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_E 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 0.814 120.698 119.914 -0.049 0.000 2.555 4 V HA 0.836 4.955 4.120 -0.000 0.000 0.302 4 V C -2.994 173.070 176.094 -0.050 0.000 1.038 4 V CA -2.313 59.962 62.300 -0.041 0.000 0.887 4 V CB 1.055 32.861 31.823 -0.030 0.000 0.991 4 V HN 0.778 nan 8.190 nan 0.000 0.434 5 P HA 0.240 nan 4.420 nan 0.000 0.264 5 P C -2.669 174.606 177.300 -0.041 0.000 1.179 5 P CA -0.407 62.659 63.100 -0.057 0.000 0.763 5 P CB -0.443 31.234 31.700 -0.039 0.000 0.806 6 P HA 0.217 nan 4.420 nan 0.000 0.276 6 P C 0.467 177.830 177.300 0.105 0.000 1.252 6 P CA -0.077 63.021 63.100 -0.004 0.000 0.802 6 P CB 0.499 32.135 31.700 -0.106 0.000 1.035 7 G N 0.373 109.292 108.800 0.199 0.000 2.562 7 G HA2 0.387 4.347 3.960 -0.000 0.000 0.275 7 G HA3 0.387 4.347 3.960 -0.000 0.000 0.275 7 G C -0.759 174.368 174.900 0.378 0.000 1.196 7 G CA -0.532 44.694 45.100 0.211 0.000 0.908 7 G HN 0.494 nan 8.290 nan 0.000 0.524 8 D N -1.112 119.431 120.400 0.239 0.000 2.348 8 D HA 0.462 5.102 4.640 -0.000 0.000 0.249 8 D C 0.539 176.845 176.300 0.009 0.000 1.110 8 D CA -0.400 53.741 54.000 0.234 0.000 0.967 8 D CB 1.181 42.075 40.800 0.158 0.000 1.139 8 D HN 0.507 nan 8.370 nan 0.000 0.466 9 I N -2.681 117.770 120.570 -0.199 0.000 2.957 9 I HA 0.545 4.715 4.170 -0.000 0.000 0.310 9 I C -0.653 175.312 176.117 -0.254 0.000 1.063 9 I CA -1.187 59.891 61.300 -0.370 0.000 1.033 9 I CB 1.637 39.178 38.000 -0.764 0.000 1.230 9 I HN 0.027 nan 8.210 nan 0.000 0.447 10 N N 1.648 120.211 118.700 -0.228 0.000 2.321 10 N HA 0.600 5.340 4.740 -0.000 0.000 0.299 10 N C -1.067 174.333 175.510 -0.182 0.000 1.048 10 N CA -0.367 52.585 53.050 -0.163 0.000 0.836 10 N CB 2.325 40.747 38.487 -0.108 0.000 1.269 10 N HN 0.866 nan 8.380 nan 0.000 0.486 11 T N -1.188 113.281 114.554 -0.142 0.000 2.907 11 T HA 0.557 4.907 4.350 -0.000 0.000 0.292 11 T C -0.540 174.107 174.700 -0.090 0.000 1.043 11 T CA -0.885 61.134 62.100 -0.135 0.000 1.003 11 T CB 1.997 70.779 68.868 -0.143 0.000 1.084 11 T HN 0.262 nan 8.240 nan 0.000 0.483 12 Q N 1.862 121.612 119.800 -0.083 0.000 2.303 12 Q HA 0.369 4.708 4.340 -0.000 0.000 0.267 12 Q C -2.638 173.337 176.000 -0.043 0.000 1.011 12 Q CA -2.061 53.709 55.803 -0.054 0.000 0.740 12 Q CB 2.460 31.170 28.738 -0.046 0.000 1.250 12 Q HN 0.482 nan 8.270 nan 0.000 0.458 13 P HA 0.033 nan 4.420 nan 0.000 0.280 13 P C 0.243 177.517 177.300 -0.044 0.000 1.278 13 P CA -0.065 63.015 63.100 -0.034 0.000 0.787 13 P CB 0.583 32.264 31.700 -0.030 0.000 1.163 14 G N -1.692 107.086 108.800 -0.036 0.000 4.250 14 G HA2 0.337 4.297 3.960 -0.000 0.000 0.295 14 G HA3 0.337 4.297 3.960 -0.000 0.000 0.295 14 G C 0.399 175.284 174.900 -0.025 0.000 1.081 14 G CA 0.017 45.094 45.100 -0.038 0.000 0.854 14 G HN 0.423 nan 8.290 nan 0.000 0.524 15 S N -0.859 114.828 115.700 -0.023 0.000 2.126 15 S HA 0.187 4.657 4.470 -0.000 0.000 0.242 15 S C 0.305 174.895 174.600 -0.015 0.000 0.898 15 S CA 0.352 58.544 58.200 -0.014 0.000 1.395 15 S CB 0.463 63.658 63.200 -0.010 0.000 0.966 15 S HN 0.700 nan 8.310 nan 0.000 0.435 16 K N 0.152 120.539 120.400 -0.022 0.000 2.644 16 K HA 0.629 4.949 4.320 -0.000 0.000 0.284 16 K C -1.889 174.691 176.600 -0.034 0.000 1.023 16 K CA -0.921 55.350 56.287 -0.026 0.000 0.809 16 K CB 0.949 33.434 32.500 -0.023 0.000 1.504 16 K HN 0.066 nan 8.250 nan 0.000 0.365 17 I N 1.700 122.247 120.570 -0.038 0.000 2.649 17 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 17 I C -1.718 174.364 176.117 -0.059 0.000 1.222 17 I CA -0.672 60.588 61.300 -0.065 0.000 1.046 17 I CB 2.168 40.137 38.000 -0.052 0.000 1.272 17 I HN 0.565 nan 8.210 nan 0.000 0.425 18 V N 7.598 127.435 119.914 -0.127 0.000 2.472 18 V HA 0.473 4.592 4.120 -0.000 0.000 0.290 18 V C -0.624 175.373 176.094 -0.161 0.000 1.037 18 V CA -0.472 61.802 62.300 -0.043 0.000 0.908 18 V CB 1.526 33.362 31.823 0.022 0.000 0.985 18 V HN 0.444 nan 8.190 nan 0.000 0.454 19 F N 3.191 123.038 119.950 -0.172 0.000 2.388 19 F HA 0.482 5.009 4.527 -0.000 0.000 0.358 19 F C 0.623 176.648 175.800 0.375 0.000 1.122 19 F CA -0.905 57.130 58.000 0.058 0.000 1.056 19 F CB 1.113 