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_G 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 -0.048 0.000 1.107 3 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 4 V N 0.760 120.644 119.914 -0.050 0.000 2.555 4 V HA 0.835 4.955 4.120 0.000 0.000 0.302 4 V C -3.008 173.055 176.094 -0.052 0.000 1.038 4 V CA -2.349 59.925 62.300 -0.042 0.000 0.887 4 V CB 1.101 32.905 31.823 -0.031 0.000 0.991 4 V HN 0.776 nan 8.190 nan 0.000 0.434 5 P HA 0.227 nan 4.420 nan 0.000 0.264 5 P C -2.668 174.605 177.300 -0.045 0.000 1.179 5 P CA -0.385 62.680 63.100 -0.059 0.000 0.763 5 P CB -0.445 31.230 31.700 -0.042 0.000 0.806 6 P HA 0.208 nan 4.420 nan 0.000 0.276 6 P C 0.488 177.843 177.300 0.091 0.000 1.252 6 P CA -0.059 63.034 63.100 -0.013 0.000 0.802 6 P CB 0.489 32.122 31.700 -0.111 0.000 1.035 7 G N 0.390 109.301 108.800 0.184 0.000 2.562 7 G HA2 0.388 4.349 3.960 0.000 0.000 0.275 7 G HA3 0.388 4.349 3.960 0.000 0.000 0.275 7 G C -0.759 174.366 174.900 0.375 0.000 1.196 7 G CA -0.531 44.691 45.100 0.203 0.000 0.908 7 G HN 0.496 nan 8.290 nan 0.000 0.524 8 D N -1.144 119.403 120.400 0.245 0.000 2.348 8 D HA 0.472 5.112 4.640 0.000 0.000 0.249 8 D C 0.521 176.836 176.300 0.024 0.000 1.110 8 D CA -0.421 53.729 54.000 0.251 0.000 0.967 8 D CB 1.204 42.107 40.800 0.171 0.000 1.139 8 D HN 0.509 nan 8.370 nan 0.000 0.466 9 I N -2.738 117.718 120.570 -0.189 0.000 2.957 9 I HA 0.548 4.718 4.170 0.000 0.000 0.310 9 I C -0.688 175.274 176.117 -0.257 0.000 1.063 9 I CA -1.185 59.895 61.300 -0.367 0.000 1.033 9 I CB 1.663 39.204 38.000 -0.765 0.000 1.230 9 I HN 0.026 nan 8.210 nan 0.000 0.447 10 N N 1.687 120.248 118.700 -0.231 0.000 2.321 10 N HA 0.590 5.331 4.740 0.000 0.000 0.299 10 N C -1.080 174.320 175.510 -0.184 0.000 1.048 10 N CA -0.367 52.585 53.050 -0.164 0.000 0.836 10 N CB 2.323 40.746 38.487 -0.108 0.000 1.269 10 N HN 0.865 nan 8.380 nan 0.000 0.486 11 T N -1.085 113.383 114.554 -0.144 0.000 2.908 11 T HA 0.560 4.910 4.350 0.000 0.000 0.290 11 T C -0.513 174.133 174.700 -0.091 0.000 1.034 11 T CA -0.886 61.132 62.100 -0.137 0.000 1.010 11 T CB 2.021 70.802 68.868 -0.145 0.000 1.068 11 T HN 0.260 nan 8.240 nan 0.000 0.481 12 Q N 1.805 121.554 119.800 -0.085 0.000 2.303 12 Q HA 0.365 4.706 4.340 0.000 0.000 0.267 12 Q C -2.640 173.333 176.000 -0.044 0.000 1.011 12 Q CA -2.064 53.706 55.803 -0.056 0.000 0.740 12 Q CB 2.462 31.172 28.738 -0.047 0.000 1.250 12 Q HN 0.479 nan 8.270 nan 0.000 0.458 13 P HA 0.022 nan 4.420 nan 0.000 0.280 13 P C 0.246 177.519 177.300 -0.044 0.000 1.278 13 P CA -0.049 63.031 63.100 -0.035 0.000 0.787 13 P CB 0.574 32.256 31.700 -0.031 0.000 1.163 14 G N -1.715 107.063 108.800 -0.036 0.000 4.432 14 G HA2 0.342 4.303 3.960 0.000 0.000 0.294 14 G HA3 0.342 4.303 3.960 0.000 0.000 0.294 14 G C 0.388 175.273 174.900 -0.025 0.000 1.141 14 G CA 0.016 45.093 45.100 -0.038 0.000 0.895 14 G HN 0.423 nan 8.290 nan 0.000 0.548 15 S N -0.858 114.829 115.700 -0.022 0.000 2.126 15 S HA 0.184 4.655 4.470 0.000 0.000 0.242 15 S C 0.316 174.908 174.600 -0.014 0.000 0.898 15 S CA 0.368 58.560 58.200 -0.013 0.000 1.395 15 S CB 0.450 63.645 63.200 -0.009 0.000 0.966 15 S HN 0.700 nan 8.310 nan 0.000 0.435 16 K N 0.151 120.539 120.400 -0.021 0.000 2.644 16 K HA 0.638 4.958 4.320 0.000 0.000 0.284 16 K C -1.874 174.707 176.600 -0.032 0.000 1.023 16 K CA -0.921 55.351 56.287 -0.025 0.000 0.809 16 K CB 0.976 33.463 32.500 -0.022 0.000 1.504 16 K HN 0.069 nan 8.250 nan 0.000 0.365 17 I N 1.688 122.236 120.570 -0.035 0.000 2.649 17 I HA 0.303 4.473 4.170 0.000 0.000 0.289 17 I C -1.719 174.365 176.117 -0.056 0.000 1.222 17 I CA -0.671 60.591 61.300 -0.064 0.000 1.046 17 I CB 2.166 40.136 38.000 -0.051 0.000 1.272 17 I HN 0.565 nan 8.210 nan 0.000 0.425 18 V N 7.572 127.409 119.914 -0.127 0.000 2.472 18 V HA 0.478 4.598 4.120 0.000 0.000 0.290 18 V C -0.631 175.364 176.094 -0.164 0.000 1.037 18 V CA -0.474 61.801 62.300 -0.042 0.000 0.908 18 V CB 1.545 33.380 31.823 0.020 0.000 0.985 18 V HN 0.445 nan 8.190 nan 0.000 0.454 19 F N 3.113 122.960 119.950 -0.173 0.000 2.426 19 F HA 0.485 5.012 4.527 0.000 0.000 0.348 19 F C 0.601 176.616 175.800 0.357 0.000 