HA 0.440 5.181 4.740 0.001 0.000 0.250 95 N C -0.203 175.116 175.510 -0.318 0.000 1.272 95 N CA -0.218 52.745 53.050 -0.146 0.000 0.928 95 N CB 0.497 38.920 38.487 -0.107 0.000 1.158 95 N HN 0.734 nan 8.380 nan 0.000 0.463 96 T N -2.146 112.202 114.554 -0.343 0.000 2.895 96 T HA 0.487 4.837 4.350 0.001 0.000 0.283 96 T C -2.608 171.879 174.700 -0.355 0.000 1.014 96 T CA -1.976 59.778 62.100 -0.577 0.000 1.037 96 T CB 1.130 69.585 68.868 -0.689 0.000 1.006 96 T HN 0.228 nan 8.240 nan 0.000 0.468 97 P HA 0.088 nan 4.420 nan 0.000 0.261 97 P C 0.550 177.801 177.300 -0.081 0.000 1.173 97 P CA 0.047 63.069 63.100 -0.130 0.000 0.760 97 P CB 0.342 32.047 31.700 0.009 0.000 0.783 98 D N 2.075 122.443 120.400 -0.053 0.000 2.382 98 D HA -0.187 4.453 4.640 0.001 0.000 0.194 98 D C 1.174 177.463 176.300 -0.019 0.000 1.026 98 D CA 2.148 56.128 54.000 -0.034 0.000 0.913 98 D CB -0.319 40.468 40.800 -0.022 0.000 0.894 98 D HN 0.608 nan 8.370 nan 0.000 0.453 99 G N -0.753 108.046 108.800 -0.001 0.000 3.712 99 G HA2 0.569 4.530 3.960 0.001 0.000 0.327 99 G HA3 0.569 4.530 3.960 0.001 0.000 0.327 99 G C -0.780 174.143 174.900 0.039 0.000 1.566 99 G CA 0.139 45.247 45.100 0.014 0.000 0.953 99 G HN 0.326 nan 8.290 nan 0.000 0.488 100 A N 0.873 123.713 122.820 0.033 0.000 2.311 100 A HA 0.950 5.271 4.320 0.001 0.000 0.334 100 A C 0.322 177.969 177.584 0.105 0.000 1.139 100 A CA -0.240 51.853 52.037 0.093 0.000 0.830 100 A CB 1.509 20.545 19.000 0.060 0.000 1.234 100 A HN 1.572 nan 8.150 nan 0.000 0.483 101 A N 0.952 123.872 122.820 0.167 0.000 2.290 101 A HA 0.531 4.852 4.320 0.001 0.000 0.310 101 A C 0.115 177.811 177.584 0.187 0.000 1.202 101 A CA -0.600 51.520 52.037 0.140 0.000 0.837 101 A CB 0.043 19.108 19.000 0.109 0.000 1.139 101 A HN 0.737 nan 8.150 nan 0.000 0.509 102 K N 1.895 122.377 120.400 0.136 0.000 2.046 102 K HA 0.051 4.372 4.320 0.001 0.000 0.248 102 K C -0.256 176.444 176.600 0.165 0.000 1.123 102 K CA 0.784 57.161 56.287 0.151 0.000 1.145 102 K CB -0.348 32.217 32.500 0.108 0.000 1.028 102 K HN 0.705 nan 8.250 nan 0.000 0.354 103 Q N 3.217 123.164 119.800 0.245 0.000 2.520 103 Q HA 0.053 4.394 4.340 0.001 0.000 0.237 103 Q C -1.502 174.659 176.000 0.268 0.000 0.875 103 Q CA -0.618 55.302 55.803 0.196 0.000 1.028 103 Q CB 0.582 29.374 28.738 0.089 0.000 1.534 103 Q HN 0.403 nan 8.270 nan 0.000 0.471 104 F N 3.530 123.539 119.950 0.098 0.000 2.608 104 F HA 0.198 4.726 4.527 0.001 0.000 0.380 104 F C -0.280 175.314 175.800 -0.344 0.000 1.083 104 F CA 0.807 58.867 58.000 0.100 0.000 1.266 104 F CB 0.452 39.451 39.000 -0.001 0.000 1.076 104 F HN 0.405 nan 8.300 nan 0.000 0.574 105 R N 6.057 125.359 120.500 -1.995 0.000 2.412 105 R HA 0.162 4.503 4.340 0.001 0.000 0.304 105 R C 1.125 176.514 176.300 -1.518 0.000 1.066 105 R CA -0.766 54.259 56.100 -1.792 0.000 0.923 105 R CB 1.324 30.459 30.300 -1.942 0.000 1.156 105 R HN 0.811 nan 8.270 