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_F 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 0.000 174.572 174.600 -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 0.802 120.685 119.914 -0.051 0.000 2.555 4 V HA 0.834 4.954 4.120 -0.000 0.000 0.302 4 V C -3.010 173.051 176.094 -0.054 0.000 1.038 4 V CA -2.346 59.928 62.300 -0.044 0.000 0.887 4 V CB 1.095 32.898 31.823 -0.032 0.000 0.991 4 V HN 0.771 nan 8.190 nan 0.000 0.434 5 P HA 0.233 nan 4.420 nan 0.000 0.264 5 P C -2.667 174.603 177.300 -0.050 0.000 1.179 5 P CA -0.405 62.658 63.100 -0.062 0.000 0.763 5 P CB -0.437 31.237 31.700 -0.045 0.000 0.806 6 P HA 0.208 nan 4.420 nan 0.000 0.276 6 P C 0.485 177.831 177.300 0.077 0.000 1.252 6 P CA -0.061 63.024 63.100 -0.026 0.000 0.802 6 P CB 0.487 32.108 31.700 -0.132 0.000 1.035 7 G N 0.360 109.265 108.800 0.175 0.000 2.562 7 G HA2 0.391 4.351 3.960 -0.000 0.000 0.275 7 G HA3 0.391 4.351 3.960 -0.000 0.000 0.275 7 G C -0.765 174.362 174.900 0.378 0.000 1.196 7 G CA -0.532 44.689 45.100 0.201 0.000 0.908 7 G HN 0.495 nan 8.290 nan 0.000 0.524 8 D N -1.127 119.425 120.400 0.254 0.000 2.348 8 D HA 0.468 5.108 4.640 -0.000 0.000 0.249 8 D C 0.528 176.858 176.300 0.049 0.000 1.110 8 D CA -0.419 53.743 54.000 0.270 0.000 0.967 8 D CB 1.208 42.117 40.800 0.182 0.000 1.139 8 D HN 0.509 nan 8.370 nan 0.000 0.466 9 I N -2.686 117.788 120.570 -0.160 0.000 2.957 9 I HA 0.546 4.716 4.170 -0.000 0.000 0.310 9 I C -0.668 175.299 176.117 -0.250 0.000 1.063 9 I CA -1.187 59.899 61.300 -0.357 0.000 1.033 9 I CB 1.639 39.173 38.000 -0.777 0.000 1.230 9 I HN 0.027 nan 8.210 nan 0.000 0.447 10 N N 1.699 120.263 118.700 -0.228 0.000 2.321 10 N HA 0.588 5.328 4.740 -0.000 0.000 0.299 10 N C -1.075 174.325 175.510 -0.183 0.000 1.048 10 N CA -0.364 52.588 53.050 -0.162 0.000 0.836 10 N CB 2.312 40.735 38.487 -0.106 0.000 1.269 10 N HN 0.864 nan 8.380 nan 0.000 0.486 11 T N -1.101 113.368 114.554 -0.143 0.000 2.887 11 T HA 0.554 4.903 4.350 -0.000 0.000 0.288 11 T C -0.516 174.129 174.700 -0.091 0.000 1.021 11 T CA -0.889 61.129 62.100 -0.137 0.000 1.000 11 T CB 1.999 70.779 68.868 -0.145 0.000 1.034 11 T HN 0.260 nan 8.240 nan 0.000 0.467 12 Q N 1.890 121.639 119.800 -0.085 0.000 2.303 12 Q HA 0.367 4.707 4.340 -0.000 0.000 0.267 12 Q C -2.628 173.345 176.000 -0.045 0.000 1.011 12 Q CA -2.069 53.701 55.803 -0.056 0.000 0.740 12 Q CB 2.436 31.145 28.738 -0.048 0.000 1.250 12 Q HN 0.482 nan 8.270 nan 0.000 0.458 13 P HA 0.032 nan 4.420 nan 0.000 0.280 13 P C 0.228 177.501 177.300 -0.045 0.000 1.278 13 P CA -0.076 63.003 63.100 -0.035 0.000 0.787 13 P CB 0.580 32.261 31.700 -0.032 0.000 1.163 14 G N -1.675 107.103 108.800 -0.037 0.000 4.432 14 G HA2 0.350 4.309 3.960 -0.000 0.000 0.294 14 G HA3 0.350 4.309 3.960 -0.000 0.000 0.294 14 G C 0.375 175.260 174.900 -0.024 0.000 1.141 14 G CA 0.008 45.086 45.100 -0.038 0.000 0.895 14 G HN 0.421 nan 8.290 nan 0.000 0.548 15 S N -0.863 114.824 115.700 -0.022 0.000 2.126 15 S HA 0.179 4.649 4.470 -0.000 0.000 0.242 15 S C 0.320 174.911 174.600 -0.015 0.000 0.898 15 S CA 0.361 58.553 58.200 -0.013 0.000 1.395 15 S CB 0.432 63.627 63.200 -0.009 0.000 0.966 15 S HN 0.697 nan 8.310 nan 0.000 0.435 16 K N 0.160 120.547 120.400 -0.021 0.000 2.544 16 K HA 0.646 4.966 4.320 -0.000 0.000 0.282 16 K C -1.855 174.724 176.600 -0.034 0.000 1.020 16 K CA -0.922 55.349 56.287 -0.026 0.000 0.830 16 K CB 1.024 33.510 32.500 -0.023 0.000 1.521 16 K HN 0.073 nan 8.250 nan 0.000 0.376 17 I N 1.672 122.220 120.570 -0.037 0.000 2.649 17 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 17 I C -1.712 174.370 176.117 -0.058 0.000 1.222 17 I CA -0.696 60.565 61.300 -0.066 0.000 1.046 17 I CB 2.179 40.147 38.000 -0.054 0.000 1.272 17 I HN 0.565 nan 8.210 nan 0.000 0.425 18 V N 7.583 127.418 119.914 -0.133 0.000 2.472 18 V HA 0.474 4.594 4.120 -0.000 0.000 0.290 18 V C -0.634 175.362 176.094 -0.162 0.000 1.037 18 V CA -0.480 61.792 62.300 -0.045 0.000 0.908 18 V CB 1.542 33.375 31.823 0.017 0.000 0.985 18 V HN 0.450 nan 8.190 nan 0.000 0.454 19 F N 3.144 122.993 119.950 -0.169 0.000 2.411 19 F HA 0.482 5.008 4.527 -0.000 0.000 0.352 19 F C 0.621 176.637 175.800 