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_C 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 -0.060 0.000 0.593 4 V N 0.778 120.662 119.914 -0.050 0.000 2.555 4 V HA 0.833 4.953 4.120 0.000 0.000 0.302 4 V C -3.009 173.054 176.094 -0.052 0.000 1.038 4 V CA -2.352 59.923 62.300 -0.042 0.000 0.887 4 V CB 1.086 32.891 31.823 -0.031 0.000 0.991 4 V HN 0.771 nan 8.190 nan 0.000 0.434 5 P HA 0.227 nan 4.420 nan 0.000 0.264 5 P C -2.666 174.607 177.300 -0.046 0.000 1.179 5 P CA -0.385 62.679 63.100 -0.060 0.000 0.763 5 P CB -0.444 31.230 31.700 -0.042 0.000 0.806 6 P HA 0.205 nan 4.420 nan 0.000 0.276 6 P C 0.489 177.848 177.300 0.099 0.000 1.252 6 P CA -0.064 63.029 63.100 -0.011 0.000 0.802 6 P CB 0.484 32.114 31.700 -0.117 0.000 1.035 7 G N 0.349 109.269 108.800 0.200 0.000 2.562 7 G HA2 0.385 4.345 3.960 0.000 0.000 0.275 7 G HA3 0.385 4.345 3.960 0.000 0.000 0.275 7 G C -0.756 174.384 174.900 0.401 0.000 1.196 7 G CA -0.523 44.708 45.100 0.218 0.000 0.908 7 G HN 0.493 nan 8.290 nan 0.000 0.524 8 D N -1.131 119.422 120.400 0.256 0.000 2.348 8 D HA 0.473 5.114 4.640 0.000 0.000 0.249 8 D C 0.531 176.841 176.300 0.016 0.000 1.110 8 D CA -0.424 53.731 54.000 0.259 0.000 0.967 8 D CB 1.206 42.111 40.800 0.175 0.000 1.139 8 D HN 0.510 nan 8.370 nan 0.000 0.466 9 I N -2.719 117.729 120.570 -0.204 0.000 2.957 9 I HA 0.549 4.719 4.170 0.000 0.000 0.310 9 I C -0.674 175.287 176.117 -0.260 0.000 1.063 9 I CA -1.184 59.888 61.300 -0.380 0.000 1.033 9 I CB 1.645 39.178 38.000 -0.778 0.000 1.230 9 I HN 0.027 nan 8.210 nan 0.000 0.447 10 N N 1.637 120.197 118.700 -0.233 0.000 2.321 10 N HA 0.593 5.333 4.740 0.000 0.000 0.299 10 N C -1.073 174.327 175.510 -0.183 0.000 1.048 10 N CA -0.365 52.586 53.050 -0.164 0.000 0.836 10 N CB 2.327 40.749 38.487 -0.109 0.000 1.269 10 N HN 0.866 nan 8.380 nan 0.000 0.486 11 T N -1.127 113.341 114.554 -0.142 0.000 2.908 11 T HA 0.566 4.916 4.350 0.000 0.000 0.290 11 T C -0.524 174.122 174.700 -0.090 0.000 1.034 11 T CA -0.885 61.134 62.100 -0.135 0.000 1.010 11 T CB 2.010 70.793 68.868 -0.142 0.000 1.068 11 T HN 0.264 nan 8.240 nan 0.000 0.481 12 Q N 1.782 121.532 119.800 -0.084 0.000 2.303 12 Q HA 0.370 4.710 4.340 0.000 0.000 0.267 12 Q C -2.636 173.338 176.000 -0.043 0.000 1.011 12 Q CA -2.078 53.693 55.803 -0.055 0.000 0.740 12 Q CB 2.480 31.189 28.738 -0.047 0.000 1.250 12 Q HN 0.479 nan 8.270 nan 0.000 0.458 13 P HA 0.019 nan 4.420 nan 0.000 0.280 13 P C 0.227 177.501 177.300 -0.044 0.000 1.278 13 P CA -0.045 63.035 63.100 -0.034 0.000 0.787 13 P CB 0.558 32.240 31.700 -0.030 0.000 1.163 14 G N -1.787 106.991 108.800 -0.036 0.000 4.543 14 G HA2 0.351 4.311 3.960 0.000 0.000 0.286 14 G HA3 0.351 4.311 3.960 0.000 0.000 0.286 14 G C 0.353 175.238 174.900 -0.024 0.000 1.112 14 G CA 0.016 45.094 45.100 -0.037 0.000 0.870 14 G HN 0.419 nan 8.290 nan 0.000 0.540 15 S N -0.823 114.864 115.700 -0.021 0.000 2.126 15 S HA 0.187 4.657 4.470 0.000 0.000 0.242 15 S C 0.322 174.914 174.600 -0.014 0.000 0.898 15 S CA 0.391 58.583 58.200 -0.013 0.000 1.395 15 S CB 0.455 63.650 63.200 -0.008 0.000 0.966 15 S HN 0.703 nan 8.310 nan 0.000 0.435 16 K N 0.146 120.533 120.400 -0.020 0.000 2.644 16 K HA 0.637 4.957 4.320 0.000 0.000 0.284 16 K C -1.874 174.706 176.600 -0.033 0.000 1.023 16 K CA -0.920 55.352 56.287 -0.025 0.000 0.809 16 K CB 0.984 33.470 32.500 -0.023 0.000 1.504 16 K HN 0.072 nan 8.250 nan 0.000 0.365 17 I N 1.694 122.242 120.570 -0.037 0.000 2.649 17 I HA 0.296 4.466 4.170 0.000 0.000 0.289 17 I C -1.724 174.358 176.117 -0.059 0.000 1.222 17 I CA -0.669 60.592 61.300 -0.065 0.000 1.046 17 I CB 2.169 40.137 38.000 -0.052 0.000 1.272 17 I HN 0.562 nan 8.210 nan 0.000 0.425 18 V N 7.620 127.458 119.914 -0.127 0.000 2.427 18 V HA 0.469 4.590 4.120 0.000 0.000 0.286 18 V C -0.615 175.383 176.094 -0.160 0.000 1.034 18 V CA -0.463 61.809 62.300 -0.045 0.000 0.893 18 V CB 1.500 33.334 31.823 0.019 0.000 0.982 18 V HN 0.444 nan 8.190 nan 0.000 0.452 19 F N 3.219 123.070 119.950 -0.166 0.000 2.411 19 F HA 0.482 5.009 4.527 0.000 0.000 0.352 19 F C 0.624 176.641 175.800 0.362 0.000 1.123 19 F CA -0.879 57.154 58.000 0.055 0.000 