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_H 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 -0.046 0.000 1.055 3 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 3 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 4 V N 0.794 120.678 119.914 -0.051 0.000 2.555 4 V HA 0.835 4.955 4.120 0.001 0.000 0.302 4 V C -3.002 173.060 176.094 -0.053 0.000 1.038 4 V CA -2.333 59.941 62.300 -0.043 0.000 0.887 4 V CB 1.051 32.855 31.823 -0.032 0.000 0.991 4 V HN 0.773 nan 8.190 nan 0.000 0.434 5 P HA 0.237 nan 4.420 nan 0.000 0.264 5 P C -2.669 174.602 177.300 -0.048 0.000 1.179 5 P CA -0.414 62.649 63.100 -0.061 0.000 0.763 5 P CB -0.448 31.226 31.700 -0.043 0.000 0.806 6 P HA 0.212 nan 4.420 nan 0.000 0.276 6 P C 0.474 177.827 177.300 0.090 0.000 1.252 6 P CA -0.077 63.014 63.100 -0.016 0.000 0.802 6 P CB 0.486 32.117 31.700 -0.117 0.000 1.035 7 G N 0.336 109.246 108.800 0.185 0.000 2.562 7 G HA2 0.387 4.348 3.960 0.001 0.000 0.275 7 G HA3 0.387 4.348 3.960 0.001 0.000 0.275 7 G C -0.756 174.373 174.900 0.381 0.000 1.196 7 G CA -0.525 44.698 45.100 0.205 0.000 0.908 7 G HN 0.495 nan 8.290 nan 0.000 0.524 8 D N -1.145 119.404 120.400 0.248 0.000 2.348 8 D HA 0.474 5.114 4.640 0.001 0.000 0.249 8 D C 0.525 176.842 176.300 0.028 0.000 1.110 8 D CA -0.428 53.727 54.000 0.258 0.000 0.967 8 D CB 1.202 42.108 40.800 0.176 0.000 1.139 8 D HN 0.511 nan 8.370 nan 0.000 0.466 9 I N -2.768 117.689 120.570 -0.189 0.000 2.957 9 I HA 0.548 4.718 4.170 0.001 0.000 0.310 9 I C -0.689 175.272 176.117 -0.260 0.000 1.063 9 I CA -1.181 59.895 61.300 -0.374 0.000 1.033 9 I CB 1.660 39.187 38.000 -0.789 0.000 1.230 9 I HN 0.024 nan 8.210 nan 0.000 0.447 10 N N 1.696 120.256 118.700 -0.234 0.000 2.321 10 N HA 0.592 5.332 4.740 0.001 0.000 0.299 10 N C -1.069 174.329 175.510 -0.186 0.000 1.048 10 N CA -0.366 52.584 53.050 -0.166 0.000 0.836 10 N CB 2.321 40.742 38.487 -0.109 0.000 1.269 10 N HN 0.866 nan 8.380 nan 0.000 0.486 11 T N -1.124 113.342 114.554 -0.145 0.000 2.908 11 T HA 0.561 4.911 4.350 0.001 0.000 0.290 11 T C -0.525 174.120 174.700 -0.092 0.000 1.034 11 T CA -0.888 61.129 62.100 -0.138 0.000 1.010 11 T CB 2.010 70.790 68.868 -0.147 0.000 1.068 11 T HN 0.263 nan 8.240 nan 0.000 0.481 12 Q N 1.799 121.548 119.800 -0.086 0.000 2.303 12 Q HA 0.370 4.710 4.340 0.001 0.000 0.267 12 Q C -2.635 173.338 176.000 -0.045 0.000 1.011 12 Q CA -2.065 53.705 55.803 -0.056 0.000 0.740 12 Q CB 2.450 31.159 28.738 -0.048 0.000 1.250 12 Q HN 0.478 nan 8.270 nan 0.000 0.458 13 P HA 0.030 nan 4.420 nan 0.000 0.280 13 P C 0.231 177.504 177.300 -0.045 0.000 1.278 13 P CA -0.069 63.010 63.100 -0.036 0.000 0.787 13 P CB 0.569 32.249 31.700 -0.033 0.000 1.163 14 G N -1.728 107.050 108.800 -0.037 0.000 4.432 14 G HA2 0.349 4.309 3.960 0.001 0.000 0.294 14 G HA3 0.349 4.309 3.960 0.001 0.000 0.294 14 G C 0.369 175.254 174.900 -0.025 0.000 1.141 14 G CA 0.014 45.091 45.100 -0.039 0.000 0.895 14 G HN 0.419 nan 8.290 nan 0.000 0.548 15 S N -0.861 114.826 115.700 -0.023 0.000 2.126 15 S HA 0.179 4.649 4.470 0.001 0.000 0.242 15 S C 0.316 174.907 174.600 -0.015 0.000 0.898 15 S CA 0.374 58.566 58.200 -0.013 0.000 1.395 15 S CB 0.425 63.620 63.200 -0.009 0.000 0.966 15 S HN 0.706 nan 8.310 nan 0.000 0.435 16 K N 0.155 120.542 120.400 -0.021 0.000 2.544 16 K HA 0.642 4.962 4.320 0.001 0.000 0.282 16 K C -1.873 174.707 176.600 -0.035 0.000 1.020 16 K CA -0.923 55.349 56.287 -0.026 0.000 0.830 16 K CB 0.987 33.474 32.500 -0.023 0.000 1.521 16 K HN 0.070 nan 8.250 nan 0.000 0.376 17 I N 1.703 122.250 120.570 -0.038 0.000 2.649 17 I HA 0.300 4.471 4.170 0.001 0.000 0.289 17 I C -1.718 174.362 176.117 -0.061 0.000 1.222 17 I CA -0.670 60.589 61.300 -0.069 0.000 1.046 17 I CB 2.166 40.132 38.000 -0.057 0.000 1.272 17 I HN 0.565 nan 8.210 nan 0.000 0.425 18 V N 7.613 127.447 119.914 -0.133 0.000 2.472 18 V HA 0.475 4.595 4.120 0.001 0.000 0.290 18 V C -0.627 175.369 176.094 -0.163 0.000 1.037 18 V CA -0.465 61.807 62.300 -0.047 0.000 0.908 18 V CB 1.510 33.344 31.823 0.018 0.000 0.985 18 V HN 0.445 nan 8.190 nan 0.000 0.454 19 F N 3.161 123.011 119.950 -0.167 0.000 2.426 19 F HA 0.483 5.011 4.527 0.001 