0.360 0.000 1.123 19 F CA -0.878 57.154 58.000 0.052 0.000 1.044 19 F CB 1.131 40.183 39.000 0.088 0.000 1.135 19 F HN 0.430 nan 8.300 nan 0.000 0.461 20 N N 2.113 121.095 118.700 0.469 0.000 2.479 20 N HA 0.546 5.286 4.740 -0.000 0.000 0.285 20 N C -0.007 175.535 175.510 0.054 0.000 1.075 20 N CA -0.340 52.850 53.050 0.234 0.000 0.967 20 N CB 1.989 40.522 38.487 0.077 0.000 1.137 20 N HN 0.664 nan 8.380 nan 0.000 0.472 21 A N 2.747 125.350 122.820 -0.361 0.000 2.346 21 A HA 0.377 4.697 4.320 -0.000 0.000 0.255 21 A C -1.875 175.454 177.584 -0.425 0.000 1.113 21 A CA -0.612 50.858 52.037 -0.945 0.000 0.798 21 A CB -0.661 17.814 19.000 -0.875 0.000 1.073 21 A HN 0.507 nan 8.150 nan 0.000 0.502 22 P HA 0.332 nan 4.420 nan 0.000 0.279 22 P C -1.401 175.641 177.300 -0.430 0.000 1.252 22 P CA -0.084 62.727 63.100 -0.482 0.000 0.811 22 P CB 0.302 31.861 31.700 -0.235 0.000 1.035 23 Y N 0.812 121.012 120.300 -0.167 0.000 2.827 23 Y HA 0.215 4.765 4.550 -0.000 0.000 0.373 23 Y C 0.167 175.955 175.900 -0.186 0.000 1.198 23 Y CA -0.753 57.202 58.100 -0.241 0.000 1.589 23 Y CB -0.820 37.188 38.460 -0.753 0.000 1.682 23 Y HN 0.330 nan 8.280 nan 0.000 0.506 24 D N -2.651 117.770 120.400 0.033 0.000 2.599 24 D HA 0.208 4.848 4.640 -0.000 0.000 0.249 24 D C -0.558 175.783 176.300 0.068 0.000 1.313 24 D CA -0.080 53.938 54.000 0.030 0.000 0.815 24 D CB 0.738 41.533 40.800 -0.009 0.000 1.077 24 D HN -0.020 nan 8.370 nan 0.000 0.492 25 D N 0.716 121.190 120.400 0.123 0.000 2.706 25 D HA 0.060 4.700 4.640 -0.000 0.000 0.225 25 D C -1.136 175.288 176.300 0.206 0.000 1.241 25 D CA -0.684 53.398 54.000 0.137 0.000 0.784 25 D CB 1.980 42.846 40.800 0.110 0.000 1.521 25 D HN 0.004 nan 8.370 nan 0.000 0.461 26 K N 2.542 123.045 120.400 0.172 0.000 2.361 26 K HA -0.012 4.308 4.320 -0.000 0.000 0.283 26 K C -0.790 175.934 176.600 0.207 0.000 1.078 26 K CA 0.159 56.564 56.287 0.196 0.000 1.041 26 K CB 0.047 32.627 32.500 0.134 0.000 0.932 26 K HN 0.380 nan 8.250 nan 0.000 0.462 27 H N 2.079 121.271 119.070 0.204 0.000 2.472 27 H HA 0.246 4.801 4.556 -0.000 0.000 0.335 27 H C -0.958 174.438 175.328 0.114 0.000 1.136 27 H CA 0.023 56.139 56.048 0.114 0.000 1.264 27 H CB 1.578 31.415 29.762 0.125 0.000 1.486 27 H HN 0.535 nan 8.280 nan 0.000 0.517 28 T N 5.411 119.663 114.554 -0.502 0.000 2.912 28 T HA 0.228 4.578 4.350 -0.000 0.000 0.326 28 T C -0.949 173.663 174.700 -0.147 0.000 1.080 28 T CA -0.458 61.548 62.100 -0.157 0.000 1.000 28 T CB -0.431 68.384 68.868 -0.089 0.000 1.008 28 T HN 0.350 nan 8.240 nan 0.000 0.473 29 Y N 1.534 121.862 120.300 0.048 0.000 2.408 29 Y HA 0.599 5.149 4.550 -0.000 0.000 0.324 29 Y C 0.853 176.962 175.900 0.348 0.000 1.302 29 Y CA -0.775 57.382 58.100 0.095 0.000 1.384 29 Y CB 0.761 39.124 38.460 -0.162 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 2.797 30 H HA 0.681 5.237 4.556 -0.000 0.000 0.372 30 H C -1.058 174.269 175.328 -0.002 0.000 1.168 30 H CA -1.129 54.935 56.048 0.026 0.000 1.163 30 H CB 1.498 31.257 29.762 -0.006 0.000 1.778 30 H HN 0.407 nan 8.280 nan 0.000 0.551 31 I N 0.664 121.262 120.570 0.047 0.000 2.686 31 I HA 0.314 4.484 4.170 -0.000 0.000 0.295 31 I C -0.592 175.478 176.117 -0.077 0.000 1.114 31 I CA -0.897 60.386 61.300 -0.029 0.000 1.038 31 I CB 2.525 40.476 38.000 -0.081 0.000 1.238 31 I HN 0.166 nan 8.210 nan 0.000 0.420 32 K N 5.706 126.052 120.400 -0.090 0.000 2.293 32 K HA 0.630 4.950 4.320 -0.000 0.000 0.267 32 K C -1.176 175.309 176.600 -0.192 0.000 1.010 32 K CA -0.563 55.653 56.287 -0.119 0.000 0.875 32 K CB 1.291 33.745 32.500 -0.078 0.000 1.106 32 K HN 0.468 nan 8.250 nan 0.000 0.450 33 I N 2.189 122.594 120.570 -0.275 0.000 2.359 33 I HA 0.216 4.386 4.170 -0.000 0.000 0.294 33 I C 0.168 176.110 176.117 -0.292 0.000 0.987 33 I CA -0.388 60.687 61.300 -0.374 0.000 1.225 33 I CB 2.012 39.633 38.000 -0.632 0.000 1.366 33 I HN 0.373 nan 8.210 nan 0.000 0.466 34 T N 4.384 118.778 114.554 -0.267 0.000 2.879 34 T HA 0.230 4.580 4.350 -0.000 0.000 0.290 34 T C -0.378 174.211 174.700 -0.185 0.000 0.993 34 T CA -0.602 61.386 62.100 -0.186 0.000 0.975 34 T CB 0.919 69.711 68.868 -0.125 0.000 0.981 34 T HN 0.457 nan 8.240 nan 0.000 0.439 35 