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 2bs0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLAMKL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.624 177.584 0.067 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.028 19.000 0.047 0.000 0.831 2 S N 0.154 115.903 115.700 0.082 0.000 2.868 2 S HA -0.036 4.434 4.470 0.000 0.000 0.847 2 S C -0.175 174.506 174.600 0.135 0.000 0.716 2 S CA 0.989 59.259 58.200 0.115 0.000 1.565 2 S CB -1.287 61.982 63.200 0.116 0.000 1.106 2 S HN 1.826 nan 8.310 nan 0.000 0.590 3 N N 3.664 122.455 118.700 0.151 0.000 2.336 3 N HA 0.138 4.878 4.740 0.000 0.000 0.189 3 N C 0.133 175.822 175.510 0.299 0.000 1.113 3 N CA -0.074 53.077 53.050 0.167 0.000 0.858 3 N CB -0.017 38.537 38.487 0.111 0.000 0.970 3 N HN 0.439 nan 8.380 nan 0.000 0.471 4 F N 3.373 123.380 119.950 0.094 0.000 2.661 4 F HA 0.297 4.824 4.527 0.000 0.000 0.356 4 F C 0.230 176.097 175.800 0.113 0.000 1.244 4 F CA -1.073 56.959 58.000 0.054 0.000 1.290 4 F CB -1.183 37.737 39.000 -0.134 0.000 1.677 4 F HN 0.009 nan 8.300 nan 0.000 0.649 5 T N 0.948 115.817 114.554 0.525 0.000 2.930 5 T HA 0.534 4.884 4.350 0.000 0.000 0.290 5 T C -0.381 174.663 174.700 0.573 0.000 1.052 5 T CA -1.028 61.288 62.100 0.359 0.000 1.017 5 T CB 1.954 70.972 68.868 0.249 0.000 1.137 5 T HN 0.483 nan 8.240 nan 0.000 0.511 6 Q N 0.829 120.846 119.800 0.362 0.000 2.368 6 Q HA 0.620 4.960 4.340 0.000 0.000 0.237 6 Q C -0.890 175.331 176.000 0.369 0.000 0.987 6 Q CA -0.855 55.166 55.803 0.363 0.000 0.896 6 Q CB 0.471 29.293 28.738 0.139 0.000 1.241 6 Q HN 0.776 nan 8.270 nan 0.000 0.485 7 F N -2.124 117.856 119.950 0.049 0.000 2.686 7 F HA 0.524 5.051 4.527 -0.000 0.000 0.311 7 F C -1.494 174.268 175.800 -0.062 0.000 1.128 7 F CA -1.659 56.326 58.000 -0.026 0.000 0.946 7 F CB 0.941 39.895 39.000 -0.078 0.000 1.336 7 F HN 0.427 nan 8.300 nan 0.000 0.457 8 V N 4.333 124.262 119.914 0.025 0.000 2.408 8 V HA 0.268 4.388 4.120 0.000 0.000 0.267 8 V C 0.216 176.276 176.094 -0.057 0.000 1.047 8 V CA -0.139 62.101 62.300 -0.100 0.000 0.937 8 V CB 0.803 32.602 31.823 -0.041 0.000 0.999 8 V HN 0.991 nan 8.190 nan 0.000 0.472 9 L N 7.183 128.258 121.223 -0.247 0.000 2.068 9 L HA 0.293 4.633 4.340 0.000 0.000 0.204 9 L C 0.738 177.560 176.870 -0.080 0.000 1.076 9 L CA 1.757 56.513 54.840 -0.140 0.000 0.753 9 L CB 0.320 42.212 42.059 -0.277 0.000 0.910 9 L HN 0.550 nan 8.230 nan 0.000 0.439 10 V N 1.156 120.979 119.914 -0.152 0.000 2.350 10 V HA 0.293 4.413 4.120 0.000 0.000 0.285 10 V C -1.087 174.956 176.094 -0.086 0.000 1.014 10 V CA -0.863 61.375 62.300 -0.104 0.000 0.831 10 V CB 1.060 32.799 31.823 -0.141 0.000 1.000 10 V HN 0.171 nan 8.190 nan 0.000 0.433 11 D N 3.914 124.287 120.400 -0.044 0.000 2.274 11 D HA 0.303 4.943 4.640 0.000 0.000 0.239 11 D C 0.328 176.611 176.300 -0.028 0.000 1.104 11 D CA -0.116 53.863 54.000 -0.035 0.000 0.840 11 D CB 0.874 41.664 40.800 -0.018 0.000 1.100 11 D HN 0.426 nan 8.370 nan 0.000 0.477 12 N N 2.981 121.662 118.700 -0.032 0.000 2.416 12 N HA 0.258 4.998 4.740 0.000 0.000 0.267 12 N C -0.081 175.417 175.510 -0.019 0.000 1.294 12 N CA -0.149 52.888 53.050 -0.023 0.000 0.891 12 N CB 1.176 39.647 38.487 -0.026 0.000 1.238 12 N HN 0.664 nan 8.380 nan 0.000 0.508 13 G N 0.592 109.381 108.800 -0.018 0.000 2.540 13 G HA2 -0.101 3.859 3.960 0.000 0.000 0.260 13 G HA3 -0.101 3.859 3.960 0.000 0.000 0.260 13 G C 1.089 175.979 174.900 -0.017 0.000 0.993 13 G CA 0.479 45.570 45.100 -0.014 0.000 1.327 13 G HN 0.613 nan 8.290 nan 0.000 0.485 14 G N 0.733 109.522 108.800 -0.018 0.000 3.327 14 G HA2 -0.065 3.895 3.960 0.000 0.000 0.227 14 G HA3 -0.065 3.895 3.960 0.000 0.000 0.227 14 G C 1.105 175.990 174.900 -0.024 0.000 1.287 14 G CA 1.858 46.946 45.100 -0.019 0.000 0.953 14 G HN 2.703 nan 8.290 nan 0.000 0.549 15 T N -2.752 111.789 114.554 -0.023 0.000 2.807 15 T HA 0.678 5.028 4.350 0.000 0.000 0.279 15 T C 1.098 175.780 174.700 -0.029 0.000 0.993 15 T CA 0.722 62.807 62.100 -0.025 0.000 0.970 15 T CB 1.696 70.552 68.868 -0.019 0.000 0.950 15 T HN 2.293 nan 8.240 nan 0.000 0.441 16 G N 2.204 110.982 108.800 -0.036 0.000 2.176 16 G HA2 -0.175 3.785 3.960 0.000 0.000 0.232 16 G HA3 -0.175 3.785 3.960 0.000 0.000 0.232 16 G C -0.368 174.495 174.900 -0.062 0.000 0.986 16 G CA -0.351 44.724 45.100 -0.040 0.000 0.643 16 G HN 0.826 nan 8.290 nan 0.000 0.522 17 