0.000 0.348 19 F C 0.611 176.633 175.800 0.369 0.000 1.124 19 F CA -0.915 57.123 58.000 0.063 0.000 1.008 19 F CB 1.161 40.221 39.000 0.101 0.000 1.139 19 F HN 0.432 nan 8.300 nan 0.000 0.452 20 N N 2.128 121.117 118.700 0.481 0.000 2.479 20 N HA 0.547 5.288 4.740 0.001 0.000 0.285 20 N C -0.011 175.520 175.510 0.035 0.000 1.075 20 N CA -0.352 52.837 53.050 0.231 0.000 0.967 20 N CB 1.997 40.528 38.487 0.074 0.000 1.137 20 N HN 0.663 nan 8.380 nan 0.000 0.472 21 A N 2.755 125.348 122.820 -0.378 0.000 2.346 21 A HA 0.374 4.695 4.320 0.001 0.000 0.255 21 A C -1.879 175.444 177.584 -0.435 0.000 1.113 21 A CA -0.621 50.836 52.037 -0.968 0.000 0.798 21 A CB -0.649 17.820 19.000 -0.885 0.000 1.073 21 A HN 0.507 nan 8.150 nan 0.000 0.502 22 P HA 0.333 nan 4.420 nan 0.000 0.279 22 P C -1.372 175.672 177.300 -0.427 0.000 1.252 22 P CA -0.077 62.735 63.100 -0.479 0.000 0.811 22 P CB 0.302 31.863 31.700 -0.231 0.000 1.035 23 Y N 0.644 120.847 120.300 -0.161 0.000 2.845 23 Y HA 0.203 4.753 4.550 0.001 0.000 0.385 23 Y C 0.249 176.039 175.900 -0.183 0.000 1.133 23 Y CA -0.712 57.249 58.100 -0.233 0.000 1.660 23 Y CB -0.879 37.149 38.460 -0.719 0.000 1.683 23 Y HN 0.323 nan 8.280 nan 0.000 0.503 24 D N -2.675 117.740 120.400 0.025 0.000 2.538 24 D HA 0.200 4.840 4.640 0.001 0.000 0.231 24 D C -0.411 175.927 176.300 0.064 0.000 1.229 24 D CA -0.020 53.994 54.000 0.024 0.000 0.828 24 D CB 0.713 41.508 40.800 -0.010 0.000 1.035 24 D HN -0.012 nan 8.370 nan 0.000 0.495 25 D N 0.483 120.953 120.400 0.117 0.000 2.663 25 D HA 0.066 4.707 4.640 0.001 0.000 0.233 25 D C -1.201 175.222 176.300 0.204 0.000 1.240 25 D CA -0.716 53.364 54.000 0.134 0.000 0.774 25 D CB 1.855 42.720 40.800 0.107 0.000 1.443 25 D HN -0.016 nan 8.370 nan 0.000 0.441 26 K N 2.268 122.772 120.400 0.173 0.000 2.351 26 K HA 0.033 4.354 4.320 0.001 0.000 0.287 26 K C -0.822 175.902 176.600 0.207 0.000 1.068 26 K CA 0.080 56.485 56.287 0.197 0.000 0.998 26 K CB 0.039 32.619 32.500 0.134 0.000 0.968 26 K HN 0.372 nan 8.250 nan 0.000 0.464 27 H N 1.997 121.192 119.070 0.207 0.000 2.472 27 H HA 0.250 4.806 4.556 0.001 0.000 0.335 27 H C -0.970 174.429 175.328 0.118 0.000 1.136 27 H CA 0.028 56.146 56.048 0.118 0.000 1.264 27 H CB 1.593 31.432 29.762 0.129 0.000 1.486 27 H HN 0.525 nan 8.280 nan 0.000 0.517 28 T N 5.412 119.671 114.554 -0.491 0.000 2.912 28 T HA 0.229 4.580 4.350 0.001 0.000 0.326 28 T C -0.956 173.654 174.700 -0.149 0.000 1.080 28 T CA -0.461 61.547 62.100 -0.154 0.000 1.000 28 T CB -0.427 68.388 68.868 -0.087 0.000 1.008 28 T HN 0.350 nan 8.240 nan 0.000 0.473 29 Y N 1.529 121.856 120.300 0.045 0.000 2.408 29 Y HA 0.604 5.155 4.550 0.001 0.000 0.324 29 Y C 0.848 176.957 175.900 0.347 0.000 1.302 29 Y CA -0.787 57.368 58.100 0.092 0.000 1.384 29 Y CB 0.767 39.127 38.460 -0.167 0.000 1.367 29 Y HN 0.527 nan 8.280 nan 0.000 0.525 30 H N -0.330 118.801 119.070 0.102 0.000 2.834 30 H HA 0.685 5.241 4.556 0.001 0.000 0.369 30 H C -1.052 174.275 175.328 -0.002 0.000 1.174 30 H CA -1.126 54.938 56.048 0.027 0.000 1.165 30 H CB 1.509 31.268 29.762 -0.005 0.000 1.820 30 H HN 0.411 nan 8.280 nan 0.000 0.558 31 I N 0.631 121.230 120.570 0.048 0.000 2.686 31 I HA 0.318 4.488 4.170 0.001 0.000 0.295 31 I C -0.609 175.463 176.117 -0.075 0.000 1.114 31 I CA -0.902 60.382 61.300 -0.028 0.000 1.038 31 I CB 2.549 40.502 38.000 -0.079 0.000 1.238 31 I HN 0.163 nan 8.210 nan 0.000 0.420 32 K N 5.565 125.912 120.400 -0.090 0.000 2.293 32 K HA 0.635 4.955 4.320 0.001 0.000 0.267 32 K C -1.209 175.276 176.600 -0.192 0.000 1.010 32 K CA -0.570 55.646 56.287 -0.119 0.000 0.875 32 K CB 1.351 33.804 32.500 -0.078 0.000 1.106 32 K HN 0.464 nan 8.250 nan 0.000 0.450 33 I N 2.168 122.574 120.570 -0.274 0.000 2.359 33 I HA 0.217 4.387 4.170 0.001 0.000 0.294 33 I C 0.166 176.108 176.117 -0.292 0.000 0.987 33 I CA -0.389 60.687 61.300 -0.372 0.000 1.225 33 I CB 2.021 39.641 38.000 -0.634 0.000 1.366 33 I HN 0.374 nan 8.210 nan 0.000 0.466 34 T N 4.374 118.767 114.554 -0.267 0.000 2.881 34 T HA 0.234 4.584 4.350 0.001 0.000 0.290 34 T C -0.375 174.212 174.700 -0.189 0.000 1.000 34 T CA -0.603 61.385 62.100 -0.188 0.000 0.978 34 T CB 0.917 