nan 0.000 0.513 106 R N 2.469 122.473 120.500 -0.827 0.000 2.165 106 R HA -0.283 4.057 4.340 0.001 0.000 0.254 106 R C 0.645 176.875 176.300 -0.116 0.000 1.153 106 R CA 2.467 58.392 56.100 -0.290 0.000 0.971 106 R CB -0.030 30.222 30.300 -0.080 0.000 0.878 106 R HN 0.564 nan 8.270 nan 0.000 0.449 107 E N -0.171 119.859 120.200 -0.284 0.000 2.108 107 E HA -0.238 4.113 4.350 0.001 0.000 0.203 107 E C 1.700 178.303 176.600 0.005 0.000 1.022 107 E CA 1.902 58.204 56.400 -0.164 0.000 0.823 107 E CB -0.514 29.026 29.700 -0.266 0.000 0.744 107 E HN 0.458 nan 8.360 nan 0.000 0.456 108 W N -0.302 120.940 121.300 -0.097 0.000 2.303 108 W HA -0.211 4.449 4.660 0.001 0.000 0.287 108 W C 1.855 178.244 176.519 -0.218 0.000 1.213 108 W CA 0.921 58.163 57.345 -0.171 0.000 1.203 108 W CB -1.035 28.267 29.460 -0.263 0.000 1.136 108 W HN 0.149 nan 8.180 nan 0.000 0.547 109 F N -0.444 119.606 119.950 0.167 0.000 2.220 109 F HA -0.088 4.440 4.527 0.001 0.000 0.290 109 F C 2.546 178.387 175.800 0.068 0.000 1.080 109 F CA 1.239 59.313 58.000 0.124 0.000 1.318 109 F CB -1.246 37.843 39.000 0.149 0.000 1.063 109 F HN -0.181 nan 8.300 nan 0.000 0.498 110 Q N 0.544 120.474 119.800 0.216 0.000 2.112 110 Q HA -0.073 4.267 4.340 0.001 0.000 0.206 110 Q C 1.796 177.835 176.000 0.065 0.000 0.987 110 Q CA 1.011 56.880 55.803 0.110 0.000 0.858 110 Q CB -0.802 27.974 28.738 0.062 0.000 0.905 110 Q HN 0.429 nan 8.270 nan 0.000 0.420 111 G N 0.599 109.433 108.800 0.056 0.000 2.492 111 G HA2 -0.147 3.814 3.960 0.001 0.000 0.308 111 G HA3 -0.147 3.814 3.960 0.001 0.000 0.308 111 G C -0.767 174.142 174.900 0.014 0.000 1.323 111 G CA -0.301 44.818 45.100 0.032 0.000 1.132 111 G HN 0.145 nan 8.290 nan 0.000 0.630 112 D N -0.264 120.137 120.400 0.003 0.000 2.456 112 D HA 0.548 5.189 4.640 0.001 0.000 0.219 112 D C 0.562 176.846 176.300 -0.027 0.000 1.126 112 D CA 1.147 55.142 54.000 -0.009 0.000 0.890 112 D CB 0.392 41.188 40.800 -0.008 0.000 1.025 112 D HN 0.722 nan 8.370 nan 0.000 0.511 113 G N 1.321 110.099 108.800 -0.037 0.000 2.325 113 G HA2 0.206 4.166 3.960 0.001 0.000 0.295 113 G HA3 0.206 4.166 3.960 0.001 0.000 0.295 113 G C -1.179 173.677 174.900 -0.073 0.000 1.274 113 G CA -0.904 44.159 45.100 -0.061 0.000 0.857 113 G HN 0.292 nan 8.290 nan 0.000 0.499 114 M N 0.349 119.888 119.600 -0.102 0.000 2.277 114 M HA 0.661 5.142 4.480 0.001 0.000 0.350 114 M C -0.728 175.471 176.300 -0.170 0.000 1.180 114 M CA -0.629 54.601 55.300 -0.118 0.000 1.103 114 M CB 1.806 34.336 32.600 -0.118 0.000 1.577 114 M HN 0.306 nan 8.290 nan 0.000 0.459 115 V N 4.381 124.203 119.914 -0.153 0.000 2.577 115 V HA 0.504 4.624 4.120 0.001 0.000 0.303 115 V C -0.735 175.204 176.094 -0.257 0.000 1.042 115 V CA -0.638 61.559 62.300 -0.172 0.000 0.872 115 V CB 2.250 34.073 31.823 0.001 0.000 0.998 115 V HN 0.799 nan 8.190 nan 0.000 0.423 116 R N 3.981 124.153 120.500 -0.547 0.000 2.540 116 