1.124 19 F CA -0.942 57.090 58.000 0.052 0.000 1.008 19 F CB 1.132 40.185 39.000 0.089 0.000 1.139 19 F HN 0.428 nan 8.300 nan 0.000 0.452 20 N N 2.122 121.104 118.700 0.469 0.000 2.479 20 N HA 0.550 5.290 4.740 0.000 0.000 0.285 20 N C -0.007 175.518 175.510 0.025 0.000 1.075 20 N CA -0.345 52.838 53.050 0.221 0.000 0.967 20 N CB 2.015 40.543 38.487 0.068 0.000 1.137 20 N HN 0.666 nan 8.380 nan 0.000 0.472 21 A N 2.792 125.385 122.820 -0.378 0.000 2.346 21 A HA 0.383 4.703 4.320 0.000 0.000 0.255 21 A C -1.869 175.455 177.584 -0.432 0.000 1.113 21 A CA -0.627 50.837 52.037 -0.955 0.000 0.798 21 A CB -0.669 17.802 19.000 -0.882 0.000 1.073 21 A HN 0.508 nan 8.150 nan 0.000 0.502 22 P HA 0.323 nan 4.420 nan 0.000 0.279 22 P C -1.412 175.633 177.300 -0.425 0.000 1.252 22 P CA -0.051 62.763 63.100 -0.477 0.000 0.811 22 P CB 0.282 31.844 31.700 -0.230 0.000 1.035 23 Y N 0.799 121.005 120.300 -0.156 0.000 2.827 23 Y HA 0.221 4.772 4.550 0.000 0.000 0.373 23 Y C 0.137 175.932 175.900 -0.176 0.000 1.198 23 Y CA -0.736 57.231 58.100 -0.222 0.000 1.589 23 Y CB -0.775 37.268 38.460 -0.695 0.000 1.682 23 Y HN 0.325 nan 8.280 nan 0.000 0.506 24 D N -2.614 117.811 120.400 0.043 0.000 2.599 24 D HA 0.206 4.846 4.640 0.000 0.000 0.249 24 D C -0.564 175.780 176.300 0.073 0.000 1.313 24 D CA -0.080 53.941 54.000 0.036 0.000 0.815 24 D CB 0.744 41.542 40.800 -0.003 0.000 1.077 24 D HN -0.012 nan 8.370 nan 0.000 0.492 25 D N 0.716 121.192 120.400 0.128 0.000 2.706 25 D HA 0.067 4.707 4.640 0.000 0.000 0.225 25 D C -1.131 175.294 176.300 0.209 0.000 1.241 25 D CA -0.686 53.398 54.000 0.140 0.000 0.784 25 D CB 2.020 42.887 40.800 0.112 0.000 1.521 25 D HN -0.006 nan 8.370 nan 0.000 0.461 26 K N 2.503 123.007 120.400 0.175 0.000 2.361 26 K HA 0.002 4.323 4.320 0.000 0.000 0.283 26 K C -0.803 175.923 176.600 0.210 0.000 1.078 26 K CA 0.127 56.533 56.287 0.199 0.000 1.041 26 K CB 0.063 32.645 32.500 0.136 0.000 0.932 26 K HN 0.380 nan 8.250 nan 0.000 0.462 27 H N 2.056 121.251 119.070 0.208 0.000 2.472 27 H HA 0.249 4.805 4.556 0.001 0.000 0.335 27 H C -0.970 174.431 175.328 0.121 0.000 1.136 27 H CA 0.020 56.140 56.048 0.121 0.000 1.264 27 H CB 1.583 31.426 29.762 0.136 0.000 1.486 27 H HN 0.533 nan 8.280 nan 0.000 0.517 28 T N 5.435 119.697 114.554 -0.486 0.000 2.912 28 T HA 0.231 4.581 4.350 0.000 0.000 0.326 28 T C -0.947 173.661 174.700 -0.154 0.000 1.080 28 T CA -0.462 61.547 62.100 -0.151 0.000 1.000 28 T CB -0.406 68.409 68.868 -0.087 0.000 1.008 28 T HN 0.350 nan 8.240 nan 0.000 0.473 29 Y N 1.533 121.857 120.300 0.040 0.000 2.408 29 Y HA 0.605 5.155 4.550 0.000 0.000 0.324 29 Y C 0.838 176.946 175.900 0.346 0.000 1.302 29 Y CA -0.790 57.361 58.100 0.085 0.000 1.384 29 Y CB 0.774 39.132 38.460 -0.169 0.000 1.367 29 Y HN 0.530 nan 8.280 nan 0.000 0.525 30 H N -0.330 118.801 119.070 0.100 0.000 2.797 30 H HA 0.682 5.239 4.556 0.000 0.000 0.372 30 H C -1.078 174.248 175.328 -0.002 0.000 1.168 30 H CA -1.135 54.928 56.048 0.026 0.000 1.163 30 H CB 1.508 31.266 29.762 -0.006 0.000 1.778 30 H HN 0.410 nan 8.280 nan 0.000 0.551 31 I N 0.671 121.270 120.570 0.049 0.000 2.686 31 I HA 0.315 4.485 4.170 0.000 0.000 0.295 31 I C -0.587 175.485 176.117 -0.076 0.000 1.114 31 I CA -0.896 60.388 61.300 -0.027 0.000 1.038 31 I CB 2.509 40.462 38.000 -0.079 0.000 1.238 31 I HN 0.161 nan 8.210 nan 0.000 0.420 32 K N 5.707 126.054 120.400 -0.088 0.000 2.293 32 K HA 0.633 4.953 4.320 0.000 0.000 0.267 32 K C -1.178 175.308 176.600 -0.190 0.000 1.010 32 K CA -0.571 55.646 56.287 -0.118 0.000 0.875 32 K CB 1.296 33.750 32.500 -0.077 0.000 1.106 32 K HN 0.469 nan 8.250 nan 0.000 0.450 33 I N 2.195 122.601 120.570 -0.272 0.000 2.359 33 I HA 0.217 4.387 4.170 0.000 0.000 0.294 33 I C 0.166 176.110 176.117 -0.288 0.000 0.987 33 I CA -0.388 60.690 61.300 -0.370 0.000 1.225 33 I CB 2.013 39.634 38.000 -0.632 0.000 1.366 33 I HN 0.374 nan 8.210 nan 0.000 0.466 34 T N 4.334 118.730 114.554 -0.263 0.000 2.881 34 T HA 0.233 4.583 4.350 0.000 0.000 0.290 34 T C -0.374 174.216 174.700 -0.184 0.000 1.000 34 T CA -0.605 61.384 62.100 -0.184 0.000 0.978 34 T CB 0.945 69.738 68.868 -0.125 0.000 0.997 34 T HN 