69.709 68.868 -0.127 0.000 0.997 34 T HN 0.458 nan 8.240 nan 0.000 0.443 35 N N 2.908 121.529 118.700 -0.131 0.000 2.421 35 N HA 0.261 5.002 4.740 0.001 0.000 0.260 35 N C 0.966 176.443 175.510 -0.056 0.000 1.173 35 N CA -0.390 52.604 53.050 -0.094 0.000 0.960 35 N CB 0.763 39.234 38.487 -0.027 0.000 1.273 35 N HN 0.702 nan 8.380 nan 0.000 0.497 36 A N 2.644 125.426 122.820 -0.062 0.000 2.119 36 A HA 0.180 4.500 4.320 0.001 0.000 0.217 36 A C 1.260 178.848 177.584 0.007 0.000 1.153 36 A CA 0.630 52.651 52.037 -0.026 0.000 0.692 36 A CB -0.586 18.400 19.000 -0.023 0.000 0.799 36 A HN 0.593 nan 8.150 nan 0.000 0.458 37 G N -1.846 106.969 108.800 0.026 0.000 2.683 37 G HA2 0.368 4.329 3.960 0.001 0.000 0.260 37 G HA3 0.368 4.329 3.960 0.001 0.000 0.260 37 G C 0.979 175.899 174.900 0.033 0.000 1.238 37 G CA 0.069 45.200 45.100 0.052 0.000 0.934 37 G HN 0.437 nan 8.290 nan 0.000 0.534 38 G N -1.089 107.731 108.800 0.033 0.000 2.545 38 G HA2 0.157 4.117 3.960 0.001 0.000 0.212 38 G HA3 0.157 4.117 3.960 0.001 0.000 0.212 38 G C 0.897 175.807 174.900 0.016 0.000 1.144 38 G CA -0.067 45.045 45.100 0.020 0.000 0.813 38 G HN 0.568 nan 8.290 nan 0.000 0.531 39 R N -0.370 120.141 120.500 0.019 0.000 2.923 39 R HA 0.530 4.870 4.340 0.001 0.000 0.252 39 R C -0.210 176.098 176.300 0.014 0.000 1.130 39 R CA -1.007 55.097 56.100 0.006 0.000 1.043 39 R CB 1.108 31.401 30.300 -0.012 0.000 1.205 39 R HN -0.045 nan 8.270 nan 0.000 0.495 40 R N 0.485 120.982 120.500 -0.005 0.000 2.944 40 R HA 0.183 4.524 4.340 0.001 0.000 0.279 40 R C 0.273 176.580 176.300 0.011 0.000 1.048 40 R CA 0.474 56.574 56.100 0.001 0.000 1.196 40 R CB 0.212 30.490 30.300 -0.037 0.000 1.134 40 R HN 0.624 nan 8.270 nan 0.000 0.525 41 I N -3.435 117.169 120.570 0.055 0.000 3.093 41 I HA 0.602 4.773 4.170 0.001 0.000 0.308 41 I C -0.812 175.411 176.117 0.178 0.000 1.303 41 I CA -1.017 60.357 61.300 0.124 0.000 0.975 41 I CB 2.474 40.650 38.000 0.293 0.000 1.286 41 I HN 0.567 nan 8.210 nan 0.000 0.459 42 G N 3.213 112.168 108.800 0.257 0.000 2.590 42 G HA2 0.685 4.645 3.960 0.001 0.000 0.310 42 G HA3 0.685 4.645 3.960 0.001 0.000 0.310 42 G C -1.612 173.722 174.900 0.724 0.000 1.347 42 G CA -0.593 44.790 45.100 0.471 0.000 0.963 42 G HN 0.911 nan 8.290 nan 0.000 0.494 43 W N 0.869 122.456 121.300 0.478 0.000 3.033 43 W HA 0.822 5.483 4.660 0.000 0.000 0.336 43 W C -0.968 175.513 176.519 -0.063 0.000 1.173 43 W CA -1.642 55.912 57.345 0.348 0.000 1.185 43 W CB 1.560 31.131 29.460 0.184 0.000 1.425 43 W HN 0.988 nan 8.180 nan 0.000 0.536 44 A N 3.160 126.101 122.820 0.203 0.000 2.594 44 A HA 0.735 5.055 4.320 0.001 0.000 0.295 44 A C -1.789 175.881 177.584 0.143 0.000 1.071 44 A CA -0.794 51.183 52.037 -0.099 0.000 0.685 44 A CB 1.831 20.424 19.000 -0.678 0.000 1.285 44 A HN 0.477 nan 8.150 nan 0.000 0.405 45 I N 1.106 121.747 120.570 0.118 0.000 2.460 45 I HA 0.528 4.699 4.170 0.001 0.000 0.298 45 I C 0.104 176.245 176.117 0.040 0.000 0.989 45 I CA -0.353 61.021 61.300 0.122 0.000 1.173 45 I CB 1.594 39.691 38.000 0.161 0.000 1.338 45 I HN 0.714 nan 8.210 nan 0.000 0.456 46 K N 3.373 123.798 120.400 0.041 0.000 2.482 46 K HA 0.512 4.832 4.320 0.001 0.000 0.251 46 K C -0.367 176.242 176.600 0.015 0.000 0.936 46 K CA -0.383 55.914 56.287 0.016 0.000 0.791 46 K CB 2.363 34.868 32.500 0.008 0.000 1.213 46 K HN 0.841 nan 8.250 nan 0.000 0.428 47 T N -1.105 113.451 114.554 0.002 0.000 2.889 47 T HA 0.338 4.688 4.350 0.001 0.000 0.278 47 T C 0.607 175.294 174.700 -0.020 0.000 0.995 47 T CA -0.339 61.755 62.100 -0.010 0.000 0.966 47 T CB 1.412 70.272 68.868 -0.013 0.000 1.237 47 T HN 0.431 nan 8.240 nan 0.000 0.591 48 T N 0.902 115.434 114.554 -0.037 0.000 3.040 48 T HA 0.350 4.701 4.350 0.001 0.000 0.266 48 T C 0.312 174.981 174.700 -0.053 0.000 1.005 48 T CA -0.347 61.729 62.100 -0.040 0.000 0.906 48 T CB -0.235 68.606 68.868 -0.044 0.000 1.082 48 T HN 0.612 nan 8.240 nan 0.000 0.531 49 N N 1.469 120.134 118.700 -0.058 0.000 2.722 49 N HA 0.210 4.951 4.740 0.001 0.000 0.242 49 N C 0.950 176.427 175.510 -0.054 0.000 1.398 49 N CA -0.091 52.917 53.050 -0.071 0.000 0.755 49 N CB 0.690 39.110 38.487 -0.111 0.000 1.268 49 N HN 0.055 