1.044 19 F CB 1.137 40.195 39.000 0.096 0.000 1.135 19 F HN 0.433 nan 8.300 nan 0.000 0.461 20 N N 2.181 121.163 118.700 0.470 0.000 2.479 20 N HA 0.548 5.288 4.740 0.000 0.000 0.285 20 N C -0.019 175.514 175.510 0.037 0.000 1.075 20 N CA -0.353 52.833 53.050 0.227 0.000 0.967 20 N CB 2.013 40.543 38.487 0.071 0.000 1.137 20 N HN 0.660 nan 8.380 nan 0.000 0.472 21 A N 2.816 125.407 122.820 -0.382 0.000 2.346 21 A HA 0.375 4.695 4.320 0.000 0.000 0.255 21 A C -1.871 175.452 177.584 -0.435 0.000 1.113 21 A CA -0.617 50.833 52.037 -0.978 0.000 0.798 21 A CB -0.656 17.801 19.000 -0.905 0.000 1.073 21 A HN 0.506 nan 8.150 nan 0.000 0.502 22 P HA 0.333 nan 4.420 nan 0.000 0.279 22 P C -1.421 175.619 177.300 -0.433 0.000 1.252 22 P CA -0.065 62.745 63.100 -0.484 0.000 0.811 22 P CB 0.294 31.856 31.700 -0.231 0.000 1.035 23 Y N 0.792 120.995 120.300 -0.162 0.000 2.827 23 Y HA 0.233 4.783 4.550 0.000 0.000 0.373 23 Y C 0.061 175.854 175.900 -0.178 0.000 1.198 23 Y CA -0.754 57.208 58.100 -0.229 0.000 1.589 23 Y CB -0.749 37.282 38.460 -0.714 0.000 1.682 23 Y HN 0.320 nan 8.280 nan 0.000 0.506 24 D N -2.499 117.926 120.400 0.042 0.000 2.673 24 D HA 0.214 4.855 4.640 0.000 0.000 0.278 24 D C -0.654 175.689 176.300 0.070 0.000 1.393 24 D CA -0.111 53.910 54.000 0.035 0.000 0.805 24 D CB 0.736 41.533 40.800 -0.004 0.000 1.110 24 D HN -0.013 nan 8.370 nan 0.000 0.476 25 D N 0.799 121.274 120.400 0.125 0.000 2.769 25 D HA 0.063 4.703 4.640 0.000 0.000 0.219 25 D C -1.125 175.298 176.300 0.205 0.000 1.245 25 D CA -0.676 53.406 54.000 0.138 0.000 0.801 25 D CB 2.020 42.889 40.800 0.114 0.000 1.598 25 D HN 0.012 nan 8.370 nan 0.000 0.485 26 K N 2.581 123.085 120.400 0.173 0.000 2.395 26 K HA 0.011 4.331 4.320 0.000 0.000 0.283 26 K C -0.801 175.927 176.600 0.214 0.000 1.068 26 K CA 0.120 56.527 56.287 0.200 0.000 1.039 26 K CB 0.105 32.687 32.500 0.136 0.000 0.924 26 K HN 0.383 nan 8.250 nan 0.000 0.468 27 H N 2.069 121.267 119.070 0.213 0.000 2.472 27 H HA 0.248 4.804 4.556 0.000 0.000 0.335 27 H C -0.967 174.438 175.328 0.127 0.000 1.136 27 H CA 0.021 56.145 56.048 0.127 0.000 1.264 27 H CB 1.592 31.440 29.762 0.144 0.000 1.486 27 H HN 0.547 nan 8.280 nan 0.000 0.517 28 T N 5.417 119.686 114.554 -0.474 0.000 2.912 28 T HA 0.226 4.576 4.350 0.000 0.000 0.326 28 T C -0.938 173.677 174.700 -0.142 0.000 1.080 28 T CA -0.465 61.549 62.100 -0.144 0.000 1.000 28 T CB -0.431 68.385 68.868 -0.085 0.000 1.008 28 T HN 0.349 nan 8.240 nan 0.000 0.473 29 Y N 1.582 121.910 120.300 0.046 0.000 2.408 29 Y HA 0.591 5.141 4.550 0.000 0.000 0.324 29 Y C 0.869 176.978 175.900 0.349 0.000 1.302 29 Y CA -0.739 57.415 58.100 0.091 0.000 1.384 29 Y CB 0.745 39.104 38.460 -0.168 0.000 1.367 29 Y HN 0.529 nan 8.280 nan 0.000 0.525 30 H N -0.313 118.818 119.070 0.101 0.000 2.797 30 H HA 0.683 5.239 4.556 0.000 0.000 0.372 30 H C -1.051 174.276 175.328 -0.001 0.000 1.168 30 H CA -1.151 54.913 56.048 0.026 0.000 1.163 30 H CB 1.500 31.258 29.762 -0.007 0.000 1.778 30 H HN 0.413 nan 8.280 nan 0.000 0.551 31 I N 0.625 121.230 120.570 0.058 0.000 2.686 31 I HA 0.321 4.491 4.170 0.000 0.000 0.295 31 I C -0.601 175.473 176.117 -0.072 0.000 1.114 31 I CA -0.900 60.386 61.300 -0.023 0.000 1.038 31 I CB 2.557 40.511 38.000 -0.076 0.000 1.238 31 I HN 0.161 nan 8.210 nan 0.000 0.420 32 K N 5.561 125.909 120.400 -0.088 0.000 2.265 32 K HA 0.639 4.960 4.320 0.000 0.000 0.267 32 K C -1.214 175.272 176.600 -0.191 0.000 0.994 32 K CA -0.578 55.638 56.287 -0.118 0.000 0.860 32 K CB 1.387 33.840 32.500 -0.078 0.000 1.099 32 K HN 0.466 nan 8.250 nan 0.000 0.448 33 I N 2.193 122.598 120.570 -0.276 0.000 2.359 33 I HA 0.220 4.390 4.170 0.000 0.000 0.294 33 I C 0.139 176.079 176.117 -0.294 0.000 0.987 33 I CA -0.393 60.682 61.300 -0.375 0.000 1.225 33 I CB 2.016 39.635 38.000 -0.634 0.000 1.366 33 I HN 0.374 nan 8.210 nan 0.000 0.466 34 T N 4.367 118.760 114.554 -0.268 0.000 2.879 34 T HA 0.232 4.582 4.350 0.000 0.000 0.290 34 T C -0.368 174.218 174.700 -0.191 0.000 0.993 34 T CA -0.603 61.384 62.100 -0.189 0.000 0.975 34 T CB 0.936 69.727 68.868 -0.128 0.000 0.981 34 T HN 0.460 nan 8.240 nan 0.000 0.439 35 N N 2.921 121.541 