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 2xr8_1_L DATA FIRST_RESID 9 DATA SEQUENCE FKTFEWPSKA AGLELQNEIE QFYYREAQLL DHRAYEAWFA LLDKDIHYFM DATA SEQUENCE PLRTNRMIRE GELEYSGDQD LAHFDETHET MYGRIRKVTS DVGWAENPPS DATA SEQUENCE RTRHLVSNVI VKETATPDTF EVNSAFILYR NRLERQVDIF AGERRDVLRR DATA SEQUENCE ADNNLGFSIA KRTILLDAST LLSNNLSMFF 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.780 175.800 -0.034 0.000 0.967 9 F CA 0.000 57.893 58.000 -0.178 0.000 1.383 9 F CB 0.000 38.736 39.000 -0.440 0.000 1.145 10 K N 0.517 120.994 120.400 0.130 0.000 2.416 10 K HA 0.656 4.976 4.320 0.001 0.000 0.244 10 K C -0.231 176.451 176.600 0.135 0.000 1.044 10 K CA -0.702 55.650 56.287 0.108 0.000 0.972 10 K CB 1.298 33.819 32.500 0.035 0.000 1.286 10 K HN 0.546 nan 8.250 nan 0.000 0.500 11 T N 1.807 116.426 114.554 0.107 0.000 2.849 11 T HA -0.116 4.234 4.350 0.001 0.000 0.289 11 T C 0.033 174.808 174.700 0.125 0.000 1.010 11 T CA 0.344 62.527 62.100 0.138 0.000 1.161 11 T CB -0.322 68.590 68.868 0.074 0.000 0.989 11 T HN 0.329 nan 8.240 nan 0.000 0.523 12 F N 3.019 123.037 119.950 0.113 0.000 2.612 12 F HA 0.026 4.553 4.527 0.001 0.000 0.389 12 F C 0.951 176.745 175.800 -0.011 0.000 1.055 12 F CA -0.378 57.693 58.000 0.117 0.000 1.232 12 F CB 0.150 39.281 39.000 0.219 0.000 1.044 12 F HN 0.576 nan 8.300 nan 0.000 0.560 13 E N 7.556 127.331 120.200 -0.708 0.000 1.852 13 E HA 0.021 4.372 4.350 0.001 0.000 0.276 13 E C -0.941 175.242 176.600 -0.696 0.000 1.163 13 E CA -0.334 55.649 56.400 -0.695 0.000 1.117 13 E CB -0.126 29.279 29.700 -0.491 0.000 1.124 13 E HN 0.531 nan 8.360 nan 0.000 0.458 14 W N 3.371 124.534 121.300 -0.228 0.000 2.158 14 W HA 0.291 4.951 4.660 0.000 0.000 0.339 14 W C -2.231 174.282 176.519 -0.010 0.000 1.294 14 W CA -2.476 54.876 57.345 0.012 0.000 1.231 14 W CB -0.404 29.183 29.460 0.212 0.000 1.143 14 W HN 0.149 nan 8.180 nan 0.000 0.571 15 P HA 0.065 nan 4.420 nan 0.000 0.278 15 P C 0.705 178.190 177.300 0.308 0.000 1.238 15 P CA 0.031 63.250 63.100 0.198 0.000 0.794 15 P CB 1.578 33.373 31.700 0.159 0.000 0.955 16 S N 1.724 117.549 115.700 0.210 0.000 2.368 16 S HA -0.145 4.325 4.470 0.001 0.000 0.225 16 S C 0.954 175.647 174.600 0.155 0.000 1.030 16 S CA 0.807 59.135 58.200 0.214 0.000 0.999 16 S CB -0.558 62.722 63.200 0.133 0.000 0.844 16 S HN 0.430 nan 8.310 nan 0.000 0.459 17 K N 2.766 123.237 120.400 0.118 0.000 2.292 17 K HA 0.560 4.880 4.320 0.001 0.000 0.290 17 K C -0.059 176.600 176.600 0.098 0.000 1.083 17 K CA 0.039 56.380 56.287 0.090 0.000 0.918 17 K CB 0.314 32.857 32.500 0.071 0.000 1.089 17 K HN 0.407 nan 8.250 nan 0.000 0.473 18 A N 3.462 126.330 122.820 0.079 0.000 2.466 18 A HA 0.434 4.754 4.320 0.001 0.000 0.238 18 A C 0.052 177.670 177.584 0.056 0.000 1.074 18 A CA 0.052 52.129 52.037 0.067 0.000 0.774 18 A CB 0.087 19.104 19.000 0.029 0.000 1.015 18 A HN 0.893 nan 8.150 nan 0.000 0.498 19 A N 1.472 124.322 122.820 0.050 0.000 2.462 19 A HA 0.507 4.827 4.320 0.001 0.000 0.243 19 A C 1.079 178.665 177.584 0.003 0.000 1.076 19 A CA 0.228 52.280 52.037 0.024 0.000 0.773 19 A CB -0.459 18.536 19.000 -0.008 0.000 1.010 19 A HN 1.930 nan 8.150 nan 0.000 0.493 20 G N 0.148 108.949 108.800 0.001 0.000 2.647 20 G HA2 0.281 4.241 3.960 0.001 0.000 0.234 20 G HA3 0.281 4.241 3.960 0.001 0.000 0.234 20 G C 0.914 175.805 174.900 -0.015 0.000 1.252 20 G CA -0.353 44.746 45.100 -0.001 0.000 0.846 20 G HN 0.754 nan 8.290 nan 0.000 0.589 21 L N 0.343 121.562 121.223 -0.006 0.000 2.079 21 L HA -0.120 4.220 4.340 0.001 0.000 0.210 21 L C 2.859 179.721 176.870 -0.013 0.000 1.081 21 L CA 1.544 56.380 54.840 -0.007 0.000 0.752 21 L CB -0.361 41.698 42.059 0.001 0.000 0.896 21 L HN 0.699 nan 8.230 nan 0.000 0.433 22 E N -0.052 120.142 120.200 -0.010 0.000 2.028 22 E HA -0.254 4.096 4.350 0.001 0.000 0.191 22 E C 2.089 178.671 176.600 -0.029 0.000 0.988 22 E CA 1.049 57.443 56.400 -0.009 0.000 0.799 22 E CB -0.160 29.540 29.700 0.000 0.000 0.755 22 E HN 0.216 nan 8.360 nan 0.000 0.447 23 L N 1.516 122.706 121.223 -0.055 0.000 2.012 23 L HA -0.272 4.068 4.340 0.001 0.000 0.210 23 L C 2.449 179.226 176.870 -0.155 0.000 1.073 23 L CA 1.978 56.741 54.840 -0.129 0.000 0.748 23 L CB -0.645 41.301 42.059 -0.189 0.000 0.891 23 L HN 0.046 nan 8.230 nan 0.000 0.431 24 Q N -0.144 119.590 119.800 -0.110 0.000 2.112 24 Q HA -0.271 4.069 4.340 0.001 0.000 0.206 24 Q C 2.202 178.147 176.000 -0.092 0.000 0.987 24 Q CA 2.335 58.081 55.803 -0.096 0.000 0.858 24 Q CB -0.627 28.081 28.738 -0.050 0.000 0.905 24 Q HN 0.680 nan 8.270 nan 0.000 0.420 25 N N -0.195 118.470 118.700 -0.059 0.000 2.142 25 N HA -0.174 4.566 4.740 0.001 0.000 0.186 25 N C 1.457 176.931 175.510 -0.061 0.000 1.023 25 N CA 1.508 54.532 53.050 -0.043 0.000 0.852 25 N CB -0.012 38.472 38.487 -0.005 0.000 0.998 25 N HN 0.423 nan 8.380 nan 0.000 0.424 26 E N 0.354 120.533 120.200 -0.036 0.000 2.085 26 E HA -0.147 4.203 4.350 0.001 0.000 0.194 26 E C 2.093 178.654 176.600 -0.064 0.000 0.994 26 E CA 1.021 57.444 56.400 0.038 0.000 0.801 26 E CB -0.005 