0.462 nan 8.240 nan 0.000 0.443 35 N N 2.902 121.526 118.700 -0.125 0.000 2.421 35 N HA 0.253 4.994 4.740 0.000 0.000 0.260 35 N C 0.970 176.448 175.510 -0.053 0.000 1.173 35 N CA -0.375 52.622 53.050 -0.089 0.000 0.960 35 N CB 0.719 39.192 38.487 -0.023 0.000 1.273 35 N HN 0.703 nan 8.380 nan 0.000 0.497 36 A N 2.606 125.390 122.820 -0.060 0.000 2.119 36 A HA 0.185 4.505 4.320 0.000 0.000 0.216 36 A C 1.259 178.848 177.584 0.008 0.000 1.152 36 A CA 0.608 52.631 52.037 -0.025 0.000 0.708 36 A CB -0.564 18.423 19.000 -0.022 0.000 0.805 36 A HN 0.590 nan 8.150 nan 0.000 0.460 37 G N -1.857 106.959 108.800 0.027 0.000 2.683 37 G HA2 0.372 4.332 3.960 0.000 0.000 0.260 37 G HA3 0.372 4.332 3.960 0.000 0.000 0.260 37 G C 0.965 175.885 174.900 0.034 0.000 1.238 37 G CA 0.076 45.207 45.100 0.053 0.000 0.934 37 G HN 0.441 nan 8.290 nan 0.000 0.534 38 G N -1.216 107.604 108.800 0.033 0.000 2.656 38 G HA2 0.167 4.127 3.960 0.000 0.000 0.211 38 G HA3 0.167 4.127 3.960 0.000 0.000 0.211 38 G C 0.884 175.794 174.900 0.016 0.000 1.137 38 G CA -0.151 44.961 45.100 0.020 0.000 0.802 38 G HN 0.550 nan 8.290 nan 0.000 0.527 39 R N -0.264 120.248 120.500 0.021 0.000 2.828 39 R HA 0.545 4.885 4.340 0.000 0.000 0.264 39 R C 0.031 176.340 176.300 0.016 0.000 1.022 39 R CA -0.921 55.183 56.100 0.008 0.000 1.021 39 R CB 1.460 31.755 30.300 -0.009 0.000 1.163 39 R HN -0.031 nan 8.270 nan 0.000 0.494 40 R N 0.849 121.347 120.500 -0.004 0.000 2.924 40 R HA 0.122 4.462 4.340 0.000 0.000 0.272 40 R C 0.142 176.449 176.300 0.013 0.000 1.012 40 R CA 0.636 56.737 56.100 0.002 0.000 1.171 40 R CB 0.215 30.493 30.300 -0.036 0.000 1.086 40 R HN 0.607 nan 8.270 nan 0.000 0.489 41 I N -3.271 117.333 120.570 0.056 0.000 3.093 41 I HA 0.597 4.768 4.170 0.000 0.000 0.308 41 I C -0.763 175.457 176.117 0.171 0.000 1.303 41 I CA -1.009 60.366 61.300 0.126 0.000 0.975 41 I CB 2.487 40.663 38.000 0.294 0.000 1.286 41 I HN 0.561 nan 8.210 nan 0.000 0.459 42 G N 3.435 112.378 108.800 0.238 0.000 2.530 42 G HA2 0.677 4.637 3.960 0.000 0.000 0.316 42 G HA3 0.677 4.637 3.960 0.000 0.000 0.316 42 G C -1.579 173.741 174.900 0.700 0.000 1.298 42 G CA -0.590 44.770 45.100 0.434 0.000 0.948 42 G HN 0.902 nan 8.290 nan 0.000 0.486 43 W N 0.960 122.547 121.300 0.477 0.000 3.033 43 W HA 0.818 5.479 4.660 0.001 0.000 0.336 43 W C -0.983 175.507 176.519 -0.049 0.000 1.173 43 W CA -1.670 55.887 57.345 0.352 0.000 1.185 43 W CB 1.580 31.152 29.460 0.187 0.000 1.425 43 W HN 0.956 nan 8.180 nan 0.000 0.536 44 A N 3.372 126.313 122.820 0.201 0.000 2.572 44 A HA 0.730 5.050 4.320 0.000 0.000 0.295 44 A C -1.728 175.942 177.584 0.143 0.000 1.072 44 A CA -0.801 51.176 52.037 -0.100 0.000 0.691 44 A CB 1.820 20.393 19.000 -0.713 0.000 1.291 44 A HN 0.481 nan 8.150 nan 0.000 0.404 45 I N 1.147 121.791 120.570 0.124 0.000 2.437 45 I HA 0.515 4.685 4.170 0.000 0.000 0.298 45 I C 0.138 176.277 176.117 0.037 0.000 0.984 45 I CA -0.321 61.052 61.300 0.122 0.000 1.214 45 I CB 1.553 39.650 38.000 0.161 0.000 1.365 45 I HN 0.705 nan 8.210 nan 0.000 0.469 46 K N 3.458 123.880 120.400 0.038 0.000 2.443 46 K HA 0.503 4.824 4.320 0.000 0.000 0.252 46 K C -0.351 176.256 176.600 0.013 0.000 0.933 46 K CA -0.385 55.910 56.287 0.013 0.000 0.792 46 K CB 2.327 34.830 32.500 0.005 0.000 1.185 46 K HN 0.842 nan 8.250 nan 0.000 0.425 47 T N -1.088 113.466 114.554 0.000 0.000 2.889 47 T HA 0.337 4.687 4.350 0.000 0.000 0.278 47 T C 0.622 175.309 174.700 -0.022 0.000 0.995 47 T CA -0.341 61.752 62.100 -0.012 0.000 0.966 47 T CB 1.408 70.267 68.868 -0.015 0.000 1.237 47 T HN 0.429 nan 8.240 nan 0.000 0.591 48 T N 0.844 115.375 114.554 -0.038 0.000 3.040 48 T HA 0.350 4.700 4.350 0.000 0.000 0.266 48 T C 0.314 174.982 174.700 -0.054 0.000 1.005 48 T CA -0.342 61.733 62.100 -0.042 0.000 0.906 48 T CB -0.223 68.618 68.868 -0.046 0.000 1.082 48 T HN 0.610 nan 8.240 nan 0.000 0.531 49 N N 1.474 120.138 118.700 -0.060 0.000 2.722 49 N HA 0.213 4.953 4.740 0.000 0.000 0.242 49 N C 0.943 176.420 175.510 -0.055 0.000 1.398 49 N CA -0.088 52.919 53.050 -0.072 0.000 0.755 49 N CB 0.709 39.128 38.487 -0.113 0.000 1.268 49 N HN 0.056 nan 8.380 nan 0.000 0.522 50 M