40.169 39.000 0.094 0.000 1.155 19 F HN 0.432 nan 8.300 nan 0.000 0.461 20 N N 2.103 121.089 118.700 0.477 0.000 2.498 20 N HA 0.552 5.292 4.740 -0.000 0.000 0.287 20 N C -0.018 175.519 175.510 0.045 0.000 1.097 20 N CA -0.357 52.834 53.050 0.236 0.000 0.973 20 N CB 2.010 40.543 38.487 0.077 0.000 1.153 20 N HN 0.659 nan 8.380 nan 0.000 0.472 21 A N 2.700 125.303 122.820 -0.360 0.000 2.346 21 A HA 0.382 4.702 4.320 -0.000 0.000 0.255 21 A C -1.888 175.438 177.584 -0.429 0.000 1.113 21 A CA -0.624 50.845 52.037 -0.947 0.000 0.798 21 A CB -0.648 17.836 19.000 -0.860 0.000 1.073 21 A HN 0.506 nan 8.150 nan 0.000 0.502 22 P HA 0.338 nan 4.420 nan 0.000 0.279 22 P C -1.401 175.635 177.300 -0.439 0.000 1.252 22 P CA -0.080 62.731 63.100 -0.481 0.000 0.811 22 P CB 0.313 31.873 31.700 -0.233 0.000 1.035 23 Y N 0.717 120.921 120.300 -0.161 0.000 2.827 23 Y HA 0.206 4.756 4.550 -0.000 0.000 0.373 23 Y C 0.231 176.020 175.900 -0.186 0.000 1.198 23 Y CA -0.714 57.247 58.100 -0.231 0.000 1.589 23 Y CB -0.823 37.204 38.460 -0.721 0.000 1.682 23 Y HN 0.322 nan 8.280 nan 0.000 0.506 24 D N -2.697 117.719 120.400 0.027 0.000 2.538 24 D HA 0.207 4.847 4.640 -0.000 0.000 0.231 24 D C -0.335 176.006 176.300 0.068 0.000 1.229 24 D CA -0.008 54.007 54.000 0.024 0.000 0.828 24 D CB 0.750 41.543 40.800 -0.012 0.000 1.035 24 D HN 0.010 nan 8.370 nan 0.000 0.495 25 D N 0.271 120.745 120.400 0.123 0.000 2.653 25 D HA 0.079 4.719 4.640 -0.000 0.000 0.258 25 D C -1.267 175.156 176.300 0.207 0.000 1.252 25 D CA -0.725 53.357 54.000 0.137 0.000 0.777 25 D CB 1.721 42.585 40.800 0.106 0.000 1.339 25 D HN -0.034 nan 8.370 nan 0.000 0.422 26 K N 1.930 122.435 120.400 0.175 0.000 2.336 26 K HA 0.087 4.407 4.320 -0.000 0.000 0.290 26 K C -0.857 175.869 176.600 0.211 0.000 1.067 26 K CA -0.001 56.406 56.287 0.199 0.000 0.962 26 K CB 0.053 32.634 32.500 0.136 0.000 1.008 26 K HN 0.370 nan 8.250 nan 0.000 0.467 27 H N 1.901 121.097 119.070 0.210 0.000 2.472 27 H HA 0.254 4.810 4.556 -0.000 0.000 0.335 27 H C -0.976 174.426 175.328 0.123 0.000 1.136 27 H CA 0.051 56.172 56.048 0.122 0.000 1.264 27 H CB 1.609 31.451 29.762 0.134 0.000 1.486 27 H HN 0.518 nan 8.280 nan 0.000 0.517 28 T N 5.312 119.580 114.554 -0.477 0.000 2.912 28 T HA 0.229 4.579 4.350 -0.000 0.000 0.326 28 T C -0.962 173.651 174.700 -0.145 0.000 1.080 28 T CA -0.458 61.554 62.100 -0.146 0.000 1.000 28 T CB -0.413 68.405 68.868 -0.083 0.000 1.008 28 T HN 0.349 nan 8.240 nan 0.000 0.473 29 Y N 1.581 121.912 120.300 0.052 0.000 2.408 29 Y HA 0.594 5.144 4.550 -0.000 0.000 0.324 29 Y C 0.851 176.971 175.900 0.366 0.000 1.302 29 Y CA -0.747 57.411 58.100 0.097 0.000 1.384 29 Y CB 0.770 39.131 38.460 -0.166 0.000 1.367 29 Y HN 0.531 nan 8.280 nan 0.000 0.525 30 H N -0.264 118.868 119.070 0.103 0.000 2.797 30 H HA 0.678 5.234 4.556 -0.000 0.000 0.372 30 H C -1.047 174.281 175.328 0.001 0.000 1.168 30 H CA -1.145 54.920 56.048 0.029 0.000 1.163 30 H CB 1.483 31.243 29.762 -0.004 0.000 1.778 30 H HN 0.409 nan 8.280 nan 0.000 0.551 31 I N 0.676 121.278 120.570 0.053 0.000 2.686 31 I HA 0.318 4.488 4.170 -0.000 0.000 0.295 31 I C -0.581 175.491 176.117 -0.074 0.000 1.114 31 I CA -0.892 60.393 61.300 -0.025 0.000 1.038 31 I CB 2.521 40.474 38.000 -0.078 0.000 1.238 31 I HN 0.165 nan 8.210 nan 0.000 0.420 32 K N 5.712 126.060 120.400 -0.088 0.000 2.293 32 K HA 0.631 4.951 4.320 -0.000 0.000 0.267 32 K C -1.192 175.295 176.600 -0.188 0.000 1.010 32 K CA -0.570 55.648 56.287 -0.116 0.000 0.875 32 K CB 1.335 33.789 32.500 -0.076 0.000 1.106 32 K HN 0.470 nan 8.250 nan 0.000 0.450 33 I N 2.187 122.594 120.570 -0.271 0.000 2.359 33 I HA 0.215 4.385 4.170 -0.000 0.000 0.294 33 I C 0.170 176.114 176.117 -0.288 0.000 0.987 33 I CA -0.381 60.697 61.300 -0.370 0.000 1.225 33 I CB 2.008 39.629 38.000 -0.632 0.000 1.366 33 I HN 0.374 nan 8.210 nan 0.000 0.466 34 T N 4.379 118.774 114.554 -0.264 0.000 2.879 34 T HA 0.229 4.579 4.350 -0.000 0.000 0.290 34 T C -0.356 174.233 174.700 -0.186 0.000 0.993 34 T CA -0.601 61.388 62.100 -0.185 0.000 0.975 34 T CB 0.911 69.704 68.868 -0.125 0.000 0.981 34 T HN 0.457 nan 8.240 nan 0.000 0.439 35 N N 2.920 121.543 118.700 -0.128 0.000 2.466 