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 1xbf_1_A DATA FIRST_RESID 4 DATA SEQUENCE VIEYSLKTSN DDQFIDITNL VKKAVDESGV SDGXAVVFCP HTTAGITINE DATA SEQUENCE NADPDVTRDI LVNLDKVFPK VGDYKHVEGN SHAHIKASLX GSSQQIIIEN DATA SEQUENCE GKLKLGTWQG IYFTEFDGPR DRKVFVKIIL E 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.006 176.094 -0.147 0.000 1.182 4 V CA 0.000 62.235 62.300 -0.108 0.000 1.235 4 V CB 0.000 31.734 31.823 -0.148 0.000 1.184 5 I N -0.302 120.174 120.570 -0.156 0.000 2.493 5 I HA 0.773 4.944 4.170 0.002 0.000 0.298 5 I C -0.380 175.564 176.117 -0.288 0.000 0.998 5 I CA -0.631 60.510 61.300 -0.264 0.000 1.137 5 I CB 1.766 39.542 38.000 -0.374 0.000 1.310 5 I HN 0.948 nan 8.210 nan 0.000 0.445 6 E N 5.446 125.494 120.200 -0.253 0.000 2.113 6 E HA 0.459 4.810 4.350 0.002 0.000 0.273 6 E C -1.555 174.975 176.600 -0.116 0.000 0.924 6 E CA -0.402 55.977 56.400 -0.035 0.000 0.764 6 E CB 1.616 31.357 29.700 0.068 0.000 1.104 6 E HN 0.520 nan 8.360 nan 0.000 0.406 7 Y N 0.865 121.256 120.300 0.152 0.000 2.352 7 Y HA 0.272 4.822 4.550 0.001 0.000 0.326 7 Y C 0.713 176.644 175.900 0.053 0.000 1.166 7 Y CA -0.713 57.432 58.100 0.075 0.000 1.182 7 Y CB 1.838 40.327 38.460 0.048 0.000 1.216 7 Y HN 0.342 nan 8.280 nan 0.000 0.474 8 S N 3.326 119.140 115.700 0.191 0.000 2.489 8 S HA 0.611 5.081 4.470 0.002 0.000 0.291 8 S C -1.298 173.291 174.600 -0.018 0.000 1.151 8 S CA -0.634 57.609 58.200 0.073 0.000 1.082 8 S CB 0.207 63.441 63.200 0.058 0.000 1.019 8 S HN 0.456 nan 8.310 nan 0.000 0.492 9 L N 3.886 125.036 121.223 -0.121 0.000 2.386 9 L HA 0.593 4.934 4.340 0.002 0.000 0.271 9 L C -0.511 176.225 176.870 -0.222 0.000 0.993 9 L CA -0.744 53.950 54.840 -0.243 0.000 0.819 9 L CB 1.855 43.593 42.059 -0.535 0.000 1.294 9 L HN 0.686 nan 8.230 nan 0.000 0.414 10 K N 2.059 122.354 120.400 -0.175 0.000 2.449 10 K HA 0.428 4.749 4.320 0.002 0.000 0.257 10 K C -0.220 176.301 176.600 -0.131 0.000 0.989 10 K CA -0.312 55.899 56.287 -0.127 0.000 0.916 10 K CB 0.903 33.359 32.500 -0.074 0.000 1.136 10 K HN 0.713 nan 8.250 nan 0.000 0.439 11 T N 0.176 114.647 114.554 -0.138 0.000 2.899 11 T HA 0.345 4.696 4.350 0.002 0.000 0.284 11 T C 0.892 175.562 174.700 -0.051 0.000 1.004 11 T CA -0.039 62.002 62.100 -0.097 0.000 1.043 11 T CB 1.503 70.318 68.868 -0.088 0.000 1.013 11 T HN 0.501 nan 8.240 nan 0.000 0.518 12 S N 1.642 117.326 115.700 -0.027 0.000 2.877 12 S HA 0.193 4.664 4.470 0.002 0.000 0.230 12 S C 0.681 175.281 174.600 -0.000 0.000 0.999 12 S CA -0.434 57.758 58.200 -0.013 0.000 0.866 12 S CB -0.876 62.319 63.200 -0.008 0.000 0.819 12 S HN 0.795 nan 8.310 nan 0.000 0.607 13 N N 1.814 120.518 118.700 0.008 0.000 2.381 13 N HA 0.088 4.829 4.740 0.002 0.000 0.254 13 N C 0.782 176.307 175.510 0.027 0.000 1.264 13 N CA 0.371 53.432 53.050 0.019 0.000 0.942 13 N CB 0.717 39.218 38.487 0.022 0.000 1.190 13 N HN 0.513 nan 8.380 nan 0.000 0.495 14 D N -0.118 120.307 120.400 0.042 0.000 2.123 14 D HA -0.205 4.436 4.640 0.002 0.000 0.196 14 D C -0.346 175.996 176.300 0.071 0.000 0.992 14 D CA 1.548 55.585 54.000 0.062 0.000 0.833 14 D CB -0.253 40.600 40.800 0.088 0.000 0.954 14 D HN 0.618 nan 8.370 nan 0.000 0.455 15 D N -0.436 120.009 120.400 0.076 0.000 2.896 15 D HA 0.334 4.975 4.640 0.002 0.000 0.241 15 D C -0.590 175.740 176.300 0.051 0.000 1.188 15 D CA -0.705 53.341 54.000 0.076 0.000 0.879 15 D CB 1.641 42.561 40.800 0.200 0.000 1.553 15 D HN 0.466 nan 8.370 nan 0.000 0.515 16 Q N -0.008 119.809 119.800 0.027 0.000 2.578 16 Q HA 0.527 4.868 4.340 0.002 0.000 0.284 16 Q C -1.785 174.335 176.000 0.201 0.000 0.960 16 Q CA -1.029 54.827 55.803 0.088 0.000 0.809 16 Q CB 1.070 29.843 28.738 0.058 0.000 1.462 16 Q HN 0.228 nan 8.270 nan 0.000 0.392 17 F N 1.378 121.252 119.950 -0.127 0.000 2.411 17 F HA 0.553 5.081 4.527 0.001 0.000 0.352 17 F C -0.359 175.497 175.800 0.094 0.000 1.123 17 F CA -1.236 56.687 58.000 -0.129 0.000 1.044 17 F CB 1.347 40.075 39.000 -0.455 0.000 1.135 17 F HN 0.413 nan 8.300 nan 0.000 0.461 18 I N 3.573 124.339 120.570 0.327 0.000 2.355 18 I HA 0.164 4.335 4.170 0.002 0.000 0.288 18 I C -0.132 176.166 176.117 0.303 0.000 0.999 18 I CA -0.772 60.688 61.300 0.267 0.000 1.163 18 I CB 1.153 39.217 38.000 0.107 0.000 1.316 18 I HN 0.370 nan 8.210 nan 0.000 0.454 19 D N 7.866 128.404 