D N 0.221 120.579 120.400 -0.069 0.000 2.424 17 D HA 0.417 5.057 4.640 0.000 0.000 0.244 17 D C 0.555 176.764 176.300 -0.151 0.000 1.134 17 D CA 0.148 54.090 54.000 -0.096 0.000 0.881 17 D CB 1.663 42.415 40.800 -0.079 0.000 1.191 17 D HN 0.137 nan 8.370 nan 0.000 0.445 18 V N 2.567 122.346 119.914 -0.224 0.000 2.334 18 V HA 0.273 4.393 4.120 0.000 0.000 0.267 18 V C 0.586 176.476 176.094 -0.340 0.000 1.040 18 V CA -0.430 61.648 62.300 -0.370 0.000 0.866 18 V CB 1.080 32.493 31.823 -0.683 0.000 1.019 18 V HN 0.595 nan 8.190 nan 0.000 0.468 19 T N 4.570 118.958 114.554 -0.277 0.000 2.859 19 T HA 0.688 5.038 4.350 0.000 0.000 0.281 19 T C -0.870 173.659 174.700 -0.285 0.000 1.005 19 T CA -0.445 61.495 62.100 -0.266 0.000 1.025 19 T CB 1.707 70.478 68.868 -0.162 0.000 0.977 19 T HN 0.338 nan 8.240 nan 0.000 0.458 20 V N 3.321 122.996 119.914 -0.397 0.000 2.680 20 V HA 0.881 5.001 4.120 0.000 0.000 0.309 20 V C -0.074 175.959 176.094 -0.103 0.000 1.052 20 V CA -0.450 61.672 62.300 -0.296 0.000 0.908 20 V CB 1.575 33.110 31.823 -0.481 0.000 1.001 20 V HN 1.279 nan 8.190 nan 0.000 0.431 21 A N 6.576 129.449 122.820 0.089 0.000 2.413 21 A HA 0.950 5.270 4.320 0.000 0.000 0.307 21 A C -2.973 174.657 177.584 0.076 0.000 1.087 21 A CA -2.047 50.084 52.037 0.158 0.000 0.750 21 A CB 1.936 20.945 19.000 0.016 0.000 1.296 21 A HN 0.624 nan 8.150 nan 0.000 0.423 22 P HA 0.027 nan 4.420 nan 0.000 0.262 22 P C 0.554 177.579 177.300 -0.458 0.000 1.182 22 P CA 0.952 63.563 63.100 -0.815 0.000 0.761 22 P CB 0.738 31.644 31.700 -1.323 0.000 0.795 23 S N 0.948 116.451 115.700 -0.328 0.000 2.744 23 S HA 0.251 4.721 4.470 0.000 0.000 0.265 23 S C 0.258 174.816 174.600 -0.070 0.000 1.065 23 S CA -0.205 57.910 58.200 -0.143 0.000 1.191 23 S CB 0.012 63.189 63.200 -0.038 0.000 1.150 23 S HN 0.437 nan 8.310 nan 0.000 0.646 24 N N -0.508 118.172 118.700 -0.032 0.000 3.340 24 N HA 0.361 5.101 4.740 0.000 0.000 0.234 24 N C -2.112 173.532 175.510 0.223 0.000 1.196 24 N CA -0.461 52.640 53.050 0.084 0.000 0.958 24 N CB 1.107 39.643 38.487 0.083 0.000 1.608 24 N HN 0.034 nan 8.380 nan 0.000 0.515 25 F N 1.029 121.031 119.950 0.087 0.000 2.901 25 F HA 0.536 5.063 4.527 0.000 0.000 0.329 25 F C 0.118 175.937 175.800 0.032 0.000 1.185 25 F CA -0.358 57.690 58.000 0.079 0.000 1.114 25 F CB -0.154 38.930 39.000 0.140 0.000 1.199 25 F HN 0.571 nan 8.300 nan 0.000 0.513 26 A N 1.122 124.076 122.820 0.223 0.000 2.511 26 A HA 0.263 4.583 4.320 0.000 0.000 0.242 26 A C 0.998 178.632 177.584 0.083 0.000 1.069 26 A CA 0.587 52.683 52.037 0.097 0.000 0.763 26 A CB -0.163 18.882 19.000 0.074 0.000 1.001 26 A HN 0.494 nan 8.150 nan 0.000 0.498 27 N N 0.667 119.375 118.700 0.013 0.000 2.741 27 N HA -0.220 4.520 4.740 0.000 0.000 0.250 27 N C 0.893 176.413 175.510 0.016 0.000 1.115 27 N CA 1.993 55.046 53.050 0.006 0.000 0.724 27 N CB -1.459 37.045 38.487 0.029 0.000 1.090 27 N HN 2.112 nan 8.380 nan 0.000 0.558 28 G N -1.793 106.989 108.800 -0.030 0.000 2.166 28 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 28 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 28 G C -0.007 175.072 174.900 0.297 0.000 0.986 28 G CA 0.502 45.612 45.100 0.017 0.000 0.683 28 G HN 0.488 nan 8.290 nan 0.000 0.527 29 V N 0.947 121.052 119.914 0.319 0.000 2.334 29 V HA 0.735 4.855 4.120 0.000 0.000 0.281 29 V C 0.750 176.950 176.094 0.178 0.000 1.016 29 V CA -0.500 61.938 62.300 0.230 0.000 0.832 29 V CB 1.253 33.166 31.823 0.150 0.000 0.999 29 V HN 1.002 nan 8.190 nan 0.000 0.439 30 A N 4.495 127.228 122.820 -0.146 0.000 2.409 30 A HA 0.549 4.869 4.320 0.000 0.000 0.262 30 A C 0.099 177.564 177.584 -0.199 0.000 1.113 30 A CA -0.083 51.542 52.037 -0.687 0.000 0.790 30 A CB 0.314 18.457 19.000 -1.429 0.000 1.046 30 A HN 0.856 nan 8.150 nan 0.000 0.496 31 E N 2.675 122.820 120.200 -0.093 0.000 2.266 31 E HA 0.474 4.824 4.350 0.000 0.000 0.268 31 E C -1.607 175.066 176.600 0.123 0.000 0.879 31 E CA -0.560 55.926 56.400 0.144 0.000 0.762 31 E CB 1.246 31.027 29.700 0.136 0.000 1.199 31 E HN 0.762 nan 8.360 nan 0.000 0.422 32 W N 5.546 126.949 121.300 0.172 0.000 2.883 32 W HA 0.452 5.112 4.660 -0.000 0.000 0.335 32 W C -0.312 176.238 176.519 0.051 0.000 1.083 32 W CA -0.794 56.622 57.345 0.118 0.000 1.233 32 W CB 1.911 31.457 29.460 0.144 0.000 1.412 32 W HN 0.420 nan 8.180 nan 0.000 0.490 33 I N 0.483 121.182 120.570 0.217 0.000 