35 N HA 0.252 4.991 4.740 -0.000 0.000 0.263 35 N C 0.974 176.450 175.510 -0.056 0.000 1.178 35 N CA -0.382 52.612 53.050 -0.093 0.000 0.983 35 N CB 0.710 39.181 38.487 -0.026 0.000 1.331 35 N HN 0.703 nan 8.380 nan 0.000 0.500 36 A N 2.597 125.379 122.820 -0.064 0.000 2.119 36 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 36 A C 1.262 178.849 177.584 0.005 0.000 1.152 36 A CA 0.609 52.630 52.037 -0.027 0.000 0.708 36 A CB -0.564 18.421 19.000 -0.025 0.000 0.805 36 A HN 0.589 nan 8.150 nan 0.000 0.460 37 G N -1.837 106.977 108.800 0.024 0.000 2.683 37 G HA2 0.369 4.329 3.960 -0.000 0.000 0.260 37 G HA3 0.369 4.329 3.960 -0.000 0.000 0.260 37 G C 0.979 175.899 174.900 0.033 0.000 1.238 37 G CA 0.072 45.203 45.100 0.051 0.000 0.934 37 G HN 0.435 nan 8.290 nan 0.000 0.534 38 G N -1.203 107.617 108.800 0.034 0.000 2.595 38 G HA2 0.155 4.115 3.960 -0.000 0.000 0.213 38 G HA3 0.155 4.115 3.960 -0.000 0.000 0.213 38 G C 0.924 175.834 174.900 0.017 0.000 1.141 38 G CA -0.103 45.010 45.100 0.021 0.000 0.806 38 G HN 0.552 nan 8.290 nan 0.000 0.530 39 R N -0.456 120.056 120.500 0.021 0.000 2.856 39 R HA 0.557 4.897 4.340 -0.000 0.000 0.258 39 R C 0.076 176.385 176.300 0.015 0.000 1.066 39 R CA -0.924 55.180 56.100 0.007 0.000 1.045 39 R CB 1.286 31.580 30.300 -0.010 0.000 1.178 39 R HN -0.034 nan 8.270 nan 0.000 0.499 40 R N 0.688 121.185 120.500 -0.005 0.000 2.944 40 R HA 0.187 4.527 4.340 -0.000 0.000 0.279 40 R C 0.113 176.422 176.300 0.015 0.000 1.048 40 R CA 0.464 56.565 56.100 0.002 0.000 1.196 40 R CB 0.242 30.518 30.300 -0.040 0.000 1.134 40 R HN 0.589 nan 8.270 nan 0.000 0.525 41 I N -3.344 117.262 120.570 0.060 0.000 3.004 41 I HA 0.592 4.762 4.170 -0.000 0.000 0.305 41 I C -0.777 175.452 176.117 0.187 0.000 1.312 41 I CA -1.005 60.378 61.300 0.137 0.000 0.992 41 I CB 2.489 40.676 38.000 0.311 0.000 1.282 41 I HN 0.564 nan 8.210 nan 0.000 0.449 42 G N 3.581 112.535 108.800 0.256 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 -1.555 173.785 174.900 0.734 0.000 1.298 42 G CA -0.599 44.777 45.100 0.459 0.000 0.948 42 G HN 0.905 nan 8.290 nan 0.000 0.486 43 W N 0.900 122.504 121.300 0.506 0.000 3.033 43 W HA 0.817 5.477 4.660 -0.000 0.000 0.336 43 W C -0.986 175.517 176.519 -0.028 0.000 1.173 43 W CA -1.645 55.927 57.345 0.378 0.000 1.185 43 W CB 1.607 31.188 29.460 0.202 0.000 1.425 43 W HN 0.958 nan 8.180 nan 0.000 0.536 44 A N 3.236 126.197 122.820 0.234 0.000 2.572 44 A HA 0.728 5.048 4.320 -0.000 0.000 0.295 44 A C -1.768 175.907 177.584 0.153 0.000 1.072 44 A CA -0.792 51.201 52.037 -0.073 0.000 0.691 44 A CB 1.829 20.438 19.000 -0.652 0.000 1.291 44 A HN 0.478 nan 8.150 nan 0.000 0.404 45 I N 1.191 121.837 120.570 0.128 0.000 2.412 45 I HA 0.519 4.689 4.170 -0.000 0.000 0.296 45 I C 0.123 176.264 176.117 0.040 0.000 0.987 45 I CA -0.335 61.039 61.300 0.123 0.000 1.180 45 I CB 1.556 39.651 38.000 0.158 0.000 1.340 45 I HN 0.710 nan 8.210 nan 0.000 0.455 46 K N 3.510 123.934 120.400 0.040 0.000 2.443 46 K HA 0.524 4.843 4.320 -0.000 0.000 0.252 46 K C -0.363 176.245 176.600 0.013 0.000 0.933 46 K CA -0.384 55.913 56.287 0.015 0.000 0.792 46 K CB 2.347 34.852 32.500 0.008 0.000 1.185 46 K HN 0.839 nan 8.250 nan 0.000 0.425 47 T N -1.126 113.427 114.554 -0.000 0.000 2.889 47 T HA 0.341 4.691 4.350 -0.000 0.000 0.278 47 T C 0.606 175.292 174.700 -0.023 0.000 0.995 47 T CA -0.360 61.732 62.100 -0.013 0.000 0.966 47 T CB 1.428 70.286 68.868 -0.016 0.000 1.237 47 T HN 0.428 nan 8.240 nan 0.000 0.591 48 T N 0.865 115.395 114.554 -0.040 0.000 3.044 48 T HA 0.350 4.700 4.350 -0.000 0.000 0.260 48 T C 0.322 174.989 174.700 -0.055 0.000 1.019 48 T CA -0.339 61.735 62.100 -0.043 0.000 0.921 48 T CB -0.232 68.608 68.868 -0.047 0.000 1.053 48 T HN 0.613 nan 8.240 nan 0.000 0.533 49 N N 1.476 120.140 118.700 -0.060 0.000 2.722 49 N HA 0.209 4.949 4.740 -0.000 0.000 0.242 49 N C 0.949 176.426 175.510 -0.055 0.000 1.398 49 N CA -0.083 52.924 53.050 -0.072 0.000 0.755 49 N CB 0.699 39.117 38.487 -0.114 0.000 1.268 49 N HN 0.060 nan 8.380 nan 0.000 0.522 50 M N 0.258 119.835 119.600 -0.038 0.000 2.260 50 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 50 M C 1.597 177.883 