120.400 0.230 0.000 2.363 19 D HA 0.096 4.737 4.640 0.002 0.000 0.263 19 D C 0.645 176.893 176.300 -0.086 0.000 1.258 19 D CA 0.163 54.102 54.000 -0.101 0.000 0.907 19 D CB 0.906 41.640 40.800 -0.111 0.000 1.107 19 D HN 0.586 nan 8.370 nan 0.000 0.495 20 I N 0.740 121.243 120.570 -0.112 0.000 3.927 20 I HA 0.116 4.287 4.170 0.002 0.000 0.332 20 I C 1.148 177.194 176.117 -0.119 0.000 1.485 20 I CA -0.560 60.682 61.300 -0.096 0.000 1.131 20 I CB 0.315 38.292 38.000 -0.038 0.000 1.092 20 I HN 0.000 nan 8.210 nan 0.000 0.410 21 T N 1.303 115.771 114.554 -0.143 0.000 2.759 21 T HA -0.139 4.212 4.350 0.002 0.000 0.269 21 T C 1.706 176.343 174.700 -0.105 0.000 1.042 21 T CA 1.957 63.984 62.100 -0.122 0.000 1.140 21 T CB -0.393 68.393 68.868 -0.136 0.000 0.864 21 T HN 0.483 nan 8.240 nan 0.000 0.455 22 N N 1.120 119.751 118.700 -0.115 0.000 2.104 22 N HA -0.035 4.706 4.740 0.002 0.000 0.190 22 N C 1.702 177.115 175.510 -0.160 0.000 1.024 22 N CA 0.837 53.817 53.050 -0.115 0.000 0.853 22 N CB -0.501 37.920 38.487 -0.109 0.000 1.008 22 N HN 0.225 nan 8.380 nan 0.000 0.424 23 L N 0.679 121.760 121.223 -0.236 0.000 2.083 23 L HA -0.070 4.271 4.340 0.002 0.000 0.209 23 L C 2.238 178.970 176.870 -0.229 0.000 1.083 23 L CA 0.858 55.430 54.840 -0.446 0.000 0.752 23 L CB -0.566 41.152 42.059 -0.568 0.000 0.899 23 L HN -0.048 nan 8.230 nan 0.000 0.433 24 V N -1.012 118.855 119.914 -0.079 0.000 2.453 24 V HA -0.237 3.884 4.120 0.002 0.000 0.247 24 V C 2.363 178.473 176.094 0.026 0.000 1.048 24 V CA 1.398 63.715 62.300 0.028 0.000 1.049 24 V CB -0.563 31.270 31.823 0.017 0.000 0.672 24 V HN 0.423 nan 8.190 nan 0.000 0.457 25 K N 0.277 120.666 120.400 -0.019 0.000 2.155 25 K HA -0.156 4.165 4.320 0.002 0.000 0.203 25 K C 2.250 178.855 176.600 0.008 0.000 1.052 25 K CA 1.116 57.396 56.287 -0.012 0.000 0.948 25 K CB -0.152 32.326 32.500 -0.035 0.000 0.728 25 K HN 0.357 nan 8.250 nan 0.000 0.448 26 K N 1.216 121.614 120.400 -0.003 0.000 2.057 26 K HA -0.140 4.181 4.320 0.002 0.000 0.207 26 K C 2.098 178.770 176.600 0.120 0.000 1.049 26 K CA 1.347 57.656 56.287 0.037 0.000 0.931 26 K CB -0.099 32.397 32.500 -0.006 0.000 0.714 26 K HN 0.105 nan 8.250 nan 0.000 0.440 27 A N 0.628 123.561 122.820 0.190 0.000 1.930 27 A HA -0.078 4.243 4.320 0.002 0.000 0.217 27 A C 2.192 179.835 177.584 0.098 0.000 1.175 27 A CA 1.436 53.592 52.037 0.197 0.000 0.627 27 A CB -0.446 18.709 19.000 0.258 0.000 0.815 27 A HN 0.185 nan 8.150 nan 0.000 0.443 28 V N 0.535 120.492 119.914 0.072 0.000 2.358 28 V HA -0.212 3.909 4.120 0.002 0.000 0.246 28 V C 2.135 178.248 176.094 0.031 0.000 1.047 28 V CA 2.171 64.496 62.300 0.042 0.000 1.035 28 V CB -0.718 31.122 31.823 0.027 0.000 0.658 28 V HN 0.498 nan 8.190 nan 0.000 0.452 29 D N -0.188 120.230 120.400 0.030 0.000 2.097 29 D HA -0.137 4.504 4.640 0.002 0.000 0.197 29 D C 2.232 178.547 176.300 0.024 0.000 0.984 29 D CA 1.006 55.019 54.000 0.021 0.000 0.826 29 D CB -0.246 40.564 40.800 0.017 0.000 0.973 29 D HN 0.369 nan 8.370 nan 0.000 0.460 30 E N 0.708 120.931 120.200 0.037 0.000 2.219 30 E HA -0.139 4.212 4.350 0.002 0.000 0.198 30 E C 2.127 178.739 176.600 0.020 0.000 0.998 30 E CA 0.906 57.325 56.400 0.033 0.000 0.818 30 E CB -0.218 29.511 29.700 0.049 0.000 0.741 30 E HN 0.331 nan 8.360 nan 0.000 0.477 31 S N -1.047 114.666 115.700 0.022 0.000 2.446 31 S HA 0.089 4.560 4.470 0.002 0.000 0.225 31 S C 1.762 176.367 174.600 0.009 0.000 1.016 31 S CA 0.976 59.184 58.200 0.013 0.000 0.943 31 S CB 0.151 63.361 63.200 0.017 0.000 0.786 31 S HN 0.293 nan 8.310 nan 0.000 0.508 32 G N 0.608 109.414 108.800 0.010 0.000 2.155 32 G HA2 -0.242 3.719 3.960 0.002 0.000 0.257 32 G HA3 -0.242 3.719 3.960 0.002 0.000 0.257 32 G C 0.071 174.974 174.900 0.005 0.000 0.983 32 G CA 0.221 45.324 45.100 0.006 0.000 0.676 32 G HN 0.769 nan 8.290 nan 0.000 0.528 33 V N 1.017 120.936 119.914 0.007 0.000 2.508 33 V HA 0.451 4.572 4.120 0.002 0.000 0.281 33 V C 1.567 177.663 176.094 0.005 0.000 1.041 33 V CA 1.025 63.328 62.300 0.006 0.000 1.016 33 V CB 1.429 33.257 31.823 0.008 0.000 0.984 33 V HN 0.436 nan 8.190 nan 0.000 0.478 34 S N 3.000 118.701 115.700 0.003 0.000 2.421 34 S HA 0.052 4.523 4.470 0.002 0.000 0.224 34 S C 0.369 174.970 174.600 0.002 0.000 1.035 34 S CA 0.566 58.767 58.200 0.001 0.000 0.953 34 S CB 