R HA 0.747 5.087 4.340 0.001 0.000 0.287 116 R C -0.562 175.303 176.300 -0.724 0.000 0.980 116 R CA -0.630 54.956 56.100 -0.857 0.000 0.966 116 R CB 1.484 30.704 30.300 -1.800 0.000 1.106 116 R HN 0.663 nan 8.270 nan 0.000 0.480 117 R N 1.655 121.947 120.500 -0.346 0.000 2.837 117 R HA 0.456 4.796 4.340 0.001 0.000 0.271 117 R C -1.125 175.367 176.300 0.320 0.000 0.993 117 R CA -1.028 55.119 56.100 0.079 0.000 0.931 117 R CB 2.347 32.697 30.300 0.083 0.000 1.206 117 R HN 0.354 nan 8.270 nan 0.000 0.474 118 K N 1.317 121.967 120.400 0.417 0.000 2.535 118 K HA 0.309 4.629 4.320 0.001 0.000 0.251 118 K C -1.456 175.239 176.600 0.159 0.000 0.942 118 K CA -0.649 55.808 56.287 0.283 0.000 0.798 118 K CB 1.652 34.314 32.500 0.269 0.000 1.267 118 K HN 0.522 nan 8.250 nan 0.000 0.434 119 N N 4.225 122.983 118.700 0.098 0.000 2.400 119 N HA 0.383 5.124 4.740 0.001 0.000 0.288 119 N C -1.092 174.434 175.510 0.026 0.000 1.024 119 N CA -0.427 52.657 53.050 0.056 0.000 0.894 119 N CB 1.529 40.041 38.487 0.043 0.000 1.173 119 N HN 0.434 nan 8.380 nan 0.000 0.487 120 L N 3.980 125.209 121.223 0.010 0.000 2.345 120 L HA 0.421 4.762 4.340 0.001 0.000 0.274 120 L C -2.377 174.481 176.870 -0.020 0.000 0.999 120 L CA -1.738 53.097 54.840 -0.009 0.000 0.849 120 L CB 2.069 44.119 42.059 -0.015 0.000 1.220 120 L HN 0.181 nan 8.230 nan 0.000 0.422 121 P HA 0.299 nan 4.420 nan 0.000 0.282 121 P C -0.659 176.589 177.300 -0.085 0.000 1.249 121 P CA -0.570 62.498 63.100 -0.053 0.000 0.806 121 P CB 1.495 33.171 31.700 -0.040 0.000 0.984 122 I N 1.953 122.426 120.570 -0.162 0.000 2.342 122 I HA 0.232 4.402 4.170 0.001 0.000 0.291 122 I C 0.820 176.730 176.117 -0.345 0.000 1.010 122 I CA -0.424 60.700 61.300 -0.293 0.000 1.308 122 I CB 0.007 37.652 38.000 -0.591 0.000 1.400 122 I HN 0.315 nan 8.210 nan 0.000 0.488 123 E N 5.508 125.565 120.200 -0.238 0.000 2.113 123 E HA 0.301 4.651 4.350 0.001 0.000 0.273 123 E C -1.473 175.059 176.600 -0.114 0.000 0.924 123 E CA -0.663 55.656 56.400 -0.135 0.000 0.764 123 E CB 0.809 30.497 29.700 -0.020 0.000 1.104 123 E HN 0.330 nan 8.360 nan 0.000 0.406 124 Y N 2.813 123.170 120.300 0.095 0.000 2.404 124 Y HA 0.179 4.729 4.550 0.001 0.000 0.344 124 Y C 0.401 176.446 175.900 0.241 0.000 0.995 124 Y CA -0.622 57.595 58.100 0.195 0.000 1.201 124 Y CB 0.585 39.128 38.460 0.138 0.000 1.151 124 Y HN 0.397 nan 8.280 nan 0.000 0.517 125 N N 4.446 123.416 118.700 0.451 0.000 2.457 125 N HA 0.374 5.114 4.740 0.001 0.000 0.250 125 N C -1.076 174.555 175.510 0.202 0.000 0.982 125 N CA -0.205 53.002 53.050 0.262 0.000 0.941 125 N CB 0.470 39.065 38.487 0.179 0.000 1.120 125 N HN 0.590 nan 8.380 nan 0.000 0.505 126 L N 0.000 121.306 121.223 0.138 0.000 2.949 126 L HA 0.000 4.340 4.340 0.001 0.000 0.249 126 L CA 0.000 54.866 54.840 0.044 0.000 0.813 126 L CB 0.000 42.106 42.059 0.078 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502