118.700 -0.133 0.000 2.466 35 N HA 0.252 4.993 4.740 0.000 0.000 0.263 35 N C 0.975 176.450 175.510 -0.059 0.000 1.178 35 N CA -0.381 52.610 53.050 -0.098 0.000 0.983 35 N CB 0.721 39.190 38.487 -0.031 0.000 1.331 35 N HN 0.703 nan 8.380 nan 0.000 0.500 36 A N 2.599 125.379 122.820 -0.066 0.000 2.119 36 A HA 0.182 4.502 4.320 0.000 0.000 0.217 36 A C 1.261 178.848 177.584 0.005 0.000 1.153 36 A CA 0.611 52.631 52.037 -0.028 0.000 0.692 36 A CB -0.566 18.419 19.000 -0.025 0.000 0.799 36 A HN 0.589 nan 8.150 nan 0.000 0.458 37 G N -1.858 106.956 108.800 0.024 0.000 2.683 37 G HA2 0.371 4.331 3.960 0.000 0.000 0.260 37 G HA3 0.371 4.331 3.960 0.000 0.000 0.260 37 G C 0.964 175.884 174.900 0.034 0.000 1.238 37 G CA 0.075 45.206 45.100 0.052 0.000 0.934 37 G HN 0.445 nan 8.290 nan 0.000 0.534 38 G N -1.219 107.601 108.800 0.034 0.000 2.656 38 G HA2 0.173 4.134 3.960 0.000 0.000 0.211 38 G HA3 0.173 4.134 3.960 0.000 0.000 0.211 38 G C 0.896 175.806 174.900 0.017 0.000 1.137 38 G CA -0.139 44.974 45.100 0.021 0.000 0.802 38 G HN 0.553 nan 8.290 nan 0.000 0.527 39 R N -0.398 120.115 120.500 0.021 0.000 2.856 39 R HA 0.554 4.894 4.340 0.000 0.000 0.258 39 R C 0.030 176.339 176.300 0.016 0.000 1.066 39 R CA -0.933 55.172 56.100 0.008 0.000 1.045 39 R CB 1.362 31.657 30.300 -0.009 0.000 1.178 39 R HN -0.038 nan 8.270 nan 0.000 0.499 40 R N 0.769 121.266 120.500 -0.005 0.000 2.905 40 R HA 0.148 4.488 4.340 0.000 0.000 0.273 40 R C 0.114 176.421 176.300 0.012 0.000 1.033 40 R CA 0.570 56.670 56.100 0.000 0.000 1.182 40 R CB 0.223 30.499 30.300 -0.040 0.000 1.097 40 R HN 0.597 nan 8.270 nan 0.000 0.504 41 I N -3.240 117.364 120.570 0.057 0.000 3.004 41 I HA 0.600 4.770 4.170 0.000 0.000 0.305 41 I C -0.777 175.451 176.117 0.186 0.000 1.312 41 I CA -1.002 60.378 61.300 0.134 0.000 0.992 41 I CB 2.499 40.682 38.000 0.304 0.000 1.282 41 I HN 0.564 nan 8.210 nan 0.000 0.449 42 G N 3.517 112.476 108.800 0.265 0.000 2.530 42 G HA2 0.679 4.639 3.960 0.000 0.000 0.316 42 G HA3 0.679 4.639 3.960 0.000 0.000 0.316 42 G C -1.582 173.756 174.900 0.729 0.000 1.298 42 G CA -0.594 44.789 45.100 0.472 0.000 0.948 42 G HN 0.905 nan 8.290 nan 0.000 0.486 43 W N 0.914 122.499 121.300 0.474 0.000 3.033 43 W HA 0.821 5.481 4.660 0.000 0.000 0.336 43 W C -0.980 175.496 176.519 -0.071 0.000 1.173 43 W CA -1.653 55.898 57.345 0.342 0.000 1.185 43 W CB 1.586 31.151 29.460 0.176 0.000 1.425 43 W HN 0.970 nan 8.180 nan 0.000 0.536 44 A N 3.243 126.169 122.820 0.177 0.000 2.572 44 A HA 0.730 5.050 4.320 0.000 0.000 0.295 44 A C -1.755 175.914 177.584 0.141 0.000 1.072 44 A CA -0.797 51.176 52.037 -0.107 0.000 0.691 44 A CB 1.822 20.417 19.000 -0.676 0.000 1.291 44 A HN 0.480 nan 8.150 nan 0.000 0.404 45 I N 1.129 121.773 120.570 0.124 0.000 2.460 45 I HA 0.523 4.693 4.170 0.000 0.000 0.298 45 I C 0.120 176.262 176.117 0.041 0.000 0.989 45 I CA -0.336 61.039 61.300 0.126 0.000 1.173 45 I CB 1.578 39.678 38.000 0.167 0.000 1.338 45 I HN 0.712 nan 8.210 nan 0.000 0.456 46 K N 3.404 123.828 120.400 0.041 0.000 2.482 46 K HA 0.511 4.832 4.320 0.000 0.000 0.251 46 K C -0.376 176.233 176.600 0.015 0.000 0.936 46 K CA -0.385 55.912 56.287 0.016 0.000 0.791 46 K CB 2.354 34.859 32.500 0.008 0.000 1.213 46 K HN 0.842 nan 8.250 nan 0.000 0.428 47 T N -1.122 113.433 114.554 0.002 0.000 2.889 47 T HA 0.341 4.691 4.350 0.000 0.000 0.278 47 T C 0.612 175.300 174.700 -0.021 0.000 0.995 47 T CA -0.355 61.739 62.100 -0.010 0.000 0.966 47 T CB 1.428 70.288 68.868 -0.013 0.000 1.237 47 T HN 0.428 nan 8.240 nan 0.000 0.591 48 T N 0.849 115.381 114.554 -0.037 0.000 3.044 48 T HA 0.349 4.699 4.350 0.000 0.000 0.260 48 T C 0.326 174.995 174.700 -0.053 0.000 1.019 48 T CA -0.336 61.739 62.100 -0.041 0.000 0.921 48 T CB -0.224 68.617 68.868 -0.044 0.000 1.053 48 T HN 0.612 nan 8.240 nan 0.000 0.533 49 N N 1.463 120.127 118.700 -0.059 0.000 2.722 49 N HA 0.211 4.951 4.740 0.000 0.000 0.242 49 N C 0.943 176.419 175.510 -0.056 0.000 1.398 49 N CA -0.083 52.924 53.050 -0.073 0.000 0.755 49 N CB 0.696 39.115 38.487 -0.115 0.000 1.268 49 N HN 0.059 nan 8.380 nan 0.000 0.522 50 M N 0.233 119.810 119.600 -0.039 0.000 2.260 50 