N 0.271 119.848 119.600 -0.039 0.000 2.260 50 M HA -0.145 4.336 4.480 0.000 0.000 0.261 50 M C 1.592 177.877 176.300 -0.024 0.000 1.066 50 M CA 1.299 56.584 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 0.313 nan 8.290 nan 0.000 0.419 51 R N -0.120 120.357 120.500 -0.038 0.000 2.066 51 R HA -0.076 4.264 4.340 0.000 0.000 0.232 51 R C 2.514 178.792 176.300 -0.037 0.000 1.131 51 R CA 1.287 57.366 56.100 -0.036 0.000 0.955 51 R CB -0.295 29.977 30.300 -0.046 0.000 0.851 51 R HN 0.391 nan 8.270 nan 0.000 0.432 52 R N 0.444 120.900 120.500 -0.073 0.000 2.064 52 R HA 0.116 4.457 4.340 0.000 0.000 0.221 52 R C 0.693 176.977 176.300 -0.026 0.000 1.136 52 R CA 0.422 56.469 56.100 -0.088 0.000 0.980 52 R CB 0.121 30.282 30.300 -0.233 0.000 0.876 52 R HN -0.002 nan 8.270 nan 0.000 0.437 53 L N -0.331 120.869 121.223 -0.038 0.000 2.454 53 L HA 0.525 4.865 4.340 0.000 0.000 0.256 53 L C 0.329 177.221 176.870 0.037 0.000 1.136 53 L CA -0.664 54.185 54.840 0.014 0.000 0.804 53 L CB 1.259 43.308 42.059 -0.017 0.000 1.181 53 L HN 0.260 nan 8.230 nan 0.000 0.469 54 G N -0.144 108.696 108.800 0.068 0.000 2.759 54 G HA2 0.577 4.537 3.960 0.000 0.000 0.297 54 G HA3 0.577 4.537 3.960 0.000 0.000 0.297 54 G C -1.518 173.418 174.900 0.059 0.000 1.434 54 G CA -0.310 44.823 45.100 0.055 0.000 0.980 54 G HN 0.338 nan 8.290 nan 0.000 0.531 55 V N 0.561 120.499 119.914 0.041 0.000 3.046 55 V HA 0.929 5.049 4.120 0.000 0.000 0.316 55 V C -0.903 175.210 176.094 0.031 0.000 1.104 55 V CA -0.718 61.606 62.300 0.040 0.000 1.006 55 V CB 2.317 34.170 31.823 0.050 0.000 1.058 55 V HN 0.966 nan 8.190 nan 0.000 0.440 56 D N 1.067 121.486 120.400 0.031 0.000 2.334 56 D HA 0.273 4.913 4.640 0.000 0.000 0.182 56 D C -3.199 173.121 176.300 0.033 0.000 1.157 56 D CA -0.495 53.523 54.000 0.031 0.000 0.807 56 D CB 2.063 42.870 40.800 0.012 0.000 2.649 56 D HN 0.344 nan 8.370 nan 0.000 0.494 57 P HA 0.367 nan 4.420 nan 0.000 0.277 57 P C -2.207 175.191 177.300 0.164 0.000 1.240 57 P CA -1.345 61.817 63.100 0.104 0.000 0.798 57 P CB 0.776 32.551 31.700 0.125 0.000 0.979 58 P HA 0.036 nan 4.420 nan 0.000 0.245 58 P C -0.236 176.945 177.300 -0.199 0.000 1.206 58 P CA 0.697 63.798 63.100 0.003 0.000 0.781 58 P CB 0.226 31.890 31.700 -0.059 0.000 0.994 59 S N -2.797 112.529 115.700 -0.625 0.000 2.565 59 S HA 0.719 5.189 4.470 0.000 0.000 0.274 59 S C -0.538 173.053 174.600 -1.682 0.000 1.144 59 S CA -0.318 56.953 58.200 -1.549 0.000 0.849 59 S CB 1.579 63.965 63.200 -1.357 0.000 1.103 59 S HN 0.249 nan 8.310 nan 0.000 0.455 60 G N -0.137 107.273 108.800 -2.316 0.000 2.489 60 G HA2 0.608 4.568 3.960 0.000 0.000 0.305 60 G HA3 0.608 4.568 3.960 0.000 0.000 0.305 60 G C -1.980 172.587 174.900 -0.555 0.000 1.311 60 G CA -0.290 44.209 45.100 -1.003 0.000 0.813 60 G HN 1.371 nan 8.290 nan 0.000 0.480 61 V N 0.006 119.934 119.914 0.023 0.000 2.555 61 V HA 0.755 4.875 4.120 0.000 0.000 0.302 61 V C -0.912 175.336 176.094 0.258 0.000 1.038 61 V CA -0.695 61.715 62.300 0.183 0.000 0.887 61 V CB 1.414 33.346 31.823 0.182 0.000 0.991 61 V HN 0.577 nan 8.190 nan 0.000 0.434 62 L N 3.591 124.972 121.223 0.263 0.000 2.409 62 L HA 0.532 4.873 4.340 0.000 0.000 0.272 62 L C 0.203 177.145 176.870 0.120 0.000 0.980 62 L CA -0.005 54.957 54.840 0.203 0.000 0.826 62 L CB 1.739 43.922 42.059 0.207 0.000 1.268 62 L HN 0.616 nan 8.230 nan 0.000 0.407 63 D N 3.491 123.940 120.400 0.082 0.000 2.314 63 D HA 0.201 4.841 4.640 0.000 0.000 0.252 63 D C -2.271 174.054 176.300 0.041 0.000 1.295 63 D CA -0.633 53.398 54.000 0.051 0.000 0.995 63 D CB 0.501 41.324 40.800 0.040 0.000 1.125 63 D HN 0.247 nan 8.370 nan 0.000 0.537 64 P HA 0.124 nan 4.420 nan 0.000 0.282 64 P C -0.253 177.053 177.300 0.011 0.000 1.249 64 P CA -0.066 63.046 63.100 0.019 0.000 0.806 64 P CB 1.280 32.989 31.700 0.016 0.000 0.984 65 S N -1.965 113.735 115.700 -0.000 0.000 2.981 65 S HA -0.227 4.243 4.470 0.000 0.000 0.274 65 S C 0.528 175.124 174.600 -0.008 0.000 1.297 65 S CA 1.306 59.502 58.200 -0.008 0.000 1.266 65 S CB -1.575 61.624 63.200 -0.003 0.000 1.542 65 S HN 0.760 nan 8.310 nan 0.000 0.674 66 E N 1.566 121.766 120.200 0.001 0.000 2.345 66 E HA 0.439 