29.785 29.700 0.149 0.000 0.743 26 E HN 0.447 nan 8.360 nan 0.000 0.453 27 I N 0.793 121.196 120.570 -0.279 0.000 2.500 27 I HA -0.186 3.985 4.170 0.001 0.000 0.252 27 I C 2.157 178.066 176.117 -0.346 0.000 1.142 27 I CA 0.802 61.794 61.300 -0.513 0.000 1.451 27 I CB -0.070 37.585 38.000 -0.576 0.000 1.093 27 I HN 0.090 nan 8.210 nan 0.000 0.430 28 E N 0.393 120.426 120.200 -0.278 0.000 2.051 28 E HA -0.240 4.110 4.350 0.001 0.000 0.192 28 E C 2.181 178.270 176.600 -0.851 0.000 0.991 28 E CA 0.953 57.072 56.400 -0.469 0.000 0.799 28 E CB -0.009 29.468 29.700 -0.371 0.000 0.748 28 E HN 0.399 nan 8.360 nan 0.000 0.449 29 Q N -0.070 119.461 119.800 -0.448 0.000 2.170 29 Q HA -0.171 4.169 4.340 0.001 0.000 0.203 29 Q C 2.029 177.978 176.000 -0.085 0.000 0.976 29 Q CA 0.993 56.666 55.803 -0.216 0.000 0.858 29 Q CB -0.366 28.368 28.738 -0.006 0.000 0.907 29 Q HN 0.314 nan 8.270 nan 0.000 0.433 30 F N 0.258 120.071 119.950 -0.229 0.000 2.134 30 F HA -0.255 4.272 4.527 0.001 0.000 0.299 30 F C 1.739 177.465 175.800 -0.125 0.000 1.097 30 F CA 1.264 59.156 58.000 -0.179 0.000 1.264 30 F CB -0.373 38.422 39.000 -0.342 0.000 1.001 30 F HN -0.022 nan 8.300 nan 0.000 0.479 31 Y N -0.766 119.355 120.300 -0.298 0.000 2.293 31 Y HA -0.174 4.376 4.550 0.000 0.000 0.291 31 Y C 2.244 178.110 175.900 -0.057 0.000 1.137 31 Y CA 1.057 58.994 58.100 -0.271 0.000 1.202 31 Y CB -1.213 37.193 38.460 -0.089 0.000 0.990 31 Y HN 0.126 nan 8.280 nan 0.000 0.537 32 Y N -0.398 119.941 120.300 0.066 0.000 2.263 32 Y HA -0.111 4.439 4.550 0.001 0.000 0.292 32 Y C 2.357 178.249 175.900 -0.014 0.000 1.130 32 Y CA 0.527 58.649 58.100 0.037 0.000 1.179 32 Y CB -0.926 37.562 38.460 0.047 0.000 0.998 32 Y HN 0.040 nan 8.280 nan 0.000 0.532 33 R N 0.099 120.656 120.500 0.095 0.000 2.066 33 R HA -0.140 4.200 4.340 0.001 0.000 0.232 33 R C 2.234 178.507 176.300 -0.045 0.000 1.131 33 R CA 1.330 57.440 56.100 0.016 0.000 0.955 33 R CB -0.355 29.946 30.300 0.002 0.000 0.851 33 R HN 0.356 nan 8.270 nan 0.000 0.432 34 E N 0.877 120.977 120.200 -0.166 0.000 2.085 34 E HA -0.202 4.148 4.350 0.001 0.000 0.194 34 E C 1.858 178.410 176.600 -0.081 0.000 0.994 34 E CA 1.320 57.644 56.400 -0.125 0.000 0.801 34 E CB -0.006 29.519 29.700 -0.291 0.000 0.743 34 E HN 0.361 nan 8.360 nan 0.000 0.453 35 A N 0.844 123.617 122.820 -0.077 0.000 1.969 35 A HA -0.170 4.150 4.320 0.001 0.000 0.218 35 A C 2.107 179.636 177.584 -0.091 0.000 1.169 35 A CA 1.035 52.982 52.037 -0.150 0.000 0.635 35 A CB -0.304 18.711 19.000 0.026 0.000 0.810 35 A HN 0.227 nan 8.150 nan 0.000 0.445 36 Q N -0.274 119.526 119.800 0.001 0.000 2.119 36 Q HA -0.063 4.278 4.340 0.001 0.000 0.201 36 Q C 2.158 178.190 176.000 0.054 0.000 0.972 36 Q CA 1.133 56.979 55.803 0.072 0.000 0.847 36 Q CB -0.358 28.398 28.738 0.031 0.000 0.903 36 Q HN 0.743 nan 8.270 nan 0.000 0.433 37 L N -0.013 121.196 121.223 -0.024 0.000 2.027 37 L HA -0.184 4.157 4.340 0.001 0.000 0.206 37 L C 2.444 179.208 176.870 -0.177 0.000 1.074 37 L CA 0.910 55.724 54.840 -0.043 0.000 0.745 37 L CB -0.551 41.537 42.059 0.048 0.000 0.898 37 L HN 0.181 nan 8.230 nan 0.000 0.433 38 L N -0.462 120.580 121.223 -0.301 0.000 2.046 38 L HA -0.208 4.132 4.340 0.001 0.000 0.208 38 L C 2.006 178.705 176.870 -0.285 0.000 1.077 38 L CA 1.017 55.582 54.840 -0.458 0.000 0.747 38 L CB -0.546 41.072 42.059 -0.735 0.000 0.896 38 L HN 0.276 nan 8.230 nan 0.000 0.432 39 D N -1.483 118.821 120.400 -0.160 0.000 2.312 39 D HA -0.091 4.549 4.640 0.001 0.000 0.211 39 D C 1.443 177.590 176.300 -0.255 0.000 0.964 39 D CA 1.008 54.945 54.000 -0.105 0.000 0.877 39 D CB 0.027 40.812 40.800 -0.024 0.000 0.924 39 D HN 0.440 nan 8.370 nan 0.000 0.515 40 H N -0.151 118.832 119.070 -0.146 0.000 2.528 40 H HA 0.295 4.852 4.556 0.000 0.000 0.282 40 H C 0.117 175.318 175.328 -0.211 0.000 1.097 40 H CA -0.150 55.819 56.048 -0.131 0.000 1.121 40 H CB 0.661 30.370 29.762 -0.090 0.000 1.590 40 H HN -0.023 nan 8.280 nan 0.000 0.553 41 R N 0.105 120.415 120.500 -0.318 0.000 3.641 41 R HA -0.159 4.181 4.340 0.001 0.000 0.286 41 R C 0.218 176.138 176.300 -0.634 0.000 1.153 41 R CA 0.504 56.194 56.100 -0.682 0.000 0.775 41 R CB -1.838 28.305 30.300 -0.262 0.000 1.215 41 R HN 0.288 nan 8.270 nan 0.000 0.474 42 A N 0.337 122.907 122.820 -0.416 0.000 3.091 42 A HA 0.279 4.599 4.320 0.001 0.000 0.264 42 A C 0.656 178.177 177.584 -0.105 0.000 1.673 42 A CA -0.358 51.576 52.037 -0.172 0.000 1.362 42 A CB -0.474 18.492 19.000 -0.057 0.000 1.137 42 A HN 0.453 nan 8.150 nan 0.000 0.617 43 Y N 0.058 120.403 120.300 0.075 0.000 2.439 43 Y HA -0.154 4.396 4.550 0.000 0.000 0.292 43 Y C 2.042 178.040 175.900 0.162 0.000 1.130 43 Y CA 1.383 59.538 58.100 0.092 0.000 1.254 43 Y CB 0.099 38.576 38.460 0.028 0.000 1.000 43 Y HN 0.565 nan 8.280 nan 0.000 0.554 44 E N 0.346 120.698 120.200 0.253 0.000 2.046 44 E HA -0.120 4.231 4.350 0.001 0.000 0.190 44 E C 2.348 179.083 176.600 0.225 0.000 0.982 44 E CA 1.106 57.641 56.400 0.225 0.000 0.800 44 E CB -0.389 29.404 29.700 0.155 0.000 0.756 44 E HN 0.369 nan 