M HA -0.146 4.334 4.480 0.000 0.000 0.261 50 M C 1.594 177.879 176.300 -0.025 0.000 1.066 50 M CA 1.298 56.583 55.300 -0.025 0.000 1.082 50 M CB -0.367 32.222 32.600 -0.019 0.000 1.388 50 M HN 0.311 nan 8.290 nan 0.000 0.419 51 R N -0.114 120.363 120.500 -0.039 0.000 2.062 51 R HA -0.076 4.264 4.340 0.000 0.000 0.231 51 R C 2.514 178.790 176.300 -0.040 0.000 1.136 51 R CA 1.295 57.372 56.100 -0.038 0.000 0.948 51 R CB -0.299 29.972 30.300 -0.048 0.000 0.845 51 R HN 0.390 nan 8.270 nan 0.000 0.430 52 R N 0.466 120.919 120.500 -0.078 0.000 2.064 52 R HA 0.113 4.453 4.340 0.000 0.000 0.221 52 R C 0.723 177.004 176.300 -0.031 0.000 1.136 52 R CA 0.433 56.476 56.100 -0.095 0.000 0.980 52 R CB 0.111 30.265 30.300 -0.244 0.000 0.876 52 R HN -0.003 nan 8.270 nan 0.000 0.437 53 L N -0.427 120.772 121.223 -0.040 0.000 2.469 53 L HA 0.535 4.875 4.340 0.000 0.000 0.253 53 L C 0.329 177.221 176.870 0.037 0.000 1.143 53 L CA -0.670 54.179 54.840 0.014 0.000 0.804 53 L CB 1.210 43.260 42.059 -0.014 0.000 1.214 53 L HN 0.264 nan 8.230 nan 0.000 0.476 54 G N -0.255 108.586 108.800 0.068 0.000 2.755 54 G HA2 0.569 4.529 3.960 0.000 0.000 0.297 54 G HA3 0.569 4.529 3.960 0.000 0.000 0.297 54 G C -1.555 173.381 174.900 0.060 0.000 1.441 54 G CA -0.314 44.819 45.100 0.055 0.000 0.964 54 G HN 0.338 nan 8.290 nan 0.000 0.540 55 V N 0.575 120.514 119.914 0.042 0.000 3.046 55 V HA 0.929 5.049 4.120 0.000 0.000 0.316 55 V C -0.916 175.197 176.094 0.032 0.000 1.104 55 V CA -0.709 61.616 62.300 0.041 0.000 1.006 55 V CB 2.324 34.178 31.823 0.052 0.000 1.058 55 V HN 0.964 nan 8.190 nan 0.000 0.440 56 D N 1.113 121.532 120.400 0.031 0.000 2.334 56 D HA 0.281 4.921 4.640 0.000 0.000 0.182 56 D C -3.190 173.129 176.300 0.033 0.000 1.157 56 D CA -0.514 53.505 54.000 0.030 0.000 0.807 56 D CB 2.133 42.940 40.800 0.011 0.000 2.649 56 D HN 0.340 nan 8.370 nan 0.000 0.494 57 P HA 0.367 nan 4.420 nan 0.000 0.277 57 P C -2.209 175.187 177.300 0.162 0.000 1.240 57 P CA -1.330 61.831 63.100 0.102 0.000 0.798 57 P CB 0.781 32.555 31.700 0.123 0.000 0.979 58 P HA 0.035 nan 4.420 nan 0.000 0.240 58 P C -0.215 176.957 177.300 -0.214 0.000 1.190 58 P CA 0.710 63.807 63.100 -0.003 0.000 0.781 58 P CB 0.233 31.895 31.700 -0.062 0.000 0.931 59 S N -2.789 112.522 115.700 -0.647 0.000 2.565 59 S HA 0.726 5.196 4.470 0.000 0.000 0.274 59 S C -0.529 173.030 174.600 -1.736 0.000 1.144 59 S CA -0.317 56.930 58.200 -1.588 0.000 0.849 59 S CB 1.618 63.993 63.200 -1.375 0.000 1.103 59 S HN 0.249 nan 8.310 nan 0.000 0.455 60 G N -0.169 107.200 108.800 -2.385 0.000 2.489 60 G HA2 0.602 4.562 3.960 0.000 0.000 0.305 60 G HA3 0.602 4.562 3.960 0.000 0.000 0.305 60 G C -1.983 172.579 174.900 -0.564 0.000 1.311 60 G CA -0.284 44.195 45.100 -1.035 0.000 0.813 60 G HN 1.367 nan 8.290 nan 0.000 0.480 61 V N -0.001 119.933 119.914 0.034 0.000 2.555 61 V HA 0.760 4.880 4.120 0.000 0.000 0.302 61 V C -0.902 175.353 176.094 0.267 0.000 1.038 61 V CA -0.701 61.719 62.300 0.199 0.000 0.887 61 V CB 1.408 33.352 31.823 0.202 0.000 0.991 61 V HN 0.580 nan 8.190 nan 0.000 0.434 62 L N 3.536 124.920 121.223 0.268 0.000 2.409 62 L HA 0.535 4.875 4.340 0.000 0.000 0.272 62 L C 0.192 177.134 176.870 0.120 0.000 0.980 62 L CA -0.011 54.950 54.840 0.203 0.000 0.826 62 L CB 1.752 43.931 42.059 0.199 0.000 1.268 62 L HN 0.616 nan 8.230 nan 0.000 0.407 63 D N 3.423 123.872 120.400 0.081 0.000 2.314 63 D HA 0.210 4.850 4.640 0.000 0.000 0.252 63 D C -2.272 174.052 176.300 0.039 0.000 1.295 63 D CA -0.651 53.380 54.000 0.050 0.000 0.995 63 D CB 0.521 41.344 40.800 0.039 0.000 1.125 63 D HN 0.248 nan 8.370 nan 0.000 0.537 64 P HA 0.120 nan 4.420 nan 0.000 0.282 64 P C -0.236 177.069 177.300 0.009 0.000 1.249 64 P CA -0.059 63.052 63.100 0.018 0.000 0.806 64 P CB 1.253 32.962 31.700 0.015 0.000 0.984 65 S N -2.013 113.686 115.700 -0.003 0.000 2.981 65 S HA -0.230 4.241 4.470 0.000 0.000 0.274 65 S C 0.530 175.124 174.600 -0.010 0.000 1.297 65 S CA 1.325 59.520 58.200 -0.010 0.000 1.266 65 S CB -1.572 61.625 63.200 -0.004 0.000 1.542 65 S HN 0.761 nan 8.310 nan 0.000 0.674 66 E N 1.555 121.754 120.200 -0.001 0.000 2.345 66 E HA 0.437 4.787 4.350 