176.300 -0.023 0.000 1.066 50 M CA 1.299 56.584 55.300 -0.024 0.000 1.082 50 M CB -0.369 32.220 32.600 -0.019 0.000 1.388 50 M HN 0.312 nan 8.290 nan 0.000 0.419 51 R N -0.106 120.372 120.500 -0.037 0.000 2.062 51 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 51 R C 2.515 178.794 176.300 -0.035 0.000 1.136 51 R CA 1.305 57.384 56.100 -0.035 0.000 0.948 51 R CB -0.304 29.969 30.300 -0.045 0.000 0.845 51 R HN 0.390 nan 8.270 nan 0.000 0.430 52 R N 0.471 120.928 120.500 -0.072 0.000 2.064 52 R HA 0.112 4.452 4.340 -0.000 0.000 0.221 52 R C 0.712 176.997 176.300 -0.024 0.000 1.136 52 R CA 0.432 56.481 56.100 -0.086 0.000 0.980 52 R CB 0.110 30.273 30.300 -0.228 0.000 0.876 52 R HN -0.001 nan 8.270 nan 0.000 0.437 53 L N -0.406 120.795 121.223 -0.037 0.000 2.469 53 L HA 0.531 4.870 4.340 -0.000 0.000 0.253 53 L C 0.330 177.222 176.870 0.037 0.000 1.143 53 L CA -0.668 54.181 54.840 0.015 0.000 0.804 53 L CB 1.218 43.267 42.059 -0.017 0.000 1.214 53 L HN 0.257 nan 8.230 nan 0.000 0.476 54 G N -0.220 108.621 108.800 0.067 0.000 2.759 54 G HA2 0.572 4.532 3.960 -0.000 0.000 0.297 54 G HA3 0.572 4.532 3.960 -0.000 0.000 0.297 54 G C -1.535 173.400 174.900 0.059 0.000 1.434 54 G CA -0.313 44.820 45.100 0.055 0.000 0.980 54 G HN 0.338 nan 8.290 nan 0.000 0.531 55 V N 0.583 120.521 119.914 0.040 0.000 3.046 55 V HA 0.929 5.049 4.120 -0.000 0.000 0.316 55 V C -0.896 175.216 176.094 0.030 0.000 1.104 55 V CA -0.711 61.612 62.300 0.039 0.000 1.006 55 V CB 2.318 34.170 31.823 0.048 0.000 1.058 55 V HN 0.966 nan 8.190 nan 0.000 0.440 56 D N 1.077 121.495 120.400 0.029 0.000 2.334 56 D HA 0.280 4.920 4.640 -0.000 0.000 0.182 56 D C -3.195 173.123 176.300 0.031 0.000 1.157 56 D CA -0.507 53.511 54.000 0.029 0.000 0.807 56 D CB 2.110 42.916 40.800 0.011 0.000 2.649 56 D HN 0.341 nan 8.370 nan 0.000 0.494 57 P HA 0.368 nan 4.420 nan 0.000 0.277 57 P C -2.209 175.185 177.300 0.156 0.000 1.240 57 P CA -1.343 61.815 63.100 0.097 0.000 0.798 57 P CB 0.770 32.541 31.700 0.118 0.000 0.979 58 P HA 0.036 nan 4.420 nan 0.000 0.245 58 P C -0.226 176.951 177.300 -0.204 0.000 1.206 58 P CA 0.698 63.796 63.100 -0.003 0.000 0.781 58 P CB 0.225 31.887 31.700 -0.063 0.000 0.994 59 S N -2.827 112.491 115.700 -0.637 0.000 2.586 59 S HA 0.721 5.191 4.470 -0.000 0.000 0.277 59 S C -0.539 173.001 174.600 -1.766 0.000 1.131 59 S CA -0.307 56.944 58.200 -1.582 0.000 0.848 59 S CB 1.574 63.904 63.200 -1.450 0.000 1.091 59 S HN 0.254 nan 8.310 nan 0.000 0.453 60 G N -0.182 107.187 108.800 -2.385 0.000 2.489 60 G HA2 0.598 4.558 3.960 -0.000 0.000 0.305 60 G HA3 0.598 4.558 3.960 -0.000 0.000 0.305 60 G C -1.999 172.556 174.900 -0.575 0.000 1.311 60 G CA -0.264 44.205 45.100 -1.052 0.000 0.813 60 G HN 1.378 nan 8.290 nan 0.000 0.480 61 V N 0.006 119.938 119.914 0.030 0.000 2.555 61 V HA 0.759 4.879 4.120 -0.000 0.000 0.302 61 V C -0.903 175.349 176.094 0.263 0.000 1.038 61 V CA -0.696 61.721 62.300 0.196 0.000 0.887 61 V CB 1.415 33.359 31.823 0.202 0.000 0.991 61 V HN 0.584 nan 8.190 nan 0.000 0.434 62 L N 3.579 124.963 121.223 0.268 0.000 2.409 62 L HA 0.536 4.876 4.340 -0.000 0.000 0.272 62 L C 0.188 177.132 176.870 0.123 0.000 0.980 62 L CA -0.009 54.955 54.840 0.207 0.000 0.826 62 L CB 1.758 43.944 42.059 0.212 0.000 1.268 62 L HN 0.614 nan 8.230 nan 0.000 0.407 63 D N 3.440 123.890 120.400 0.084 0.000 2.314 63 D HA 0.213 4.853 4.640 -0.000 0.000 0.252 63 D C -2.276 174.049 176.300 0.042 0.000 1.295 63 D CA -0.662 53.369 54.000 0.052 0.000 0.995 63 D CB 0.522 41.346 40.800 0.041 0.000 1.125 63 D HN 0.246 nan 8.370 nan 0.000 0.537 64 P HA 0.123 nan 4.420 nan 0.000 0.282 64 P C -0.240 177.066 177.300 0.011 0.000 1.249 64 P CA -0.062 63.050 63.100 0.020 0.000 0.806 64 P CB 1.263 32.973 31.700 0.016 0.000 0.984 65 S N -1.978 113.721 115.700 -0.000 0.000 2.981 65 S HA -0.228 4.242 4.470 -0.000 0.000 0.274 65 S C 0.531 175.127 174.600 -0.008 0.000 1.297 65 S CA 1.314 59.509 58.200 -0.008 0.000 1.266 65 S CB -1.566 61.632 63.200 -0.003 0.000 1.542 65 S HN 0.762 nan 8.310 nan 0.000 0.674 66 E N 1.567 121.768 120.200 0.002 0.000 2.371 66 E HA 0.435 4.785 4.350 -0.000 0.000 0.257 66 E C -0.036 176.556 176.600 -0.012 0.000 