8.360 nan 0.000 0.449 45 A N -0.065 122.858 122.820 0.172 0.000 2.015 45 A HA -0.149 4.171 4.320 0.001 0.000 0.219 45 A C 1.926 179.611 177.584 0.168 0.000 1.163 45 A CA 1.153 53.272 52.037 0.136 0.000 0.646 45 A CB -0.835 18.220 19.000 0.092 0.000 0.806 45 A HN 0.500 nan 8.150 nan 0.000 0.448 46 W N -0.846 120.474 121.300 0.034 0.000 2.453 46 W HA -0.036 4.624 4.660 0.000 0.000 0.289 46 W C 1.652 178.203 176.519 0.053 0.000 1.215 46 W CA 1.253 58.605 57.345 0.012 0.000 1.297 46 W CB -0.328 29.108 29.460 -0.041 0.000 1.113 46 W HN 0.322 nan 8.180 nan 0.000 0.551 47 F N 1.533 121.464 119.950 -0.033 0.000 2.171 47 F HA -0.087 4.441 4.527 0.001 0.000 0.300 47 F C 2.236 177.922 175.800 -0.190 0.000 1.090 47 F CA 2.203 60.071 58.000 -0.220 0.000 1.293 47 F CB -0.919 38.070 39.000 -0.019 0.000 1.013 47 F HN -0.087 nan 8.300 nan 0.000 0.486 48 A N 0.526 123.280 122.820 -0.110 0.000 2.076 48 A HA -0.161 4.160 4.320 0.001 0.000 0.220 48 A C 2.244 179.698 177.584 -0.217 0.000 1.160 48 A CA 1.701 53.649 52.037 -0.148 0.000 0.653 48 A CB -1.215 17.779 19.000 -0.010 0.000 0.801 48 A HN 0.520 nan 8.150 nan 0.000 0.455 49 L N -0.706 120.357 121.223 -0.267 0.000 2.201 49 L HA -0.025 4.316 4.340 0.001 0.000 0.212 49 L C 0.330 177.042 176.870 -0.263 0.000 1.105 49 L CA 0.175 54.888 54.840 -0.212 0.000 0.775 49 L CB -0.548 41.386 42.059 -0.208 0.000 0.913 49 L HN 0.292 nan 8.230 nan 0.000 0.440 50 L N 0.884 121.844 121.223 -0.439 0.000 2.313 50 L HA 0.147 4.487 4.340 0.001 0.000 0.282 50 L C -0.237 176.486 176.870 -0.246 0.000 1.092 50 L CA -0.490 54.142 54.840 -0.348 0.000 0.831 50 L CB 0.312 42.087 42.059 -0.473 0.000 1.159 50 L HN -0.016 nan 8.230 nan 0.000 0.442 51 D N 2.882 123.183 120.400 -0.166 0.000 2.372 51 D HA 0.035 4.676 4.640 0.001 0.000 0.243 51 D C 0.995 177.129 176.300 -0.276 0.000 1.121 51 D CA -0.102 53.777 54.000 -0.201 0.000 0.898 51 D CB 1.254 41.981 40.800 -0.122 0.000 1.202 51 D HN 0.388 nan 8.370 nan 0.000 0.428 52 K N 0.670 120.793 120.400 -0.460 0.000 2.360 52 K HA -0.122 4.198 4.320 0.001 0.000 0.201 52 K C 0.718 177.209 176.600 -0.182 0.000 1.046 52 K CA 0.871 56.807 56.287 -0.585 0.000 0.940 52 K CB 0.133 32.339 32.500 -0.490 0.000 0.748 52 K HN 0.471 nan 8.250 nan 0.000 0.465 53 D N 0.570 120.912 120.400 -0.097 0.000 2.358 53 D HA -0.026 4.615 4.640 0.001 0.000 0.224 53 D C 0.461 176.799 176.300 0.064 0.000 1.123 53 D CA -0.376 53.619 54.000 -0.008 0.000 0.833 53 D CB -0.408 40.379 40.800 -0.022 0.000 0.946 53 D HN 0.002 nan 8.370 nan 0.000 0.505 54 I N 1.607 122.230 120.570 0.090 0.000 2.775 54 I HA -0.018 4.152 4.170 0.001 0.000 0.290 54 I C -0.305 175.974 176.117 0.270 0.000 1.203 54 I CA 0.259 61.658 61.300 0.166 0.000 1.433 54 I CB 0.269 38.367 38.000 0.163 0.000 1.354 54 I HN 0.081 nan 8.210 nan 0.000 0.579 55 H N 7.490 126.663 119.070 0.172 0.000 2.708 55 H HA 0.211 4.767 4.556 0.001 0.000 0.320 55 H C -1.861 173.645 175.328 0.296 0.000 0.991 55 H CA -0.766 55.405 56.048 0.206 0.000 1.243 55 H CB 0.751 30.587 29.762 0.123 0.000 1.446 55 H HN 0.694 nan 8.280 nan 0.000 0.502 56 Y N 6.752 127.029 120.300 -0.039 0.000 2.369 56 Y HA 0.276 4.826 4.550 0.001 0.000 0.337 56 Y C -1.766 174.161 175.900 0.044 0.000 0.961 56 Y CA -0.778 57.350 58.100 0.047 0.000 1.186 56 Y CB 0.362 38.897 38.460 0.125 0.000 1.139 56 Y HN 0.504 nan 8.280 nan 0.000 0.494 57 F N 7.745 127.511 119.950 -0.306 0.000 2.547 57 F HA 0.572 5.100 4.527 0.000 0.000 0.316 57 F C -1.375 174.367 175.800 -0.096 0.000 1.121 57 F CA -1.381 56.523 58.000 -0.160 0.000 0.911 57 F CB 1.714 40.615 39.000 -0.166 0.000 1.179 57 F HN 0.464 nan 8.300 nan 0.000 0.443 58 M N 9.795 129.079 119.600 -0.526 0.000 1.996 58 M HA 0.394 4.874 4.480 0.001 0.000 0.268 58 M C -2.915 173.091 176.300 -0.490 0.000 0.888 58 M CA -1.831 53.227 55.300 -0.402 0.000 0.939 58 M CB 1.405 33.988 32.600 -0.028 0.000 1.736 58 M HN 0.246 nan 8.290 nan 0.000 0.407 59 P HA 0.197 nan 4.420 nan 0.000 0.274 59 P C -0.984 176.308 177.300 -0.013 0.000 1.246 59 P CA -0.221 62.673 63.100 -0.342 0.000 0.795 59 P CB 0.758 32.464 31.700 0.011 0.000 1.006 60 L N 1.666 122.845 121.223 -0.074 0.000 2.395 60 L HA 0.386 4.727 4.340 0.001 0.000 0.269 60 L C 1.203 178.058 176.870 -0.025 0.000 1.133 60 L CA -0.288 54.514 54.840 -0.064 0.000 0.812 60 L CB 0.110 42.061 42.059 -0.180 0.000 1.125 60 L HN 0.239 nan 8.230 nan 0.000 0.452 61 R N 0.981 121.443 120.500 -0.064 0.000 2.393 61 R HA 0.431 4.771 4.340 0.001 0.000 0.315 61 R C -0.417 175.804 176.300 -0.132 0.000 0.952 61 R CA -0.547 55.407 56.100 -0.242 0.000 0.842 61 R CB 1.888 31.977 30.300 -0.353 0.000 1.163 61 R HN 0.727 nan 8.270 nan 0.000 0.450 62 T N -0.730 113.751 114.554 -0.123 0.000 2.944 62 T HA 0.325 4.676 4.350 0.001 0.000 0.284 62 T C 0.168 174.829 174.700 -0.064 0.000 1.010 62 T CA -1.070 60.991 62.100 -0.065 0.000 1.025 62 T CB 1.129 69.977 68.868 -0.033 0.000 1.079 62 T HN 0.323 nan 8.240 nan 0.000 0.516 63 N N 2.477 121.154 118.700 -0.038 0.000 2.411 63 N HA 0.267 5.008 4.740 0.001 0.000 0.259 63 N C -0.391 175.110 175.510 -0.015 0.000 1.103 63 N CA -0.430 52.604 53.050 -0.027 0.000 0.954 63 N CB 0.619 39.094 38.487 -0.019 0.000 1.085 63 N HN 0.391 nan 8.380 nan 0.000 0.485 64 R N 1.500 121.994 120.500 -0.009 0.000 2.803 64 R HA 0.468 4.808 4.340 0.001 0.000 0.276 64 R C 0.477 176.782 176.300 0.008 0.000 0.978 64 R CA -0.821 55.281 56.100 0.004 0.000 0.939 64 R CB 1.105 31.413 30.300 0.013 0.000 1.179 64 R HN 0.394 nan 8.270 nan 0.000 0.472 65 M N 2.225 121.831 119.600 0.011 0.000 2.232 65 M HA 0.062 4.543 4.480 0.001 0.000 0.321 65 M C 1.844 178.155 176.300 0.018 0.000 1.101 65 M CA -0.262 55.045 55.300 0.012 0.000 1.181 65 M CB 0.115 32.721 32.600 0.011 0.000 1.432 65 M HN 0.402 nan 8.290 nan 0.000 0.457 66 I N 1.189 121.770 120.570 0.019 0.000 2.143 66 I HA -0.308 3.863 4.170 0.001 0.000 0.245 66 I C 2.251 178.383 176.117 0.024 0.000 1.068 66 I CA 1.847 63.161 61.300 0.023 0.000 1.326 66 I CB -1.220 36.793 38.000 0.021 0.000 1.028 66 I HN 0.710 nan 8.210 nan 0.000 0.412 67 R N 1.300 121.812 120.500 0.019 0.000 2.115 67 R HA -0.116 4.225 4.340 0.001 0.000 0.230 67 R C 1.388 177.700 176.300 0.021 0.000 1.111 67 R CA 1.246 57.357 56.100 0.018 0.000 0.976 67 R CB -0.293 30.016 30.300 0.014 0.000 0.870 67 R HN 0.429 nan 8.270 nan 0.000 0.445 68 E N -1.296 118.918 120.200 0.022 0.000 2.411 68 E HA 0.165 4.516 4.350 0.001 0.000 0.204 68 E C 0.734 177.355 176.600 0.035 0.000 1.059 68 E CA 0.174 56.589 56.400 0.026 0.000 1.112 68 E CB 0.642 30.354 29.700 0.021 0.000 1.168 68 E HN 0.453 nan 8.360 nan 0.000 0.445 69 G N 1.675 110.499 108.800 0.040 0.000 2.679 69 G HA2 -0.213 3.748 3.960 0.001 0.000 0.212 69 G HA3 -0.213 3.748 3.960 0.001 0.000 0.212 69 G C 1.337 176.285 174.900 0.081 0.000 1.137 69 G CA 0.210 45.343 45.100 0.055 0.000 0.787 69 G HN 0.244 nan 8.290 nan 0.000 0.534 70 E N 0.596 120.837 120.200 0.069 0.000 2.489 70 E HA 0.062 4.413 4.350 0.001 0.000 0.193 70 E C 1.486 178.142 176.600 0.092 0.000 1.057 70 E CA -0.033 56.414 56.400 0.078 0.000 0.866 70 E CB -0.273 29.454 29.700 0.045 0.000 0.916 70 E HN 0.436 nan 8.360 nan 0.000 0.500 71 L N 0.927 122.200 121.223 0.083 0.000 2.741 71 L HA 0.229 4.569 4.340 0.001 0.000 0.237 71 L C 2.144 179.069 176.870 0.091 0.000 1.178 71 L CA -0.103 54.786 54.840 0.082 0.000 0.973 71 L CB 0.101 42.192 42.059 0.052 0.000 1.255 71 L HN 0.068 nan 8.230 nan 0.000 0.498 72 E N 0.610 120.880 120.200 0.116 0.000 2.047 72 E HA -0.137 4.214 4.350 0.001 0.000 0.191 72 E C -0.025 176.563 176.600 -0.020 0.000 0.987 72 E CA 1.076 57.497 56.400 0.036 0.000 0.799 72 E CB 0.205 29.926 29.700 0.034 0.000 0.752 72 E HN 0.332 nan 8.360 nan 0.000 0.449 73 Y N 0.883 121.264 120.300 0.136 0.000 2.335 73 Y HA 0.086 4.636 4.550 0.000 0.000 0.323 73 Y C 0.713 176.706 175.900 0.154 0.000 1.224 73 Y CA -0.702 57.503 58.100 0.176 0.000 1.241 73 Y CB 1.348 40.008 38.460 0.333 0.000 1.235 73 Y HN -0.042 nan 8.280 nan 0.000 0.492 74 S N 0.869 116.745 115.700 0.292 0.000 2.585 74 S HA 0.522 4.992 4.470 0.001 0.000 0.273 74 S C 0.362 175.161 174.600 0.331 0.000 1.339 74 S CA -0.463 57.876 58.200 0.231 0.000 1.028 74 S CB 0.884 64.171 63.200 0.146 0.000 0.906 74 S HN 0.894 nan 8.310 nan 0.000 0.528 75 G N 0.353 109.302 108.800 0.249 0.000 2.535 75 G HA2 0.360 4.321 3.960 0.001 0.000 0.303 75 G HA3 0.360 4.321 3.960 0.001 0.000 0.303 75 G C 0.430 175.481 174.900 0.253 0.000 1.237 75 G CA -0.291 44.945 45.100 0.227 0.000 0.986 75 G HN 0.835 nan 8.290 nan 0.000 0.494 76 D N -1.608 118.865 120.400 0.123 0.000 2.371 76 D HA -0.098 4.543 4.640 0.001 0.000 0.221 76 D C 1.210 177.546 176.300 0.058 0.000 0.986 76 D CA 0.717 54.727 54.000 0.017 0.000 0.899 76 D CB 0.186 40.918 40.800 -0.113 0.000 0.902 76 D HN 0.506 nan 8.370 nan 0.000 0.530 77 Q N 0.043 119.890 119.800 0.079 0.000 2.155 77 Q HA 0.161 4.502 4.340 0.001 0.000 0.220 77 Q C -0.579 175.473 176.000 0.085 0.000 0.819 77 Q CA -0.364 55.480 55.803 0.070 0.000 1.032 77 Q CB 0.901 29.664 28.738 0.042 0.000 1.151 77 Q HN 0.152 nan 8.270 nan 0.000 0.487 78 D N -0.061 120.412 120.400 0.122 0.000 2.506 78 D HA 0.366 5.007 4.640 0.001 0.000 0.254 78 D C 0.070 176.441 176.300 0.119 0.000 1.089 78 D CA -0.610 53.455 54.000 0.108 0.000 1.050 78 D CB 1.226 42.095 40.800 0.116 0.000 1.221 78 D HN -0.011 nan 8.370 nan 0.000 0.589 79 L N 0.185 121.448 121.223 0.067 0.000 2.472 79 L HA 0.535 4.875 4.340 0.001 0.000 0.260 79 L C 0.447 177.320 176.870 0.005 0.000 1.209 79 L CA -0.117 54.744 54.840 0.034 0.000 0.817 79 L CB 0.485 42.533 42.059 -0.018 0.000 1.106 79 L HN 0.434 nan 8.230 nan 0.000 0.479 80 A N -0.761 122.026 122.820 -0.055 0.000 2.588 80 A HA 0.418 4.738 4.320 0.001 0.000 0.290 80 A C 0.225 177.631 177.584 -0.297 0.000 1.136 80 A CA -0.612 51.310 52.037 -0.192 0.000 0.681 80 A CB 0.871 19.826 19.000 -0.075 0.000 1.282 80 A HN 0.794 nan 8.150 nan 0.000 0.421 81 H N -0.684 118.273 119.070 -0.188 0.000 2.395 81 H HA 0.148 4.704 4.556 0.001 0.000 0.299 81 H C -0.536 174.434 175.328 -0.597 0.000 1.070 81 H CA 1.578 57.414 56.048 -0.353 0.000 1.356 81 H CB 0.065 29.639 29.762 -0.312 