2.894 33 I HA 0.523 4.693 4.170 0.000 0.000 0.302 33 I C -0.018 176.142 176.117 0.072 0.000 1.188 33 I CA -0.706 60.675 61.300 0.135 0.000 1.014 33 I CB 1.464 39.524 38.000 0.100 0.000 1.242 33 I HN 0.318 nan 8.210 nan 0.000 0.430 34 S N 2.873 118.612 115.700 0.065 0.000 2.624 34 S HA 0.180 4.650 4.470 0.000 0.000 0.263 34 S C 0.539 175.149 174.600 0.016 0.000 1.287 34 S CA -0.266 57.941 58.200 0.011 0.000 0.990 34 S CB 0.982 64.200 63.200 0.031 0.000 0.950 34 S HN 0.783 nan 8.310 nan 0.000 0.561 35 S N 1.542 117.236 115.700 -0.010 0.000 4.175 35 S HA 0.257 4.727 4.470 0.000 0.000 0.193 35 S C -0.477 174.125 174.600 0.003 0.000 1.373 35 S CA -0.551 57.645 58.200 -0.007 0.000 0.908 35 S CB -2.013 61.174 63.200 -0.022 0.000 1.547 35 S HN 0.700 nan 8.310 nan 0.000 0.440 36 N N 0.081 118.791 118.700 0.016 0.000 3.229 36 N HA 0.440 5.180 4.740 0.000 0.000 0.315 36 N C -1.074 174.442 175.510 0.010 0.000 1.520 36 N CA -0.878 52.181 53.050 0.015 0.000 0.769 36 N CB 1.057 39.562 38.487 0.029 0.000 1.766 36 N HN 0.348 nan 8.380 nan 0.000 0.618 37 S N -0.316 115.386 115.700 0.003 0.000 2.576 37 S HA 0.199 4.669 4.470 0.000 0.000 0.276 37 S C 1.087 175.689 174.600 0.004 0.000 1.339 37 S CA -0.301 57.900 58.200 0.001 0.000 1.039 37 S CB 1.320 64.516 63.200 -0.006 0.000 0.902 37 S HN 0.558 nan 8.310 nan 0.000 0.516 38 R N 1.961 122.466 120.500 0.008 0.000 2.170 38 R HA -0.124 4.216 4.340 0.000 0.000 0.242 38 R C 2.398 178.703 176.300 0.007 0.000 1.145 38 R CA 1.996 58.105 56.100 0.014 0.000 0.984 38 R CB -0.956 29.354 30.300 0.018 0.000 0.869 38 R HN 0.915 nan 8.270 nan 0.000 0.455 39 S N -1.234 114.464 115.700 -0.003 0.000 2.522 39 S HA -0.048 4.422 4.470 0.000 0.000 0.227 39 S C 1.306 175.882 174.600 -0.040 0.000 0.986 39 S CA 0.554 58.746 58.200 -0.014 0.000 0.929 39 S CB 0.131 63.324 63.200 -0.012 0.000 0.769 39 S HN 0.454 nan 8.310 nan 0.000 0.529 40 Q N 0.170 119.946 119.800 -0.041 0.000 2.164 40 Q HA 0.474 4.814 4.340 0.000 0.000 0.226 40 Q C 0.268 176.230 176.000 -0.063 0.000 0.813 40 Q CA -0.035 55.724 55.803 -0.073 0.000 0.978 40 Q CB 1.059 29.762 28.738 -0.058 0.000 1.149 40 Q HN 0.620 nan 8.270 nan 0.000 0.489 41 A N 0.562 123.372 122.820 -0.017 0.000 2.407 41 A HA 0.272 4.592 4.320 0.000 0.000 0.248 41 A C -0.864 176.736 177.584 0.028 0.000 1.082 41 A CA -0.080 51.983 52.037 0.044 0.000 0.785 41 A CB 0.089 19.122 19.000 0.055 0.000 1.020 41 A HN 0.172 nan 8.150 nan 0.000 0.489 42 Y N 0.665 120.938 120.300 -0.045 0.000 2.309 42 Y HA 0.442 4.992 4.550 0.000 0.000 0.327 42 Y C 0.691 176.586 175.900 -0.008 0.000 1.172 42 Y CA 0.784 58.856 58.100 -0.047 0.000 1.280 42 Y CB 1.074 39.494 38.460 -0.066 0.000 1.234 42 Y HN 0.713 nan 8.280 nan 0.000 0.512 43 K N 1.380 121.867 120.400 0.146 0.000 2.422 43 K HA 0.804 5.124 4.320 0.000 0.000 0.251 43 K C -2.185 174.521 176.600 0.176 0.000 0.933 43 K CA -0.653 55.727 56.287 0.156 0.000 0.798 43 K CB 1.620 34.197 32.500 0.128 0.000 1.238 43 K HN 0.450 nan 8.250 nan 0.000 0.428 44 V N 2.440 122.502 119.914 0.246 0.000 2.686 44 V HA 0.528 4.648 4.120 0.000 0.000 0.306 44 V C -0.867 175.472 176.094 0.408 0.000 1.065 44 V CA -0.666 61.790 62.300 0.261 0.000 0.894 44 V CB 1.917 33.848 31.823 0.180 0.000 1.004 44 V HN 1.014 nan 8.190 nan 0.000 0.424 45 T N 0.449 115.192 114.554 0.315 0.000 2.909 45 T HA 0.762 5.112 4.350 0.000 0.000 0.299 45 T C -0.936 173.929 174.700 0.274 0.000 1.073 45 T CA -0.743 61.553 62.100 0.326 0.000 0.999 45 T CB 1.747 70.746 68.868 0.218 0.000 1.098 45 T HN 0.929 nan 8.240 nan 0.000 0.477 46 C N 2.526 121.991 119.300 0.274 0.000 2.880 46 C HA 0.930 5.390 4.460 0.000 0.000 0.320 46 C C -1.012 174.064 174.990 0.144 0.000 1.176 46 C CA 0.190 59.336 59.018 0.213 0.000 1.390 46 C CB 0.748 28.646 27.740 0.264 0.000 1.846 46 C HN 1.539 nan 8.230 nan 0.000 0.478 47 S N 3.480 119.263 115.700 0.138 0.000 2.547 47 S HA 0.848 5.318 4.470 0.000 0.000 0.270 47 S C -1.397 173.208 174.600 0.009 0.000 1.150 47 S CA -0.593 57.661 58.200 0.089 0.000 0.850 47 S CB 1.097 64.347 63.200 0.083 0.000 1.118 47 S HN 1.382 nan 8.310 nan 0.000 0.461 48 V N 0.785 120.644 119.914 -0.093 0.000 2.823 48 V HA 0.875 4.995 4.120 0.000 0.000 0.312 48 V C -0.169 175.808 176.094 -0.195 0.000 1.072 48 V CA -0.876 61.232 62.300 -0.320 0.000 0.937 48 V CB 1.734 33.238 31.823 -0.532 0.000 1.013 48 V HN 1.199 nan 8.190 nan 0.000 0.430 49 R N 2.137 