4.789 4.350 0.000 0.000 0.259 66 E C -0.038 176.554 176.600 -0.014 0.000 1.117 66 E CA -0.334 56.071 56.400 0.008 0.000 0.913 66 E CB 0.525 30.245 29.700 0.034 0.000 1.057 66 E HN 0.484 nan 8.360 nan 0.000 0.432 67 K N -0.020 120.372 120.400 -0.014 0.000 2.536 67 K HA 0.669 4.989 4.320 0.000 0.000 0.269 67 K C -1.553 175.023 176.600 -0.039 0.000 0.965 67 K CA -0.990 55.267 56.287 -0.051 0.000 0.860 67 K CB 2.152 34.617 32.500 -0.059 0.000 1.423 67 K HN 0.268 nan 8.250 nan 0.000 0.438 68 V N 1.488 121.345 119.914 -0.095 0.000 3.114 68 V HA 0.564 4.685 4.120 0.000 0.000 0.308 68 V C -1.912 174.116 176.094 -0.110 0.000 1.168 68 V CA -1.038 61.219 62.300 -0.071 0.000 1.015 68 V CB 2.184 33.989 31.823 -0.031 0.000 1.050 68 V HN 0.719 nan 8.190 nan 0.000 0.433 69 L N 6.476 127.664 121.223 -0.059 0.000 2.324 69 L HA 0.614 4.955 4.340 0.000 0.000 0.274 69 L C -0.228 176.589 176.870 -0.089 0.000 1.012 69 L CA -0.077 54.729 54.840 -0.056 0.000 0.859 69 L CB 1.245 43.311 42.059 0.012 0.000 1.224 69 L HN 0.798 nan 8.230 nan 0.000 0.429 70 M N 3.863 123.380 119.600 -0.139 0.000 2.537 70 M HA 0.803 5.284 4.480 0.000 0.000 0.324 70 M C -1.113 175.048 176.300 -0.232 0.000 1.187 70 M CA -0.467 54.747 55.300 -0.142 0.000 0.993 70 M CB 1.966 34.520 32.600 -0.076 0.000 1.666 70 M HN 0.557 nan 8.290 nan 0.000 0.461 71 A N 3.741 126.407 122.820 -0.257 0.000 2.249 71 A HA 0.623 4.943 4.320 0.000 0.000 0.314 71 A C -0.693 176.837 177.584 -0.089 0.000 1.290 71 A CA -0.674 51.158 52.037 -0.342 0.000 0.893 71 A CB 0.482 19.238 19.000 -0.406 0.000 1.165 71 A HN 0.717 nan 8.150 nan 0.000 0.530 72 V N 2.676 122.599 119.914 0.015 0.000 2.481 72 V HA 0.510 4.631 4.120 0.000 0.000 0.286 72 V C 0.392 176.631 176.094 0.241 0.000 1.042 72 V CA -0.288 62.100 62.300 0.146 0.000 0.928 72 V CB 1.373 33.325 31.823 0.215 0.000 0.986 72 V HN 0.921 nan 8.190 nan 0.000 0.462 73 S N 2.275 118.119 115.700 0.240 0.000 2.607 73 S HA 0.660 5.130 4.470 0.000 0.000 0.303 73 S C -0.711 174.106 174.600 0.362 0.000 1.086 73 S CA -0.639 57.725 58.200 0.273 0.000 0.995 73 S CB 1.884 65.180 63.200 0.161 0.000 1.084 73 S HN 0.885 nan 8.310 nan 0.000 0.507 74 C N 2.157 121.708 119.300 0.418 0.000 2.505 74 C HA 0.519 4.980 4.460 0.000 0.000 0.342 74 C C -0.435 174.766 174.990 0.351 0.000 1.121 74 C CA -0.661 58.609 59.018 0.420 0.000 1.306 74 C CB -0.131 28.037 27.740 0.712 0.000 1.897 74 C HN 1.013 nan 8.230 nan 0.000 0.446 75 D N 2.384 122.935 120.400 0.251 0.000 2.377 75 D HA 0.385 5.025 4.640 0.000 0.000 0.245 75 D C 0.698 177.207 176.300 0.349 0.000 1.196 75 D CA 0.576 54.719 54.000 0.238 0.000 0.962 75 D CB 1.412 42.302 40.800 0.151 0.000 1.127 75 D HN 0.752 nan 8.370 nan 0.000 0.471 76 T N -0.704 114.013 114.554 0.272 0.000 2.855 76 T HA 0.422 4.772 4.350 0.000 0.000 0.314 76 T C -0.006 174.923 174.700 0.380 0.000 1.077 76 T CA 0.105 62.358 62.100 0.254 0.000 1.095 76 T CB 0.043 68.998 68.868 0.145 0.000 0.987 76 T HN 0.402 nan 8.240 nan 0.000 0.546 77 F N -0.484 119.496 119.950 0.050 0.000 3.826 77 F HA 0.550 5.078 4.527 0.000 0.000 0.329 77 F C -1.308 174.501 175.800 0.014 0.000 1.070 77 F CA -1.255 56.741 58.000 -0.006 0.000 0.835 77 F CB 0.808 39.755 39.000 -0.088 0.000 1.686 77 F HN 0.547 nan 8.300 nan 0.000 0.499 78 N N 0.418 119.280 118.700 0.269 0.000 2.750 78 N HA 0.385 5.126 4.740 0.000 0.000 0.253 78 N C 0.458 176.050 175.510 0.136 0.000 1.408 78 N CA 0.342 53.438 53.050 0.077 0.000 0.780 78 N CB 1.338 39.871 38.487 0.077 0.000 1.191 78 N HN 1.037 nan 8.380 nan 0.000 0.511 79 A N 1.470 124.295 122.820 0.007 0.000 2.159 79 A HA -0.178 4.142 4.320 0.000 0.000 0.222 79 A C 1.960 179.591 177.584 0.079 0.000 1.163 79 A CA 2.055 54.165 52.037 0.122 0.000 0.664 79 A CB -0.324 18.749 19.000 0.122 0.000 0.803 79 A HN 0.600 nan 8.150 nan 0.000 0.470 80 A N -1.167 121.682 122.820 0.048 0.000 2.119 80 A HA 0.131 4.451 4.320 0.000 0.000 0.216 80 A C 2.166 179.768 177.584 0.031 0.000 1.152 80 A CA 2.026 54.082 52.037 0.032 0.000 0.708 80 A CB -0.508 18.503 19.000 0.017 0.000 0.805 80 A HN 0.753 nan 8.150 nan 0.000 0.460 81 T N -2.130 112.448 114.554 0.040 0.000 3.182 81 T HA 0.105 4.456 4.350 0.000 0.000 0.244 81 