N N 2.905 121.530 118.700 -0.125 0.000 2.421 35 N HA 0.257 4.997 4.740 -0.000 0.000 0.260 35 N C 0.957 176.437 175.510 -0.050 0.000 1.173 35 N CA -0.382 52.616 53.050 -0.088 0.000 0.960 35 N CB 0.765 39.239 38.487 -0.022 0.000 1.273 35 N HN 0.704 nan 8.380 nan 0.000 0.497 36 A N 2.632 125.419 122.820 -0.055 0.000 2.119 36 A HA 0.190 4.510 4.320 -0.000 0.000 0.216 36 A C 1.256 178.847 177.584 0.012 0.000 1.152 36 A CA 0.596 52.621 52.037 -0.020 0.000 0.708 36 A CB -0.553 18.437 19.000 -0.017 0.000 0.805 36 A HN 0.591 nan 8.150 nan 0.000 0.460 37 G N -1.832 106.987 108.800 0.033 0.000 2.683 37 G HA2 0.370 4.330 3.960 -0.000 0.000 0.260 37 G HA3 0.370 4.330 3.960 -0.000 0.000 0.260 37 G C 0.964 175.886 174.900 0.036 0.000 1.238 37 G CA 0.074 45.209 45.100 0.057 0.000 0.934 37 G HN 0.450 nan 8.290 nan 0.000 0.534 38 G N -1.281 107.540 108.800 0.035 0.000 2.662 38 G HA2 0.193 4.153 3.960 -0.000 0.000 0.212 38 G HA3 0.193 4.153 3.960 -0.000 0.000 0.212 38 G C 0.890 175.800 174.900 0.017 0.000 1.141 38 G CA -0.117 44.996 45.100 0.021 0.000 0.797 38 G HN 0.547 nan 8.290 nan 0.000 0.531 39 R N -0.585 119.927 120.500 0.021 0.000 2.902 39 R HA 0.554 4.894 4.340 -0.000 0.000 0.258 39 R C -0.052 176.258 176.300 0.017 0.000 1.071 39 R CA -0.957 55.148 56.100 0.008 0.000 1.024 39 R CB 1.360 31.655 30.300 -0.008 0.000 1.184 39 R HN -0.047 nan 8.270 nan 0.000 0.492 40 R N 0.776 121.274 120.500 -0.004 0.000 2.905 40 R HA 0.192 4.532 4.340 -0.000 0.000 0.273 40 R C 0.076 176.383 176.300 0.011 0.000 1.033 40 R CA 0.480 56.580 56.100 0.000 0.000 1.182 40 R CB 0.254 30.530 30.300 -0.040 0.000 1.097 40 R HN 0.580 nan 8.270 nan 0.000 0.504 41 I N -3.182 117.423 120.570 0.057 0.000 3.093 41 I HA 0.606 4.776 4.170 -0.000 0.000 0.308 41 I C -0.758 175.464 176.117 0.175 0.000 1.303 41 I CA -1.019 60.358 61.300 0.128 0.000 0.975 41 I CB 2.500 40.683 38.000 0.305 0.000 1.286 41 I HN 0.563 nan 8.210 nan 0.000 0.459 42 G N 3.404 112.351 108.800 0.245 0.000 2.530 42 G HA2 0.663 4.622 3.960 -0.000 0.000 0.316 42 G HA3 0.663 4.622 3.960 -0.000 0.000 0.316 42 G C -1.563 173.767 174.900 0.717 0.000 1.298 42 G CA -0.582 44.784 45.100 0.444 0.000 0.948 42 G HN 0.894 nan 8.290 nan 0.000 0.486 43 W N 1.090 122.685 121.300 0.492 0.000 2.950 43 W HA 0.823 5.483 4.660 -0.000 0.000 0.340 43 W C -0.970 175.525 176.519 -0.040 0.000 1.139 43 W CA -1.662 55.899 57.345 0.361 0.000 1.188 43 W CB 1.620 31.193 29.460 0.188 0.000 1.426 43 W HN 0.947 nan 8.180 nan 0.000 0.531 44 A N 3.423 126.373 122.820 0.216 0.000 2.572 44 A HA 0.725 5.045 4.320 -0.000 0.000 0.295 44 A C -1.747 175.923 177.584 0.144 0.000 1.072 44 A CA -0.800 51.182 52.037 -0.091 0.000 0.691 44 A CB 1.814 20.403 19.000 -0.685 0.000 1.291 44 A HN 0.483 nan 8.150 nan 0.000 0.404 45 I N 1.140 121.785 120.570 0.124 0.000 2.460 45 I HA 0.523 4.693 4.170 -0.000 0.000 0.298 45 I C 0.128 176.268 176.117 0.038 0.000 0.989 45 I CA -0.331 61.041 61.300 0.121 0.000 1.173 45 I CB 1.575 39.670 38.000 0.158 0.000 1.338 45 I HN 0.712 nan 8.210 nan 0.000 0.456 46 K N 3.398 123.821 120.400 0.038 0.000 2.482 46 K HA 0.512 4.832 4.320 -0.000 0.000 0.251 46 K C -0.374 176.234 176.600 0.013 0.000 0.936 46 K CA -0.385 55.911 56.287 0.014 0.000 0.791 46 K CB 2.358 34.862 32.500 0.006 0.000 1.213 46 K HN 0.842 nan 8.250 nan 0.000 0.428 47 T N -1.128 113.426 114.554 0.000 0.000 2.889 47 T HA 0.341 4.690 4.350 -0.000 0.000 0.278 47 T C 0.610 175.297 174.700 -0.022 0.000 0.995 47 T CA -0.353 61.740 62.100 -0.012 0.000 0.966 47 T CB 1.419 70.278 68.868 -0.015 0.000 1.237 47 T HN 0.432 nan 8.240 nan 0.000 0.591 48 T N 0.844 115.375 114.554 -0.038 0.000 3.044 48 T HA 0.349 4.699 4.350 -0.000 0.000 0.260 48 T C 0.329 174.997 174.700 -0.053 0.000 1.019 48 T CA -0.343 61.732 62.100 -0.041 0.000 0.921 48 T CB -0.228 68.613 68.868 -0.046 0.000 1.053 48 T HN 0.613 nan 8.240 nan 0.000 0.533 49 N N 1.467 120.132 118.700 -0.059 0.000 2.722 49 N HA 0.210 4.950 4.740 -0.000 0.000 0.242 49 N C 0.950 176.427 175.510 -0.055 0.000 1.398 49 N CA -0.083 52.924 53.050 -0.071 0.000 0.755 49 N CB 0.686 39.106 38.487 -0.112 0.000 1.268 49 N HN 0.058 nan 8.380 nan 0.000 0.522 50 M N 0.231 119.808 119.600 -0.038 