122.512 120.500 -0.208 0.000 2.643 49 R HA 0.449 4.789 4.340 0.000 0.000 0.269 49 R C -1.217 175.010 176.300 -0.121 0.000 1.037 49 R CA -0.713 55.313 56.100 -0.123 0.000 0.894 49 R CB 2.172 32.428 30.300 -0.074 0.000 1.238 49 R HN 0.755 nan 8.270 nan 0.000 0.459 50 Q N 2.285 122.030 119.800 -0.091 0.000 3.181 50 Q HA 0.095 4.435 4.340 0.000 0.000 0.293 50 Q C 0.664 176.630 176.000 -0.056 0.000 1.406 50 Q CA 0.274 56.029 55.803 -0.079 0.000 1.026 50 Q CB 0.425 29.120 28.738 -0.072 0.000 1.630 50 Q HN 0.765 nan 8.270 nan 0.000 0.553 51 S N 0.178 115.848 115.700 -0.050 0.000 2.389 51 S HA -0.225 4.245 4.470 0.000 0.000 0.229 51 S C 1.198 175.786 174.600 -0.020 0.000 1.048 51 S CA 1.380 59.562 58.200 -0.029 0.000 1.117 51 S CB -0.565 62.623 63.200 -0.019 0.000 1.020 51 S HN 0.531 nan 8.310 nan 0.000 0.430 52 S N -0.134 115.555 115.700 -0.019 0.000 2.690 52 S HA 0.735 5.205 4.470 0.000 0.000 0.285 52 S C 1.255 175.844 174.600 -0.019 0.000 1.135 52 S CA -0.140 58.054 58.200 -0.010 0.000 1.020 52 S CB 0.999 64.201 63.200 0.003 0.000 1.159 52 S HN 0.736 nan 8.310 nan 0.000 0.534 53 A N -0.050 122.765 122.820 -0.009 0.000 2.016 53 A HA 0.142 4.462 4.320 0.000 0.000 0.217 53 A C 1.391 178.956 177.584 -0.033 0.000 1.162 53 A CA 0.782 52.810 52.037 -0.014 0.000 0.662 53 A CB -0.371 18.631 19.000 0.004 0.000 0.812 53 A HN 0.804 nan 8.150 nan 0.000 0.450 54 Q N -0.570 119.215 119.800 -0.024 0.000 2.089 54 Q HA 0.287 4.627 4.340 0.000 0.000 0.248 54 Q C -1.153 174.805 176.000 -0.069 0.000 0.828 54 Q CA -0.155 55.606 55.803 -0.069 0.000 1.102 54 Q CB 0.239 28.999 28.738 0.038 0.000 1.221 54 Q HN 0.632 nan 8.270 nan 0.000 0.455 55 N N 0.568 119.238 118.700 -0.051 0.000 2.284 55 N HA 0.513 5.253 4.740 0.000 0.000 0.289 55 N C -1.313 174.167 175.510 -0.050 0.000 1.179 55 N CA -0.725 52.305 53.050 -0.033 0.000 0.774 55 N CB 1.984 40.471 38.487 0.000 0.000 1.548 55 N HN -0.079 nan 8.380 nan 0.000 0.473 56 R N 1.088 121.564 120.500 -0.041 0.000 2.686 56 R HA 0.422 4.762 4.340 0.000 0.000 0.286 56 R C -1.129 175.140 176.300 -0.052 0.000 0.969 56 R CA -0.749 55.303 56.100 -0.080 0.000 0.898 56 R CB 2.225 32.463 30.300 -0.103 0.000 1.183 56 R HN 0.360 nan 8.270 nan 0.000 0.456 57 K N 2.702 123.042 120.400 -0.100 0.000 2.426 57 K HA 0.310 4.630 4.320 0.000 0.000 0.254 57 K C -1.510 175.034 176.600 -0.093 0.000 0.936 57 K CA -0.572 55.697 56.287 -0.030 0.000 0.801 57 K CB 1.097 33.594 32.500 -0.005 0.000 1.139 57 K HN 0.445 nan 8.250 nan 0.000 0.424 58 Y N 1.258 121.564 120.300 0.010 0.000 2.323 58 Y HA 0.260 4.810 4.550 0.000 0.000 0.331 58 Y C 0.172 176.085 175.900 0.021 0.000 1.092 58 Y CA -0.136 57.973 58.100 0.015 0.000 1.150 58 Y CB 2.236 40.700 38.460 0.007 0.000 1.200 58 Y HN 0.398 nan 8.280 nan 0.000 0.472 59 T N 5.613 120.269 114.554 0.170 0.000 2.833 59 T HA 0.581 4.931 4.350 0.000 0.000 0.297 59 T C -0.550 174.230 174.700 0.134 0.000 1.015 59 T CA -0.484 61.690 62.100 0.123 0.000 0.963 59 T CB 0.075 68.992 68.868 0.083 0.000 0.955 59 T HN 0.359 nan 8.240 nan 0.000 0.449 60 I N 3.173 123.812 120.570 0.116 0.000 2.509 60 I HA 0.549 4.719 4.170 0.000 0.000 0.293 60 I C -0.161 176.016 176.117 0.100 0.000 1.020 60 I CA -0.928 60.434 61.300 0.104 0.000 1.088 60 I CB 2.074 40.112 38.000 0.064 0.000 1.267 60 I HN 0.279 nan 8.210 nan 0.000 0.430 61 K N 4.647 125.119 120.400 0.119 0.000 2.464 61 K HA 0.791 5.111 4.320 0.000 0.000 0.253 61 K C -1.621 175.062 176.600 0.138 0.000 0.933 61 K CA -0.776 55.590 56.287 0.132 0.000 0.801 61 K CB 3.282 35.872 32.500 0.150 0.000 1.271 61 K HN 0.235 nan 8.250 nan 0.000 0.430 62 V N 1.742 121.736 119.914 0.133 0.000 2.709 62 V HA 0.322 4.442 4.120 0.000 0.000 0.308 62 V C -0.988 175.156 176.094 0.083 0.000 1.062 62 V CA -0.837 61.532 62.300 0.113 0.000 0.901 62 V CB 2.005 33.885 31.823 0.094 0.000 1.003 62 V HN 0.736 nan 8.190 nan 0.000 0.425 63 E N 2.624 122.844 120.200 0.034 0.000 2.155 63 E HA 0.557 4.907 4.350 0.000 0.000 0.264 63 E C -1.434 175.051 176.600 -0.192 0.000 0.886 63 E CA -0.446 55.873 56.400 -0.134 0.000 0.752 63 E CB 2.344 31.978 29.700 -0.109 0.000 1.133 63 E HN 0.457 nan 8.360 nan 0.000 0.414 64 V N 6.161 125.919 119.914 -0.261 0.000 2.347 64 V HA 0.354 4.474 4.120 0.000 0.000 0.280 64 V C -2.056 173.756 176.094 -0.470 0.000 1.021 64 V CA -1.630 60.446 62.300 -0.373 0.000 0.847 64 V CB 1.149 32.907 31.823 -0.108 0.000 0.990 64 V