0.000 1.401 81 H HN 0.461 nan 8.280 nan 0.000 0.524 82 F N 0.178 120.173 119.950 0.075 0.000 2.581 82 F HA 0.286 4.813 4.527 0.000 0.000 0.311 82 F C -0.539 175.366 175.800 0.175 0.000 1.113 82 F CA -0.982 57.108 58.000 0.149 0.000 0.935 82 F CB 2.628 41.783 39.000 0.259 0.000 1.232 82 F HN -0.193 nan 8.300 nan 0.000 0.445 83 D N 2.741 123.414 120.400 0.454 0.000 2.411 83 D HA 0.174 4.814 4.640 0.001 0.000 0.239 83 D C -1.263 175.248 176.300 0.353 0.000 1.307 83 D CA -0.174 54.100 54.000 0.458 0.000 0.930 83 D CB 0.770 41.865 40.800 0.492 0.000 1.395 83 D HN 0.412 nan 8.370 nan 0.000 0.536 84 E N 0.984 121.384 120.200 0.333 0.000 2.238 84 E HA 0.446 4.797 4.350 0.001 0.000 0.267 84 E C 0.332 177.114 176.600 0.303 0.000 0.887 84 E CA -0.646 55.950 56.400 0.326 0.000 0.769 84 E CB 2.007 31.919 29.700 0.355 0.000 1.187 84 E HN 0.443 nan 8.360 nan 0.000 0.416 85 T N -2.469 112.251 114.554 0.277 0.000 2.922 85 T HA 0.217 4.567 4.350 0.001 0.000 0.281 85 T C 1.118 175.986 174.700 0.280 0.000 1.005 85 T CA -0.541 61.724 62.100 0.275 0.000 0.982 85 T CB 1.173 70.183 68.868 0.237 0.000 1.158 85 T HN 0.534 nan 8.240 nan 0.000 0.566 86 H N 0.287 119.464 119.070 0.179 0.000 2.387 86 H HA -0.111 4.445 4.556 0.001 0.000 0.299 86 H C 1.664 177.175 175.328 0.306 0.000 1.099 86 H CA 2.316 58.492 56.048 0.213 0.000 1.315 86 H CB 0.213 30.036 29.762 0.101 0.000 1.380 86 H HN 0.744 nan 8.280 nan 0.000 0.513 87 E N -0.533 119.827 120.200 0.266 0.000 2.017 87 E HA -0.134 4.216 4.350 0.001 0.000 0.193 87 E C 2.485 179.191 176.600 0.177 0.000 0.997 87 E CA 2.093 58.614 56.400 0.201 0.000 0.804 87 E CB -0.483 29.316 29.700 0.166 0.000 0.757 87 E HN 0.587 nan 8.360 nan 0.000 0.448 88 T N -1.247 113.410 114.554 0.171 0.000 2.951 88 T HA -0.062 4.289 4.350 0.001 0.000 0.268 88 T C 1.774 176.554 174.700 0.133 0.000 1.073 88 T CA 0.801 62.989 62.100 0.146 0.000 1.134 88 T CB -0.054 68.915 68.868 0.167 0.000 0.884 88 T HN -0.085 nan 8.240 nan 0.000 0.479 89 M N 0.179 119.874 119.600 0.158 0.000 2.175 89 M HA 0.080 4.560 4.480 0.001 0.000 0.264 89 M C 2.136 178.401 176.300 -0.058 0.000 1.063 89 M CA 1.197 56.575 55.300 0.129 0.000 1.119 89 M CB -1.172 31.555 32.600 0.212 0.000 1.377 89 M HN 0.393 nan 8.290 nan 0.000 0.415 90 Y N 1.014 121.136 120.300 -0.297 0.000 2.242 90 Y HA -0.063 4.487 4.550 0.000 0.000 0.291 90 Y C 2.268 177.966 175.900 -0.338 0.000 1.137 90 Y CA 1.615 59.319 58.100 -0.660 0.000 1.181 90 Y CB -0.760 37.383 38.460 -0.529 0.000 0.989 90 Y HN 0.241 nan 8.280 nan 0.000 0.527 91 G N 0.085 108.773 108.800 -0.188 0.000 2.440 91 G HA2 -0.276 3.684 3.960 0.001 0.000 0.218 91 G HA3 -0.276 3.684 3.960 0.001 0.000 0.218 91 G C 1.768 176.550 174.900 -0.197 0.000 1.154 91 G CA 0.957 45.948 45.100 -0.181 0.000 0.767 91 G HN 0.383 nan 8.290 nan 0.000 0.552 92 R N -0.326 120.113 120.500 -0.101 0.000 2.092 92 R HA 0.070 4.410 4.340 0.001 0.000 0.231 92 R C 2.426 178.691 176.300 -0.058 0.000 1.119 92 R CA 0.746 56.846 56.100 -0.000 0.000 0.970 92 R CB -0.240 30.196 30.300 0.228 0.000 0.864 92 R HN 0.271 nan 8.270 nan 0.000 0.440 93 I N 0.609 121.027 120.570 -0.253 0.000 2.315 93 I HA -0.190 3.981 4.170 0.001 0.000 0.248 93 I C 2.330 178.205 176.117 -0.402 0.000 1.117 93 I CA 1.295 62.379 61.300 -0.361 0.000 1.404 93 I CB -0.696 36.968 38.000 -0.560 0.000 1.071 93 I HN 0.118 nan 8.210 nan 0.000 0.419 94 R N 1.138 121.308 120.500 -0.549 0.000 2.075 94 R HA -0.187 4.153 4.340 0.001 0.000 0.232 94 R C 2.348 178.480 176.300 -0.280 0.000 1.126 94 R CA 1.518 57.349 56.100 -0.449 0.000 0.963 94 R CB -0.089 29.902 30.300 -0.516 0.000 0.858 94 R HN 0.264 nan 8.270 nan 0.000 0.435 95 K N -0.232 120.021 120.400 -0.246 0.000 2.001 95 K HA -0.104 4.217 4.320 0.001 0.000 0.208 95 K C 1.845 178.316 176.600 -0.215 0.000 1.048 95 K CA 1.592 57.755 56.287 -0.206 0.000 0.932 95 K CB -0.387 32.014 32.500 -0.165 0.000 0.715 95 K HN 0.105 nan 8.250 nan 0.000 0.437 96 V N 1.634 121.410 119.914 -0.230 0.000 2.594 96 V HA -0.175 3.946 4.120 0.001 0.000 0.253 96 V C 1.832 177.799 176.094 -0.211 0.000 1.069 96 V CA 2.444 64.574 62.300 -0.285 0.000 1.082 96 V CB -0.436 31.100 31.823 -0.478 0.000 0.680 96 V HN 0.799 nan 8.190 nan 0.000 0.469 97 T N -3.241 111.216 114.554 -0.161 0.000 3.086 97 T HA 0.154 4.504 4.350 0.001 0.000 0.250 97 T C 0.939 175.588 174.700 -0.084 0.000 1.074 97 T CA 0.617 62.687 62.100 -0.051 0.000 0.988 97 T CB 0.021 68.888 68.868 -0.002 0.000 0.988 97 T HN 0.364 nan 8.240 nan 0.000 0.530 98 S N 1.122 116.734 115.700 -0.147 0.000 2.528 98 S HA 0.124 4.594 4.470 0.001 0.000 0.277 98 S C 0.994 175.478 174.600 -0.194 0.000 1.297 98 S CA -0.570 57.527 58.200 -0.172 0.000 1.052 98 S CB 0.350 63.417 63.200 -0.221 0.000 0.917 98 S HN 0.228 nan 8.310 nan 0.000 0.492 99 D N 2.647 122.952 120.400 -0.158 0.000 2.221 99 D HA -0.115 4.526 4.640 0.001 0.000 0.204 99 D C 1.544 177.659 176.300 -0.308 0.000 0.982 99 D CA 1.527 55.440 54.000 -0.146 0.000 0.857 99 D CB 0.009 40.765 40.800 -0.074 0.000 0.934 99 D HN 0.557 nan 8.370 nan 0.000 0.475 100 V N -2.193 117.426 