0.000 2.260 50 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 50 M C 1.589 177.874 176.300 -0.024 0.000 1.066 50 M CA 1.313 56.599 55.300 -0.024 0.000 1.082 50 M CB -0.375 32.214 32.600 -0.019 0.000 1.388 50 M HN 0.311 nan 8.290 nan 0.000 0.419 51 R N -0.133 120.344 120.500 -0.037 0.000 2.066 51 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 51 R C 2.510 178.789 176.300 -0.036 0.000 1.131 51 R CA 1.284 57.363 56.100 -0.036 0.000 0.955 51 R CB -0.299 29.974 30.300 -0.046 0.000 0.851 51 R HN 0.391 nan 8.270 nan 0.000 0.432 52 R N 0.446 120.903 120.500 -0.072 0.000 2.064 52 R HA 0.118 4.458 4.340 -0.000 0.000 0.221 52 R C 0.690 176.975 176.300 -0.025 0.000 1.136 52 R CA 0.413 56.461 56.100 -0.087 0.000 0.980 52 R CB 0.142 30.305 30.300 -0.228 0.000 0.876 52 R HN -0.001 nan 8.270 nan 0.000 0.437 53 L N -0.405 120.797 121.223 -0.036 0.000 2.454 53 L HA 0.542 4.882 4.340 -0.000 0.000 0.256 53 L C 0.319 177.211 176.870 0.037 0.000 1.136 53 L CA -0.691 54.159 54.840 0.015 0.000 0.804 53 L CB 1.275 43.325 42.059 -0.016 0.000 1.181 53 L HN 0.250 nan 8.230 nan 0.000 0.469 54 G N -0.231 108.610 108.800 0.068 0.000 2.759 54 G HA2 0.574 4.534 3.960 -0.000 0.000 0.297 54 G HA3 0.574 4.534 3.960 -0.000 0.000 0.297 54 G C -1.558 173.377 174.900 0.059 0.000 1.434 54 G CA -0.318 44.815 45.100 0.055 0.000 0.980 54 G HN 0.338 nan 8.290 nan 0.000 0.531 55 V N 0.528 120.466 119.914 0.041 0.000 3.046 55 V HA 0.927 5.047 4.120 -0.000 0.000 0.316 55 V C -0.923 175.189 176.094 0.030 0.000 1.104 55 V CA -0.719 61.605 62.300 0.039 0.000 1.006 55 V CB 2.318 34.170 31.823 0.049 0.000 1.058 55 V HN 0.967 nan 8.190 nan 0.000 0.440 56 D N 1.155 121.573 120.400 0.030 0.000 2.334 56 D HA 0.286 4.926 4.640 -0.000 0.000 0.182 56 D C -3.197 173.122 176.300 0.032 0.000 1.157 56 D CA -0.517 53.500 54.000 0.030 0.000 0.807 56 D CB 2.158 42.964 40.800 0.011 0.000 2.649 56 D HN 0.345 nan 8.370 nan 0.000 0.494 57 P HA 0.367 nan 4.420 nan 0.000 0.277 57 P C -2.207 175.193 177.300 0.165 0.000 1.240 57 P CA -1.352 61.810 63.100 0.103 0.000 0.798 57 P CB 0.816 32.591 31.700 0.125 0.000 0.979 58 P HA 0.031 nan 4.420 nan 0.000 0.240 58 P C -0.211 176.974 177.300 -0.192 0.000 1.190 58 P CA 0.723 63.824 63.100 0.003 0.000 0.781 58 P CB 0.226 31.890 31.700 -0.060 0.000 0.931 59 S N -2.809 112.519 115.700 -0.620 0.000 2.565 59 S HA 0.723 5.193 4.470 -0.000 0.000 0.274 59 S C -0.532 173.037 174.600 -1.719 0.000 1.144 59 S CA -0.317 56.948 58.200 -1.559 0.000 0.849 59 S CB 1.612 63.980 63.200 -1.386 0.000 1.103 59 S HN 0.251 nan 8.310 nan 0.000 0.455 60 G N -0.161 107.220 108.800 -2.365 0.000 2.488 60 G HA2 0.601 4.561 3.960 -0.000 0.000 0.301 60 G HA3 0.601 4.561 3.960 -0.000 0.000 0.301 60 G C -1.986 172.574 174.900 -0.566 0.000 1.339 60 G CA -0.288 44.197 45.100 -1.026 0.000 0.803 60 G HN 1.361 nan 8.290 nan 0.000 0.482 61 V N -0.008 119.921 119.914 0.024 0.000 2.555 61 V HA 0.765 4.885 4.120 -0.000 0.000 0.302 61 V C -0.897 175.354 176.094 0.261 0.000 1.038 61 V CA -0.704 61.708 62.300 0.187 0.000 0.887 61 V CB 1.423 33.359 31.823 0.188 0.000 0.991 61 V HN 0.585 nan 8.190 nan 0.000 0.434 62 L N 3.474 124.857 121.223 0.266 0.000 2.410 62 L HA 0.538 4.878 4.340 -0.000 0.000 0.270 62 L C 0.166 177.109 176.870 0.122 0.000 0.983 62 L CA -0.022 54.940 54.840 0.205 0.000 0.822 62 L CB 1.787 43.969 42.059 0.206 0.000 1.285 62 L HN 0.617 nan 8.230 nan 0.000 0.409 63 D N 3.337 123.786 120.400 0.083 0.000 2.356 63 D HA 0.224 4.864 4.640 -0.000 0.000 0.258 63 D C -2.280 174.045 176.300 0.042 0.000 1.279 63 D CA -0.694 53.337 54.000 0.052 0.000 1.016 63 D CB 0.559 41.383 40.800 0.040 0.000 1.107 63 D HN 0.247 nan 8.370 nan 0.000 0.544 64 P HA 0.118 nan 4.420 nan 0.000 0.282 64 P C -0.242 177.065 177.300 0.012 0.000 1.249 64 P CA -0.052 63.060 63.100 0.021 0.000 0.806 64 P CB 1.240 32.950 31.700 0.017 0.000 0.984 65 S N -1.976 113.724 115.700 0.001 0.000 2.981 65 S HA -0.226 4.244 4.470 -0.000 0.000 0.274 65 S C 0.519 175.115 174.600 -0.007 0.000 1.297 65 S CA 1.300 59.496 58.200 -0.007 0.000 1.266 65 S CB -1.564 61.634 63.200 -0.002 0.000 1.542 65 S HN 0.761 nan 8.310 nan 0.000 0.674 66 E N 1.549 121.750 120.200 0.002 0.000 