0.087 63.287 63.200 -0.000 0.000 0.810 34 S HN 0.914 nan 8.310 nan 0.000 0.497 35 D N -0.954 119.448 120.400 0.003 0.000 2.879 35 D HA 0.712 5.353 4.640 0.002 0.000 0.236 35 D C -0.201 176.102 176.300 0.005 0.000 1.171 35 D CA 0.171 54.173 54.000 0.003 0.000 0.868 35 D CB 1.845 42.647 40.800 0.002 0.000 1.598 35 D HN 0.441 nan 8.370 nan 0.000 0.497 39 V N 2.823 122.787 119.914 0.083 0.000 2.394 39 V HA 0.526 4.647 4.120 0.002 0.000 0.282 39 V C -0.050 176.135 176.094 0.152 0.000 1.031 39 V CA -0.514 61.852 62.300 0.110 0.000 0.881 39 V CB 1.588 33.479 31.823 0.113 0.000 0.982 39 V HN 0.741 nan 8.190 nan 0.000 0.451 40 V N 6.110 126.113 119.914 0.148 0.000 2.347 40 V HA 0.465 4.586 4.120 0.002 0.000 0.280 40 V C -0.589 175.619 176.094 0.190 0.000 1.021 40 V CA -0.485 61.916 62.300 0.168 0.000 0.847 40 V CB 1.237 33.123 31.823 0.104 0.000 0.990 40 V HN 0.690 nan 8.190 nan 0.000 0.444 41 F N 5.128 125.129 119.950 0.085 0.000 2.495 41 F HA 0.653 5.180 4.527 0.001 0.000 0.327 41 F C -0.114 175.625 175.800 -0.101 0.000 1.103 41 F CA -0.787 57.231 58.000 0.029 0.000 0.949 41 F CB 1.440 40.513 39.000 0.121 0.000 1.142 41 F HN 0.563 nan 8.300 nan 0.000 0.457 42 C N 9.381 128.293 119.300 -0.647 0.000 2.251 42 C HA 0.518 4.979 4.460 0.002 0.000 0.323 42 C C -1.583 173.103 174.990 -0.507 0.000 1.241 42 C CA -1.971 56.801 59.018 -0.410 0.000 1.601 42 C CB 0.422 27.925 27.740 -0.395 0.000 2.251 42 C HN 0.715 nan 8.230 nan 0.000 0.488 43 P HA 0.096 nan 4.420 nan 0.000 0.256 43 P C -0.466 176.589 177.300 -0.409 0.000 1.335 43 P CA 0.552 63.519 63.100 -0.222 0.000 0.808 43 P CB -0.251 31.194 31.700 -0.425 0.000 1.305 44 H N -0.979 118.037 119.070 -0.090 0.000 2.529 44 H HA 0.306 4.863 4.556 0.001 0.000 0.348 44 H C 1.460 176.738 175.328 -0.084 0.000 1.152 44 H CA -0.274 55.745 56.048 -0.048 0.000 1.202 44 H CB 1.281 31.032 29.762 -0.019 0.000 1.562 44 H HN -0.204 nan 8.280 nan 0.000 0.515 45 T N -2.736 111.861 114.554 0.073 0.000 3.107 45 T HA -0.023 4.328 4.350 0.002 0.000 0.249 45 T C 0.990 175.650 174.700 -0.066 0.000 1.096 45 T CA 0.557 62.687 62.100 0.050 0.000 1.012 45 T CB -0.209 68.764 68.868 0.174 0.000 0.977 45 T HN 0.704 nan 8.240 nan 0.000 0.527 46 T N -1.229 113.254 114.554 -0.118 0.000 3.296 46 T HA 0.772 5.123 4.350 0.002 0.000 0.285 46 T C 0.103 174.762 174.700 -0.069 0.000 1.014 46 T CA -0.118 61.848 62.100 -0.224 0.000 0.920 46 T CB 0.156 68.839 68.868 -0.308 0.000 1.143 46 T HN 0.575 nan 8.240 nan 0.000 0.522 47 A N -0.519 122.246 122.820 -0.092 0.000 2.599 47 A HA 1.013 5.334 4.320 0.002 0.000 0.290 47 A C -0.216 177.156 177.584 -0.355 0.000 1.101 47 A CA -0.444 51.417 52.037 -0.292 0.000 0.674 47 A CB 1.198 19.910 19.000 -0.480 0.000 1.277 47 A HN 0.892 nan 8.150 nan 0.000 0.419 48 G N -0.949 107.491 108.800 -0.601 0.000 2.634 48 G HA2 0.588 4.549 3.960 0.002 0.000 0.309 48 G HA3 0.588 4.549 3.960 0.002 0.000 0.309 48 G C -1.850 172.698 174.900 -0.586 0.000 1.299 48 G CA -0.447 44.370 45.100 -0.471 0.000 0.798 48 G HN 0.747 nan 8.290 nan 0.000 0.490 49 I N 0.431 120.778 120.570 -0.371 0.000 2.545 49 I HA 0.688 4.859 4.170 0.002 0.000 0.292 49 I C -0.247 175.761 176.117 -0.181 0.000 1.040 49 I CA -0.465 60.668 61.300 -0.278 0.000 1.068 49 I CB 1.501 39.393 38.000 -0.180 0.000 1.251 49 I HN 0.590 nan 8.210 nan 0.000 0.424 50 T N 6.048 120.518 114.554 -0.139 0.000 2.843 50 T HA 0.740 5.091 4.350 0.002 0.000 0.302 50 T C -1.297 173.443 174.700 0.068 0.000 1.232 50 T CA -0.381 61.697 62.100 -0.037 0.000 1.009 50 T CB 1.699 70.548 68.868 -0.033 0.000 1.254 50 T HN 0.349 nan 8.240 nan 0.000 0.504 51 I N 3.675 124.310 120.570 0.109 0.000 2.436 51 I HA 0.535 4.706 4.170 0.002 0.000 0.289 51 I C 0.052 176.298 176.117 0.214 0.000 1.010 51 I CA -0.751 60.633 61.300 0.141 0.000 1.098 51 I CB 1.693 39.737 38.000 0.074 0.000 1.266 51 I HN 0.537 nan 8.210 nan 0.000 0.434 52 N N 3.291 122.190 118.700 0.331 0.000 3.449 52 N HA 0.137 4.878 4.740 0.002 0.000 0.312 52 N C -1.211 174.525 175.510 0.376 0.000 1.582 52 N CA -0.624 52.623 53.050 0.328 0.000 0.850 52 N CB 1.571 40.259 38.487 0.335 0.000 1.822 52 N HN 0.569 nan 8.380 nan 0.000 0.577 53 E N 0.764 121.150 120.200 0.310 0.000 2.558 53 E HA -0.033 4.318 4.350 0.002 0.000 0.255 53 E C 0.413 177.251 176.600 0.396 0.000 0.968 53 E CA 0.393 56.965 56.400 0.286 