1.134 66 E CA -0.312 56.094 56.400 0.009 0.000 0.919 66 E CB 0.516 30.238 29.700 0.037 0.000 1.025 66 E HN 0.485 nan 8.360 nan 0.000 0.438 67 K N -0.024 120.370 120.400 -0.011 0.000 2.536 67 K HA 0.667 4.987 4.320 -0.000 0.000 0.269 67 K C -1.565 175.014 176.600 -0.035 0.000 0.965 67 K CA -0.992 55.267 56.287 -0.048 0.000 0.860 67 K CB 2.147 34.612 32.500 -0.057 0.000 1.423 67 K HN 0.269 nan 8.250 nan 0.000 0.438 68 V N 1.489 121.350 119.914 -0.089 0.000 3.114 68 V HA 0.567 4.686 4.120 -0.000 0.000 0.308 68 V C -1.920 174.111 176.094 -0.106 0.000 1.168 68 V CA -1.030 61.231 62.300 -0.065 0.000 1.015 68 V CB 2.185 33.997 31.823 -0.019 0.000 1.050 68 V HN 0.718 nan 8.190 nan 0.000 0.433 69 L N 6.499 127.689 121.223 -0.054 0.000 2.324 69 L HA 0.615 4.955 4.340 -0.000 0.000 0.274 69 L C -0.213 176.604 176.870 -0.087 0.000 1.012 69 L CA -0.081 54.727 54.840 -0.054 0.000 0.859 69 L CB 1.261 43.328 42.059 0.014 0.000 1.224 69 L HN 0.800 nan 8.230 nan 0.000 0.429 70 M N 3.833 123.351 119.600 -0.137 0.000 2.537 70 M HA 0.811 5.291 4.480 -0.000 0.000 0.324 70 M C -1.112 175.047 176.300 -0.236 0.000 1.187 70 M CA -0.467 54.748 55.300 -0.141 0.000 0.993 70 M CB 1.963 34.518 32.600 -0.074 0.000 1.666 70 M HN 0.557 nan 8.290 nan 0.000 0.461 71 A N 3.629 126.293 122.820 -0.259 0.000 2.260 71 A HA 0.626 4.946 4.320 -0.000 0.000 0.314 71 A C -0.705 176.826 177.584 -0.089 0.000 1.257 71 A CA -0.679 51.151 52.037 -0.346 0.000 0.871 71 A CB 0.535 19.290 19.000 -0.410 0.000 1.166 71 A HN 0.716 nan 8.150 nan 0.000 0.522 72 V N 2.648 122.573 119.914 0.017 0.000 2.481 72 V HA 0.509 4.629 4.120 -0.000 0.000 0.286 72 V C 0.400 176.641 176.094 0.245 0.000 1.042 72 V CA -0.282 62.107 62.300 0.149 0.000 0.928 72 V CB 1.377 33.332 31.823 0.220 0.000 0.986 72 V HN 0.922 nan 8.190 nan 0.000 0.462 73 S N 2.252 118.099 115.700 0.244 0.000 2.607 73 S HA 0.659 5.129 4.470 -0.000 0.000 0.303 73 S C -0.704 174.117 174.600 0.368 0.000 1.086 73 S CA -0.637 57.729 58.200 0.277 0.000 0.995 73 S CB 1.878 65.176 63.200 0.163 0.000 1.084 73 S HN 0.887 nan 8.310 nan 0.000 0.507 74 C N 2.167 121.721 119.300 0.423 0.000 2.522 74 C HA 0.511 4.971 4.460 -0.000 0.000 0.344 74 C C -0.417 174.788 174.990 0.358 0.000 1.104 74 C CA -0.671 58.603 59.018 0.427 0.000 1.317 74 C CB -0.187 27.984 27.740 0.719 0.000 1.896 74 C HN 1.015 nan 8.230 nan 0.000 0.443 75 D N 2.403 122.957 120.400 0.256 0.000 2.377 75 D HA 0.380 5.020 4.640 -0.000 0.000 0.245 75 D C 0.707 177.217 176.300 0.351 0.000 1.196 75 D CA 0.590 54.734 54.000 0.240 0.000 0.962 75 D CB 1.383 42.275 40.800 0.153 0.000 1.127 75 D HN 0.751 nan 8.370 nan 0.000 0.471 76 T N -0.723 113.994 114.554 0.271 0.000 2.855 76 T HA 0.427 4.777 4.350 -0.000 0.000 0.314 76 T C -0.018 174.905 174.700 0.373 0.000 1.077 76 T CA 0.082 62.331 62.100 0.249 0.000 1.095 76 T CB 0.045 68.998 68.868 0.142 0.000 0.987 76 T HN 0.401 nan 8.240 nan 0.000 0.546 77 F N -0.484 119.497 119.950 0.052 0.000 3.826 77 F HA 0.551 5.078 4.527 -0.000 0.000 0.329 77 F C -1.321 174.488 175.800 0.015 0.000 1.070 77 F CA -1.268 56.729 58.000 -0.004 0.000 0.835 77 F CB 0.811 39.759 39.000 -0.086 0.000 1.686 77 F HN 0.549 nan 8.300 nan 0.000 0.499 78 N N 0.422 119.285 118.700 0.273 0.000 2.750 78 N HA 0.401 5.141 4.740 -0.000 0.000 0.253 78 N C 0.460 176.053 175.510 0.138 0.000 1.408 78 N CA 0.347 53.444 53.050 0.078 0.000 0.780 78 N CB 1.360 39.896 38.487 0.080 0.000 1.191 78 N HN 1.032 nan 8.380 nan 0.000 0.511 79 A N 1.732 124.559 122.820 0.011 0.000 2.054 79 A HA -0.191 4.129 4.320 -0.000 0.000 0.223 79 A C 2.140 179.775 177.584 0.084 0.000 1.169 79 A CA 2.152 54.268 52.037 0.131 0.000 0.655 79 A CB -0.454 18.622 19.000 0.127 0.000 0.812 79 A HN 0.623 nan 8.150 nan 0.000 0.462 80 A N -0.815 122.033 122.820 0.047 0.000 1.933 80 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 80 A C 1.467 179.072 177.584 0.035 0.000 1.175 80 A CA 1.911 53.967 52.037 0.032 0.000 0.628 80 A CB -0.649 18.360 19.000 0.015 0.000 0.814 80 A HN 0.963 nan 8.150 nan 0.000 0.444 81 T N -1.915 112.666 114.554 0.045 0.000 3.305 81 T HA 0.663 5.013 4.350 -0.000 0.000 0.348 81 T C -0.825 173.896 174.700 0.035 0.000 1.394 81 T CA -0.571 61.549 