119.914 -0.493 0.000 3.342 100 V HA 0.424 4.544 4.120 0.001 0.000 0.322 100 V C 0.982 176.195 176.094 -1.468 0.000 1.370 100 V CA -0.158 61.489 62.300 -1.088 0.000 1.170 100 V CB 0.267 31.720 31.823 -0.617 0.000 1.101 100 V HN -0.036 nan 8.190 nan 0.000 0.442 101 G N -0.009 108.285 108.800 -0.842 0.000 2.663 101 G HA2 0.333 4.293 3.960 0.001 0.000 0.320 101 G HA3 0.333 4.293 3.960 0.001 0.000 0.320 101 G C 0.223 174.888 174.900 -0.392 0.000 0.937 101 G CA -0.550 44.194 45.100 -0.594 0.000 1.332 101 G HN 0.609 nan 8.290 nan 0.000 0.461 102 W N 2.190 123.474 121.300 -0.028 0.000 2.374 102 W HA -0.041 4.619 4.660 0.000 0.000 0.288 102 W C 2.391 178.894 176.519 -0.025 0.000 1.218 102 W CA 0.552 57.883 57.345 -0.022 0.000 1.245 102 W CB 0.081 29.529 29.460 -0.019 0.000 1.126 102 W HN 0.558 nan 8.180 nan 0.000 0.545 103 A N 0.207 123.106 122.820 0.130 0.000 2.019 103 A HA -0.124 4.196 4.320 0.001 0.000 0.219 103 A C 1.550 179.148 177.584 0.023 0.000 1.164 103 A CA 1.341 53.414 52.037 0.061 0.000 0.644 103 A CB -0.228 18.778 19.000 0.011 0.000 0.805 103 A HN 0.142 nan 8.150 nan 0.000 0.449 104 E N -0.480 119.717 120.200 -0.004 0.000 2.995 104 E HA 0.161 4.511 4.350 0.001 0.000 0.203 104 E C -1.108 175.503 176.600 0.017 0.000 0.980 104 E CA -0.125 56.270 56.400 -0.008 0.000 1.172 104 E CB 0.074 29.740 29.700 -0.057 0.000 1.088 104 E HN 0.432 nan 8.360 nan 0.000 0.463 105 N N 1.412 120.145 118.700 0.055 0.000 2.594 105 N HA 0.239 4.979 4.740 0.001 0.000 0.280 105 N C -2.939 172.658 175.510 0.144 0.000 1.156 105 N CA -1.455 51.644 53.050 0.082 0.000 0.831 105 N CB 1.399 39.913 38.487 0.045 0.000 1.379 105 N HN -0.226 nan 8.380 nan 0.000 0.536 106 P HA 0.232 nan 4.420 nan 0.000 0.268 106 P C -2.559 174.773 177.300 0.054 0.000 1.205 106 P CA -0.671 62.469 63.100 0.066 0.000 0.771 106 P CB 0.143 31.874 31.700 0.052 0.000 0.858 107 P HA 0.073 nan 4.420 nan 0.000 0.274 107 P C -0.438 176.883 177.300 0.035 0.000 1.237 107 P CA -0.101 63.028 63.100 0.049 0.000 0.793 107 P CB 0.633 32.374 31.700 0.068 0.000 0.977 108 S N 1.304 117.022 115.700 0.030 0.000 2.608 108 S HA 0.255 4.725 4.470 0.001 0.000 0.261 108 S C 0.454 175.062 174.600 0.013 0.000 1.314 108 S CA -0.488 57.722 58.200 0.016 0.000 0.992 108 S CB 0.133 63.334 63.200 0.003 0.000 0.935 108 S HN 0.330 nan 8.310 nan 0.000 0.564 109 R N 1.481 121.988 120.500 0.012 0.000 2.275 109 R HA 0.367 4.707 4.340 0.001 0.000 0.326 109 R C -0.341 175.982 176.300 0.039 0.000 0.973 109 R CA -0.331 55.777 56.100 0.013 0.000 0.854 109 R CB 1.118 31.434 30.300 0.026 0.000 1.156 109 R HN 0.747 nan 8.270 nan 0.000 0.487 110 T N -0.322 114.244 114.554 0.018 0.000 2.925 110 T HA 0.620 4.970 4.350 0.001 0.000 0.285 110 T C -0.264 174.474 174.700 0.063 0.000 1.021 110 T CA -1.039 61.080 62.100 0.033 0.000 1.042 110 T CB 2.087 70.961 68.868 0.010 0.000 1.037 110 T HN 0.336 nan 8.240 nan 0.000 0.481 111 R N 0.733 121.276 120.500 0.072 0.000 2.502 111 R HA 0.394 4.734 4.340 0.001 0.000 0.298 111 R C -1.828 174.494 176.300 0.036 0.000 1.018 111 R CA -0.553 55.598 56.100 0.084 0.000 0.899 111 R CB 0.330 30.662 30.300 0.055 0.000 1.181 111 R HN 0.867 nan 8.270 nan 0.000 0.444 112 H N 4.160 123.233 119.070 0.004 0.000 2.818 112 H HA 0.293 4.849 4.556 0.000 0.000 0.269 112 H C -0.631 174.729 175.328 0.052 0.000 1.277 112 H CA -0.492 55.567 56.048 0.019 0.000 1.290 112 H CB 0.639 30.376 29.762 -0.042 0.000 1.479 112 H HN 0.294 nan 8.280 nan 0.000 0.507 113 L N 4.615 125.925 121.223 0.145 0.000 2.342 113 L HA 0.208 4.548 4.340 0.001 0.000 0.285 113 L C -0.674 176.289 176.870 0.155 0.000 1.095 113 L CA -0.141 54.763 54.840 0.107 0.000 0.843 113 L CB 0.114 42.208 42.059 0.058 0.000 1.201 113 L HN 0.324 nan 8.230 nan 0.000 0.445 114 V N 4.766 124.779 119.914 0.166 0.000 2.472 114 V HA 0.733 4.853 4.120 0.001 0.000 0.290 114 V C 0.175 176.391 176.094 0.203 0.000 1.037 114 V CA -0.119 62.301 62.300 0.199 0.000 0.908 114 V CB 1.415 33.378 31.823 0.233 0.000 0.985 114 V HN 0.877 nan 8.190 nan 0.000 0.454 115 S N 2.987 118.773 115.700 0.143 0.000 2.757 115 S HA 0.465 4.936 4.470 0.001 0.000 0.285 115 S C -0.500 174.139 174.600 0.066 0.000 1.196 115 S CA -0.405 57.867 58.200 0.120 0.000 0.856 115 S CB 1.127 64.372 63.200 0.076 0.000 1.212 115 S HN 0.876 nan 8.310 nan 0.000 0.516 116 N N -0.146 118.580 118.700 0.043 0.000 2.740 116 N HA -0.129 4.612 4.740 0.001 0.000 0.248 116 N C -0.734 174.771 175.510 -0.007 0.000 1.062 116 N CA 0.922 53.976 53.050 0.007 0.000 0.704 116 N CB -1.676 36.807 38.487 -0.007 0.000 0.968 116 N HN 0.391 nan 8.380 nan 0.000 0.547 117 V N 1.019 120.943 119.914 0.016 0.000 2.439 117 V HA 0.266 4.387 4.120 0.001 0.000 0.271 117 V C 0.918 177.005 176.094 -0.011 0.000 1.040 117 V CA 0.011 62.320 62.300 0.015 0.000 1.002 117 V CB 0.523 32.386 31.823 0.068 0.000 1.000 117 V HN 0.181 nan 8.190 nan 0.000 0.477 118 I N 5.582 126.126 120.570 -0.044 0.000 2.436 118 I HA 0.466 4.636 4.170 0.001 0.000 0.289 118 I C -0.564 175.578 176.117 0.043 0.000 1.010 118 I CA -0.702 60.599 61.300 0.002 0.000 