nan 8.380 nan 0.000 0.522 50 M N 0.256 119.834 119.600 -0.037 0.000 2.260 50 M HA -0.148 4.333 4.480 0.001 0.000 0.261 50 M C 1.592 177.879 176.300 -0.023 0.000 1.066 50 M CA 1.301 56.587 55.300 -0.023 0.000 1.082 50 M CB -0.365 32.224 32.600 -0.018 0.000 1.388 50 M HN 0.314 nan 8.290 nan 0.000 0.419 51 R N -0.123 120.355 120.500 -0.036 0.000 2.062 51 R HA -0.077 4.264 4.340 0.001 0.000 0.231 51 R C 2.515 178.794 176.300 -0.035 0.000 1.136 51 R CA 1.295 57.374 56.100 -0.035 0.000 0.948 51 R CB -0.302 29.971 30.300 -0.045 0.000 0.845 51 R HN 0.389 nan 8.270 nan 0.000 0.430 52 R N 0.479 120.936 120.500 -0.071 0.000 2.055 52 R HA 0.109 4.449 4.340 0.001 0.000 0.221 52 R C 0.725 177.012 176.300 -0.022 0.000 1.154 52 R CA 0.450 56.499 56.100 -0.085 0.000 0.975 52 R CB 0.087 30.250 30.300 -0.228 0.000 0.869 52 R HN -0.002 nan 8.270 nan 0.000 0.437 53 L N -0.372 120.830 121.223 -0.034 0.000 2.454 53 L HA 0.518 4.859 4.340 0.001 0.000 0.256 53 L C 0.346 177.240 176.870 0.039 0.000 1.136 53 L CA -0.638 54.212 54.840 0.018 0.000 0.804 53 L CB 1.192 43.243 42.059 -0.012 0.000 1.181 53 L HN 0.272 nan 8.230 nan 0.000 0.469 54 G N -0.205 108.637 108.800 0.070 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 -1.530 173.406 174.900 0.060 0.000 1.434 54 G CA -0.314 44.820 45.100 0.056 0.000 0.980 54 G HN 0.338 nan 8.290 nan 0.000 0.531 55 V N 0.570 120.509 119.914 0.042 0.000 3.046 55 V HA 0.929 5.049 4.120 0.001 0.000 0.316 55 V C -0.901 175.211 176.094 0.031 0.000 1.104 55 V CA -0.710 61.614 62.300 0.040 0.000 1.006 55 V CB 2.312 34.165 31.823 0.050 0.000 1.058 55 V HN 0.961 nan 8.190 nan 0.000 0.440 56 D N 1.082 121.501 120.400 0.031 0.000 2.334 56 D HA 0.270 4.910 4.640 0.001 0.000 0.182 56 D C -3.193 173.126 176.300 0.032 0.000 1.157 56 D CA -0.509 53.509 54.000 0.030 0.000 0.807 56 D CB 2.071 42.877 40.800 0.011 0.000 2.649 56 D HN 0.342 nan 8.370 nan 0.000 0.494 57 P HA 0.360 nan 4.420 nan 0.000 0.277 57 P C -2.194 175.200 177.300 0.158 0.000 1.240 57 P CA -1.320 61.840 63.100 0.100 0.000 0.798 57 P CB 0.741 32.513 31.700 0.120 0.000 0.979 58 P HA 0.030 nan 4.420 nan 0.000 0.245 58 P C -0.217 176.951 177.300 -0.220 0.000 1.206 58 P CA 0.709 63.806 63.100 -0.004 0.000 0.781 58 P CB 0.223 31.886 31.700 -0.062 0.000 0.994 59 S N -2.843 112.470 115.700 -0.644 0.000 2.565 59 S HA 0.723 5.193 4.470 0.001 0.000 0.274 59 S C -0.530 173.044 174.600 -1.709 0.000 1.144 59 S CA -0.294 56.971 58.200 -1.559 0.000 0.849 59 S CB 1.592 63.975 63.200 -1.361 0.000 1.103 59 S HN 0.261 nan 8.310 nan 0.000 0.455 60 G N -0.190 107.220 108.800 -2.316 0.000 2.489 60 G HA2 0.591 4.552 3.960 0.001 0.000 0.305 60 G HA3 0.591 4.552 3.960 0.001 0.000 0.305 60 G C -1.994 172.575 174.900 -0.551 0.000 1.311 60 G CA -0.229 44.272 45.100 -0.999 0.000 0.813 60 G HN 1.386 nan 8.290 nan 0.000 0.480 61 V N -0.021 119.914 119.914 0.035 0.000 2.555 61 V HA 0.770 4.891 4.120 0.001 0.000 0.302 61 V C -0.893 175.363 176.094 0.271 0.000 1.038 61 V CA -0.705 61.717 62.300 0.203 0.000 0.887 61 V CB 1.430 33.375 31.823 0.204 0.000 0.991 61 V HN 0.590 nan 8.190 nan 0.000 0.434 62 L N 3.494 124.879 121.223 0.270 0.000 2.409 62 L HA 0.532 4.873 4.340 0.001 0.000 0.272 62 L C 0.173 177.117 176.870 0.123 0.000 0.980 62 L CA -0.010 54.954 54.840 0.205 0.000 0.826 62 L CB 1.766 43.949 42.059 0.205 0.000 1.268 62 L HN 0.619 nan 8.230 nan 0.000 0.407 63 D N 3.454 123.904 120.400 0.084 0.000 2.314 63 D HA 0.209 4.850 4.640 0.001 0.000 0.252 63 D C -2.275 174.050 176.300 0.041 0.000 1.295 63 D CA -0.650 53.381 54.000 0.052 0.000 0.995 63 D CB 0.520 41.344 40.800 0.041 0.000 1.125 63 D HN 0.245 nan 8.370 nan 0.000 0.537 64 P HA 0.122 nan 4.420 nan 0.000 0.282 64 P C -0.246 177.060 177.300 0.010 0.000 1.249 64 P CA -0.066 63.045 63.100 0.019 0.000 0.806 64 P CB 1.265 32.975 31.700 0.016 0.000 0.984 65 S N -1.961 113.739 115.700 -0.001 0.000 2.981 65 S HA -0.226 4.244 4.470 0.001 0.000 0.274 65 S C 0.527 175.122 174.600 -0.009 0.000 1.297 65 S CA 1.301 59.496 58.200 -0.009 0.000 1.266 65 S CB -1.562 61.636 63.200 -0.003 0.000 1.542 65 S HN 0.760 nan 8.310 nan 0.000 0.674 66 E N 1.544 121.744 120.200 0.000 0.000 2.345 66 E HA 0.436 