2.345 66 E HA 0.442 4.791 4.350 -0.000 0.000 0.259 66 E C -0.049 176.542 176.600 -0.014 0.000 1.117 66 E CA -0.352 56.053 56.400 0.008 0.000 0.913 66 E CB 0.531 30.252 29.700 0.035 0.000 1.057 66 E HN 0.482 nan 8.360 nan 0.000 0.432 67 K N 0.055 120.446 120.400 -0.014 0.000 2.536 67 K HA 0.672 4.991 4.320 -0.000 0.000 0.269 67 K C -1.544 175.032 176.600 -0.040 0.000 0.965 67 K CA -0.991 55.265 56.287 -0.052 0.000 0.860 67 K CB 2.167 34.631 32.500 -0.060 0.000 1.423 67 K HN 0.267 nan 8.250 nan 0.000 0.438 68 V N 1.506 121.363 119.914 -0.095 0.000 3.114 68 V HA 0.560 4.680 4.120 -0.000 0.000 0.308 68 V C -1.912 174.114 176.094 -0.112 0.000 1.168 68 V CA -1.039 61.218 62.300 -0.073 0.000 1.015 68 V CB 2.187 33.990 31.823 -0.034 0.000 1.050 68 V HN 0.719 nan 8.190 nan 0.000 0.433 69 L N 6.481 127.668 121.223 -0.060 0.000 2.324 69 L HA 0.612 4.952 4.340 -0.000 0.000 0.274 69 L C -0.216 176.599 176.870 -0.091 0.000 1.012 69 L CA -0.074 54.732 54.840 -0.058 0.000 0.859 69 L CB 1.233 43.299 42.059 0.011 0.000 1.224 69 L HN 0.797 nan 8.230 nan 0.000 0.429 70 M N 3.814 123.330 119.600 -0.140 0.000 2.537 70 M HA 0.806 5.286 4.480 -0.000 0.000 0.324 70 M C -1.107 175.053 176.300 -0.233 0.000 1.187 70 M CA -0.465 54.749 55.300 -0.143 0.000 0.993 70 M CB 1.964 34.515 32.600 -0.081 0.000 1.666 70 M HN 0.552 nan 8.290 nan 0.000 0.461 71 A N 3.672 126.337 122.820 -0.259 0.000 2.260 71 A HA 0.625 4.945 4.320 -0.000 0.000 0.314 71 A C -0.689 176.841 177.584 -0.090 0.000 1.257 71 A CA -0.676 51.154 52.037 -0.345 0.000 0.871 71 A CB 0.515 19.267 19.000 -0.413 0.000 1.166 71 A HN 0.717 nan 8.150 nan 0.000 0.522 72 V N 2.637 122.559 119.914 0.014 0.000 2.481 72 V HA 0.508 4.628 4.120 -0.000 0.000 0.286 72 V C 0.405 176.643 176.094 0.240 0.000 1.042 72 V CA -0.286 62.100 62.300 0.144 0.000 0.928 72 V CB 1.397 33.350 31.823 0.216 0.000 0.986 72 V HN 0.923 nan 8.190 nan 0.000 0.462 73 S N 2.212 118.056 115.700 0.239 0.000 2.607 73 S HA 0.653 5.123 4.470 -0.000 0.000 0.303 73 S C -0.704 174.114 174.600 0.363 0.000 1.086 73 S CA -0.632 57.731 58.200 0.272 0.000 0.995 73 S CB 1.869 65.165 63.200 0.160 0.000 1.084 73 S HN 0.890 nan 8.310 nan 0.000 0.507 74 C N 2.173 121.725 119.300 0.420 0.000 2.505 74 C HA 0.523 4.983 4.460 -0.000 0.000 0.342 74 C C -0.415 174.787 174.990 0.352 0.000 1.121 74 C CA -0.663 58.609 59.018 0.423 0.000 1.306 74 C CB -0.147 28.019 27.740 0.710 0.000 1.897 74 C HN 1.011 nan 8.230 nan 0.000 0.446 75 D N 2.393 122.945 120.400 0.254 0.000 2.377 75 D HA 0.386 5.026 4.640 -0.000 0.000 0.245 75 D C 0.687 177.197 176.300 0.350 0.000 1.196 75 D CA 0.569 54.713 54.000 0.239 0.000 0.962 75 D CB 1.409 42.300 40.800 0.152 0.000 1.127 75 D HN 0.755 nan 8.370 nan 0.000 0.471 76 T N -0.733 113.984 114.554 0.272 0.000 2.855 76 T HA 0.423 4.773 4.350 -0.000 0.000 0.314 76 T C -0.009 174.924 174.700 0.388 0.000 1.077 76 T CA 0.096 62.349 62.100 0.255 0.000 1.095 76 T CB 0.036 68.991 68.868 0.145 0.000 0.987 76 T HN 0.398 nan 8.240 nan 0.000 0.546 77 F N -0.500 119.481 119.950 0.051 0.000 3.732 77 F HA 0.554 5.081 4.527 -0.000 0.000 0.330 77 F C -1.245 174.564 175.800 0.014 0.000 1.111 77 F CA -1.281 56.716 58.000 -0.005 0.000 0.854 77 F CB 0.806 39.754 39.000 -0.087 0.000 1.653 77 F HN 0.543 nan 8.300 nan 0.000 0.508 78 N N 0.408 119.298 118.700 0.317 0.000 2.750 78 N HA 0.384 5.124 4.740 -0.000 0.000 0.253 78 N C 0.486 176.090 175.510 0.156 0.000 1.408 78 N CA 0.328 53.439 53.050 0.102 0.000 0.780 78 N CB 1.320 39.859 38.487 0.087 0.000 1.191 78 N HN 1.038 nan 8.380 nan 0.000 0.511 79 A N 1.584 124.427 122.820 0.037 0.000 2.171 79 A HA -0.153 4.167 4.320 -0.000 0.000 0.223 79 A C 1.575 179.212 177.584 0.087 0.000 1.166 79 A CA 1.986 54.106 52.037 0.138 0.000 0.668 79 A CB -0.239 18.847 19.000 0.144 0.000 0.807 79 A HN 0.584 nan 8.150 nan 0.000 0.475 80 A N -0.830 122.024 122.820 0.057 0.000 2.462 80 A HA 0.442 4.762 4.320 -0.000 0.000 0.261 80 A C 1.009 178.614 177.584 0.035 0.000 1.323 80 A CA 0.982 53.042 52.037 0.039 0.000 0.913 80 A CB -0.508 18.505 19.000 0.022 0.000 1.028 80 A HN 0.981 nan 8.150 nan 0.000 0.511 81 T N -3.383 111.198 114.554 0.045 0.000 4.469 81 T HA 0.353 4.703 4.350 -0.000 