62.100 0.033 0.000 1.549 81 T CB 0.645 69.529 68.868 0.026 0.000 0.962 81 T HN 0.400 nan 8.240 nan 0.000 0.609 82 E N 0.615 120.827 120.200 0.020 0.000 2.417 82 E HA 0.196 4.546 4.350 -0.000 0.000 0.280 82 E C -1.769 174.796 176.600 -0.059 0.000 1.112 82 E CA -0.914 55.469 56.400 -0.028 0.000 0.863 82 E CB 1.706 31.376 29.700 -0.050 0.000 1.346 82 E HN 0.452 nan 8.360 nan 0.000 0.443 83 D N 1.002 121.343 120.400 -0.098 0.000 2.255 83 D HA 0.325 4.965 4.640 -0.000 0.000 0.249 83 D C -0.038 176.195 176.300 -0.111 0.000 1.078 83 D CA -0.048 53.908 54.000 -0.074 0.000 0.896 83 D CB 1.061 41.830 40.800 -0.052 0.000 1.194 83 D HN 0.335 nan 8.370 nan 0.000 0.429 84 L N 1.924 123.135 121.223 -0.020 0.000 3.259 84 L HA 0.264 4.604 4.340 -0.000 0.000 0.292 84 L C 1.265 178.254 176.870 0.199 0.000 1.219 84 L CA -0.322 54.578 54.840 0.099 0.000 1.035 84 L CB 0.068 42.168 42.059 0.069 0.000 1.424 84 L HN 0.305 nan 8.230 nan 0.000 0.603 85 N N -0.107 118.643 118.700 0.082 0.000 2.254 85 N HA 0.117 4.857 4.740 -0.000 0.000 0.190 85 N C 0.190 175.712 175.510 0.021 0.000 1.107 85 N CA 0.071 53.153 53.050 0.053 0.000 0.869 85 N CB 0.342 38.850 38.487 0.036 0.000 0.983 85 N HN 0.274 nan 8.380 nan 0.000 0.487 86 N N 1.396 120.104 118.700 0.013 0.000 2.401 86 N HA 0.142 4.882 4.740 -0.000 0.000 0.264 86 N C -1.114 174.377 175.510 -0.032 0.000 1.238 86 N CA 0.077 53.120 53.050 -0.012 0.000 0.889 86 N CB 0.651 39.128 38.487 -0.017 0.000 1.196 86 N HN 0.152 nan 8.380 nan 0.000 0.511 87 D N 0.492 120.866 120.400 -0.045 0.000 2.181 87 D HA 0.453 5.093 4.640 -0.000 0.000 0.248 87 D C 0.119 176.353 176.300 -0.109 0.000 1.020 87 D CA 0.015 53.959 54.000 -0.094 0.000 0.891 87 D CB 1.931 42.651 40.800 -0.134 0.000 1.187 87 D HN -0.066 nan 8.370 nan 0.000 0.443 88 R N 0.746 121.191 120.500 -0.092 0.000 2.710 88 R HA 0.606 4.946 4.340 -0.000 0.000 0.270 88 R C -1.415 174.858 176.300 -0.045 0.000 1.021 88 R CA -0.694 55.368 56.100 -0.063 0.000 0.889 88 R CB 1.809 32.088 30.300 -0.034 0.000 1.243 88 R HN 0.384 nan 8.270 nan 0.000 0.464 89 I N 1.585 122.141 120.570 -0.024 0.000 2.418 89 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 89 I C -0.827 175.301 176.117 0.018 0.000 1.008 89 I CA -0.677 60.621 61.300 -0.004 0.000 1.104 89 I CB 1.825 39.825 38.000 -0.001 0.000 1.264 89 I HN 0.529 nan 8.210 nan 0.000 0.438 90 C N 8.175 127.495 119.300 0.034 0.000 2.303 90 C HA 0.571 5.031 4.460 -0.000 0.000 0.326 90 C C -0.087 174.967 174.990 0.107 0.000 1.285 90 C CA -0.465 58.593 59.018 0.067 0.000 1.675 90 C CB -0.055 27.723 27.740 0.062 0.000 2.289 90 C HN 0.523 nan 8.230 nan 0.000 0.512 91 I N 5.402 126.069 120.570 0.161 0.000 2.355 91 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 91 I C -0.099 176.299 176.117 0.468 0.000 0.999 91 I CA -0.093 61.356 61.300 0.247 0.000 1.163 91 I CB 1.377 39.456 38.000 0.131 0.000 1.316 91 I HN 0.663 nan 8.210 nan 0.000 0.454 92 E N 6.388 126.884 120.200 0.492 0.000 2.187 92 E HA 0.533 4.883 4.350 -0.000 0.000 0.268 92 E C -1.580 175.560 176.600 0.898 0.000 0.896 92 E CA -0.660 56.080 56.400 0.567 0.000 0.766 92 E CB 2.137 32.026 29.700 0.314 0.000 1.142 92 E HN 0.547 nan 8.360 nan 0.000 0.408 93 W N 1.273 122.850 121.300 0.463 0.000 3.137 93 W HA 0.700 5.360 4.660 -0.000 0.000 0.324 93 W C -1.253 175.403 176.519 0.227 0.000 1.253 93 W CA -0.775 56.854 57.345 0.473 0.000 1.183 93 W CB 1.290 30.969 29.460 0.366 0.000 1.424 93 W HN 0.375 nan 8.180 nan 0.000 0.566 94 T N 1.073 115.705 114.554 0.130 0.000 2.821 94 T HA 0.386 4.736 4.350 -0.000 0.000 0.306 94 T C -1.045 173.594 174.700 -0.102 0.000 1.313 94 T CA -0.721 61.265 62.100 -0.190 0.000 1.012 94 T CB 0.975 69.560 68.868 -0.472 0.000 1.298 94 T HN 0.618 nan 8.240 nan 0.000 0.502 95 N N 1.058 119.667 118.700 -0.152 0.000 2.354 95 N HA 0.443 5.183 4.740 -0.000 0.000 0.246 95 N C -0.212 175.104 175.510 -0.322 0.000 1.285 95 N CA -0.214 52.747 53.050 -0.148 0.000 0.925 95 N CB 0.508 38.930 38.487 -0.108 0.000 1.174 95 N HN 0.732 nan 8.380 nan 0.000 0.478 96 T N -2.085 112.260 114.554 -0.349 0.000 2.895 96 T HA 0.487 4.837 4.350 -0.000 0.000 0.283 96 T C -2.602 171.879 174.700 -0.365 0.000 1.014 96 T CA -1.964 59.784 