4.786 4.350 0.001 0.000 0.259 66 E C -0.030 176.561 176.600 -0.016 0.000 1.117 66 E CA -0.323 56.081 56.400 0.007 0.000 0.913 66 E CB 0.521 30.241 29.700 0.034 0.000 1.057 66 E HN 0.485 nan 8.360 nan 0.000 0.432 67 K N -0.009 120.382 120.400 -0.015 0.000 2.536 67 K HA 0.672 4.992 4.320 0.001 0.000 0.269 67 K C -1.548 175.028 176.600 -0.041 0.000 0.965 67 K CA -0.992 55.264 56.287 -0.053 0.000 0.860 67 K CB 2.152 34.616 32.500 -0.061 0.000 1.423 67 K HN 0.268 nan 8.250 nan 0.000 0.438 68 V N 1.437 121.294 119.914 -0.096 0.000 3.114 68 V HA 0.562 4.682 4.120 0.001 0.000 0.308 68 V C -1.916 174.112 176.094 -0.110 0.000 1.168 68 V CA -1.035 61.222 62.300 -0.071 0.000 1.015 68 V CB 2.187 33.993 31.823 -0.029 0.000 1.050 68 V HN 0.717 nan 8.190 nan 0.000 0.433 69 L N 6.476 127.665 121.223 -0.057 0.000 2.324 69 L HA 0.613 4.953 4.340 0.001 0.000 0.274 69 L C -0.215 176.603 176.870 -0.087 0.000 1.012 69 L CA -0.078 54.729 54.840 -0.054 0.000 0.859 69 L CB 1.239 43.306 42.059 0.014 0.000 1.224 69 L HN 0.799 nan 8.230 nan 0.000 0.429 70 M N 3.839 123.358 119.600 -0.136 0.000 2.537 70 M HA 0.806 5.286 4.480 0.001 0.000 0.324 70 M C -1.110 175.048 176.300 -0.236 0.000 1.187 70 M CA -0.459 54.757 55.300 -0.140 0.000 0.993 70 M CB 1.959 34.514 32.600 -0.074 0.000 1.666 70 M HN 0.555 nan 8.290 nan 0.000 0.461 71 A N 3.690 126.352 122.820 -0.263 0.000 2.260 71 A HA 0.626 4.946 4.320 0.001 0.000 0.314 71 A C -0.699 176.830 177.584 -0.093 0.000 1.257 71 A CA -0.678 51.147 52.037 -0.354 0.000 0.871 71 A CB 0.524 19.272 19.000 -0.419 0.000 1.166 71 A HN 0.717 nan 8.150 nan 0.000 0.522 72 V N 2.627 122.547 119.914 0.010 0.000 2.481 72 V HA 0.511 4.631 4.120 0.001 0.000 0.286 72 V C 0.410 176.646 176.094 0.237 0.000 1.042 72 V CA -0.290 62.096 62.300 0.143 0.000 0.928 72 V CB 1.395 33.346 31.823 0.212 0.000 0.986 72 V HN 0.924 nan 8.190 nan 0.000 0.462 73 S N 2.188 118.031 115.700 0.239 0.000 2.607 73 S HA 0.662 5.132 4.470 0.001 0.000 0.303 73 S C -0.705 174.114 174.600 0.365 0.000 1.086 73 S CA -0.639 57.725 58.200 0.273 0.000 0.995 73 S CB 1.877 65.174 63.200 0.160 0.000 1.084 73 S HN 0.887 nan 8.310 nan 0.000 0.507 74 C N 2.128 121.680 119.300 0.419 0.000 2.505 74 C HA 0.517 4.977 4.460 0.001 0.000 0.342 74 C C -0.446 174.757 174.990 0.354 0.000 1.121 74 C CA -0.661 58.611 59.018 0.424 0.000 1.306 74 C CB -0.125 28.041 27.740 0.711 0.000 1.897 74 C HN 1.015 nan 8.230 nan 0.000 0.446 75 D N 2.373 122.925 120.400 0.255 0.000 2.377 75 D HA 0.390 5.030 4.640 0.001 0.000 0.245 75 D C 0.700 177.209 176.300 0.349 0.000 1.196 75 D CA 0.572 54.716 54.000 0.239 0.000 0.962 75 D CB 1.410 42.301 40.800 0.152 0.000 1.127 75 D HN 0.751 nan 8.370 nan 0.000 0.471 76 T N -0.735 113.980 114.554 0.268 0.000 2.795 76 T HA 0.426 4.777 4.350 0.001 0.000 0.314 76 T C -0.010 174.913 174.700 0.371 0.000 1.069 76 T CA 0.096 62.343 62.100 0.245 0.000 1.071 76 T CB 0.052 69.003 68.868 0.139 0.000 0.988 76 T HN 0.403 nan 8.240 nan 0.000 0.543 77 F N -0.556 119.421 119.950 0.046 0.000 3.826 77 F HA 0.550 5.077 4.527 0.001 0.000 0.329 77 F C -1.334 174.471 175.800 0.010 0.000 1.070 77 F CA -1.265 56.729 58.000 -0.010 0.000 0.835 77 F CB 0.803 39.746 39.000 -0.095 0.000 1.686 77 F HN 0.551 nan 8.300 nan 0.000 0.499 78 N N 0.429 119.291 118.700 0.270 0.000 2.750 78 N HA 0.380 5.121 4.740 0.001 0.000 0.253 78 N C 0.422 176.017 175.510 0.142 0.000 1.408 78 N CA 0.327 53.425 53.050 0.079 0.000 0.780 78 N CB 1.372 39.907 38.487 0.079 0.000 1.191 78 N HN 1.048 nan 8.380 nan 0.000 0.511 79 A N 1.406 124.240 122.820 0.023 0.000 2.266 79 A HA -0.165 4.155 4.320 0.001 0.000 0.219 79 A C 1.929 179.564 177.584 0.086 0.000 1.178 79 A CA 2.090 54.207 52.037 0.134 0.000 0.678 79 A CB -0.263 18.821 19.000 0.141 0.000 0.789 79 A HN 0.614 nan 8.150 nan 0.000 0.486 80 A N -0.899 121.955 122.820 0.056 0.000 1.903 80 A HA 0.143 4.463 4.320 0.001 0.000 0.213 80 A C 1.809 179.414 177.584 0.035 0.000 1.185 80 A CA 1.699 53.759 52.037 0.037 0.000 0.628 80 A CB -0.436 18.577 19.000 0.022 0.000 0.830 80 A HN 0.874 nan 8.150 nan 0.000 0.446 81 T N -1.569 113.011 114.554 0.044 0.000 3.316 81 T HA 0.544 4.894 4.350 0.001 0.000 0.253 81 T C -0.365 