0.000 0.289 81 T C -0.866 173.844 174.700 0.016 0.000 0.921 81 T CA -0.307 61.809 62.100 0.028 0.000 1.040 81 T CB -0.524 68.361 68.868 0.029 0.000 0.995 81 T HN 0.295 nan 8.240 nan 0.000 0.461 82 E N 0.660 120.860 120.200 0.000 0.000 2.381 82 E HA 0.201 4.551 4.350 -0.000 0.000 0.286 82 E C -1.671 174.877 176.600 -0.087 0.000 0.960 82 E CA -0.864 55.501 56.400 -0.058 0.000 0.793 82 E CB 1.888 31.522 29.700 -0.111 0.000 1.225 82 E HN 0.312 nan 8.360 nan 0.000 0.420 83 D N 2.016 122.360 120.400 -0.094 0.000 2.423 83 D HA 0.088 4.728 4.640 -0.000 0.000 0.238 83 D C 0.139 176.380 176.300 -0.099 0.000 1.142 83 D CA 0.395 54.354 54.000 -0.068 0.000 0.884 83 D CB 0.869 41.641 40.800 -0.046 0.000 1.199 83 D HN 0.368 nan 8.370 nan 0.000 0.438 84 L N 1.770 122.987 121.223 -0.011 0.000 3.259 84 L HA 0.237 4.577 4.340 -0.000 0.000 0.292 84 L C 1.302 178.294 176.870 0.204 0.000 1.219 84 L CA -0.346 54.562 54.840 0.112 0.000 1.035 84 L CB 0.030 42.140 42.059 0.085 0.000 1.424 84 L HN 0.316 nan 8.230 nan 0.000 0.603 85 N N -0.088 118.664 118.700 0.086 0.000 2.254 85 N HA 0.117 4.857 4.740 -0.000 0.000 0.190 85 N C 0.180 175.704 175.510 0.023 0.000 1.107 85 N CA 0.075 53.159 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 1.421 120.131 118.700 0.017 0.000 2.401 86 N HA 0.142 4.882 4.740 -0.000 0.000 0.264 86 N C -1.130 174.364 175.510 -0.026 0.000 1.238 86 N CA 0.074 53.119 53.050 -0.008 0.000 0.889 86 N CB 0.658 39.137 38.487 -0.013 0.000 1.196 86 N HN 0.150 nan 8.380 nan 0.000 0.511 87 D N 0.505 120.882 120.400 -0.038 0.000 2.181 87 D HA 0.449 5.089 4.640 -0.000 0.000 0.248 87 D C 0.122 176.360 176.300 -0.104 0.000 1.020 87 D CA 0.003 53.952 54.000 -0.086 0.000 0.891 87 D CB 1.954 42.682 40.800 -0.121 0.000 1.187 87 D HN -0.060 nan 8.370 nan 0.000 0.443 88 R N 0.787 121.235 120.500 -0.087 0.000 2.710 88 R HA 0.624 4.964 4.340 -0.000 0.000 0.270 88 R C -1.407 174.867 176.300 -0.043 0.000 1.021 88 R CA -0.708 55.356 56.100 -0.060 0.000 0.889 88 R CB 1.824 32.105 30.300 -0.031 0.000 1.243 88 R HN 0.386 nan 8.270 nan 0.000 0.464 89 I N 1.504 122.060 120.570 -0.023 0.000 2.418 89 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 89 I C -0.861 175.268 176.117 0.020 0.000 1.008 89 I CA -0.682 60.617 61.300 -0.003 0.000 1.104 89 I CB 1.843 39.842 38.000 -0.000 0.000 1.264 89 I HN 0.531 nan 8.210 nan 0.000 0.438 90 C N 8.141 127.462 119.300 0.035 0.000 2.303 90 C HA 0.572 5.032 4.460 -0.000 0.000 0.326 90 C C -0.090 174.964 174.990 0.106 0.000 1.285 90 C CA -0.461 58.598 59.018 0.067 0.000 1.675 90 C CB -0.002 27.775 27.740 0.062 0.000 2.289 90 C HN 0.521 nan 8.230 nan 0.000 0.512 91 I N 5.397 126.063 120.570 0.161 0.000 2.355 91 I HA 0.388 4.557 4.170 -0.000 0.000 0.288 91 I C -0.102 176.297 176.117 0.469 0.000 0.999 91 I CA -0.084 61.363 61.300 0.245 0.000 1.163 91 I CB 1.350 39.427 38.000 0.128 0.000 1.316 91 I HN 0.664 nan 8.210 nan 0.000 0.454 92 E N 6.421 126.916 120.200 0.493 0.000 2.187 92 E HA 0.530 4.880 4.350 -0.000 0.000 0.268 92 E C -1.567 175.577 176.600 0.906 0.000 0.896 92 E CA -0.663 56.083 56.400 0.577 0.000 0.766 92 E CB 2.145 32.035 29.700 0.316 0.000 1.142 92 E HN 0.551 nan 8.360 nan 0.000 0.408 93 W N 1.243 122.819 121.300 0.459 0.000 3.118 93 W HA 0.709 5.369 4.660 -0.000 0.000 0.328 93 W C -1.203 175.449 176.519 0.223 0.000 1.239 93 W CA -0.789 56.836 57.345 0.468 0.000 1.176 93 W CB 1.319 30.994 29.460 0.360 0.000 1.433 93 W HN 0.370 nan 8.180 nan 0.000 0.562 94 T N 0.969 115.596 114.554 0.122 0.000 2.792 94 T HA 0.381 4.731 4.350 -0.000 0.000 0.303 94 T C -1.047 173.592 174.700 -0.102 0.000 1.310 94 T CA -0.725 61.257 62.100 -0.197 0.000 1.007 94 T CB 0.981 69.561 68.868 -0.479 0.000 1.335 94 T HN 0.614 nan 8.240 nan 0.000 0.504 95 N N 1.040 119.649 118.700 -0.152 0.000 2.399 95 N HA 0.441 5.180 4.740 -0.000 0.000 0.250 95 N C -0.256 175.064 175.510 -0.316 0.000 1.272 95 N CA -0.214 52.748 53.050 -0.147 0.000 0.928 95 N CB 0.508 38.929 38.487 -0.109 0.000 1.158 95 N HN 0.724 nan 8.380 nan 0.000 0.463 96 T N -1.980 112.369 114.554 -0.342 0.000 2.895 96 T HA 0.477 4.827 4.350 -0.000 0.000 0.283 96 T C -2.604 171.883 174.700 -0.355 0.000 1.014 96 T CA -1.972 59.783 