0.000 0.000 0.259 66 E C -0.043 176.547 176.600 -0.017 0.000 1.117 66 E CA -0.329 56.075 56.400 0.005 0.000 0.913 66 E CB 0.518 30.238 29.700 0.033 0.000 1.057 66 E HN 0.483 nan 8.360 nan 0.000 0.432 67 K N 0.035 120.425 120.400 -0.017 0.000 2.536 67 K HA 0.669 4.990 4.320 0.000 0.000 0.269 67 K C -1.558 175.015 176.600 -0.044 0.000 0.965 67 K CA -0.991 55.263 56.287 -0.055 0.000 0.860 67 K CB 2.156 34.618 32.500 -0.062 0.000 1.423 67 K HN 0.269 nan 8.250 nan 0.000 0.438 68 V N 1.508 121.363 119.914 -0.099 0.000 3.114 68 V HA 0.566 4.686 4.120 0.000 0.000 0.308 68 V C -1.913 174.113 176.094 -0.114 0.000 1.168 68 V CA -1.038 61.217 62.300 -0.076 0.000 1.015 68 V CB 2.189 33.991 31.823 -0.036 0.000 1.050 68 V HN 0.719 nan 8.190 nan 0.000 0.433 69 L N 6.465 127.652 121.223 -0.060 0.000 2.318 69 L HA 0.618 4.958 4.340 0.000 0.000 0.277 69 L C -0.227 176.590 176.870 -0.089 0.000 1.008 69 L CA -0.082 54.724 54.840 -0.056 0.000 0.846 69 L CB 1.256 43.323 42.059 0.014 0.000 1.220 69 L HN 0.800 nan 8.230 nan 0.000 0.423 70 M N 3.906 123.423 119.600 -0.138 0.000 2.537 70 M HA 0.811 5.291 4.480 0.000 0.000 0.324 70 M C -1.140 175.020 176.300 -0.234 0.000 1.187 70 M CA -0.470 54.745 55.300 -0.142 0.000 0.993 70 M CB 1.972 34.527 32.600 -0.076 0.000 1.666 70 M HN 0.559 nan 8.290 nan 0.000 0.461 71 A N 3.633 126.297 122.820 -0.260 0.000 2.260 71 A HA 0.629 4.950 4.320 0.000 0.000 0.314 71 A C -0.718 176.813 177.584 -0.089 0.000 1.257 71 A CA -0.675 51.153 52.037 -0.348 0.000 0.871 71 A CB 0.556 19.306 19.000 -0.417 0.000 1.166 71 A HN 0.716 nan 8.150 nan 0.000 0.522 72 V N 2.638 122.562 119.914 0.016 0.000 2.481 72 V HA 0.514 4.634 4.120 0.000 0.000 0.286 72 V C 0.391 176.630 176.094 0.241 0.000 1.042 72 V CA -0.300 62.088 62.300 0.146 0.000 0.928 72 V CB 1.397 33.351 31.823 0.217 0.000 0.986 72 V HN 0.927 nan 8.190 nan 0.000 0.462 73 S N 2.223 118.067 115.700 0.240 0.000 2.607 73 S HA 0.658 5.128 4.470 0.000 0.000 0.303 73 S C -0.697 174.123 174.600 0.366 0.000 1.086 73 S CA -0.642 57.722 58.200 0.275 0.000 0.995 73 S CB 1.879 65.176 63.200 0.162 0.000 1.084 73 S HN 0.885 nan 8.310 nan 0.000 0.507 74 C N 2.171 121.724 119.300 0.420 0.000 2.522 74 C HA 0.507 4.968 4.460 0.000 0.000 0.344 74 C C -0.383 174.819 174.990 0.353 0.000 1.104 74 C CA -0.669 58.603 59.018 0.424 0.000 1.317 74 C CB -0.241 27.927 27.740 0.713 0.000 1.896 74 C HN 1.016 nan 8.230 nan 0.000 0.443 75 D N 2.382 122.932 120.400 0.250 0.000 2.398 75 D HA 0.373 5.013 4.640 0.000 0.000 0.247 75 D C 0.720 177.232 176.300 0.352 0.000 1.227 75 D CA 0.591 54.734 54.000 0.237 0.000 0.980 75 D CB 1.355 42.244 40.800 0.149 0.000 1.106 75 D HN 0.746 nan 8.370 nan 0.000 0.493 76 T N -0.812 113.908 114.554 0.276 0.000 2.855 76 T HA 0.430 4.780 4.350 0.000 0.000 0.314 76 T C -0.012 174.928 174.700 0.400 0.000 1.077 76 T CA 0.081 62.339 62.100 0.264 0.000 1.095 76 T CB 0.049 69.007 68.868 0.150 0.000 0.987 76 T HN 0.398 nan 8.240 nan 0.000 0.546 77 F N -0.458 119.522 119.950 0.049 0.000 3.732 77 F HA 0.553 5.080 4.527 0.000 0.000 0.330 77 F C -1.278 174.531 175.800 0.014 0.000 1.111 77 F CA -1.266 56.731 58.000 -0.005 0.000 0.854 77 F CB 0.798 39.746 39.000 -0.086 0.000 1.653 77 F HN 0.542 nan 8.300 nan 0.000 0.508 78 N N 0.424 119.304 118.700 0.300 0.000 2.750 78 N HA 0.375 5.115 4.740 0.000 0.000 0.253 78 N C 0.418 176.016 175.510 0.146 0.000 1.408 78 N CA 0.323 53.427 53.050 0.091 0.000 0.780 78 N CB 1.333 39.870 38.487 0.084 0.000 1.191 78 N HN 1.042 nan 8.380 nan 0.000 0.511 79 A N 1.294 124.121 122.820 0.011 0.000 2.277 79 A HA -0.157 4.163 4.320 0.000 0.000 0.220 79 A C 1.865 179.497 177.584 0.080 0.000 1.181 79 A CA 2.046 54.156 52.037 0.121 0.000 0.678 79 A CB -0.264 18.806 19.000 0.116 0.000 0.795 79 A HN 0.605 nan 8.150 nan 0.000 0.489 80 A N -1.097 121.756 122.820 0.054 0.000 1.984 80 A HA 0.125 4.446 4.320 0.000 0.000 0.214 80 A C 2.312 179.916 177.584 0.034 0.000 1.173 80 A CA 1.791 53.849 52.037 0.036 0.000 0.673 80 A CB -0.653 18.360 19.000 0.021 0.000 0.830 80 A HN 0.669 nan 8.150 nan 0.000 0.453 81 T N -0.870 113.710 114.554 0.044 0.000 2.837 81 T HA 0.061 4.411 4.350 0.000 0.000 0.248 81 T C 0.782 