174.348 174.700 0.022 0.000 0.995 81 T CA -0.517 61.601 62.100 0.030 0.000 1.031 81 T CB -0.135 68.750 68.868 0.028 0.000 1.125 81 T HN 0.419 nan 8.240 nan 0.000 0.539 82 E N 0.208 120.414 120.200 0.010 0.000 2.454 82 E HA 0.285 4.635 4.350 0.001 0.000 0.279 82 E C -1.630 174.932 176.600 -0.062 0.000 1.029 82 E CA -0.902 55.472 56.400 -0.044 0.000 0.831 82 E CB 1.455 31.096 29.700 -0.098 0.000 1.405 82 E HN 0.231 nan 8.360 nan 0.000 0.463 83 D N 0.799 121.141 120.400 -0.097 0.000 2.210 83 D HA 0.327 4.968 4.640 0.001 0.000 0.249 83 D C -0.087 176.151 176.300 -0.103 0.000 1.062 83 D CA -0.172 53.786 54.000 -0.070 0.000 0.891 83 D CB 1.128 41.900 40.800 -0.048 0.000 1.186 83 D HN 0.318 nan 8.370 nan 0.000 0.432 84 L N 1.897 123.112 121.223 -0.014 0.000 3.259 84 L HA 0.271 4.612 4.340 0.001 0.000 0.292 84 L C 1.267 178.258 176.870 0.203 0.000 1.219 84 L CA -0.320 54.584 54.840 0.107 0.000 1.035 84 L CB 0.066 42.176 42.059 0.086 0.000 1.424 84 L HN 0.306 nan 8.230 nan 0.000 0.603 85 N N -0.084 118.667 118.700 0.085 0.000 2.254 85 N HA 0.117 4.857 4.740 0.001 0.000 0.190 85 N C 0.180 175.703 175.510 0.023 0.000 1.107 85 N CA 0.077 53.160 53.050 0.055 0.000 0.869 85 N CB 0.342 38.851 38.487 0.037 0.000 0.983 85 N HN 0.277 nan 8.380 nan 0.000 0.487 86 N N 1.398 120.108 118.700 0.016 0.000 2.401 86 N HA 0.143 4.883 4.740 0.001 0.000 0.264 86 N C -1.118 174.376 175.510 -0.027 0.000 1.238 86 N CA 0.068 53.113 53.050 -0.009 0.000 0.889 86 N CB 0.662 39.141 38.487 -0.014 0.000 1.196 86 N HN 0.150 nan 8.380 nan 0.000 0.511 87 D N 0.499 120.875 120.400 -0.040 0.000 2.217 87 D HA 0.456 5.096 4.640 0.001 0.000 0.248 87 D C 0.124 176.362 176.300 -0.102 0.000 1.008 87 D CA 0.012 53.960 54.000 -0.086 0.000 0.914 87 D CB 1.930 42.656 40.800 -0.123 0.000 1.182 87 D HN -0.065 nan 8.370 nan 0.000 0.451 88 R N 0.678 121.126 120.500 -0.087 0.000 2.710 88 R HA 0.609 4.949 4.340 0.001 0.000 0.270 88 R C -1.416 174.860 176.300 -0.041 0.000 1.021 88 R CA -0.688 55.377 56.100 -0.058 0.000 0.889 88 R CB 1.810 32.092 30.300 -0.030 0.000 1.243 88 R HN 0.384 nan 8.270 nan 0.000 0.464 89 I N 1.588 122.145 120.570 -0.021 0.000 2.418 89 I HA 0.331 4.501 4.170 0.001 0.000 0.287 89 I C -0.837 175.293 176.117 0.022 0.000 1.008 89 I CA -0.674 60.626 61.300 -0.000 0.000 1.104 89 I CB 1.826 39.828 38.000 0.003 0.000 1.264 89 I HN 0.528 nan 8.210 nan 0.000 0.438 90 C N 8.155 127.477 119.300 0.037 0.000 2.303 90 C HA 0.572 5.032 4.460 0.001 0.000 0.326 90 C C -0.077 174.979 174.990 0.109 0.000 1.285 90 C CA -0.461 58.599 59.018 0.069 0.000 1.675 90 C CB -0.048 27.731 27.740 0.064 0.000 2.289 90 C HN 0.519 nan 8.230 nan 0.000 0.512 91 I N 5.362 126.030 120.570 0.163 0.000 2.355 91 I HA 0.394 4.565 4.170 0.001 0.000 0.288 91 I C -0.108 176.291 176.117 0.469 0.000 0.999 91 I CA -0.102 61.348 61.300 0.249 0.000 1.163 91 I CB 1.383 39.464 38.000 0.134 0.000 1.316 91 I HN 0.658 nan 8.210 nan 0.000 0.454 92 E N 6.369 126.868 120.200 0.497 0.000 2.187 92 E HA 0.538 4.888 4.350 0.001 0.000 0.268 92 E C -1.594 175.549 176.600 0.905 0.000 0.896 92 E CA -0.669 56.076 56.400 0.576 0.000 0.766 92 E CB 2.189 32.085 29.700 0.327 0.000 1.142 92 E HN 0.550 nan 8.360 nan 0.000 0.408 93 W N 1.218 122.791 121.300 0.454 0.000 3.137 93 W HA 0.702 5.363 4.660 0.001 0.000 0.324 93 W C -1.243 175.406 176.519 0.216 0.000 1.253 93 W CA -0.783 56.838 57.345 0.459 0.000 1.183 93 W CB 1.302 30.973 29.460 0.351 0.000 1.424 93 W HN 0.374 nan 8.180 nan 0.000 0.566 94 T N 1.064 115.691 114.554 0.121 0.000 2.821 94 T HA 0.383 4.733 4.350 0.001 0.000 0.306 94 T C -1.043 173.598 174.700 -0.098 0.000 1.313 94 T CA -0.725 61.259 62.100 -0.193 0.000 1.012 94 T CB 0.969 69.554 68.868 -0.472 0.000 1.298 94 T HN 0.615 nan 8.240 nan 0.000 0.502 95 N N 1.093 119.706 118.700 -0.147 0.000 2.399 95 N HA 0.402 5.142 4.740 0.001 0.000 0.250 95 N C -0.359 174.963 175.510 -0.314 0.000 1.272 95 N CA -0.202 52.762 53.050 -0.142 0.000 0.928 95 N CB 0.453 38.877 38.487 -0.105 0.000 1.158 95 N HN 0.695 nan 8.380 nan 0.000 0.463 96 T N -1.407 112.943 114.554 -0.340 0.000 2.795 96 T HA 0.394 4.745 4.350 0.001 0.000 0.282 96 T C -2.544 171.938 174.700 -0.362 0.000 0.980 