1.098 118 I CB 2.073 40.098 38.000 0.042 0.000 1.266 118 I HN 0.255 nan 8.210 nan 0.000 0.434 119 V N 6.197 126.173 119.914 0.104 0.000 2.417 119 V HA 0.421 4.541 4.120 0.001 0.000 0.291 119 V C -0.146 176.088 176.094 0.233 0.000 1.024 119 V CA -0.709 61.660 62.300 0.116 0.000 0.861 119 V CB 1.738 33.535 31.823 -0.044 0.000 0.985 119 V HN 0.636 nan 8.190 nan 0.000 0.436 120 K N 3.473 124.072 120.400 0.331 0.000 2.292 120 K HA 0.516 4.836 4.320 0.001 0.000 0.257 120 K C -0.357 176.438 176.600 0.325 0.000 0.940 120 K CA -0.580 55.894 56.287 0.312 0.000 0.811 120 K CB 1.722 34.409 32.500 0.312 0.000 1.120 120 K HN 0.761 nan 8.250 nan 0.000 0.428 121 E N 1.630 122.007 120.200 0.295 0.000 2.354 121 E HA 0.064 4.414 4.350 0.001 0.000 0.269 121 E C 0.031 176.718 176.600 0.145 0.000 1.036 121 E CA -0.194 56.391 56.400 0.309 0.000 0.876 121 E CB 1.229 31.091 29.700 0.270 0.000 1.009 121 E HN 0.692 nan 8.360 nan 0.000 0.416 122 T N -1.447 113.140 114.554 0.056 0.000 2.889 122 T HA 0.496 4.847 4.350 0.001 0.000 0.278 122 T C 1.027 175.715 174.700 -0.020 0.000 0.995 122 T CA -0.276 61.830 62.100 0.010 0.000 0.966 122 T CB 1.286 70.146 68.868 -0.014 0.000 1.237 122 T HN 0.383 nan 8.240 nan 0.000 0.591 123 A N 0.198 123.003 122.820 -0.025 0.000 2.066 123 A HA 0.208 4.529 4.320 0.001 0.000 0.218 123 A C 1.327 178.881 177.584 -0.050 0.000 1.157 123 A CA 0.623 52.642 52.037 -0.030 0.000 0.670 123 A CB -1.102 17.883 19.000 -0.025 0.000 0.804 123 A HN 0.829 nan 8.150 nan 0.000 0.453 124 T N 2.725 117.234 114.554 -0.075 0.000 2.749 124 T HA 0.424 4.774 4.350 0.001 0.000 0.295 124 T C -2.702 171.906 174.700 -0.153 0.000 0.936 124 T CA -1.006 61.034 62.100 -0.101 0.000 1.060 124 T CB 1.029 69.835 68.868 -0.103 0.000 0.904 124 T HN 0.064 nan 8.240 nan 0.000 0.500 125 P HA 0.133 nan 4.420 nan 0.000 0.264 125 P C 0.275 177.438 177.300 -0.228 0.000 1.193 125 P CA 0.390 63.403 63.100 -0.144 0.000 0.763 125 P CB 0.245 31.895 31.700 -0.084 0.000 0.810 126 D N -0.348 119.837 120.400 -0.359 0.000 3.028 126 D HA -0.113 4.527 4.640 0.001 0.000 0.207 126 D C -0.485 175.376 176.300 -0.731 0.000 1.100 126 D CA 1.360 55.081 54.000 -0.466 0.000 0.995 126 D CB -1.730 38.962 40.800 -0.181 0.000 1.108 126 D HN 0.343 nan 8.370 nan 0.000 0.421 127 T N 0.720 114.809 114.554 -0.775 0.000 2.770 127 T HA 0.627 4.977 4.350 0.001 0.000 0.283 127 T C 0.004 174.311 174.700 -0.656 0.000 0.988 127 T CA -0.387 61.384 62.100 -0.549 0.000 0.957 127 T CB 0.854 69.579 68.868 -0.238 0.000 0.930 127 T HN -0.075 nan 8.240 nan 0.000 0.443 128 F N 1.072 121.056 119.950 0.057 0.000 2.561 128 F HA 0.531 5.058 4.527 0.000 0.000 0.321 128 F C 0.568 176.413 175.800 0.075 0.000 1.065 128 F CA -1.244 56.792 58.000 0.061 0.000 0.934 128 F CB 1.673 40.695 39.000 0.036 0.000 1.215 128 F HN 0.404 nan 8.300 nan 0.000 0.471 129 E N 1.792 122.183 120.200 0.318 0.000 2.133 129 E HA 0.595 4.946 4.350 0.001 0.000 0.274 129 E C -1.726 175.074 176.600 0.332 0.000 0.930 129 E CA -0.514 56.069 56.400 0.306 0.000 0.770 129 E CB 1.464 31.359 29.700 0.324 0.000 1.104 129 E HN 0.469 nan 8.360 nan 0.000 0.403 130 V N 4.303 124.348 119.914 0.218 0.000 2.555 130 V HA 0.349 4.469 4.120 0.001 0.000 0.302 130 V C -0.385 175.651 176.094 -0.096 0.000 1.038 130 V CA -1.013 61.344 62.300 0.095 0.000 0.887 130 V CB 1.815 33.729 31.823 0.152 0.000 0.991 130 V HN 0.659 nan 8.190 nan 0.000 0.434 131 N N 2.432 120.886 118.700 -0.410 0.000 2.372 131 N HA 0.698 5.438 4.740 0.001 0.000 0.285 131 N C -0.680 174.685 175.510 -0.241 0.000 1.008 131 N CA -0.154 52.568 53.050 -0.546 0.000 0.880 131 N CB 1.896 39.561 38.487 -1.370 0.000 1.239 131 N HN 0.910 nan 8.380 nan 0.000 0.484 132 S N 1.705 117.318 115.700 -0.146 0.000 2.618 132 S HA 0.912 5.382 4.470 0.001 0.000 0.277 132 S C -1.149 173.437 174.600 -0.023 0.000 1.138 132 S CA -0.927 57.216 58.200 -0.094 0.000 0.844 132 S CB 1.328 64.403 63.200 -0.208 0.000 1.127 132 S HN 0.655 nan 8.310 nan 0.000 0.474 133 A N 1.014 123.838 122.820 0.007 0.000 2.356 133 A HA 0.931 5.252 4.320 0.001 0.000 0.323 133 A C -0.800 176.851 177.584 0.112 0.000 1.119 133 A CA -0.914 51.130 52.037 0.011 0.000 0.790 133 A CB 0.626 19.605 19.000 -0.035 0.000 1.273 133 A HN 1.630 nan 8.150 nan 0.000 0.452 134 F N -0.530 119.427 119.950 0.012 0.000 2.613 134 F HA 0.834 5.361 4.527 0.001 0.000 0.310 134 F C -1.320 174.513 175.800 0.055 0.000 1.085 134 F CA -1.286 56.736 58.000 0.036 0.000 0.945 134 F CB 1.288 40.322 39.000 0.056 0.000 1.298 134 F HN 0.358 nan 8.300 nan 0.000 0.455 135 I N 3.608 124.313 120.570 0.224 0.000 2.418 135 I HA 0.375 4.545 4.170 0.001 0.000 0.287 135 I C -1.337 174.946 176.117 0.277 0.000 1.008 135 I CA -0.762 60.650 61.300 0.185 0.000 1.104 135 I CB 2.049 40.101 38.000 0.087 0.000 1.264 135 I HN 0.682 nan 8.210 nan 0.000 0.438 136 L N 7.706 129.134 121.223 0.342 0.000 2.277 136 L HA 0.388 4.728 4.340 0.001 0.000 0.284 136 L C -1.163 175.816 176.870 0.182 0.000 1.028 136 L CA -0.619 54.283 54.840 0.103 0.000 0.835 136 L CB 0.722 42.724 42.059 -0.094 0.000 1.215 136 L HN 