HN 0.562 nan 8.190 nan 0.000 0.444 65 P HA 0.425 nan 4.420 nan 0.000 0.287 65 P C -1.291 175.616 177.300 -0.655 0.000 1.270 65 P CA -1.005 61.743 63.100 -0.587 0.000 0.844 65 P CB 2.018 33.412 31.700 -0.511 0.000 1.068 66 K N 2.622 122.524 120.400 -0.831 0.000 2.414 66 K HA 0.288 4.608 4.320 0.000 0.000 0.251 66 K C -0.337 175.905 176.600 -0.597 0.000 1.037 66 K CA -0.841 54.875 56.287 -0.953 0.000 0.980 66 K CB -0.641 30.654 32.500 -2.007 0.000 1.280 66 K HN 0.328 nan 8.250 nan 0.000 0.451 67 V N 1.533 121.226 119.914 -0.369 0.000 2.843 67 V HA 0.761 4.881 4.120 0.000 0.000 0.305 67 V C 0.116 176.096 176.094 -0.190 0.000 1.065 67 V CA 0.053 62.212 62.300 -0.235 0.000 1.116 67 V CB 0.578 32.313 31.823 -0.146 0.000 0.968 67 V HN 0.795 nan 8.190 nan 0.000 0.487 68 A N 3.098 125.835 122.820 -0.138 0.000 2.599 68 A HA 0.805 5.125 4.320 0.000 0.000 0.290 68 A C -0.347 177.200 177.584 -0.062 0.000 1.101 68 A CA -0.518 51.463 52.037 -0.094 0.000 0.674 68 A CB 1.561 20.505 19.000 -0.094 0.000 1.277 68 A HN 0.969 nan 8.150 nan 0.000 0.419 69 T N 1.548 116.077 114.554 -0.041 0.000 2.791 69 T HA 0.546 4.896 4.350 0.000 0.000 0.288 69 T C -0.507 174.182 174.700 -0.019 0.000 0.999 69 T CA -0.136 61.947 62.100 -0.028 0.000 0.952 69 T CB 1.030 69.885 68.868 -0.022 0.000 0.938 69 T HN 0.627 nan 8.240 nan 0.000 0.444 70 Q N 2.238 122.028 119.800 -0.015 0.000 2.312 70 Q HA 0.454 4.794 4.340 0.000 0.000 0.263 70 Q C -0.947 175.051 176.000 -0.004 0.000 0.995 70 Q CA -0.635 55.164 55.803 -0.007 0.000 0.853 70 Q CB 1.151 29.887 28.738 -0.005 0.000 1.300 70 Q HN 0.497 nan 8.270 nan 0.000 0.448 71 T N 3.190 117.743 114.554 -0.001 0.000 2.727 71 T HA 0.345 4.695 4.350 0.000 0.000 0.298 71 T C -0.732 173.970 174.700 0.002 0.000 0.942 71 T CA -0.369 61.731 62.100 0.000 0.000 0.997 71 T CB 0.529 69.398 68.868 0.001 0.000 0.917 71 T HN 0.349 nan 8.240 nan 0.000 0.487 72 V N 2.891 122.807 119.914 0.002 0.000 2.326 72 V HA 0.626 4.746 4.120 0.000 0.000 0.281 72 V C 1.018 177.114 176.094 0.003 0.000 1.015 72 V CA -0.638 61.664 62.300 0.004 0.000 0.823 72 V CB 0.828 32.653 31.823 0.004 0.000 1.009 72 V HN 1.129 nan 8.190 nan 0.000 0.436 73 G N 3.638 112.441 108.800 0.004 0.000 2.246 73 G HA2 0.083 4.043 3.960 0.000 0.000 0.273 73 G HA3 0.083 4.043 3.960 0.000 0.000 0.273 73 G C 1.121 176.022 174.900 0.002 0.000 1.055 73 G CA 0.511 45.613 45.100 0.003 0.000 0.851 73 G HN 2.247 nan 8.290 nan 0.000 0.500 74 G N -3.255 105.546 108.800 0.002 0.000 2.184 74 G HA2 -0.028 3.932 3.960 0.000 0.000 0.264 74 G HA3 -0.028 3.932 3.960 0.000 0.000 0.264 74 G C 0.405 175.305 174.900 0.001 0.000 0.975 74 G CA 0.739 45.840 45.100 0.002 0.000 0.642 74 G HN 1.753 nan 8.290 nan 0.000 0.536 75 V N 0.810 120.724 119.914 0.001 0.000 2.555 75 V HA 0.513 4.633 4.120 0.000 0.000 0.302 75 V C 0.146 176.239 176.094 -0.001 0.000 1.038 75 V CA -1.036 61.264 62.300 -0.001 0.000 0.887 75 V CB 1.866 33.688 31.823 -0.000 0.000 0.991 75 V HN 0.356 nan 8.190 nan 0.000 0.434 76 E N 4.466 124.664 120.200 -0.003 0.000 2.259 76 E HA 0.618 4.968 4.350 0.000 0.000 0.281 76 E C -1.223 175.374 176.600 -0.006 0.000 1.027 76 E CA -0.361 56.036 56.400 -0.005 0.000 0.838 76 E CB 1.623 31.319 29.700 -0.006 0.000 1.066 76 E HN 0.434 nan 8.360 nan 0.000 0.401 77 L N 4.012 125.231 121.223 -0.008 0.000 2.370 77 L HA 0.461 4.801 4.340 0.000 0.000 0.266 77 L C -2.345 174.516 176.870 -0.015 0.000 1.002 77 L CA -2.458 52.377 54.840 -0.009 0.000 0.818 77 L CB 2.281 44.337 42.059 -0.007 0.000 1.325 77 L HN 0.367 nan 8.230 nan 0.000 0.418 78 P HA 0.207 nan 4.420 nan 0.000 0.281 78 P C -0.930 176.351 177.300 -0.032 0.000 1.286 78 P CA -0.115 62.970 63.100 -0.026 0.000 0.772 78 P CB 1.398 33.085 31.700 -0.023 0.000 0.862 79 V N 0.633 120.520 119.914 -0.045 0.000 3.105 79 V HA 0.967 5.087 4.120 0.000 0.000 0.311 79 V C -1.007 175.032 176.094 -0.090 0.000 1.287 79 V CA -1.598 60.671 62.300 -0.051 0.000 1.066 79 V CB 1.525 33.328 31.823 -0.035 0.000 1.105 79 V HN 0.513 nan 8.190 nan 0.000 0.462 80 A N -0.265 122.495 122.820 -0.100 0.000 2.291 80 A HA 0.871 5.191 4.320 0.000 0.000 0.311 80 A C 0.981 178.473 177.584 -0.154 0.000 1.224 80 A CA -0.081 51.852 52.037 -0.175 0.000 0.821 80 A CB 1.143 20.037 19.000 -0.177 0.000 1.172 80 A HN 2.097 nan 8.150 nan 0.000 0.494 81 A N 3.144 125.819 122.820 -0.242 0.000 1.940 81 A HA 0.174 4.494 4.320 0.000 0.000 0.219 81 