96 T CA -1.908 59.849 62.100 -0.570 0.000 1.012 96 T CB 1.011 69.475 68.868 -0.675 0.000 0.936 96 T HN 0.311 nan 8.240 nan 0.000 0.457 97 P HA -0.011 nan 4.420 nan 0.000 0.261 97 P C -0.410 176.837 177.300 -0.088 0.000 1.158 97 P CA 0.021 63.031 63.100 -0.149 0.000 0.758 97 P CB 0.197 31.887 31.700 -0.016 0.000 0.763 98 D N 2.437 122.805 120.400 -0.054 0.000 2.703 98 D HA 0.132 4.773 4.640 0.001 0.000 0.225 98 D C 1.656 177.952 176.300 -0.008 0.000 1.119 98 D CA 1.985 55.967 54.000 -0.031 0.000 0.845 98 D CB -0.398 40.389 40.800 -0.021 0.000 1.182 98 D HN 0.698 nan 8.370 nan 0.000 0.493 99 G N 0.796 109.592 108.800 -0.007 0.000 2.341 99 G HA2 -0.078 3.882 3.960 0.001 0.000 0.292 99 G HA3 -0.078 3.882 3.960 0.001 0.000 0.292 99 G C 0.539 175.458 174.900 0.032 0.000 1.021 99 G CA 0.496 45.602 45.100 0.010 0.000 0.905 99 G HN 0.805 nan 8.290 nan 0.000 0.508 100 A N -0.795 122.045 122.820 0.033 0.000 2.257 100 A HA 1.016 5.336 4.320 0.001 0.000 0.290 100 A C 0.747 178.389 177.584 0.096 0.000 1.201 100 A CA 0.625 52.721 52.037 0.099 0.000 0.863 100 A CB 0.955 20.059 19.000 0.174 0.000 1.256 100 A HN 2.116 nan 8.150 nan 0.000 0.506 101 A N -0.845 122.070 122.820 0.159 0.000 2.435 101 A HA 0.661 4.981 4.320 0.001 0.000 0.296 101 A C -0.362 177.329 177.584 0.179 0.000 1.147 101 A CA -0.735 51.380 52.037 0.130 0.000 0.775 101 A CB 0.731 19.791 19.000 0.099 0.000 1.340 101 A HN 0.641 nan 8.150 nan 0.000 0.427 102 K N 1.145 121.625 120.400 0.134 0.000 2.110 102 K HA 0.238 4.558 4.320 0.001 0.000 0.260 102 K C -0.591 176.106 176.600 0.162 0.000 1.126 102 K CA 0.462 56.839 56.287 0.150 0.000 1.005 102 K CB -0.150 32.415 32.500 0.107 0.000 1.336 102 K HN 0.565 nan 8.250 nan 0.000 0.369 103 Q N 3.242 123.187 119.800 0.241 0.000 2.520 103 Q HA 0.054 4.395 4.340 0.001 0.000 0.237 103 Q C -1.530 174.625 176.000 0.258 0.000 0.875 103 Q CA -0.606 55.311 55.803 0.190 0.000 1.028 103 Q CB 0.626 29.414 28.738 0.084 0.000 1.534 103 Q HN 0.419 nan 8.270 nan 0.000 0.471 104 F N 3.508 123.508 119.950 0.083 0.000 2.578 104 F HA 0.209 4.736 4.527 0.000 0.000 0.376 104 F C -0.288 175.298 175.800 -0.358 0.000 1.085 104 F CA 0.790 58.841 58.000 0.084 0.000 1.260 104 F CB 0.461 39.454 39.000 -0.011 0.000 1.095 104 F HN 0.407 nan 8.300 nan 0.000 0.573 105 R N 6.039 125.339 120.500 -2.001 0.000 2.412 105 R HA 0.163 4.504 4.340 0.001 0.000 0.304 105 R C 1.117 176.486 176.300 -1.552 0.000 1.066 105 R CA -0.760 54.252 56.100 -1.813 0.000 0.923 105 R CB 1.327 30.476 30.300 -1.919 0.000 1.156 105 R HN 0.813 nan 8.270 nan 0.000 0.513 106 R N 2.443 122.432 120.500 -0.851 0.000 2.165 106 R HA -0.277 4.064 4.340 0.001 0.000 0.254 106 R C 0.636 176.863 176.300 -0.122 0.000 1.153 106 R CA 2.423 58.336 56.100 -0.312 0.000 0.971 106 R CB -0.021 30.226 30.300 -0.089 0.000 0.878 106 R HN 0.557 nan 8.270 nan 0.000 0.449 107 E N -0.134 119.892 120.200 -0.291 0.000 2.086 107 E HA -0.235 4.116 4.350 0.001 0.000 0.200 107 E C 1.681 178.283 176.600 0.004 0.000 1.012 107 E CA 1.887 58.189 56.400 -0.164 0.000 0.812 107 E CB -0.502 29.041 29.700 -0.261 0.000 0.743 107 E HN 0.455 nan 8.360 nan 0.000 0.453 108 W N -0.285 120.959 121.300 -0.092 0.000 2.296 108 W HA -0.215 4.445 4.660 0.000 0.000 0.296 108 W C 1.855 178.243 176.519 -0.218 0.000 1.220 108 W CA 0.923 58.169 57.345 -0.166 0.000 1.223 108 W CB -1.058 28.251 29.460 -0.252 0.000 1.139 108 W HN 0.150 nan 8.180 nan 0.000 0.534 109 F N -0.423 119.625 119.950 0.163 0.000 2.179 109 F HA -0.094 4.434 4.527 0.000 0.000 0.292 109 F C 2.548 178.389 175.800 0.067 0.000 1.089 109 F CA 1.269 59.343 58.000 0.123 0.000 1.295 109 F CB -1.281 37.807 39.000 0.147 0.000 1.041 109 F HN -0.177 nan 8.300 nan 0.000 0.487 110 Q N 0.509 120.441 119.800 0.219 0.000 2.112 110 Q HA -0.084 4.257 4.340 0.001 0.000 0.206 110 Q C 1.626 177.665 176.000 0.064 0.000 0.987 110 Q CA 1.022 56.891 55.803 0.111 0.000 0.858 110 Q CB -0.779 27.997 28.738 0.063 0.000 0.905 110 Q HN 0.412 nan 8.270 nan 0.000 0.420 111 G N 0.577 109.408 108.800 0.052 0.000 2.744 111 G HA2 -0.062 3.899 3.960 0.001 0.000 0.257 111 G HA3 -0.062 3.899 3.960 0.001 0.000 0.257 111 G C -0.566 174.341 174.900 0.012 0.000 1.244 111 G