62.100 -0.576 0.000 1.037 96 T CB 1.131 69.589 68.868 -0.684 0.000 1.006 96 T HN 0.234 nan 8.240 nan 0.000 0.468 97 P HA 0.058 nan 4.420 nan 0.000 0.261 97 P C 0.571 177.821 177.300 -0.084 0.000 1.165 97 P CA 0.077 63.097 63.100 -0.134 0.000 0.759 97 P CB 0.358 32.055 31.700 -0.005 0.000 0.772 98 D N 1.955 122.322 120.400 -0.055 0.000 2.382 98 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 98 D C 1.188 177.476 176.300 -0.020 0.000 1.026 98 D CA 2.173 56.152 54.000 -0.035 0.000 0.913 98 D CB -0.317 40.468 40.800 -0.023 0.000 0.894 98 D HN 0.612 nan 8.370 nan 0.000 0.453 99 G N -0.766 108.031 108.800 -0.005 0.000 4.040 99 G HA2 0.568 4.528 3.960 -0.000 0.000 0.328 99 G HA3 0.568 4.528 3.960 -0.000 0.000 0.328 99 G C -0.777 174.144 174.900 0.034 0.000 1.503 99 G CA 0.133 45.240 45.100 0.011 0.000 0.909 99 G HN 0.324 nan 8.290 nan 0.000 0.495 100 A N 0.841 123.677 122.820 0.027 0.000 2.311 100 A HA 0.955 5.275 4.320 -0.000 0.000 0.334 100 A C 0.349 177.991 177.584 0.096 0.000 1.139 100 A CA -0.198 51.888 52.037 0.082 0.000 0.830 100 A CB 1.491 20.512 19.000 0.035 0.000 1.234 100 A HN 1.561 nan 8.150 nan 0.000 0.483 101 A N 0.871 123.787 122.820 0.160 0.000 2.301 101 A HA 0.552 4.872 4.320 -0.000 0.000 0.312 101 A C 0.092 177.785 177.584 0.182 0.000 1.182 101 A CA -0.613 51.505 52.037 0.135 0.000 0.826 101 A CB 0.162 19.227 19.000 0.109 0.000 1.134 101 A HN 0.734 nan 8.150 nan 0.000 0.501 102 K N 1.743 122.222 120.400 0.132 0.000 2.062 102 K HA 0.099 4.419 4.320 -0.000 0.000 0.251 102 K C -0.329 176.367 176.600 0.160 0.000 1.113 102 K CA 0.674 57.049 56.287 0.147 0.000 1.096 102 K CB -0.301 32.261 32.500 0.104 0.000 1.099 102 K HN 0.686 nan 8.250 nan 0.000 0.350 103 Q N 3.269 123.213 119.800 0.239 0.000 2.520 103 Q HA 0.050 4.389 4.340 -0.000 0.000 0.237 103 Q C -1.507 174.650 176.000 0.262 0.000 0.875 103 Q CA -0.611 55.306 55.803 0.190 0.000 1.028 103 Q CB 0.584 29.372 28.738 0.085 0.000 1.534 103 Q HN 0.412 nan 8.270 nan 0.000 0.471 104 F N 3.515 123.520 119.950 0.092 0.000 2.608 104 F HA 0.198 4.725 4.527 0.000 0.000 0.380 104 F C -0.286 175.304 175.800 -0.350 0.000 1.083 104 F CA 0.813 58.872 58.000 0.100 0.000 1.266 104 F CB 0.458 39.457 39.000 -0.001 0.000 1.076 104 F HN 0.409 nan 8.300 nan 0.000 0.574 105 R N 6.050 125.343 120.500 -2.012 0.000 2.412 105 R HA 0.162 4.502 4.340 -0.000 0.000 0.304 105 R C 1.120 176.500 176.300 -1.534 0.000 1.066 105 R CA -0.761 54.253 56.100 -1.809 0.000 0.923 105 R CB 1.319 30.446 30.300 -1.956 0.000 1.156 105 R HN 0.815 nan 8.270 nan 0.000 0.513 106 R N 2.446 122.449 120.500 -0.827 0.000 2.165 106 R HA -0.280 4.060 4.340 -0.000 0.000 0.254 106 R C 0.642 176.872 176.300 -0.116 0.000 1.153 106 R CA 2.442 58.367 56.100 -0.291 0.000 0.971 106 R CB -0.025 30.232 30.300 -0.073 0.000 0.878 106 R HN 0.559 nan 8.270 nan 0.000 0.449 107 E N -0.155 119.875 120.200 -0.283 0.000 2.086 107 E HA -0.236 4.114 4.350 -0.000 0.000 0.200 107 E C 1.686 178.289 176.600 0.006 0.000 1.012 107 E CA 1.895 58.199 56.400 -0.160 0.000 0.812 107 E CB -0.500 29.043 29.700 -0.262 0.000 0.743 107 E HN 0.454 nan 8.360 nan 0.000 0.453 108 W N -0.296 120.947 121.300 -0.096 0.000 2.296 108 W HA -0.218 4.442 4.660 -0.000 0.000 0.296 108 W C 1.864 178.251 176.519 -0.221 0.000 1.220 108 W CA 0.938 58.179 57.345 -0.173 0.000 1.223 108 W CB -1.066 28.235 29.460 -0.266 0.000 1.139 108 W HN 0.151 nan 8.180 nan 0.000 0.534 109 F N -0.466 119.583 119.950 0.165 0.000 2.179 109 F HA -0.089 4.438 4.527 -0.000 0.000 0.292 109 F C 2.542 178.383 175.800 0.068 0.000 1.089 109 F CA 1.250 59.325 58.000 0.124 0.000 1.295 109 F CB -1.278 37.811 39.000 0.149 0.000 1.041 109 F HN -0.180 nan 8.300 nan 0.000 0.487 110 Q N 0.519 120.451 119.800 0.219 0.000 2.152 110 Q HA -0.085 4.255 4.340 -0.000 0.000 0.206 110 Q C 1.784 177.823 176.000 0.065 0.000 0.985 110 Q CA 1.030 56.900 55.803 0.112 0.000 0.863 110 Q CB -0.745 28.032 28.738 0.064 0.000 0.904 110 Q HN 0.438 nan 8.270 nan 0.000 0.422 111 G N 0.413 109.245 108.800 0.054 0.000 2.443 111 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.286 111 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.286 111 G C -0.736 174.171 174.900 0.013 