T C 0.763 175.469 174.700 0.011 0.000 0.981 81 T CA 0.182 62.298 62.100 0.025 0.000 1.182 81 T CB -0.538 68.346 68.868 0.027 0.000 1.043 81 T HN 0.494 nan 8.240 nan 0.000 0.424 82 E N 2.373 122.579 120.200 0.010 0.000 2.425 82 E HA 0.085 4.435 4.350 0.000 0.000 0.258 82 E C -0.591 175.966 176.600 -0.072 0.000 1.151 82 E CA -0.354 56.015 56.400 -0.052 0.000 0.958 82 E CB 0.409 30.030 29.700 -0.131 0.000 0.968 82 E HN 0.408 nan 8.360 nan 0.000 0.451 83 D N 0.604 120.948 120.400 -0.093 0.000 2.345 83 D HA 0.100 4.740 4.640 0.000 0.000 0.247 83 D C 0.090 176.331 176.300 -0.098 0.000 1.108 83 D CA -0.164 53.795 54.000 -0.067 0.000 0.894 83 D CB 0.799 41.572 40.800 -0.045 0.000 1.203 83 D HN 0.345 nan 8.370 nan 0.000 0.430 84 L N 1.892 123.107 121.223 -0.013 0.000 3.259 84 L HA 0.251 4.591 4.340 0.000 0.000 0.292 84 L C 1.285 178.276 176.870 0.202 0.000 1.219 84 L CA -0.335 54.569 54.840 0.106 0.000 1.035 84 L CB 0.044 42.150 42.059 0.079 0.000 1.424 84 L HN 0.313 nan 8.230 nan 0.000 0.603 85 N N -0.070 118.682 118.700 0.087 0.000 2.254 85 N HA 0.116 4.857 4.740 0.000 0.000 0.190 85 N C 0.179 175.704 175.510 0.026 0.000 1.107 85 N CA 0.080 53.165 53.050 0.058 0.000 0.869 85 N CB 0.340 38.850 38.487 0.038 0.000 0.983 85 N HN 0.279 nan 8.380 nan 0.000 0.487 86 N N 1.396 120.108 118.700 0.020 0.000 2.401 86 N HA 0.142 4.883 4.740 0.000 0.000 0.264 86 N C -1.123 174.373 175.510 -0.023 0.000 1.238 86 N CA 0.067 53.114 53.050 -0.006 0.000 0.889 86 N CB 0.665 39.145 38.487 -0.012 0.000 1.196 86 N HN 0.148 nan 8.380 nan 0.000 0.511 87 D N 0.510 120.890 120.400 -0.033 0.000 2.181 87 D HA 0.455 5.095 4.640 0.000 0.000 0.248 87 D C 0.129 176.369 176.300 -0.099 0.000 1.020 87 D CA 0.015 53.967 54.000 -0.081 0.000 0.891 87 D CB 1.938 42.671 40.800 -0.112 0.000 1.187 87 D HN -0.062 nan 8.370 nan 0.000 0.443 88 R N 0.723 121.172 120.500 -0.086 0.000 2.710 88 R HA 0.617 4.958 4.340 0.000 0.000 0.270 88 R C -1.427 174.847 176.300 -0.042 0.000 1.021 88 R CA -0.699 55.366 56.100 -0.058 0.000 0.889 88 R CB 1.810 32.093 30.300 -0.030 0.000 1.243 88 R HN 0.385 nan 8.270 nan 0.000 0.464 89 I N 1.480 122.037 120.570 -0.022 0.000 2.418 89 I HA 0.331 4.502 4.170 0.000 0.000 0.287 89 I C -0.852 175.277 176.117 0.020 0.000 1.008 89 I CA -0.684 60.614 61.300 -0.003 0.000 1.104 89 I CB 1.857 39.857 38.000 0.000 0.000 1.264 89 I HN 0.531 nan 8.210 nan 0.000 0.438 90 C N 8.143 127.464 119.300 0.035 0.000 2.303 90 C HA 0.574 5.034 4.460 0.000 0.000 0.326 90 C C -0.092 174.962 174.990 0.107 0.000 1.285 90 C CA -0.453 58.606 59.018 0.067 0.000 1.675 90 C CB -0.072 27.705 27.740 0.061 0.000 2.289 90 C HN 0.518 nan 8.230 nan 0.000 0.512 91 I N 5.416 126.083 120.570 0.162 0.000 2.382 91 I HA 0.388 4.559 4.170 0.000 0.000 0.286 91 I C -0.117 176.279 176.117 0.465 0.000 1.002 91 I CA -0.100 61.349 61.300 0.248 0.000 1.135 91 I CB 1.375 39.458 38.000 0.138 0.000 1.288 91 I HN 0.661 nan 8.210 nan 0.000 0.448 92 E N 6.392 126.882 120.200 0.483 0.000 2.199 92 E HA 0.543 4.893 4.350 0.000 0.000 0.269 92 E C -1.584 175.545 176.600 0.882 0.000 0.899 92 E CA -0.661 56.073 56.400 0.557 0.000 0.772 92 E CB 2.157 32.042 29.700 0.309 0.000 1.155 92 E HN 0.548 nan 8.360 nan 0.000 0.408 93 W N 1.171 122.750 121.300 0.465 0.000 3.137 93 W HA 0.697 5.357 4.660 0.000 0.000 0.324 93 W C -1.234 175.419 176.519 0.224 0.000 1.253 93 W CA -0.787 56.840 57.345 0.471 0.000 1.183 93 W CB 1.277 30.952 29.460 0.359 0.000 1.424 93 W HN 0.375 nan 8.180 nan 0.000 0.566 94 T N 0.987 115.610 114.554 0.116 0.000 2.821 94 T HA 0.383 4.734 4.350 0.000 0.000 0.306 94 T C -1.035 173.602 174.700 -0.105 0.000 1.313 94 T CA -0.721 61.259 62.100 -0.199 0.000 1.012 94 T CB 0.970 69.549 68.868 -0.480 0.000 1.298 94 T HN 0.617 nan 8.240 nan 0.000 0.502 95 N N 1.045 119.655 118.700 -0.151 0.000 2.354 95 N HA 0.442 5.182 4.740 0.000 0.000 0.246 95 N C -0.206 175.113 175.510 -0.318 0.000 1.285 95 N CA -0.212 52.750 53.050 -0.146 0.000 0.925 95 N CB 0.489 38.912 38.487 -0.107 0.000 1.174 95 N HN 0.734 nan 8.380 nan 0.000 0.478 96 T N -2.137 112.211 114.554 -0.344 0.000 2.895 96 T HA 0.492 4.843 4.350 0.000 0.000 0.283 96 T C -2.601 171.887 174.700 -0.353 