62.100 -0.586 0.000 1.037 96 T CB 1.122 69.570 68.868 -0.701 0.000 1.006 96 T HN 0.229 nan 8.240 nan 0.000 0.468 97 P HA 0.083 nan 4.420 nan 0.000 0.261 97 P C 0.553 177.803 177.300 -0.083 0.000 1.173 97 P CA 0.043 63.062 63.100 -0.135 0.000 0.760 97 P CB 0.351 32.054 31.700 0.005 0.000 0.783 98 D N 2.005 122.372 120.400 -0.054 0.000 2.382 98 D HA -0.183 4.456 4.640 -0.000 0.000 0.194 98 D C 1.173 177.461 176.300 -0.020 0.000 1.026 98 D CA 2.128 56.107 54.000 -0.035 0.000 0.913 98 D CB -0.309 40.477 40.800 -0.023 0.000 0.894 98 D HN 0.606 nan 8.370 nan 0.000 0.453 99 G N -0.728 108.070 108.800 -0.003 0.000 3.712 99 G HA2 0.569 4.529 3.960 -0.000 0.000 0.327 99 G HA3 0.569 4.529 3.960 -0.000 0.000 0.327 99 G C -0.792 174.129 174.900 0.036 0.000 1.566 99 G CA 0.125 45.232 45.100 0.012 0.000 0.953 99 G HN 0.321 nan 8.290 nan 0.000 0.488 100 A N 0.892 123.730 122.820 0.030 0.000 2.311 100 A HA 0.956 5.275 4.320 -0.000 0.000 0.334 100 A C 0.324 177.966 177.584 0.097 0.000 1.139 100 A CA -0.223 51.866 52.037 0.086 0.000 0.830 100 A CB 1.518 20.549 19.000 0.051 0.000 1.234 100 A HN 1.573 nan 8.150 nan 0.000 0.483 101 A N 0.902 123.816 122.820 0.156 0.000 2.301 101 A HA 0.550 4.869 4.320 -0.000 0.000 0.312 101 A C 0.089 177.779 177.584 0.177 0.000 1.182 101 A CA -0.613 51.503 52.037 0.131 0.000 0.826 101 A CB 0.132 19.195 19.000 0.105 0.000 1.134 101 A HN 0.736 nan 8.150 nan 0.000 0.501 102 K N 1.784 122.263 120.400 0.131 0.000 2.062 102 K HA 0.082 4.402 4.320 -0.000 0.000 0.251 102 K C -0.305 176.392 176.600 0.161 0.000 1.113 102 K CA 0.727 57.102 56.287 0.147 0.000 1.096 102 K CB -0.301 32.263 32.500 0.106 0.000 1.099 102 K HN 0.689 nan 8.250 nan 0.000 0.350 103 Q N 3.413 123.355 119.800 0.237 0.000 2.520 103 Q HA 0.050 4.389 4.340 -0.000 0.000 0.237 103 Q C -1.500 174.648 176.000 0.246 0.000 0.875 103 Q CA -0.603 55.311 55.803 0.185 0.000 1.028 103 Q CB 0.566 29.353 28.738 0.082 0.000 1.534 103 Q HN 0.422 nan 8.270 nan 0.000 0.471 104 F N 3.518 123.520 119.950 0.086 0.000 2.608 104 F HA 0.195 4.722 4.527 -0.000 0.000 0.380 104 F C -0.288 175.302 175.800 -0.350 0.000 1.083 104 F CA 0.824 58.876 58.000 0.086 0.000 1.266 104 F CB 0.460 39.455 39.000 -0.007 0.000 1.076 104 F HN 0.411 nan 8.300 nan 0.000 0.574 105 R N 6.023 125.329 120.500 -1.990 0.000 2.412 105 R HA 0.163 4.503 4.340 -0.000 0.000 0.304 105 R C 1.096 176.490 176.300 -1.510 0.000 1.066 105 R CA -0.777 54.258 56.100 -1.774 0.000 0.923 105 R CB 1.358 30.516 30.300 -1.902 0.000 1.156 105 R HN 0.811 nan 8.270 nan 0.000 0.513 106 R N 2.467 122.482 120.500 -0.808 0.000 2.165 106 R HA -0.278 4.061 4.340 -0.000 0.000 0.254 106 R C 0.645 176.879 176.300 -0.110 0.000 1.153 106 R CA 2.439 58.371 56.100 -0.280 0.000 0.971 106 R CB -0.022 30.235 30.300 -0.072 0.000 0.878 106 R HN 0.565 nan 8.270 nan 0.000 0.449 107 E N -0.165 119.866 120.200 -0.282 0.000 2.086 107 E HA -0.235 4.115 4.350 -0.000 0.000 0.200 107 E C 1.689 178.291 176.600 0.003 0.000 1.012 107 E CA 1.881 58.184 56.400 -0.162 0.000 0.812 107 E CB -0.500 29.043 29.700 -0.263 0.000 0.743 107 E HN 0.456 nan 8.360 nan 0.000 0.453 108 W N -0.297 120.947 121.300 -0.094 0.000 2.296 108 W HA -0.213 4.447 4.660 -0.000 0.000 0.296 108 W C 1.851 178.235 176.519 -0.224 0.000 1.220 108 W CA 0.924 58.164 57.345 -0.174 0.000 1.223 108 W CB -1.052 28.247 29.460 -0.269 0.000 1.139 108 W HN 0.151 nan 8.180 nan 0.000 0.534 109 F N -0.440 119.612 119.950 0.169 0.000 2.220 109 F HA -0.089 4.437 4.527 -0.000 0.000 0.290 109 F C 2.553 178.395 175.800 0.070 0.000 1.080 109 F CA 1.247 59.323 58.000 0.127 0.000 1.318 109 F CB -1.251 37.840 39.000 0.152 0.000 1.063 109 F HN -0.178 nan 8.300 nan 0.000 0.498 110 Q N 0.480 120.412 119.800 0.219 0.000 2.077 110 Q HA -0.082 4.257 4.340 -0.000 0.000 0.206 110 Q C 1.619 177.658 176.000 0.065 0.000 0.989 110 Q CA 1.116 56.986 55.803 0.111 0.000 0.853 110 Q CB -0.796 27.981 28.738 0.064 0.000 0.907 110 Q HN 0.409 nan 8.270 nan 0.000 0.418 111 G N 0.404 109.235 108.800 0.052 0.000 2.712 111 G HA2 0.005 3.965 3.960 -0.000 0.000 0.258 111 G HA3 0.005 3.965 3.960 -0.000 0.000 0.258 111 G C -0.966 173.942 174.900 0.013 0.000 1.241 111 G CA -0.550 44.567 45.100 0.028 