0.000 1.393 111 G CA -0.398 44.719 45.100 0.028 0.000 1.080 111 G HN 0.094 nan 8.290 nan 0.000 0.566 112 D N -0.489 119.912 120.400 0.001 0.000 2.317 112 D HA 0.579 5.219 4.640 -0.000 0.000 0.234 112 D C 0.616 176.901 176.300 -0.025 0.000 1.112 112 D CA 1.122 55.117 54.000 -0.009 0.000 0.840 112 D CB 1.008 41.804 40.800 -0.007 0.000 1.078 112 D HN 0.736 nan 8.370 nan 0.000 0.486 113 G N 1.333 110.112 108.800 -0.036 0.000 2.360 113 G HA2 0.216 4.176 3.960 -0.000 0.000 0.276 113 G HA3 0.216 4.176 3.960 -0.000 0.000 0.276 113 G C -1.365 173.493 174.900 -0.070 0.000 1.256 113 G CA -0.831 44.233 45.100 -0.060 0.000 0.890 113 G HN 0.374 nan 8.290 nan 0.000 0.486 114 M N 0.255 119.793 119.600 -0.103 0.000 2.436 114 M HA 0.722 5.202 4.480 -0.000 0.000 0.331 114 M C -1.048 175.151 176.300 -0.168 0.000 1.135 114 M CA -0.879 54.350 55.300 -0.117 0.000 0.987 114 M CB 2.358 34.887 32.600 -0.117 0.000 1.687 114 M HN 0.388 nan 8.290 nan 0.000 0.445 115 V N 3.903 123.727 119.914 -0.150 0.000 2.577 115 V HA 0.527 4.647 4.120 -0.000 0.000 0.303 115 V C -0.819 175.126 176.094 -0.248 0.000 1.042 115 V CA -0.611 61.589 62.300 -0.166 0.000 0.872 115 V CB 2.318 34.145 31.823 0.007 0.000 0.998 115 V HN 0.799 nan 8.190 nan 0.000 0.423 116 R N 3.904 124.083 120.500 -0.535 0.000 2.486 116 R HA 0.719 5.059 4.340 -0.000 0.000 0.286 116 R C -0.574 175.305 176.300 -0.702 0.000 0.999 116 R CA -0.636 54.950 56.100 -0.856 0.000 0.993 116 R CB 1.409 30.622 30.300 -1.810 0.000 1.084 116 R HN 0.636 nan 8.270 nan 0.000 0.487 117 R N 1.841 122.138 120.500 -0.338 0.000 2.686 117 R HA 0.388 4.727 4.340 -0.000 0.000 0.286 117 R C -1.086 175.392 176.300 0.296 0.000 0.969 117 R CA -0.881 55.260 56.100 0.068 0.000 0.898 117 R CB 2.312 32.649 30.300 0.062 0.000 1.183 117 R HN 0.353 nan 8.270 nan 0.000 0.456 118 K N 1.798 122.448 120.400 0.417 0.000 2.513 118 K HA 0.328 4.647 4.320 -0.000 0.000 0.251 118 K C -1.318 175.375 176.600 0.155 0.000 0.939 118 K CA -0.691 55.763 56.287 0.279 0.000 0.793 118 K CB 1.519 34.173 32.500 0.257 0.000 1.241 118 K HN 0.508 nan 8.250 nan 0.000 0.431 119 N N 4.309 123.066 118.700 0.095 0.000 2.400 119 N HA 0.358 5.098 4.740 -0.000 0.000 0.288 119 N C -1.069 174.455 175.510 0.024 0.000 1.024 119 N CA -0.410 52.673 53.050 0.054 0.000 0.894 119 N CB 1.495 40.007 38.487 0.041 0.000 1.173 119 N HN 0.437 nan 8.380 nan 0.000 0.487 120 L N 4.108 125.335 121.223 0.007 0.000 2.318 120 L HA 0.417 4.757 4.340 -0.000 0.000 0.277 120 L C -2.359 174.498 176.870 -0.023 0.000 1.008 120 L CA -1.733 53.101 54.840 -0.011 0.000 0.846 120 L CB 1.990 44.039 42.059 -0.017 0.000 1.220 120 L HN 0.177 nan 8.230 nan 0.000 0.423 121 P HA 0.294 nan 4.420 nan 0.000 0.282 121 P C -0.641 176.606 177.300 -0.088 0.000 1.249 121 P CA -0.568 62.498 63.100 -0.055 0.000 0.806 121 P CB 1.486 33.161 31.700 -0.042 0.000 0.984 122 I N 1.982 122.452 120.570 -0.167 0.000 2.342 122 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 122 I C 0.819 176.727 176.117 -0.349 0.000 1.010 122 I CA -0.402 60.717 61.300 -0.302 0.000 1.308 122 I CB 0.006 37.648 38.000 -0.596 0.000 1.400 122 I HN 0.312 nan 8.210 nan 0.000 0.488 123 E N 5.526 125.581 120.200 -0.241 0.000 2.113 123 E HA 0.300 4.650 4.350 -0.000 0.000 0.273 123 E C -1.471 175.065 176.600 -0.107 0.000 0.924 123 E CA -0.668 55.650 56.400 -0.136 0.000 0.764 123 E CB 0.813 30.501 29.700 -0.020 0.000 1.104 123 E HN 0.329 nan 8.360 nan 0.000 0.406 124 Y N 2.789 123.144 120.300 0.092 0.000 2.365 124 Y HA 0.179 4.729 4.550 -0.000 0.000 0.340 124 Y C 0.410 176.453 175.900 0.238 0.000 1.016 124 Y CA -0.610 57.602 58.100 0.186 0.000 1.196 124 Y CB 0.600 39.138 38.460 0.129 0.000 1.167 124 Y HN 0.398 nan 8.280 nan 0.000 0.509 125 N N 4.403 123.380 118.700 0.461 0.000 2.437 125 N HA 0.375 5.115 4.740 -0.000 0.000 0.259 125 N C -1.069 174.565 175.510 0.208 0.000 0.983 125 N CA -0.209 53.003 53.050 0.269 0.000 0.937 125 N CB 0.475 39.073 38.487 0.185 0.000 1.122 125 N HN 0.589 nan 8.380 nan 0.000 0.499 126 L N 0.000 121.307 121.223 0.140 0.000 2.949 126 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 126 L CA 0.000 54.869 54.840 0.048 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