0.000 1.014 96 T CA -1.956 59.797 62.100 -0.579 0.000 1.037 96 T CB 1.126 69.581 68.868 -0.688 0.000 1.006 96 T HN 0.229 nan 8.240 nan 0.000 0.468 97 P HA 0.081 nan 4.420 nan 0.000 0.261 97 P C 0.549 177.801 177.300 -0.081 0.000 1.173 97 P CA 0.041 63.064 63.100 -0.128 0.000 0.760 97 P CB 0.355 32.051 31.700 -0.006 0.000 0.783 98 D N 1.897 122.266 120.400 -0.052 0.000 2.382 98 D HA -0.182 4.458 4.640 0.000 0.000 0.194 98 D C 1.176 177.464 176.300 -0.020 0.000 1.026 98 D CA 2.147 56.126 54.000 -0.034 0.000 0.913 98 D CB -0.311 40.476 40.800 -0.023 0.000 0.894 98 D HN 0.609 nan 8.370 nan 0.000 0.453 99 G N -0.764 108.033 108.800 -0.005 0.000 3.712 99 G HA2 0.571 4.531 3.960 0.000 0.000 0.327 99 G HA3 0.571 4.531 3.960 0.000 0.000 0.327 99 G C -0.795 174.123 174.900 0.031 0.000 1.566 99 G CA 0.131 45.237 45.100 0.010 0.000 0.953 99 G HN 0.321 nan 8.290 nan 0.000 0.488 100 A N 0.877 123.712 122.820 0.024 0.000 2.311 100 A HA 0.963 5.283 4.320 0.000 0.000 0.334 100 A C 0.334 177.973 177.584 0.090 0.000 1.139 100 A CA -0.195 51.888 52.037 0.075 0.000 0.830 100 A CB 1.518 20.537 19.000 0.030 0.000 1.234 100 A HN 1.565 nan 8.150 nan 0.000 0.483 101 A N 0.779 123.690 122.820 0.151 0.000 2.306 101 A HA 0.572 4.892 4.320 0.000 0.000 0.314 101 A C 0.056 177.746 177.584 0.176 0.000 1.164 101 A CA -0.622 51.494 52.037 0.131 0.000 0.822 101 A CB 0.239 19.304 19.000 0.109 0.000 1.130 101 A HN 0.729 nan 8.150 nan 0.000 0.496 102 K N 1.635 122.113 120.400 0.130 0.000 2.079 102 K HA 0.133 4.453 4.320 0.000 0.000 0.255 102 K C -0.385 176.310 176.600 0.159 0.000 1.114 102 K CA 0.608 56.982 56.287 0.145 0.000 1.056 102 K CB -0.256 32.306 32.500 0.104 0.000 1.176 102 K HN 0.673 nan 8.250 nan 0.000 0.353 103 Q N 3.349 123.291 119.800 0.236 0.000 2.520 103 Q HA 0.053 4.393 4.340 0.000 0.000 0.237 103 Q C -1.517 174.637 176.000 0.258 0.000 0.875 103 Q CA -0.601 55.314 55.803 0.188 0.000 1.028 103 Q CB 0.593 29.382 28.738 0.084 0.000 1.534 103 Q HN 0.423 nan 8.270 nan 0.000 0.471 104 F N 3.487 123.490 119.950 0.088 0.000 2.608 104 F HA 0.200 4.727 4.527 0.000 0.000 0.380 104 F C -0.272 175.324 175.800 -0.340 0.000 1.083 104 F CA 0.798 58.855 58.000 0.095 0.000 1.266 104 F CB 0.462 39.461 39.000 -0.001 0.000 1.076 104 F HN 0.407 nan 8.300 nan 0.000 0.574 105 R N 6.054 125.377 120.500 -1.961 0.000 2.412 105 R HA 0.164 4.504 4.340 0.000 0.000 0.304 105 R C 1.127 176.508 176.300 -1.532 0.000 1.066 105 R CA -0.760 54.262 56.100 -1.796 0.000 0.923 105 R CB 1.318 30.463 30.300 -1.925 0.000 1.156 105 R HN 0.812 nan 8.270 nan 0.000 0.513 106 R N 2.477 122.476 120.500 -0.834 0.000 2.165 106 R HA -0.283 4.057 4.340 0.000 0.000 0.254 106 R C 0.647 176.876 176.300 -0.119 0.000 1.153 106 R CA 2.455 58.377 56.100 -0.296 0.000 0.971 106 R CB -0.029 30.223 30.300 -0.079 0.000 0.878 106 R HN 0.563 nan 8.270 nan 0.000 0.449 107 E N -0.159 119.869 120.200 -0.285 0.000 2.108 107 E HA -0.238 4.112 4.350 0.000 0.000 0.203 107 E C 1.695 178.295 176.600 0.000 0.000 1.022 107 E CA 1.915 58.215 56.400 -0.165 0.000 0.823 107 E CB -0.512 29.029 29.700 -0.266 0.000 0.744 107 E HN 0.456 nan 8.360 nan 0.000 0.456 108 W N -0.309 120.933 121.300 -0.097 0.000 2.296 108 W HA -0.217 4.443 4.660 0.000 0.000 0.296 108 W C 1.869 178.255 176.519 -0.222 0.000 1.220 108 W CA 0.936 58.175 57.345 -0.175 0.000 1.223 108 W CB -1.062 28.236 29.460 -0.271 0.000 1.139 108 W HN 0.150 nan 8.180 nan 0.000 0.534 109 F N -0.487 119.560 119.950 0.162 0.000 2.220 109 F HA -0.086 4.442 4.527 0.000 0.000 0.290 109 F C 2.550 178.391 175.800 0.067 0.000 1.080 109 F CA 1.244 59.317 58.000 0.122 0.000 1.318 109 F CB -1.259 37.829 39.000 0.147 0.000 1.063 109 F HN -0.182 nan 8.300 nan 0.000 0.498 110 Q N 0.550 120.481 119.800 0.219 0.000 2.112 110 Q HA -0.078 4.263 4.340 0.000 0.000 0.206 110 Q C 1.748 177.787 176.000 0.065 0.000 0.987 110 Q CA 1.016 56.886 55.803 0.111 0.000 0.858 110 Q CB -0.810 27.966 28.738 0.063 0.000 0.905 110 Q HN 0.425 nan 8.270 nan 0.000 0.420 111 G N 0.533 109.366 108.800 0.055 0.000 2.608 111 G HA2 -0.119 3.841 3.960 0.000 0.000 0.291 111 G HA3 -0.119 3.841 3.960 0.000 0.000 0.291 111 G C -0.735 174.173 174.900 0.014 