175.490 174.700 0.013 0.000 1.033 81 T CA 0.431 62.548 62.100 0.029 0.000 1.150 81 T CB -0.555 68.332 68.868 0.031 0.000 0.865 81 T HN 0.511 nan 8.240 nan 0.000 0.425 82 E N 2.249 122.458 120.200 0.014 0.000 2.392 82 E HA 0.157 4.508 4.350 0.000 0.000 0.259 82 E C -0.519 176.035 176.600 -0.077 0.000 1.108 82 E CA -0.512 55.854 56.400 -0.057 0.000 0.916 82 E CB 0.537 30.150 29.700 -0.146 0.000 0.989 82 E HN 0.376 nan 8.360 nan 0.000 0.432 83 D N 0.931 121.273 120.400 -0.096 0.000 2.372 83 D HA 0.069 4.709 4.640 0.000 0.000 0.243 83 D C 0.027 176.267 176.300 -0.100 0.000 1.121 83 D CA -0.007 53.952 54.000 -0.068 0.000 0.898 83 D CB 0.813 41.585 40.800 -0.047 0.000 1.202 83 D HN 0.289 nan 8.370 nan 0.000 0.428 84 L N 1.761 122.976 121.223 -0.014 0.000 3.259 84 L HA 0.246 4.586 4.340 0.000 0.000 0.292 84 L C 1.287 178.278 176.870 0.202 0.000 1.219 84 L CA -0.341 54.561 54.840 0.103 0.000 1.035 84 L CB 0.037 42.137 42.059 0.069 0.000 1.424 84 L HN 0.314 nan 8.230 nan 0.000 0.603 85 N N -0.049 118.703 118.700 0.087 0.000 2.254 85 N HA 0.115 4.855 4.740 0.000 0.000 0.190 85 N C 0.178 175.703 175.510 0.026 0.000 1.107 85 N CA 0.087 53.171 53.050 0.058 0.000 0.869 85 N CB 0.333 38.843 38.487 0.038 0.000 0.983 85 N HN 0.281 nan 8.380 nan 0.000 0.487 86 N N 1.386 120.098 118.700 0.020 0.000 2.401 86 N HA 0.141 4.881 4.740 0.000 0.000 0.264 86 N C -1.119 174.377 175.510 -0.022 0.000 1.238 86 N CA 0.064 53.111 53.050 -0.005 0.000 0.889 86 N CB 0.666 39.146 38.487 -0.012 0.000 1.196 86 N HN 0.148 nan 8.380 nan 0.000 0.511 87 D N 0.515 120.897 120.400 -0.031 0.000 2.181 87 D HA 0.450 5.091 4.640 0.000 0.000 0.248 87 D C 0.125 176.367 176.300 -0.096 0.000 1.020 87 D CA 0.013 53.966 54.000 -0.078 0.000 0.891 87 D CB 1.941 42.676 40.800 -0.109 0.000 1.187 87 D HN -0.064 nan 8.370 nan 0.000 0.443 88 R N 0.749 121.200 120.500 -0.082 0.000 2.710 88 R HA 0.609 4.949 4.340 0.000 0.000 0.270 88 R C -1.420 174.857 176.300 -0.039 0.000 1.021 88 R CA -0.698 55.369 56.100 -0.055 0.000 0.889 88 R CB 1.800 32.084 30.300 -0.028 0.000 1.243 88 R HN 0.386 nan 8.270 nan 0.000 0.464 89 I N 1.595 122.154 120.570 -0.019 0.000 2.418 89 I HA 0.327 4.498 4.170 0.000 0.000 0.287 89 I C -0.815 175.316 176.117 0.023 0.000 1.008 89 I CA -0.675 60.626 61.300 0.000 0.000 1.104 89 I CB 1.818 39.820 38.000 0.003 0.000 1.264 89 I HN 0.528 nan 8.210 nan 0.000 0.438 90 C N 8.171 127.494 119.300 0.039 0.000 2.303 90 C HA 0.573 5.033 4.460 0.000 0.000 0.326 90 C C -0.077 174.980 174.990 0.112 0.000 1.285 90 C CA -0.456 58.605 59.018 0.071 0.000 1.675 90 C CB -0.081 27.697 27.740 0.064 0.000 2.289 90 C HN 0.522 nan 8.230 nan 0.000 0.512 91 I N 5.361 126.031 120.570 0.166 0.000 2.389 91 I HA 0.395 4.565 4.170 0.000 0.000 0.288 91 I C -0.130 176.268 176.117 0.469 0.000 0.999 91 I CA -0.113 61.339 61.300 0.253 0.000 1.129 91 I CB 1.413 39.496 38.000 0.138 0.000 1.288 91 I HN 0.657 nan 8.210 nan 0.000 0.444 92 E N 6.376 126.872 120.200 0.493 0.000 2.187 92 E HA 0.532 4.882 4.350 0.000 0.000 0.268 92 E C -1.598 175.541 176.600 0.900 0.000 0.896 92 E CA -0.666 56.075 56.400 0.569 0.000 0.766 92 E CB 2.161 32.048 29.700 0.313 0.000 1.142 92 E HN 0.547 nan 8.360 nan 0.000 0.408 93 W N 1.256 122.834 121.300 0.462 0.000 3.137 93 W HA 0.708 5.368 4.660 0.000 0.000 0.324 93 W C -1.220 175.435 176.519 0.226 0.000 1.253 93 W CA -0.784 56.844 57.345 0.472 0.000 1.183 93 W CB 1.296 30.971 29.460 0.358 0.000 1.424 93 W HN 0.372 nan 8.180 nan 0.000 0.566 94 T N 1.003 115.640 114.554 0.139 0.000 2.792 94 T HA 0.385 4.735 4.350 0.000 0.000 0.303 94 T C -1.041 173.603 174.700 -0.093 0.000 1.310 94 T CA -0.728 61.261 62.100 -0.183 0.000 1.007 94 T CB 0.952 69.537 68.868 -0.471 0.000 1.335 94 T HN 0.615 nan 8.240 nan 0.000 0.504 95 N N 1.089 119.703 118.700 -0.144 0.000 2.399 95 N HA 0.445 5.186 4.740 0.000 0.000 0.250 95 N C -0.101 175.219 175.510 -0.318 0.000 1.272 95 N CA -0.208 52.756 53.050 -0.144 0.000 0.928 95 N CB 0.508 38.933 38.487 -0.105 0.000 1.158 95 N HN 0.746 nan 8.380 nan 0.000 0.463 96 T N -2.345 112.002 114.554 -0.346 0.000 2.945 96 T HA 0.512 4.862 4.350 0.000 0.000 0.286 96 T C -2.594 171.891 174.700 -0.359 0.000 