A C 0.832 178.436 177.584 0.032 0.000 1.176 81 A CA 1.730 53.685 52.037 -0.135 0.000 0.631 81 A CB -0.387 18.486 19.000 -0.213 0.000 0.814 81 A HN 1.482 nan 8.150 nan 0.000 0.446 82 W N -3.894 117.382 121.300 -0.041 0.000 2.982 82 W HA 0.698 5.358 4.660 -0.000 0.000 0.344 82 W C -1.205 175.257 176.519 -0.095 0.000 1.215 82 W CA -1.192 56.131 57.345 -0.036 0.000 1.182 82 W CB 0.382 29.831 29.460 -0.018 0.000 1.437 82 W HN -0.103 nan 8.180 nan 0.000 0.570 83 R N 1.089 121.778 120.500 0.315 0.000 2.686 83 R HA 0.535 4.875 4.340 0.000 0.000 0.283 83 R C -0.726 175.566 176.300 -0.014 0.000 0.978 83 R CA -0.750 55.338 56.100 -0.019 0.000 0.897 83 R CB 2.624 32.711 30.300 -0.355 0.000 1.192 83 R HN 0.418 nan 8.270 nan 0.000 0.457 84 S N 1.640 117.279 115.700 -0.103 0.000 2.525 84 S HA 0.522 4.992 4.470 0.000 0.000 0.290 84 S C -1.407 173.024 174.600 -0.282 0.000 1.152 84 S CA -0.421 57.759 58.200 -0.032 0.000 1.072 84 S CB 0.475 63.741 63.200 0.110 0.000 1.027 84 S HN 0.407 nan 8.310 nan 0.000 0.500 85 Y N 3.266 123.610 120.300 0.073 0.000 2.350 85 Y HA 0.577 5.127 4.550 0.000 0.000 0.338 85 Y C -0.344 175.587 175.900 0.052 0.000 0.961 85 Y CA -0.948 57.188 58.100 0.059 0.000 1.100 85 Y CB 1.574 40.064 38.460 0.051 0.000 1.179 85 Y HN 0.530 nan 8.280 nan 0.000 0.454 86 L N 3.646 124.983 121.223 0.190 0.000 2.313 86 L HA 0.927 5.267 4.340 0.000 0.000 0.283 86 L C -0.868 176.080 176.870 0.130 0.000 1.013 86 L CA -0.701 54.217 54.840 0.130 0.000 0.816 86 L CB 1.059 43.173 42.059 0.091 0.000 1.236 86 L HN 0.656 nan 8.230 nan 0.000 0.419 87 A N 7.264 130.146 122.820 0.103 0.000 2.357 87 A HA 0.783 5.103 4.320 0.000 0.000 0.295 87 A C -0.788 176.834 177.584 0.064 0.000 1.121 87 A CA -0.566 51.523 52.037 0.086 0.000 0.742 87 A CB 0.926 19.971 19.000 0.075 0.000 1.181 87 A HN 0.818 nan 8.150 nan 0.000 0.454 88 M N 1.724 121.361 119.600 0.062 0.000 2.395 88 M HA 0.702 5.182 4.480 0.000 0.000 0.307 88 M C -1.276 175.060 176.300 0.061 0.000 1.091 88 M CA -0.708 54.623 55.300 0.051 0.000 0.919 88 M CB 2.295 34.917 32.600 0.037 0.000 1.662 88 M HN 0.241 nan 8.290 nan 0.000 0.440 89 K N 3.150 123.584 120.400 0.057 0.000 2.292 89 K HA 0.674 4.994 4.320 0.000 0.000 0.257 89 K C -1.773 174.870 176.600 0.071 0.000 0.940 89 K CA -0.693 55.635 56.287 0.068 0.000 0.811 89 K CB 2.718 35.249 32.500 0.053 0.000 1.120 89 K HN 0.793 nan 8.250 nan 0.000 0.428 90 L N 1.778 123.065 121.223 0.108 0.000 2.372 90 L HA 0.386 4.726 4.340 0.000 0.000 0.274 90 L C -0.992 175.962 176.870 0.140 0.000 0.988 90 L CA 0.025 54.929 54.840 0.106 0.000 0.833 90 L CB 1.950 44.062 42.059 0.089 0.000 1.236 90 L HN 0.486 nan 8.230 nan 0.000 0.410 91 T N 6.714 121.323 114.554 0.093 0.000 2.756 91 T HA 0.633 4.983 4.350 0.000 0.000 0.290 91 T C -0.156 174.593 174.700 0.082 0.000 0.985 91 T CA -0.049 62.101 62.100 0.083 0.000 0.955 91 T CB 0.493 69.394 68.868 0.054 0.000 0.930 91 T HN 0.417 nan 8.240 nan 0.000 0.451 92 I N 5.961 126.588 120.570 0.094 0.000 2.436 92 I HA 0.361 4.531 4.170 0.000 0.000 0.289 92 I C -2.143 174.008 176.117 0.055 0.000 1.010 92 I CA -2.843 58.507 61.300 0.084 0.000 1.098 92 I CB 2.441 40.511 38.000 0.117 0.000 1.266 92 I HN 0.323 nan 8.210 nan 0.000 0.434 93 P HA 0.093 nan 4.420 nan 0.000 0.271 93 P C 0.976 178.255 177.300 -0.036 0.000 1.218 93 P CA -0.114 63.025 63.100 0.064 0.000 0.780 93 P CB 0.928 32.744 31.700 0.193 0.000 0.901 94 I N -2.083 118.341 120.570 -0.242 0.000 2.700 94 I HA -0.173 3.997 4.170 0.000 0.000 0.261 94 I C 0.977 176.859 176.117 -0.391 0.000 1.219 94 I CA 1.337 62.418 61.300 -0.365 0.000 1.463 94 I CB -0.950 36.743 38.000 -0.511 0.000 1.092 94 I HN -0.009 nan 8.210 nan 0.000 0.452 95 F N 2.376 122.335 119.950 0.016 0.000 2.811 95 F HA 0.381 4.908 4.527 -0.000 0.000 0.301 95 F C 1.771 177.580 175.800 0.015 0.000 1.151 95 F CA -0.105 57.903 58.000 0.013 0.000 1.412 95 F CB -0.604 38.403 39.000 0.011 0.000 1.113 95 F HN 0.019 nan 8.300 nan 0.000 0.579 96 A N 1.074 123.970 122.820 0.126 0.000 2.451 96 A HA 0.411 4.731 4.320 0.000 0.000 0.266 96 A C 0.795 178.415 177.584 0.061 0.000 1.119 96 A CA -0.154 51.937 52.037 0.090 0.000 0.786 96 A CB -0.406 18.635 19.000 0.070 0.000 1.061 96 A HN 0.293 nan 8.150 nan 0.000 0.503 97 T N 0.858 115.446 114.554 0.058 0.000 2.770 97 T HA 0.158 4.508 4.350 0.000 0.000 0.281 97 T C 1.087 175.805 174.700 0.031 0.000 0.981 97 T CA -0.336 