0.000 0.939 53 E CB 0.206 30.005 29.700 0.165 0.000 0.921 53 E HN 0.359 nan 8.360 nan 0.000 0.477 54 N N 3.337 122.254 118.700 0.362 0.000 2.373 54 N HA 0.053 4.793 4.740 0.002 0.000 0.181 54 N C 0.532 176.253 175.510 0.352 0.000 1.082 54 N CA 0.761 54.020 53.050 0.349 0.000 0.885 54 N CB 0.088 38.746 38.487 0.286 0.000 0.977 54 N HN 0.514 nan 8.380 nan 0.000 0.462 55 A N 0.542 123.497 122.820 0.224 0.000 3.187 55 A HA -0.017 4.304 4.320 0.002 0.000 0.172 55 A C 0.455 178.000 177.584 -0.065 0.000 1.530 55 A CA 0.363 52.324 52.037 -0.126 0.000 0.741 55 A CB -1.107 17.537 19.000 -0.593 0.000 1.079 55 A HN 0.308 nan 8.150 nan 0.000 0.486 56 D N 0.419 120.742 120.400 -0.128 0.000 2.450 56 D HA 0.145 4.786 4.640 0.002 0.000 0.247 56 D C -1.633 174.650 176.300 -0.029 0.000 1.162 56 D CA -1.487 52.465 54.000 -0.080 0.000 0.879 56 D CB 0.818 41.557 40.800 -0.102 0.000 1.163 56 D HN 0.090 nan 8.370 nan 0.000 0.472 57 P HA -0.052 nan 4.420 nan 0.000 0.239 57 P C 0.241 177.500 177.300 -0.069 0.000 1.184 57 P CA 0.268 63.356 63.100 -0.021 0.000 0.760 57 P CB 0.467 32.165 31.700 -0.003 0.000 0.884 58 D N -0.255 120.106 120.400 -0.066 0.000 2.219 58 D HA -0.080 4.561 4.640 0.002 0.000 0.205 58 D C 2.011 178.251 176.300 -0.101 0.000 0.970 58 D CA 0.687 54.640 54.000 -0.078 0.000 0.851 58 D CB -0.409 40.353 40.800 -0.063 0.000 0.943 58 D HN 0.031 nan 8.370 nan 0.000 0.488 59 V N 0.998 120.854 119.914 -0.097 0.000 2.307 59 V HA -0.206 3.915 4.120 0.002 0.000 0.245 59 V C 2.718 178.679 176.094 -0.222 0.000 1.045 59 V CA 2.107 64.341 62.300 -0.109 0.000 1.024 59 V CB -0.973 30.821 31.823 -0.049 0.000 0.651 59 V HN 0.361 nan 8.190 nan 0.000 0.449 60 T N -1.319 113.047 114.554 -0.314 0.000 2.867 60 T HA -0.224 4.127 4.350 0.002 0.000 0.268 60 T C 2.009 176.361 174.700 -0.581 0.000 1.057 60 T CA 1.255 62.946 62.100 -0.681 0.000 1.136 60 T CB -0.335 68.111 68.868 -0.704 0.000 0.874 60 T HN 0.336 nan 8.240 nan 0.000 0.466 61 R N 1.242 121.555 120.500 -0.313 0.000 2.066 61 R HA -0.120 4.221 4.340 0.002 0.000 0.232 61 R C 1.775 177.964 176.300 -0.185 0.000 1.131 61 R CA 1.918 57.889 56.100 -0.214 0.000 0.955 61 R CB -0.616 29.608 30.300 -0.127 0.000 0.851 61 R HN 0.376 nan 8.270 nan 0.000 0.432 62 D N 0.572 120.874 120.400 -0.163 0.000 2.144 62 D HA -0.137 4.504 4.640 0.002 0.000 0.199 62 D C 1.985 178.214 176.300 -0.118 0.000 0.984 62 D CA 1.158 55.090 54.000 -0.114 0.000 0.834 62 D CB -0.186 40.561 40.800 -0.087 0.000 0.955 62 D HN 0.319 nan 8.370 nan 0.000 0.465 63 I N 0.368 120.823 120.570 -0.192 0.000 2.142 63 I HA -0.243 3.928 4.170 0.002 0.000 0.240 63 I C 2.424 178.488 176.117 -0.088 0.000 1.078 63 I CA 0.720 61.932 61.300 -0.147 0.000 1.343 63 I CB -0.222 37.633 38.000 -0.242 0.000 1.046 63 I HN -0.025 nan 8.210 nan 0.000 0.405 64 L N -0.018 121.088 121.223 -0.194 0.000 1.994 64 L HA -0.213 4.128 4.340 0.002 0.000 0.208 64 L C 2.627 179.518 176.870 0.036 0.000 1.071 64 L CA 1.221 56.056 54.840 -0.009 0.000 0.745 64 L CB -0.699 41.312 42.059 -0.079 0.000 0.892 64 L HN 0.067 nan 8.230 nan 0.000 0.431 65 V N 0.125 120.027 119.914 -0.020 0.000 2.287 65 V HA -0.307 3.814 4.120 0.002 0.000 0.248 65 V C 2.187 178.287 176.094 0.010 0.000 1.053 65 V CA 1.998 64.297 62.300 -0.001 0.000 1.027 65 V CB -0.686 31.122 31.823 -0.026 0.000 0.646 65 V HN 0.511 nan 8.190 nan 0.000 0.447 66 N N -0.263 118.435 118.700 -0.002 0.000 2.331 66 N HA -0.000 4.741 4.740 0.002 0.000 0.180 66 N C 1.824 177.348 175.510 0.025 0.000 1.019 66 N CA 0.982 54.032 53.050 -0.000 0.000 0.881 66 N CB -0.035 38.445 38.487 -0.012 0.000 0.972 66 N HN 0.406 nan 8.380 nan 0.000 0.435 67 L N 0.700 121.965 121.223 0.069 0.000 2.093 67 L HA -0.158 4.183 4.340 0.002 0.000 0.208 67 L C 2.074 179.031 176.870 0.145 0.000 1.085 67 L CA 1.118 56.036 54.840 0.130 0.000 0.755 67 L CB -0.316 41.828 42.059 0.142 0.000 0.904 67 L HN 0.065 nan 8.230 nan 0.000 0.435 68 D N 0.175 120.646 120.400 0.119 0.000 2.144 68 D HA -0.240 4.400 4.640 0.002 0.000 0.200 68 D C 2.220 178.563 176.300 0.073 0.000 0.978 68 D CA 1.158 55.235 54.000 0.129 0.000 0.833 68 D CB 0.137 41.006 40.800 0.114 0.000 0.961 68 D HN 0.051 nan 8.370 nan 0.000 0.470 69 K N -0.235 120.178 120.400 0.022 0.000 2.057 69 K HA -0.100 4.221 4.320 0.002 0.000 0.207 69 K C 1.821 178.369 176.600 -0.085 0.000 1.049 69 