1.025 96 T CA -1.933 59.818 62.100 -0.582 0.000 1.039 96 T CB 1.076 69.529 68.868 -0.692 0.000 1.068 96 T HN 0.223 nan 8.240 nan 0.000 0.497 97 P HA 0.134 nan 4.420 nan 0.000 0.262 97 P C 0.489 177.744 177.300 -0.074 0.000 1.182 97 P CA -0.015 63.013 63.100 -0.121 0.000 0.761 97 P CB 0.323 32.035 31.700 0.020 0.000 0.795 98 D N 2.098 122.469 120.400 -0.049 0.000 2.382 98 D HA -0.185 4.455 4.640 0.000 0.000 0.194 98 D C 1.160 177.449 176.300 -0.017 0.000 1.026 98 D CA 2.105 56.086 54.000 -0.032 0.000 0.913 98 D CB -0.305 40.482 40.800 -0.021 0.000 0.894 98 D HN 0.605 nan 8.370 nan 0.000 0.453 99 G N -0.760 108.040 108.800 -0.001 0.000 4.040 99 G HA2 0.569 4.529 3.960 0.000 0.000 0.328 99 G HA3 0.569 4.529 3.960 0.000 0.000 0.328 99 G C -0.780 174.141 174.900 0.035 0.000 1.503 99 G CA 0.136 45.243 45.100 0.013 0.000 0.909 99 G HN 0.325 nan 8.290 nan 0.000 0.495 100 A N 0.840 123.678 122.820 0.030 0.000 2.311 100 A HA 0.959 5.279 4.320 0.000 0.000 0.334 100 A C 0.325 177.963 177.584 0.091 0.000 1.139 100 A CA -0.206 51.880 52.037 0.082 0.000 0.830 100 A CB 1.517 20.551 19.000 0.057 0.000 1.234 100 A HN 1.562 nan 8.150 nan 0.000 0.483 101 A N 0.857 123.763 122.820 0.142 0.000 2.305 101 A HA 0.564 4.884 4.320 0.000 0.000 0.322 101 A C 0.058 177.742 177.584 0.166 0.000 1.187 101 A CA -0.624 51.486 52.037 0.122 0.000 0.825 101 A CB 0.193 19.253 19.000 0.100 0.000 1.164 101 A HN 0.735 nan 8.150 nan 0.000 0.498 102 K N 1.722 122.200 120.400 0.130 0.000 2.163 102 K HA 0.109 4.429 4.320 0.000 0.000 0.267 102 K C -0.338 176.362 176.600 0.165 0.000 1.098 102 K CA 0.697 57.073 56.287 0.149 0.000 1.062 102 K CB -0.251 32.313 32.500 0.107 0.000 1.033 102 K HN 0.684 nan 8.250 nan 0.000 0.396 103 Q N 3.554 123.502 119.800 0.246 0.000 2.520 103 Q HA 0.053 4.394 4.340 0.000 0.000 0.237 103 Q C -1.524 174.639 176.000 0.273 0.000 0.875 103 Q CA -0.608 55.313 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 0.435 nan 8.270 nan 0.000 0.471 104 F N 3.492 123.500 119.950 0.096 0.000 2.572 104 F HA 0.225 4.752 4.527 0.001 0.000 0.370 104 F C -0.304 175.291 175.800 -0.342 0.000 1.103 104 F CA 0.762 58.827 58.000 0.108 0.000 1.286 104 F CB 0.472 39.474 39.000 0.004 0.000 1.105 104 F HN 0.412 nan 8.300 nan 0.000 0.583 105 R N 5.994 125.322 120.500 -1.952 0.000 2.412 105 R HA 0.163 4.504 4.340 0.000 0.000 0.304 105 R C 1.097 176.483 176.300 -1.523 0.000 1.066 105 R CA -0.766 54.267 56.100 -1.778 0.000 0.923 105 R CB 1.356 30.506 30.300 -1.917 0.000 1.156 105 R HN 0.818 nan 8.270 nan 0.000 0.513 106 R N 2.466 122.467 120.500 -0.832 0.000 2.165 106 R HA -0.277 4.063 4.340 0.000 0.000 0.254 106 R C 0.636 176.862 176.300 -0.124 0.000 1.153 106 R CA 2.433 58.350 56.100 -0.306 0.000 0.971 106 R CB -0.025 30.224 30.300 -0.084 0.000 0.878 106 R HN 0.565 nan 8.270 nan 0.000 0.449 107 E N -0.127 119.898 120.200 -0.292 0.000 2.108 107 E HA -0.238 4.112 4.350 0.000 0.000 0.203 107 E C 1.688 178.287 176.600 -0.001 0.000 1.022 107 E CA 1.937 58.235 56.400 -0.170 0.000 0.823 107 E CB -0.505 29.030 29.700 -0.275 0.000 0.744 107 E HN 0.454 nan 8.360 nan 0.000 0.456 108 W N -0.293 120.947 121.300 -0.101 0.000 2.296 108 W HA -0.219 4.441 4.660 -0.000 0.000 0.296 108 W C 1.888 178.274 176.519 -0.223 0.000 1.220 108 W CA 0.936 58.176 57.345 -0.176 0.000 1.223 108 W CB -1.079 28.220 29.460 -0.268 0.000 1.139 108 W HN 0.149 nan 8.180 nan 0.000 0.534 109 F N -0.405 119.642 119.950 0.162 0.000 2.179 109 F HA -0.098 4.429 4.527 0.000 0.000 0.292 109 F C 2.545 178.385 175.800 0.067 0.000 1.089 109 F CA 1.294 59.367 58.000 0.122 0.000 1.295 109 F CB -1.296 37.791 39.000 0.145 0.000 1.041 109 F HN -0.179 nan 8.300 nan 0.000 0.487 110 Q N 0.559 120.488 119.800 0.215 0.000 2.152 110 Q HA -0.095 4.245 4.340 0.000 0.000 0.206 110 Q C 1.882 177.920 176.000 0.064 0.000 0.985 110 Q CA 0.972 56.840 55.803 0.109 0.000 0.863 110 Q CB -0.789 27.986 28.738 0.061 0.000 0.904 110 Q HN 0.454 nan 8.270 nan 0.000 0.422 111 G N 0.627 109.459 108.800 0.054 0.000 2.277 111 G HA2 -0.153 3.807 3.960 0.000 0.000 0.379 111 G HA3 -0.153 3.807 3.960 0.000 0.000 0.379 111 G C -0.640 174.268 174.900 0.013 0.000 1.354 111 G CA -0.051 