61.789 62.100 0.042 0.000 0.955 97 T CB 0.356 69.248 68.868 0.039 0.000 1.060 97 T HN 0.531 nan 8.240 nan 0.000 0.531 98 N N 0.896 119.610 118.700 0.024 0.000 2.120 98 N HA -0.134 4.606 4.740 0.000 0.000 0.188 98 N C 2.274 177.791 175.510 0.010 0.000 1.024 98 N CA 1.701 54.761 53.050 0.017 0.000 0.852 98 N CB -0.761 37.734 38.487 0.014 0.000 1.003 98 N HN 0.834 nan 8.380 nan 0.000 0.424 99 S N 0.581 116.289 115.700 0.012 0.000 2.402 99 S HA -0.081 4.389 4.470 0.000 0.000 0.229 99 S C 1.423 176.028 174.600 0.008 0.000 1.021 99 S CA 0.905 59.109 58.200 0.007 0.000 0.974 99 S CB -0.127 63.078 63.200 0.009 0.000 0.800 99 S HN 0.108 nan 8.310 nan 0.000 0.484 100 D N 1.137 121.547 120.400 0.016 0.000 2.144 100 D HA -0.020 4.620 4.640 0.000 0.000 0.199 100 D C 1.982 178.289 176.300 0.011 0.000 0.984 100 D CA 1.154 55.166 54.000 0.019 0.000 0.834 100 D CB -0.548 40.273 40.800 0.035 0.000 0.955 100 D HN 0.474 nan 8.370 nan 0.000 0.465 101 C N 0.771 120.076 119.300 0.009 0.000 2.450 101 C HA -0.020 4.440 4.460 0.000 0.000 0.279 101 C C 2.542 177.516 174.990 -0.026 0.000 1.335 101 C CA 0.130 59.144 59.018 -0.006 0.000 1.749 101 C CB -0.668 27.071 27.740 -0.001 0.000 1.963 101 C HN 0.391 nan 8.230 nan 0.000 0.501 102 E N 0.506 120.694 120.200 -0.020 0.000 2.153 102 E HA -0.202 4.148 4.350 0.000 0.000 0.194 102 E C 1.935 178.519 176.600 -0.027 0.000 0.988 102 E CA 0.804 57.187 56.400 -0.027 0.000 0.811 102 E CB -0.180 29.509 29.700 -0.018 0.000 0.746 102 E HN 0.421 nan 8.360 nan 0.000 0.466 103 L N 0.804 122.016 121.223 -0.017 0.000 2.083 103 L HA -0.162 4.178 4.340 0.000 0.000 0.209 103 L C 1.975 178.832 176.870 -0.021 0.000 1.083 103 L CA 1.476 56.308 54.840 -0.015 0.000 0.752 103 L CB -0.194 41.862 42.059 -0.005 0.000 0.899 103 L HN 0.156 nan 8.230 nan 0.000 0.433 104 I N -2.191 118.364 120.570 -0.025 0.000 2.202 104 I HA -0.260 3.910 4.170 0.000 0.000 0.242 104 I C 2.299 178.386 176.117 -0.051 0.000 1.091 104 I CA 0.883 62.164 61.300 -0.033 0.000 1.368 104 I CB -0.414 37.565 38.000 -0.036 0.000 1.058 104 I HN 0.005 nan 8.210 nan 0.000 0.410 105 V N 1.085 120.960 119.914 -0.065 0.000 2.287 105 V HA -0.301 3.819 4.120 0.000 0.000 0.248 105 V C 2.456 178.515 176.094 -0.059 0.000 1.053 105 V CA 1.885 64.138 62.300 -0.078 0.000 1.027 105 V CB -0.716 31.055 31.823 -0.088 0.000 0.646 105 V HN 0.383 nan 8.190 nan 0.000 0.447 106 K N 0.063 120.436 120.400 -0.045 0.000 2.103 106 K HA -0.158 4.162 4.320 0.000 0.000 0.207 106 K C 2.304 178.885 176.600 -0.031 0.000 1.048 106 K CA 1.479 57.745 56.287 -0.035 0.000 0.930 106 K CB -0.417 32.066 32.500 -0.027 0.000 0.716 106 K HN 0.492 nan 8.250 nan 0.000 0.444 107 A N 1.306 124.109 122.820 -0.028 0.000 1.902 107 A HA -0.163 4.157 4.320 0.000 0.000 0.217 107 A C 2.119 179.687 177.584 -0.026 0.000 1.181 107 A CA 1.493 53.516 52.037 -0.023 0.000 0.623 107 A CB -0.434 18.555 19.000 -0.018 0.000 0.818 107 A HN 0.188 nan 8.150 nan 0.000 0.443 108 M N -0.870 118.710 119.600 -0.035 0.000 2.229 108 M HA -0.204 4.276 4.480 0.000 0.000 0.264 108 M C 2.361 178.640 176.300 -0.035 0.000 1.063 108 M CA 1.480 56.758 55.300 -0.037 0.000 1.114 108 M CB -0.405 32.163 32.600 -0.052 0.000 1.387 108 M HN 0.520 nan 8.290 nan 0.000 0.420 109 Q N -0.344 119.432 119.800 -0.039 0.000 2.083 109 Q HA -0.054 4.286 4.340 0.000 0.000 0.198 109 Q C 2.249 178.233 176.000 -0.026 0.000 0.969 109 Q CA 1.350 57.132 55.803 -0.035 0.000 0.838 109 Q CB -0.343 28.371 28.738 -0.040 0.000 0.900 109 Q HN 0.651 nan 8.270 nan 0.000 0.436 110 G N 1.189 109.975 108.800 -0.023 0.000 2.422 110 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 110 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 110 G C 1.412 176.303 174.900 -0.016 0.000 1.140 110 G CA 0.365 45.454 45.100 -0.018 0.000 0.775 110 G HN 0.227 nan 8.290 nan 0.000 0.545 111 L N 0.036 121.250 121.223 -0.016 0.000 2.083 111 L HA 0.122 4.462 4.340 0.000 0.000 0.209 111 L C 2.136 179.000 176.870 -0.010 0.000 1.083 111 L CA 1.481 56.314 54.840 -0.012 0.000 0.752 111 L CB -0.050 42.003 42.059 -0.011 0.000 0.899 111 L HN 0.185 nan 8.230 nan 0.000 0.433 112 L N -0.923 120.293 121.223 -0.011 0.000 2.728 112 L HA 0.146 4.486 4.340 0.000 0.000 0.238 112 L C 0.773 177.638 176.870 -0.007 0.000 1.143 112 L CA -0.263 54.573 54.840 -0.007 0.000 0.937 112 L CB -0.253 41.802 42.059 -0.006 0.000 1.225 112 L HN 0.084 nan 8.230 nan 0.000 0.507 