0.000 1.306 111 G CA -0.378 44.741 45.100 0.031 0.000 1.085 111 G HN 0.128 nan 8.290 nan 0.000 0.619 112 D N -0.718 119.684 120.400 0.002 0.000 2.274 112 D HA 0.561 5.202 4.640 0.000 0.000 0.239 112 D C 0.660 176.945 176.300 -0.026 0.000 1.104 112 D CA 1.280 55.275 54.000 -0.009 0.000 0.840 112 D CB 0.905 41.701 40.800 -0.007 0.000 1.100 112 D HN 0.753 nan 8.370 nan 0.000 0.477 113 G N 1.881 110.660 108.800 -0.034 0.000 2.491 113 G HA2 0.121 4.082 3.960 0.000 0.000 0.183 113 G HA3 0.121 4.082 3.960 0.000 0.000 0.183 113 G C -1.288 173.573 174.900 -0.066 0.000 1.221 113 G CA -0.770 44.296 45.100 -0.057 0.000 0.996 113 G HN 0.432 nan 8.290 nan 0.000 0.474 114 M N 0.263 119.803 119.600 -0.100 0.000 2.465 114 M HA 0.729 5.209 4.480 0.000 0.000 0.316 114 M C -1.161 175.039 176.300 -0.167 0.000 1.121 114 M CA -0.860 54.371 55.300 -0.115 0.000 0.934 114 M CB 2.564 35.094 32.600 -0.116 0.000 1.692 114 M HN 0.431 nan 8.290 nan 0.000 0.444 115 V N 3.724 123.548 119.914 -0.149 0.000 2.577 115 V HA 0.536 4.656 4.120 0.000 0.000 0.303 115 V C -0.868 175.077 176.094 -0.248 0.000 1.042 115 V CA -0.605 61.595 62.300 -0.166 0.000 0.872 115 V CB 2.347 34.173 31.823 0.005 0.000 0.998 115 V HN 0.791 nan 8.190 nan 0.000 0.423 116 R N 3.945 124.122 120.500 -0.538 0.000 2.428 116 R HA 0.735 5.075 4.340 0.000 0.000 0.294 116 R C -0.707 175.179 176.300 -0.691 0.000 1.000 116 R CA -0.640 54.951 56.100 -0.849 0.000 0.960 116 R CB 1.356 30.582 30.300 -1.790 0.000 1.076 116 R HN 0.634 nan 8.270 nan 0.000 0.475 117 R N 2.138 122.468 120.500 -0.285 0.000 2.575 117 R HA 0.330 4.670 4.340 0.000 0.000 0.293 117 R C -1.070 175.384 176.300 0.257 0.000 0.983 117 R CA -0.815 55.335 56.100 0.083 0.000 0.887 117 R CB 2.296 32.638 30.300 0.071 0.000 1.184 117 R HN 0.312 nan 8.270 nan 0.000 0.445 118 K N 2.038 122.692 120.400 0.423 0.000 2.324 118 K HA 0.361 4.681 4.320 0.000 0.000 0.253 118 K C -1.035 175.658 176.600 0.155 0.000 0.932 118 K CA -0.740 55.714 56.287 0.279 0.000 0.799 118 K CB 1.336 33.992 32.500 0.260 0.000 1.154 118 K HN 0.512 nan 8.250 nan 0.000 0.425 119 N N 4.322 123.079 118.700 0.095 0.000 2.400 119 N HA 0.338 5.078 4.740 0.000 0.000 0.288 119 N C -1.081 174.444 175.510 0.024 0.000 1.024 119 N CA -0.415 52.667 53.050 0.053 0.000 0.894 119 N CB 1.474 39.986 38.487 0.041 0.000 1.173 119 N HN 0.436 nan 8.380 nan 0.000 0.487 120 L N 4.039 125.267 121.223 0.008 0.000 2.318 120 L HA 0.418 4.758 4.340 0.000 0.000 0.277 120 L C -2.371 174.486 176.870 -0.022 0.000 1.008 120 L CA -1.738 53.096 54.840 -0.010 0.000 0.846 120 L CB 2.031 44.080 42.059 -0.016 0.000 1.220 120 L HN 0.178 nan 8.230 nan 0.000 0.423 121 P HA 0.297 nan 4.420 nan 0.000 0.282 121 P C -0.652 176.596 177.300 -0.087 0.000 1.249 121 P CA -0.566 62.502 63.100 -0.054 0.000 0.806 121 P CB 1.500 33.176 31.700 -0.040 0.000 0.984 122 I N 1.994 122.465 120.570 -0.165 0.000 2.342 122 I HA 0.235 4.405 4.170 0.000 0.000 0.291 122 I C 0.809 176.717 176.117 -0.347 0.000 1.010 122 I CA -0.412 60.707 61.300 -0.301 0.000 1.308 122 I CB 0.040 37.688 38.000 -0.587 0.000 1.400 122 I HN 0.313 nan 8.210 nan 0.000 0.488 123 E N 5.504 125.556 120.200 -0.246 0.000 2.129 123 E HA 0.307 4.657 4.350 0.000 0.000 0.268 123 E C -1.487 175.040 176.600 -0.122 0.000 0.900 123 E CA -0.672 55.644 56.400 -0.140 0.000 0.755 123 E CB 0.841 30.529 29.700 -0.021 0.000 1.117 123 E HN 0.332 nan 8.360 nan 0.000 0.410 124 Y N 2.792 123.147 120.300 0.091 0.000 2.365 124 Y HA 0.183 4.733 4.550 0.000 0.000 0.340 124 Y C 0.397 176.438 175.900 0.236 0.000 1.016 124 Y CA -0.633 57.580 58.100 0.188 0.000 1.196 124 Y CB 0.605 39.147 38.460 0.136 0.000 1.167 124 Y HN 0.397 nan 8.280 nan 0.000 0.509 125 N N 4.436 123.409 118.700 0.455 0.000 2.457 125 N HA 0.372 5.113 4.740 0.000 0.000 0.250 125 N C -1.071 174.562 175.510 0.206 0.000 0.982 125 N CA -0.205 53.004 53.050 0.265 0.000 0.941 125 N CB 0.466 39.063 38.487 0.182 0.000 1.120 125 N HN 0.589 nan 8.380 nan 0.000 0.505 126 L N 0.000 121.308 121.223 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 54.870 54.840 0.051 0.000 0.813 126 L CB 0.000 42.108 42.059 0.081 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502