K CA 1.180 57.453 56.287 -0.024 0.000 0.931 69 K CB 0.033 32.512 32.500 -0.034 0.000 0.714 69 K HN 0.065 nan 8.250 nan 0.000 0.440 70 V N 0.477 120.294 119.914 -0.161 0.000 2.591 70 V HA -0.075 4.046 4.120 0.002 0.000 0.249 70 V C 0.419 176.123 176.094 -0.649 0.000 1.053 70 V CA 1.076 63.116 62.300 -0.433 0.000 1.068 70 V CB -0.238 31.239 31.823 -0.577 0.000 0.689 70 V HN 0.149 nan 8.190 nan 0.000 0.462 71 F N 1.610 121.592 119.950 0.053 0.000 2.660 71 F HA 0.441 4.969 4.527 0.002 0.000 0.352 71 F C -2.212 173.680 175.800 0.152 0.000 1.257 71 F CA -3.129 54.940 58.000 0.115 0.000 1.200 71 F CB 0.523 39.574 39.000 0.086 0.000 1.473 71 F HN 0.014 nan 8.300 nan 0.000 0.561 72 P HA 0.007 nan 4.420 nan 0.000 0.271 72 P C 0.719 178.089 177.300 0.116 0.000 1.233 72 P CA -0.171 63.016 63.100 0.146 0.000 0.789 72 P CB 1.510 33.259 31.700 0.082 0.000 0.951 73 K N 0.821 121.134 120.400 -0.144 0.000 2.148 73 K HA -0.042 4.279 4.320 0.002 0.000 0.204 73 K C 0.635 177.161 176.600 -0.123 0.000 1.050 73 K CA 0.952 56.907 56.287 -0.553 0.000 0.942 73 K CB -0.184 32.040 32.500 -0.461 0.000 0.724 73 K HN 0.436 nan 8.250 nan 0.000 0.446 74 V N -1.916 118.040 119.914 0.070 0.000 2.513 74 V HA 0.853 4.974 4.120 0.002 0.000 0.299 74 V C 0.051 176.252 176.094 0.178 0.000 1.035 74 V CA -0.127 62.266 62.300 0.155 0.000 0.889 74 V CB 1.255 33.111 31.823 0.055 0.000 0.988 74 V HN 0.342 nan 8.190 nan 0.000 0.440 75 G N 2.884 111.753 108.800 0.114 0.000 2.392 75 G HA2 0.199 4.160 3.960 0.002 0.000 0.260 75 G HA3 0.199 4.160 3.960 0.002 0.000 0.260 75 G C -1.323 173.333 174.900 -0.406 0.000 1.226 75 G CA -0.095 44.868 45.100 -0.229 0.000 0.913 75 G HN 0.761 nan 8.290 nan 0.000 0.483 76 D N 0.772 120.825 120.400 -0.578 0.000 2.671 76 D HA 0.359 5.000 4.640 0.002 0.000 0.228 76 D C -0.983 175.077 176.300 -0.399 0.000 1.102 76 D CA 0.110 53.888 54.000 -0.370 0.000 1.044 76 D CB -0.721 39.933 40.800 -0.245 0.000 1.113 76 D HN 0.223 nan 8.370 nan 0.000 0.480 77 Y N 0.842 121.178 120.300 0.059 0.000 2.338 77 Y HA 0.284 4.835 4.550 0.002 0.000 0.328 77 Y C 1.448 177.395 175.900 0.078 0.000 0.965 77 Y CA -0.976 57.174 58.100 0.083 0.000 1.208 77 Y CB 1.656 40.184 38.460 0.113 0.000 1.132 77 Y HN -0.082 nan 8.280 nan 0.000 0.469 78 K N 0.501 121.029 120.400 0.213 0.000 2.365 78 K HA -0.111 4.210 4.320 0.002 0.000 0.199 78 K C 0.482 177.185 176.600 0.172 0.000 1.045 78 K CA 0.557 56.932 56.287 0.146 0.000 0.962 78 K CB 0.124 32.686 32.500 0.103 0.000 0.759 78 K HN 0.607 nan 8.250 nan 0.000 0.469 79 H N 1.644 120.782 119.070 0.114 0.000 2.923 79 H HA 0.047 4.604 4.556 0.002 0.000 0.251 79 H C 0.803 176.187 175.328 0.093 0.000 1.741 79 H CA -0.322 55.771 56.048 0.075 0.000 1.387 79 H CB 0.192 29.981 29.762 0.045 0.000 1.740 79 H HN -0.066 nan 8.280 nan 0.000 0.544 80 V N 1.340 121.245 119.914 -0.015 0.000 3.398 80 V HA -0.140 3.981 4.120 0.002 0.000 0.275 80 V C 1.362 177.410 176.094 -0.075 0.000 1.207 80 V CA 1.129 63.424 62.300 -0.008 0.000 1.189 80 V CB -0.558 31.265 31.823 0.001 0.000 0.838 80 V HN 0.572 nan 8.190 nan 0.000 0.546 81 E N 1.529 121.589 120.200 -0.235 0.000 2.338 81 E HA 0.136 4.487 4.350 0.002 0.000 0.197 81 E C 1.886 178.474 176.600 -0.019 0.000 1.007 81 E CA 0.723 57.020 56.400 -0.173 0.000 0.849 81 E CB -0.260 29.247 29.700 -0.321 0.000 0.774 81 E HN 0.895 nan 8.360 nan 0.000 0.506 82 G N 2.158 110.977 108.800 0.033 0.000 2.176 82 G HA2 -0.246 3.715 3.960 0.002 0.000 0.232 82 G HA3 -0.246 3.715 3.960 0.002 0.000 0.232 82 G C 0.361 175.356 174.900 0.157 0.000 0.986 82 G CA 0.388 45.527 45.100 0.065 0.000 0.643 82 G HN 0.370 nan 8.290 nan 0.000 0.522 83 N N -0.139 118.688 118.700 0.213 0.000 2.365 83 N HA 0.328 5.069 4.740 0.002 0.000 0.257 83 N C 1.108 176.681 175.510 0.105 0.000 1.287 83 N CA 0.811 53.973 53.050 0.186 0.000 0.882 83 N CB 0.383 38.901 38.487 0.052 0.000 1.250 83 N HN 0.183 nan 8.380 nan 0.000 0.507 84 S N 1.039 116.818 115.700 0.132 0.000 2.402 84 S HA -0.197 4.274 4.470 0.002 0.000 0.229 84 S C 1.729 176.213 174.600 -0.194 0.000 1.021 84 S CA 1.255 59.455 58.200 0.000 0.000 0.974 84 S CB -0.553 62.532 63.200 -0.193 0.000 0.800 84 S HN 0.651 nan 8.310 nan 0.000 0.484 85 H N 0.637 119.408 119.070 -0.498 0.000 2.421 85 H HA 0.148 4.705 4.556 0.001 0.000 0.298 85 H C 2.126 177.304 175.328 -0.250 0.000 