CA -0.568 44.549 45.100 0.028 0.000 0.916 111 G HN 0.075 nan 8.290 nan 0.000 0.564 112 D N -0.037 120.364 120.400 0.002 0.000 2.390 112 D HA 0.522 5.162 4.640 0.001 0.000 0.249 112 D C 0.801 177.087 176.300 -0.024 0.000 1.144 112 D CA 1.562 55.557 54.000 -0.008 0.000 0.880 112 D CB 1.107 41.902 40.800 -0.008 0.000 1.182 112 D HN 0.784 nan 8.370 nan 0.000 0.451 113 G N 1.102 109.882 108.800 -0.033 0.000 2.350 113 G HA2 0.121 4.082 3.960 0.001 0.000 0.276 113 G HA3 0.121 4.082 3.960 0.001 0.000 0.276 113 G C -1.263 173.596 174.900 -0.068 0.000 1.313 113 G CA -0.883 44.184 45.100 -0.056 0.000 0.903 113 G HN 0.408 nan 8.290 nan 0.000 0.490 114 M N 0.212 119.751 119.600 -0.101 0.000 2.404 114 M HA 0.713 5.193 4.480 0.001 0.000 0.338 114 M C -0.855 175.342 176.300 -0.171 0.000 1.150 114 M CA -0.851 54.378 55.300 -0.118 0.000 1.016 114 M CB 2.184 34.714 32.600 -0.118 0.000 1.672 114 M HN 0.424 nan 8.290 nan 0.000 0.448 115 V N 4.077 123.898 119.914 -0.154 0.000 2.577 115 V HA 0.521 4.641 4.120 0.001 0.000 0.303 115 V C -0.800 175.142 176.094 -0.254 0.000 1.042 115 V CA -0.616 61.579 62.300 -0.174 0.000 0.872 115 V CB 2.320 34.139 31.823 -0.006 0.000 0.998 115 V HN 0.798 nan 8.190 nan 0.000 0.423 116 R N 4.254 124.427 120.500 -0.545 0.000 2.540 116 R HA 0.738 5.079 4.340 0.001 0.000 0.287 116 R C -0.481 175.394 176.300 -0.708 0.000 0.980 116 R CA -0.621 54.970 56.100 -0.848 0.000 0.966 116 R CB 1.377 30.602 30.300 -1.792 0.000 1.106 116 R HN 0.699 nan 8.270 nan 0.000 0.480 117 R N 1.948 122.250 120.500 -0.331 0.000 2.888 117 R HA 0.521 4.861 4.340 0.001 0.000 0.266 117 R C -1.096 175.409 176.300 0.341 0.000 1.020 117 R CA -1.153 55.002 56.100 0.092 0.000 0.963 117 R CB 2.006 32.363 30.300 0.095 0.000 1.197 117 R HN 0.349 nan 8.270 nan 0.000 0.481 118 K N 1.083 121.732 120.400 0.415 0.000 2.550 118 K HA 0.279 4.599 4.320 0.001 0.000 0.252 118 K C -1.497 175.195 176.600 0.155 0.000 0.943 118 K CA -0.591 55.863 56.287 0.278 0.000 0.806 118 K CB 1.821 34.476 32.500 0.258 0.000 1.289 118 K HN 0.568 nan 8.250 nan 0.000 0.435 119 N N 4.278 123.035 118.700 0.096 0.000 2.400 119 N HA 0.378 5.119 4.740 0.001 0.000 0.288 119 N C -1.061 174.464 175.510 0.025 0.000 1.024 119 N CA -0.412 52.670 53.050 0.054 0.000 0.894 119 N CB 1.495 40.007 38.487 0.042 0.000 1.173 119 N HN 0.433 nan 8.380 nan 0.000 0.487 120 L N 4.041 125.270 121.223 0.009 0.000 2.318 120 L HA 0.416 4.756 4.340 0.001 0.000 0.277 120 L C -2.364 174.493 176.870 -0.021 0.000 1.008 120 L CA -1.741 53.093 54.840 -0.009 0.000 0.846 120 L CB 2.014 44.063 42.059 -0.016 0.000 1.220 120 L HN 0.179 nan 8.230 nan 0.000 0.423 121 P HA 0.290 nan 4.420 nan 0.000 0.282 121 P C -0.637 176.611 177.300 -0.086 0.000 1.249 121 P CA -0.561 62.507 63.100 -0.054 0.000 0.806 121 P CB 1.474 33.150 31.700 -0.041 0.000 0.984 122 I N 2.002 122.473 120.570 -0.165 0.000 2.342 122 I HA 0.228 4.398 4.170 0.001 0.000 0.291 122 I C 0.822 176.728 176.117 -0.352 0.000 1.010 122 I CA -0.388 60.732 61.300 -0.299 0.000 1.308 122 I CB -0.002 37.641 38.000 -0.594 0.000 1.400 122 I HN 0.312 nan 8.210 nan 0.000 0.488 123 E N 5.523 125.578 120.200 -0.242 0.000 2.113 123 E HA 0.303 4.653 4.350 0.001 0.000 0.273 123 E C -1.478 175.051 176.600 -0.117 0.000 0.924 123 E CA -0.676 55.641 56.400 -0.139 0.000 0.764 123 E CB 0.832 30.520 29.700 -0.020 0.000 1.104 123 E HN 0.330 nan 8.360 nan 0.000 0.406 124 Y N 2.798 123.156 120.300 0.096 0.000 2.365 124 Y HA 0.181 4.731 4.550 0.000 0.000 0.340 124 Y C 0.394 176.443 175.900 0.248 0.000 1.016 124 Y CA -0.630 57.588 58.100 0.197 0.000 1.196 124 Y CB 0.602 39.145 38.460 0.139 0.000 1.167 124 Y HN 0.400 nan 8.280 nan 0.000 0.509 125 N N 4.398 123.381 118.700 0.471 0.000 2.437 125 N HA 0.379 5.120 4.740 0.001 0.000 0.259 125 N C -1.083 174.549 175.510 0.204 0.000 0.983 125 N CA -0.198 53.016 53.050 0.273 0.000 0.937 125 N CB 0.469 39.067 38.487 0.184 0.000 1.122 125 N HN 0.588 nan 8.380 nan 0.000 0.499 126 L N 0.000 121.305 121.223 0.137 0.000 2.949 126 L HA 0.000 4.340 4.340 0.001 0.000 0.249 126 L CA 0.000 54.864 54.840 0.041 0.000 0.813 126 L CB 0.000 42.105 42.059 0.077 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502