45.066 45.100 0.029 0.000 1.158 111 G HN 0.217 nan 8.290 nan 0.000 0.629 112 D N -1.449 118.949 120.400 -0.002 0.000 2.469 112 D HA 0.558 5.199 4.640 0.000 0.000 0.251 112 D C 0.500 176.784 176.300 -0.027 0.000 1.173 112 D CA 0.854 54.847 54.000 -0.011 0.000 0.882 112 D CB 0.841 41.637 40.800 -0.007 0.000 1.129 112 D HN 0.729 nan 8.370 nan 0.000 0.549 113 G N 2.293 111.072 108.800 -0.035 0.000 2.520 113 G HA2 0.147 4.107 3.960 0.000 0.000 0.067 113 G HA3 0.147 4.107 3.960 0.000 0.000 0.067 113 G C -1.174 173.687 174.900 -0.065 0.000 0.977 113 G CA -0.536 44.532 45.100 -0.053 0.000 1.152 113 G HN 0.412 nan 8.290 nan 0.000 0.479 114 M N 0.408 119.949 119.600 -0.099 0.000 2.457 114 M HA 0.719 5.199 4.480 0.000 0.000 0.300 114 M C -1.548 174.652 176.300 -0.167 0.000 1.141 114 M CA -0.758 54.473 55.300 -0.116 0.000 0.901 114 M CB 3.031 35.561 32.600 -0.116 0.000 1.687 114 M HN 0.384 nan 8.290 nan 0.000 0.449 115 V N 3.469 123.293 119.914 -0.150 0.000 2.577 115 V HA 0.552 4.672 4.120 0.000 0.000 0.303 115 V C -0.906 175.037 176.094 -0.251 0.000 1.042 115 V CA -0.575 61.626 62.300 -0.166 0.000 0.872 115 V CB 2.411 34.239 31.823 0.008 0.000 0.998 115 V HN 0.791 nan 8.190 nan 0.000 0.423 116 R N 3.950 124.123 120.500 -0.545 0.000 2.474 116 R HA 0.710 5.050 4.340 0.000 0.000 0.295 116 R C -0.561 175.323 176.300 -0.692 0.000 0.980 116 R CA -0.619 54.963 56.100 -0.864 0.000 0.934 116 R CB 1.407 30.608 30.300 -1.832 0.000 1.101 116 R HN 0.628 nan 8.270 nan 0.000 0.469 117 R N 1.947 122.272 120.500 -0.293 0.000 2.686 117 R HA 0.361 4.701 4.340 0.000 0.000 0.286 117 R C -1.090 175.373 176.300 0.271 0.000 0.969 117 R CA -0.836 55.316 56.100 0.086 0.000 0.898 117 R CB 2.268 32.612 30.300 0.073 0.000 1.183 117 R HN 0.347 nan 8.270 nan 0.000 0.456 118 K N 1.894 122.544 120.400 0.416 0.000 2.443 118 K HA 0.346 4.666 4.320 0.000 0.000 0.252 118 K C -1.227 175.467 176.600 0.157 0.000 0.933 118 K CA -0.714 55.743 56.287 0.283 0.000 0.792 118 K CB 1.422 34.082 32.500 0.268 0.000 1.185 118 K HN 0.499 nan 8.250 nan 0.000 0.425 119 N N 4.345 123.104 118.700 0.097 0.000 2.400 119 N HA 0.352 5.092 4.740 0.000 0.000 0.288 119 N C -1.089 174.437 175.510 0.026 0.000 1.024 119 N CA -0.420 52.664 53.050 0.056 0.000 0.894 119 N CB 1.505 40.018 38.487 0.043 0.000 1.173 119 N HN 0.439 nan 8.380 nan 0.000 0.487 120 L N 4.068 125.297 121.223 0.010 0.000 2.318 120 L HA 0.419 4.760 4.340 0.000 0.000 0.277 120 L C -2.357 174.500 176.870 -0.020 0.000 1.008 120 L CA -1.740 53.095 54.840 -0.008 0.000 0.846 120 L CB 2.006 44.055 42.059 -0.015 0.000 1.220 120 L HN 0.178 nan 8.230 nan 0.000 0.423 121 P HA 0.292 nan 4.420 nan 0.000 0.282 121 P C -0.652 176.597 177.300 -0.085 0.000 1.249 121 P CA -0.563 62.506 63.100 -0.052 0.000 0.806 121 P CB 1.475 33.152 31.700 -0.039 0.000 0.984 122 I N 1.975 122.449 120.570 -0.160 0.000 2.342 122 I HA 0.235 4.405 4.170 0.000 0.000 0.291 122 I C 0.821 176.733 176.117 -0.341 0.000 1.010 122 I CA -0.427 60.699 61.300 -0.290 0.000 1.308 122 I CB 0.011 37.668 38.000 -0.572 0.000 1.400 122 I HN 0.316 nan 8.210 nan 0.000 0.488 123 E N 5.504 125.558 120.200 -0.242 0.000 2.113 123 E HA 0.307 4.657 4.350 0.000 0.000 0.273 123 E C -1.480 175.048 176.600 -0.122 0.000 0.924 123 E CA -0.666 55.650 56.400 -0.140 0.000 0.764 123 E CB 0.827 30.513 29.700 -0.023 0.000 1.104 123 E HN 0.331 nan 8.360 nan 0.000 0.406 124 Y N 2.790 123.143 120.300 0.089 0.000 2.365 124 Y HA 0.184 4.734 4.550 0.000 0.000 0.340 124 Y C 0.404 176.437 175.900 0.223 0.000 1.016 124 Y CA -0.638 57.570 58.100 0.180 0.000 1.196 124 Y CB 0.604 39.141 38.460 0.128 0.000 1.167 124 Y HN 0.398 nan 8.280 nan 0.000 0.509 125 N N 4.397 123.359 118.700 0.437 0.000 2.437 125 N HA 0.378 5.119 4.740 0.000 0.000 0.259 125 N C -1.084 174.554 175.510 0.212 0.000 0.983 125 N CA -0.204 53.002 53.050 0.261 0.000 0.937 125 N CB 0.477 39.072 38.487 0.179 0.000 1.122 125 N HN 0.591 nan 8.380 nan 0.000 0.499 126 L N 0.000 121.309 121.223 0.143 0.000 2.949 126 L HA 0.000 4.340 4.340 0.000 0.000 0.249 126 L CA 0.000 54.873 54.840 0.056 0.000 0.813 126 L CB 0.000 42.109 42.059 0.083 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502