1.087 85 H CA 1.341 57.202 56.048 -0.313 0.000 1.330 85 H CB -1.152 28.497 29.762 -0.188 0.000 1.388 85 H HN 0.459 nan 8.280 nan 0.000 0.526 86 A N 1.298 123.593 122.820 -0.874 0.000 1.929 86 A HA -0.142 4.179 4.320 0.002 0.000 0.216 86 A C 2.058 179.376 177.584 -0.444 0.000 1.176 86 A CA 1.230 52.871 52.037 -0.659 0.000 0.628 86 A CB -0.880 17.787 19.000 -0.555 0.000 0.816 86 A HN 0.571 nan 8.150 nan 0.000 0.444 87 H N -0.417 118.478 119.070 -0.292 0.000 2.389 87 H HA 0.007 4.564 4.556 0.001 0.000 0.299 87 H C 1.882 177.047 175.328 -0.272 0.000 1.081 87 H CA 1.771 57.682 56.048 -0.229 0.000 1.345 87 H CB -0.110 29.523 29.762 -0.216 0.000 1.393 87 H HN 0.464 nan 8.280 nan 0.000 0.520 88 I N 0.601 121.038 120.570 -0.222 0.000 2.202 88 I HA -0.247 3.924 4.170 0.002 0.000 0.242 88 I C 1.987 177.819 176.117 -0.474 0.000 1.091 88 I CA 1.374 62.455 61.300 -0.365 0.000 1.368 88 I CB -0.177 37.510 38.000 -0.522 0.000 1.058 88 I HN 0.190 nan 8.210 nan 0.000 0.410 89 K N 0.964 120.998 120.400 -0.609 0.000 2.147 89 K HA -0.116 4.205 4.320 0.002 0.000 0.205 89 K C 2.237 178.505 176.600 -0.554 0.000 1.049 89 K CA 1.334 57.135 56.287 -0.810 0.000 0.936 89 K CB -0.254 31.270 32.500 -1.626 0.000 0.722 89 K HN 0.320 nan 8.250 nan 0.000 0.446 90 A N 1.045 123.665 122.820 -0.333 0.000 1.877 90 A HA -0.166 4.155 4.320 0.002 0.000 0.216 90 A C 2.253 179.773 177.584 -0.106 0.000 1.186 90 A CA 1.859 53.856 52.037 -0.065 0.000 0.620 90 A CB -0.638 18.322 19.000 -0.067 0.000 0.822 90 A HN 0.165 nan 8.150 nan 0.000 0.443 91 S N -0.512 115.103 115.700 -0.141 0.000 2.399 91 S HA 0.043 4.514 4.470 0.002 0.000 0.231 91 S C 1.005 175.539 174.600 -0.111 0.000 1.022 91 S CA 0.392 58.521 58.200 -0.118 0.000 0.983 91 S CB -0.514 62.616 63.200 -0.117 0.000 0.803 91 S HN 0.432 nan 8.310 nan 0.000 0.480 95 S N -1.113 114.456 115.700 -0.219 0.000 2.527 95 S HA 0.432 4.903 4.470 0.002 0.000 0.222 95 S C 1.105 175.385 174.600 -0.534 0.000 0.985 95 S CA 1.044 58.993 58.200 -0.417 0.000 0.921 95 S CB -0.149 62.789 63.200 -0.436 0.000 0.772 95 S HN 2.099 nan 8.310 nan 0.000 0.529 96 S N -0.398 115.145 115.700 -0.262 0.000 2.587 96 S HA 0.670 5.141 4.470 0.002 0.000 0.269 96 S C -2.218 172.356 174.600 -0.043 0.000 1.154 96 S CA -0.900 57.219 58.200 -0.135 0.000 0.824 96 S CB 1.532 64.753 63.200 0.034 0.000 1.118 96 S HN 0.107 nan 8.310 nan 0.000 0.462 97 Q N 0.879 120.681 119.800 0.002 0.000 2.418 97 Q HA 0.451 4.792 4.340 0.002 0.000 0.282 97 Q C -1.560 174.465 176.000 0.041 0.000 1.044 97 Q CA -0.521 55.291 55.803 0.015 0.000 0.813 97 Q CB 2.269 31.008 28.738 0.001 0.000 1.428 97 Q HN 0.928 nan 8.270 nan 0.000 0.402 98 Q N 0.473 120.298 119.800 0.040 0.000 2.394 98 Q HA 0.845 5.186 4.340 0.002 0.000 0.273 98 Q C -0.930 175.090 176.000 0.033 0.000 1.089 98 Q CA -0.952 54.878 55.803 0.045 0.000 0.812 98 Q CB 1.922 30.689 28.738 0.048 0.000 1.353 98 Q HN 0.411 nan 8.270 nan 0.000 0.438 99 I N 1.533 122.122 120.570 0.032 0.000 2.545 99 I HA 0.372 4.543 4.170 0.002 0.000 0.292 99 I C -0.465 175.663 176.117 0.020 0.000 1.040 99 I CA -0.741 60.572 61.300 0.022 0.000 1.068 99 I CB 1.890 39.899 38.000 0.016 0.000 1.251 99 I HN 0.656 nan 8.210 nan 0.000 0.424 100 I N 5.554 126.133 120.570 0.015 0.000 2.588 100 I HA 0.194 4.365 4.170 0.002 0.000 0.283 100 I C -0.220 175.902 176.117 0.008 0.000 1.119 100 I CA 0.094 61.402 61.300 0.012 0.000 1.419 100 I CB 0.429 38.435 38.000 0.010 0.000 1.394 100 I HN 0.355 nan 8.210 nan 0.000 0.562 101 I N 6.233 126.809 120.570 0.009 0.000 2.330 101 I HA 0.294 4.465 4.170 0.002 0.000 0.289 101 I C -0.055 176.063 176.117 0.003 0.000 1.001 101 I CA -0.218 61.086 61.300 0.006 0.000 1.193 101 I CB 1.111 39.117 38.000 0.010 0.000 1.345 101 I HN 0.606 nan 8.210 nan 0.000 0.461 102 E N 6.259 126.458 120.200 -0.002 0.000 2.241 102 E HA 0.299 4.650 4.350 0.002 0.000 0.263 102 E C -0.758 175.838 176.600 -0.006 0.000 0.882 102 E CA -0.613 55.785 56.400 -0.003 0.000 0.769 102 E CB 0.918 30.616 29.700 -0.004 0.000 1.185 102 E HN 0.595 nan 8.360 nan 0.000 0.415 103 N N 3.099 121.797 118.700 -0.004 0.000 2.740 103 N HA -0.220 4.521 4.740 0.002 0.000 0.248 103 N C 0.510 176.016 175.510 -0.007 0.000 1.062 103 N CA 1.454 54.501 53.050 -0.006 0.000 0.704 103 N CB -1.264 37.218 38.487 -0.008 0.000 0.968 103 N HN 0.930 nan 8.380 nan 