0.000 0.923 111 G HN 0.124 nan 8.290 nan 0.000 0.548 112 D N -0.417 119.985 120.400 0.003 0.000 2.425 112 D HA 0.491 5.130 4.640 -0.000 0.000 0.247 112 D C 0.791 177.076 176.300 -0.025 0.000 1.147 112 D CA 1.860 55.855 54.000 -0.008 0.000 0.879 112 D CB 1.069 41.864 40.800 -0.008 0.000 1.179 112 D HN 0.738 nan 8.370 nan 0.000 0.456 113 G N 1.026 109.805 108.800 -0.035 0.000 2.368 113 G HA2 0.204 4.164 3.960 -0.000 0.000 0.269 113 G HA3 0.204 4.164 3.960 -0.000 0.000 0.269 113 G C -1.445 173.413 174.900 -0.069 0.000 1.291 113 G CA -0.938 44.126 45.100 -0.060 0.000 0.903 113 G HN 0.405 nan 8.290 nan 0.000 0.483 114 M N 0.187 119.726 119.600 -0.102 0.000 2.436 114 M HA 0.726 5.206 4.480 -0.000 0.000 0.331 114 M C -1.015 175.184 176.300 -0.168 0.000 1.135 114 M CA -0.883 54.347 55.300 -0.117 0.000 0.987 114 M CB 2.377 34.906 32.600 -0.118 0.000 1.687 114 M HN 0.418 nan 8.290 nan 0.000 0.445 115 V N 3.849 123.673 119.914 -0.151 0.000 2.577 115 V HA 0.529 4.649 4.120 -0.000 0.000 0.303 115 V C -0.824 175.118 176.094 -0.253 0.000 1.042 115 V CA -0.612 61.588 62.300 -0.168 0.000 0.872 115 V CB 2.324 34.148 31.823 0.003 0.000 0.998 115 V HN 0.798 nan 8.190 nan 0.000 0.423 116 R N 4.145 124.319 120.500 -0.543 0.000 2.486 116 R HA 0.727 5.067 4.340 -0.000 0.000 0.286 116 R C -0.581 175.293 176.300 -0.711 0.000 0.999 116 R CA -0.637 54.945 56.100 -0.863 0.000 0.993 116 R CB 1.351 30.559 30.300 -1.820 0.000 1.084 116 R HN 0.659 nan 8.270 nan 0.000 0.487 117 R N 2.125 122.426 120.500 -0.332 0.000 2.807 117 R HA 0.446 4.786 4.340 -0.000 0.000 0.276 117 R C -1.056 175.428 176.300 0.307 0.000 0.979 117 R CA -1.057 55.090 56.100 0.079 0.000 0.928 117 R CB 2.361 32.709 30.300 0.080 0.000 1.191 117 R HN 0.358 nan 8.270 nan 0.000 0.471 118 K N 1.547 122.191 120.400 0.407 0.000 2.535 118 K HA 0.306 4.625 4.320 -0.000 0.000 0.251 118 K C -1.379 175.313 176.600 0.153 0.000 0.942 118 K CA -0.645 55.806 56.287 0.274 0.000 0.798 118 K CB 1.734 34.388 32.500 0.257 0.000 1.267 118 K HN 0.537 nan 8.250 nan 0.000 0.434 119 N N 4.268 123.024 118.700 0.093 0.000 2.400 119 N HA 0.374 5.114 4.740 -0.000 0.000 0.288 119 N C -1.098 174.425 175.510 0.022 0.000 1.024 119 N CA -0.429 52.653 53.050 0.052 0.000 0.894 119 N CB 1.533 40.045 38.487 0.040 0.000 1.173 119 N HN 0.435 nan 8.380 nan 0.000 0.487 120 L N 4.052 125.279 121.223 0.006 0.000 2.318 120 L HA 0.426 4.766 4.340 -0.000 0.000 0.277 120 L C -2.368 174.487 176.870 -0.024 0.000 1.008 120 L CA -1.729 53.104 54.840 -0.012 0.000 0.846 120 L CB 2.063 44.111 42.059 -0.019 0.000 1.220 120 L HN 0.177 nan 8.230 nan 0.000 0.423 121 P HA 0.304 nan 4.420 nan 0.000 0.286 121 P C -0.659 176.587 177.300 -0.090 0.000 1.261 121 P CA -0.581 62.484 63.100 -0.057 0.000 0.821 121 P CB 1.531 33.205 31.700 -0.044 0.000 1.013 122 I N 1.953 122.421 120.570 -0.170 0.000 2.342 122 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 122 I C 0.817 176.726 176.117 -0.345 0.000 1.010 122 I CA -0.407 60.713 61.300 -0.300 0.000 1.308 122 I CB 0.037 37.678 38.000 -0.598 0.000 1.400 122 I HN 0.312 nan 8.210 nan 0.000 0.488 123 E N 5.472 125.530 120.200 -0.237 0.000 2.113 123 E HA 0.304 4.654 4.350 -0.000 0.000 0.273 123 E C -1.486 175.049 176.600 -0.109 0.000 0.924 123 E CA -0.669 55.651 56.400 -0.132 0.000 0.764 123 E CB 0.830 30.518 29.700 -0.020 0.000 1.104 123 E HN 0.331 nan 8.360 nan 0.000 0.406 124 Y N 2.812 123.167 120.300 0.092 0.000 2.404 124 Y HA 0.182 4.732 4.550 -0.000 0.000 0.344 124 Y C 0.387 176.426 175.900 0.232 0.000 0.995 124 Y CA -0.636 57.577 58.100 0.189 0.000 1.201 124 Y CB 0.597 39.138 38.460 0.134 0.000 1.151 124 Y HN 0.397 nan 8.280 nan 0.000 0.517 125 N N 4.458 123.424 118.700 0.443 0.000 2.457 125 N HA 0.372 5.112 4.740 -0.000 0.000 0.250 125 N C -1.071 174.561 175.510 0.205 0.000 0.982 125 N CA -0.197 53.009 53.050 0.260 0.000 0.941 125 N CB 0.456 39.051 38.487 0.179 0.000 1.120 125 N HN 0.588 nan 8.380 nan 0.000 0.505 126 L N 0.000 121.307 121.223 0.141 0.000 2.949 126 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 126 L CA 0.000 54.871 54.840 0.052 0.000 0.813 126 L CB 0.000 42.106 42.059 0.079 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502