113 K N 1.445 121.839 120.400 -0.011 0.000 2.401 113 K HA 0.004 4.324 4.320 0.000 0.000 0.278 113 K C -0.250 176.345 176.600 -0.008 0.000 1.018 113 K CA -0.424 55.857 56.287 -0.010 0.000 0.981 113 K CB 0.609 33.102 32.500 -0.012 0.000 0.933 113 K HN -0.038 nan 8.250 nan 0.000 0.477 114 D N 2.451 122.847 120.400 -0.006 0.000 2.525 114 D HA 0.012 4.652 4.640 0.000 0.000 0.235 114 D C 1.111 177.407 176.300 -0.008 0.000 1.137 114 D CA 1.791 55.788 54.000 -0.005 0.000 0.868 114 D CB 0.960 41.758 40.800 -0.003 0.000 1.180 114 D HN 0.873 nan 8.370 nan 0.000 0.465 115 G N 2.652 111.447 108.800 -0.008 0.000 2.284 115 G HA2 -0.263 3.697 3.960 0.000 0.000 0.230 115 G HA3 -0.263 3.697 3.960 0.000 0.000 0.230 115 G C 0.551 175.441 174.900 -0.017 0.000 1.021 115 G CA -0.307 44.785 45.100 -0.012 0.000 0.619 115 G HN 0.514 nan 8.290 nan 0.000 0.510 116 N N 2.033 120.724 118.700 -0.015 0.000 2.444 116 N HA 0.405 5.145 4.740 0.000 0.000 0.255 116 N C -1.022 174.475 175.510 -0.022 0.000 1.255 116 N CA -1.033 52.006 53.050 -0.019 0.000 0.933 116 N CB 0.786 39.264 38.487 -0.015 0.000 1.143 116 N HN 0.058 nan 8.380 nan 0.000 0.453 117 P HA -0.191 nan 4.420 nan 0.000 0.216 117 P C 1.393 178.680 177.300 -0.023 0.000 1.167 117 P CA 1.421 64.500 63.100 -0.036 0.000 0.933 117 P CB 0.200 31.877 31.700 -0.038 0.000 0.793 118 I N -0.277 120.286 120.570 -0.012 0.000 2.099 118 I HA -0.167 4.003 4.170 0.000 0.000 0.239 118 I C -0.390 175.729 176.117 0.004 0.000 1.066 118 I CA 1.994 63.294 61.300 -0.001 0.000 1.324 118 I CB -2.049 35.952 38.000 0.002 0.000 1.037 118 I HN 0.112 nan 8.210 nan 0.000 0.401 119 P HA -0.086 nan 4.420 nan 0.000 0.222 119 P C 1.524 178.829 177.300 0.008 0.000 1.147 119 P CA 1.398 64.502 63.100 0.007 0.000 0.790 119 P CB 0.045 31.748 31.700 0.004 0.000 0.780 120 S N 0.227 115.927 115.700 0.001 0.000 2.387 120 S HA 0.017 4.487 4.470 0.000 0.000 0.226 120 S C 2.230 176.836 174.600 0.010 0.000 1.026 120 S CA 1.118 59.319 58.200 0.001 0.000 0.972 120 S CB -0.740 62.451 63.200 -0.014 0.000 0.814 120 S HN 0.198 nan 8.310 nan 0.000 0.477 121 A N 1.622 124.449 122.820 0.011 0.000 1.897 121 A HA 0.046 4.366 4.320 0.000 0.000 0.215 121 A C 2.037 179.642 177.584 0.035 0.000 1.181 121 A CA 0.927 52.983 52.037 0.032 0.000 0.620 121 A CB -0.670 18.352 19.000 0.036 0.000 0.821 121 A HN 0.451 nan 8.150 nan 0.000 0.443 122 I N -0.022 120.564 120.570 0.027 0.000 2.163 122 I HA -0.293 3.877 4.170 0.000 0.000 0.243 122 I C 2.826 178.960 176.117 0.028 0.000 1.085 122 I CA 1.236 62.552 61.300 0.027 0.000 1.347 122 I CB -0.350 37.666 38.000 0.026 0.000 1.044 122 I HN 0.345 nan 8.210 nan 0.000 0.408 123 A N 0.333 123.169 122.820 0.027 0.000 2.172 123 A HA 0.117 4.437 4.320 0.000 0.000 0.216 123 A C 1.989 179.591 177.584 0.030 0.000 1.154 123 A CA 1.484 53.539 52.037 0.029 0.000 0.701 123 A CB -0.462 18.553 19.000 0.026 0.000 0.789 123 A HN 0.458 nan 8.150 nan 0.000 0.465 124 A N -1.049 121.790 122.820 0.032 0.000 2.564 124 A HA 0.358 4.678 4.320 0.000 0.000 0.279 124 A C 0.539 178.143 177.584 0.034 0.000 1.232 124 A CA -0.112 51.946 52.037 0.035 0.000 0.950 124 A CB -0.267 18.759 19.000 0.043 0.000 1.138 124 A HN 0.363 nan 8.150 nan 0.000 0.526 125 N N 0.414 119.129 118.700 0.026 0.000 2.725 125 N HA -0.152 4.588 4.740 0.000 0.000 0.251 125 N C -0.103 175.422 175.510 0.025 0.000 1.031 125 N CA 1.288 54.347 53.050 0.015 0.000 0.720 125 N CB -0.980 37.509 38.487 0.003 0.000 0.930 125 N HN 0.646 nan 8.380 nan 0.000 0.543 126 S N -1.825 113.902 115.700 0.047 0.000 2.704 126 S HA 0.857 5.327 4.470 0.000 0.000 0.296 126 S C 0.273 174.927 174.600 0.090 0.000 1.138 126 S CA 0.104 58.352 58.200 0.079 0.000 0.875 126 S CB 2.183 65.467 63.200 0.140 0.000 1.151 126 S HN 0.331 nan 8.310 nan 0.000 0.500 127 G N 0.421 109.303 108.800 0.136 0.000 2.667 127 G HA2 0.651 4.611 3.960 0.000 0.000 0.310 127 G HA3 0.651 4.611 3.960 0.000 0.000 0.310 127 G C -1.332 173.700 174.900 0.220 0.000 1.259 127 G CA -0.722 44.458 45.100 0.133 0.000 1.019 127 G HN 0.603 nan 8.290 nan 0.000 0.496 128 I N 0.642 121.303 120.570 0.152 0.000 2.365 128 I HA 0.487 4.657 4.170 0.000 0.000 0.291 128 I C -0.255 175.979 176.117 0.194 0.000 1.004 128 I CA -0.157 61.201 61.300 0.097 0.000 1.311 128 I CB 0.787 38.804 38.000 0.029 0.000 1.401 128 I HN 0.556 nan 8.210 nan 0.000 0.491 129 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758