0.000 0.547 104 G N -1.756 107.041 108.800 -0.004 0.000 2.168 104 G HA2 -0.386 3.575 3.960 0.002 0.000 0.263 104 G HA3 -0.386 3.575 3.960 0.002 0.000 0.263 104 G C 0.029 174.925 174.900 -0.007 0.000 0.977 104 G CA 1.082 46.180 45.100 -0.003 0.000 0.659 104 G HN 0.572 nan 8.290 nan 0.000 0.533 105 K N -0.586 119.808 120.400 -0.010 0.000 2.385 105 K HA 0.645 4.966 4.320 0.002 0.000 0.248 105 K C 0.211 176.802 176.600 -0.015 0.000 0.955 105 K CA -1.084 55.193 56.287 -0.016 0.000 0.816 105 K CB 1.866 34.351 32.500 -0.024 0.000 1.250 105 K HN 0.078 nan 8.250 nan 0.000 0.434 106 L N 2.487 123.699 121.223 -0.019 0.000 2.418 106 L HA 0.130 4.471 4.340 0.002 0.000 0.274 106 L C 0.565 177.422 176.870 -0.022 0.000 1.135 106 L CA 0.030 54.860 54.840 -0.017 0.000 0.870 106 L CB 0.107 42.153 42.059 -0.021 0.000 1.154 106 L HN 0.436 nan 8.230 nan 0.000 0.462 107 K N 5.418 125.810 120.400 -0.013 0.000 2.187 107 K HA 0.297 4.618 4.320 0.002 0.000 0.242 107 K C -0.940 175.653 176.600 -0.012 0.000 1.179 107 K CA -0.468 55.811 56.287 -0.014 0.000 1.097 107 K CB -0.151 32.345 32.500 -0.006 0.000 1.634 107 K HN 0.391 nan 8.250 nan 0.000 0.335 108 L N -0.695 120.514 121.223 -0.023 0.000 2.283 108 L HA 0.726 5.067 4.340 0.002 0.000 0.259 108 L C 0.432 177.288 176.870 -0.024 0.000 1.027 108 L CA -1.080 53.750 54.840 -0.016 0.000 0.828 108 L CB 0.243 42.291 42.059 -0.018 0.000 1.380 108 L HN 0.169 nan 8.230 nan 0.000 0.425 109 G N -0.590 108.208 108.800 -0.003 0.000 2.690 109 G HA2 0.332 4.293 3.960 0.002 0.000 0.239 109 G HA3 0.332 4.293 3.960 0.002 0.000 0.239 109 G C 0.550 175.423 174.900 -0.045 0.000 1.233 109 G CA 0.315 45.416 45.100 0.002 0.000 0.847 109 G HN 0.856 nan 8.290 nan 0.000 0.588 110 T N 0.424 114.939 114.554 -0.066 0.000 2.597 110 T HA -0.190 4.161 4.350 0.002 0.000 0.267 110 T C 0.983 175.432 174.700 -0.419 0.000 1.053 110 T CA 1.851 63.806 62.100 -0.243 0.000 1.165 110 T CB -0.161 68.597 68.868 -0.183 0.000 0.863 110 T HN 0.588 nan 8.240 nan 0.000 0.427 111 W N 1.933 123.243 121.300 0.017 0.000 2.410 111 W HA 0.455 5.116 4.660 0.001 0.000 0.400 111 W C 0.366 176.906 176.519 0.034 0.000 0.777 111 W CA -0.813 56.546 57.345 0.023 0.000 2.632 111 W CB 0.165 29.644 29.460 0.032 0.000 1.504 111 W HN 0.145 nan 8.180 nan 0.000 0.757 112 Q N 1.300 121.177 119.800 0.128 0.000 2.368 112 Q HA 0.541 4.882 4.340 0.002 0.000 0.256 112 Q C 0.277 176.295 176.000 0.030 0.000 0.980 112 Q CA -0.275 55.590 55.803 0.102 0.000 0.887 112 Q CB 0.884 29.661 28.738 0.065 0.000 1.221 112 Q HN 0.248 nan 8.270 nan 0.000 0.458 113 G N 3.414 112.221 108.800 0.012 0.000 2.454 113 G HA2 0.585 4.546 3.960 0.002 0.000 0.329 113 G HA3 0.585 4.546 3.960 0.002 0.000 0.329 113 G C -0.716 174.036 174.900 -0.247 0.000 1.177 113 G CA -0.726 44.272 45.100 -0.171 0.000 0.951 113 G HN 0.674 nan 8.290 nan 0.000 0.485 114 I N 0.717 121.119 120.570 -0.280 0.000 2.331 114 I HA 0.293 4.464 4.170 0.002 0.000 0.292 114 I C -0.948 174.994 176.117 -0.291 0.000 0.998 114 I CA -0.507 60.682 61.300 -0.185 0.000 1.267 114 I CB 1.029 38.975 38.000 -0.090 0.000 1.386 114 I HN 0.298 nan 8.210 nan 0.000 0.476 115 Y N 5.331 125.600 120.300 -0.051 0.000 2.468 115 Y HA 0.407 4.957 4.550 0.001 0.000 0.342 115 Y C -0.397 175.389 175.900 -0.190 0.000 1.021 115 Y CA -0.808 57.223 58.100 -0.115 0.000 1.079 115 Y CB 1.774 40.091 38.460 -0.239 0.000 1.226 115 Y HN 0.384 nan 8.280 nan 0.000 0.460 116 F N 3.130 123.026 119.950 -0.089 0.000 2.391 116 F HA 0.403 4.931 4.527 0.002 0.000 0.359 116 F C 0.163 175.736 175.800 -0.378 0.000 1.122 116 F CA -0.824 57.056 58.000 -0.200 0.000 1.120 116 F CB 0.763 39.677 39.000 -0.144 0.000 1.142 116 F HN 0.466 nan 8.300 nan 0.000 0.483 117 T N 2.502 116.547 114.554 -0.850 0.000 2.762 117 T HA 0.305 4.656 4.350 0.002 0.000 0.303 117 T C -0.471 173.585 174.700 -1.074 0.000 0.977 117 T CA -0.741 60.731 62.100 -1.046 0.000 0.961 117 T CB 0.767 68.933 68.868 -1.170 0.000 0.944 117 T HN 0.618 nan 8.240 nan 0.000 0.481 118 E N 2.705 122.529 120.200 -0.625 0.000 2.167 118 E HA 0.405 4.756 4.350 0.002 0.000 0.284 118 E C -0.904 175.380 176.600 -0.526 0.000 1.016 118 E CA -0.994 55.180 56.400 -0.376 0.000 0.817 118 E CB 0.274 29.969 29.700 -0.008 0.000 1.080 118 E HN 0.648 nan 8.360 nan 0.000 0.397 119 F N 2.439 122.337 119.950 -0.086 0.000 2.688 119 F HA 0.304 4.832 4.527 0.001 0.000 0.310 119 F C 0.347 176.057 175.800 -0.150 0.000 1.098 119 F CA -0.418 57.512 58.000 -0.116 0.000 1.228 119 F CB 0.779 39.656 39.000 -0.205 0.000 1.042 119 F HN 0.435 nan 8.300 nan 0.000 0.557 120 D N -0.070 120.340 120.400 0.017 0.000 3.216 120 D HA 0.250 4.891 4.640 0.002 0.000 0.348 120 D C 0.450 176.752 176.300 0.002 0.000 1.407 120 D CA 0.091 54.090 54.000 -0.003 0.000 0.744 120 D CB -0.094 40.670 40.800 -0.061 0.000 1.264 120 D HN 0.131 nan 8.370 nan 0.000 0.543 121 G N 0.688 109.494 108.800 0.010 0.000 2.543 121 G HA2 0.538 4.499 3.960 0.002 0.000 0.290 121 G HA3 0.538 4.499 3.960 0.002 0.000 0.290 121 G C -2.427 172.480 174.900 0.012 0.000 1.310 121 G CA -1.174 43.926 45.100 0.000 0.000 1.025 121 G HN 0.103 nan 8.290 nan 0.000 0.502 122 P HA 0.383 nan 4.420 nan 0.000 0.286 122 P C -0.819 176.471 177.300 -0.017 0.000 1.269 122 P CA -0.133 62.960 63.100 -0.011 0.000 0.787 122 P CB 1.521 33.216 31.700 -0.007 0.000 0.920 123 R N 1.202 121.678 120.500 -0.040 0.000 2.752 123 R HA 0.393 4.734 4.340 0.002 0.000 0.271 123 R C -1.000 175.257 176.300 -0.072 0.000 1.026 123 R CA -0.889 55.186 56.100 -0.042 0.000 0.901 123 R CB 1.362 31.638 30.300 -0.040 0.000 1.243 123 R HN 0.405 nan 8.270 nan 0.000 0.463 124 D N 2.183 122.555 120.400 -0.047 0.000 2.396 124 D HA 0.227 4.868 4.640 0.002 0.000 0.225 124 D C -0.165 176.101 176.300 -0.056 0.000 1.121 124 D CA -0.162 53.808 54.000 -0.050 0.000 0.853 124 D CB 1.048 41.845 40.800 -0.005 0.000 1.043 124 D HN 0.070 nan 8.370 nan 0.000 0.500 125 R N 1.698 122.100 120.500 -0.163 0.000 2.797 125 R HA 0.569 4.910 4.340 0.002 0.000 0.251 125 R C 0.338 176.622 176.300 -0.028 0.000 1.107 125 R CA -0.838 55.130 56.100 -0.220 0.000 1.084 125 R CB 1.487 31.421 30.300 -0.610 0.000 1.205 125 R HN 0.199 nan 8.270 nan 0.000 0.515 126 K N 0.278 120.831 120.400 0.254 0.000 2.443 126 K HA 0.569 4.890 4.320 0.002 0.000 0.251 126 K C -1.247 175.466 176.600 0.188 0.000 0.972 126 K CA -0.917 55.501 56.287 0.219 0.000 0.833 126 K CB 2.601 35.250 32.500 0.249 0.000 1.317 126 K HN 0.294 nan 8.250 nan 0.000 0.441 127 V N 2.913 122.918 119.914 0.151 0.000 2.777 127 V HA 0.516 4.637 4.120 0.002 0.000 0.306 127 V C -1.790 174.482 176.094 0.296 0.000 1.112 127 V CA -0.784 61.605 62.300 0.148 0.000 0.917 127 V CB 1.238 33.214 31.823 0.254 0.000 1.018 127 V HN 0.522 nan 8.190 nan 0.000 0.426 128 F N 5.441 125.540 119.950 0.249 0.000 2.404 128 F HA 0.738 5.266 4.527 0.001 0.000 0.339 128 F C 0.235 176.135 175.800 0.166 0.000 1.105 128 F CA -1.257 56.838 58.000 0.159 0.000 1.087 128 F CB 1.763 40.843 39.000 0.133 0.000 1.143 128 F HN 0.205 nan 8.300 nan 0.000 0.491 129 V N 3.059 123.149 119.914 0.293 0.000 2.443 129 V HA 0.398 4.519 4.120 0.002 0.000 0.293 129 V C -0.445 175.721 176.094 0.121 0.000 1.021 129 V CA -1.109 61.321 62.300 0.216 0.000 0.848 129 V CB 1.748 33.726 31.823 0.258 0.000 0.998 129 V HN 0.696 nan 8.190 nan 0.000 0.424 130 K N 5.161 125.626 120.400 0.109 0.000 2.323 130 K HA 0.607 4.928 4.320 0.002 0.000 0.259 130 K C -1.177 175.453 176.600 0.050 0.000 0.947 130 K CA -0.706 55.613 56.287 0.053 0.000 0.819 130 K CB 1.306 33.827 32.500 0.036 0.000 1.109 130 K HN 0.489 nan 8.250 nan 0.000 0.429 131 I N 5.917 126.506 120.570 0.032 0.000 2.304 131 I HA 0.222 4.393 4.170 0.002 0.000 0.291 131 I C -0.049 176.078 176.117 0.017 0.000 1.018 131 I CA -0.770 60.548 61.300 0.029 0.000 1.260 131 I CB 1.040 39.056 38.000 0.027 0.000 1.390 131 I HN 0.548 nan 8.210 nan 0.000 0.475 132 I N 7.108 127.689 120.570 0.018 0.000 2.287 132 I HA 0.155 4.325 4.170 0.002 0.000 0.290 132 I C 0.236 176.358 176.117 0.009 0.000 1.069 132 I CA -0.786 60.521 61.300 0.011 0.000 1.237 132 I CB 0.850 38.859 38.000 0.014 0.000 1.418 132 I HN 0.361 nan 8.210 nan 0.000 0.481 133 L N 6.753 127.979 121.223 0.005 0.000 2.483 133 L HA 0.137 4.478 4.340 0.002 0.000 0.275 133 L C 0.858 177.730 176.870 0.003 0.000 1.220 133 L CA 0.868 55.710 54.840 0.003 0.000 0.833 133 L CB -0.052 42.007 42.059 0.000 0.000 1.102 133 L HN 0.760 nan 8.230 nan 0.000 0.490 134 E N 0.000 120.202 120.200 0.003 0.000 2.725 134 E HA 0.000 4.351 4.350 0.002 0.000 0.291 134 E CA 0.000 56.401 56.400 0.002 0.000 0.976 134 E CB 0.000 29.701 29.700 0.001 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440