0.508 nan 8.230 nan 0.000 0.425 137 Y N 5.749 126.043 120.300 -0.009 0.000 2.350 137 Y HA 0.395 4.945 4.550 0.000 0.000 0.340 137 Y C -0.328 175.567 175.900 -0.009 0.000 1.006 137 Y CA -0.307 57.794 58.100 0.001 0.000 1.166 137 Y CB 0.483 38.932 38.460 -0.019 0.000 1.168 137 Y HN 0.479 nan 8.280 nan 0.000 0.502 138 R N 6.786 127.102 120.500 -0.305 0.000 2.439 138 R HA 0.253 4.594 4.340 0.001 0.000 0.310 138 R C -1.629 174.482 176.300 -0.315 0.000 0.955 138 R CA -0.419 55.578 56.100 -0.171 0.000 0.853 138 R CB 1.051 31.352 30.300 0.002 0.000 1.171 138 R HN 0.915 nan 8.270 nan 0.000 0.449 139 N N 3.776 122.400 118.700 -0.128 0.000 2.392 139 N HA 0.292 5.032 4.740 0.001 0.000 0.283 139 N C -1.237 174.259 175.510 -0.023 0.000 1.003 139 N CA -0.366 52.642 53.050 -0.070 0.000 0.892 139 N CB 1.725 40.269 38.487 0.095 0.000 1.193 139 N HN 0.550 nan 8.380 nan 0.000 0.487 140 R N 4.615 125.097 120.500 -0.030 0.000 2.628 140 R HA 0.426 4.767 4.340 0.001 0.000 0.288 140 R C 0.627 176.925 176.300 -0.004 0.000 0.980 140 R CA -0.326 55.768 56.100 -0.010 0.000 0.891 140 R CB 1.064 31.357 30.300 -0.012 0.000 1.188 140 R HN 0.713 nan 8.270 nan 0.000 0.450 141 L N 0.830 122.057 121.223 0.006 0.000 5.712 141 L HA -0.483 3.857 4.340 0.001 0.000 0.053 141 L C 1.261 178.135 176.870 0.005 0.000 2.787 141 L CA 1.907 56.752 54.840 0.008 0.000 1.527 141 L CB -0.985 41.077 42.059 0.006 0.000 2.908 141 L HN 0.810 nan 8.230 nan 0.000 0.994 142 E N -0.010 120.190 120.200 0.001 0.000 2.038 142 E HA -0.006 4.344 4.350 0.001 0.000 0.190 142 E C 0.907 177.507 176.600 0.000 0.000 0.967 142 E CA 1.264 57.664 56.400 0.001 0.000 0.816 142 E CB 0.162 29.860 29.700 -0.002 0.000 0.784 142 E HN 0.520 nan 8.360 nan 0.000 0.456 143 R N 0.737 121.233 120.500 -0.007 0.000 2.559 143 R HA 0.210 4.550 4.340 0.001 0.000 0.448 143 R C -0.284 176.001 176.300 -0.025 0.000 0.953 143 R CA -0.116 55.979 56.100 -0.009 0.000 1.086 143 R CB 0.049 30.345 30.300 -0.007 0.000 1.491 143 R HN -0.004 nan 8.270 nan 0.000 0.597 144 Q N 1.881 121.661 119.800 -0.033 0.000 2.322 144 Q HA 0.342 4.683 4.340 0.001 0.000 0.256 144 Q C -1.195 174.746 176.000 -0.098 0.000 0.960 144 Q CA -0.324 55.446 55.803 -0.056 0.000 0.934 144 Q CB 1.462 30.174 28.738 -0.042 0.000 1.200 144 Q HN 0.081 nan 8.270 nan 0.000 0.435 145 V N 5.090 124.920 119.914 -0.140 0.000 2.444 145 V HA 0.343 4.464 4.120 0.001 0.000 0.294 145 V C -0.848 175.071 176.094 -0.293 0.000 1.022 145 V CA -0.746 61.394 62.300 -0.266 0.000 0.850 145 V CB 1.882 33.554 31.823 -0.251 0.000 0.992 145 V HN 0.809 nan 8.190 nan 0.000 0.426 146 D N 5.477 125.661 120.400 -0.360 0.000 2.408 146 D HA 0.530 5.170 4.640 0.001 0.000 0.243 146 D C -0.560 175.412 176.300 -0.547 0.000 1.075 146 D CA -0.136 53.605 54.000 -0.432 0.000 0.832 146 D CB 2.793 43.387 40.800 -0.344 0.000 1.162 146 D HN 0.323 nan 8.370 nan 0.000 0.515 147 I N 2.422 122.663 120.570 -0.547 0.000 2.339 147 I HA 0.323 4.493 4.170 0.001 0.000 0.290 147 I C -0.406 175.447 176.117 -0.441 0.000 0.994 147 I CA -0.620 60.472 61.300 -0.346 0.000 1.191 147 I CB 0.668 38.578 38.000 -0.151 0.000 1.343 147 I HN 0.094 nan 8.210 nan 0.000 0.458 148 F N 4.491 124.465 119.950 0.039 0.000 2.507 148 F HA 0.833 5.360 4.527 0.000 0.000 0.327 148 F C 0.348 176.196 175.800 0.080 0.000 1.068 148 F CA -0.662 57.413 58.000 0.126 0.000 0.965 148 F CB 1.859 41.057 39.000 0.331 0.000 1.192 148 F HN 0.416 nan 8.300 nan 0.000 0.476 149 A N 0.955 123.859 122.820 0.140 0.000 2.520 149 A HA 0.917 5.237 4.320 0.001 0.000 0.298 149 A C -0.543 176.753 177.584 -0.481 0.000 1.051 149 A CA -0.024 51.870 52.037 -0.239 0.000 0.690 149 A CB 1.592 20.501 19.000 -0.151 0.000 1.281 149 A HN 1.238 nan 8.150 nan 0.000 0.402 150 G N 0.305 108.452 108.800 -1.089 0.000 2.348 150 G HA2 0.574 4.534 3.960 0.001 0.000 0.296 150 G HA3 0.574 4.534 3.960 0.001 0.000 0.296 150 G C -1.432 173.063 174.900 -0.675 0.000 1.258 150 G CA 0.063 44.723 45.100 -0.734 0.000 0.868 150 G HN 1.298 nan 8.290 nan 0.000 0.488 151 E N -0.648 119.468 120.200 -0.140 0.000 2.312 151 E HA 0.790 5.140 4.350 0.001 0.000 0.267 151 E C -0.997 175.728 176.600 0.209 0.000 0.894 151 E CA -1.057 55.377 56.400 0.057 0.000 0.773 151 E CB 2.490 32.185 29.700 -0.008 0.000 1.241 151 E HN 0.353 nan 8.360 nan 0.000 0.432 152 R N 0.916 121.518 120.500 0.170 0.000 2.474 152 R HA 0.443 4.783 4.340 0.001 0.000 0.295 152 R C -0.424 175.889 176.300 0.021 0.000 0.980 152 R CA -0.559 55.586 56.100 0.076 0.000 0.934 152 R CB 1.474 31.791 30.300 0.028 0.000 1.101 152 R HN 0.424 nan 8.270 nan 0.000 0.469 153 R N 2.198 122.721 120.500 0.038 0.000 2.363 153 R HA 0.269 4.610 4.340 0.001 0.000 0.297 153 R C -1.046 175.338 176.300 0.140 0.000 1.208 153 R CA -0.700 55.454 56.100 0.090 0.000 1.121 153 R CB 0.995 31.378 30.300 0.139 0.000 1.124 153 R HN 0.527 nan 8.270 nan 0.000 0.561 154 D N 1.184 121.680 120.400 0.161 0.000 2.277 154 D HA 0.340 4.980 4.640 0.001 0.000 0.250 154 D C -0.305 176.110 176.300 0.191 0.000 1.032 154 D CA -0.533 53.586 54.000 0.197 0.000 0.947 154 D CB 2.236 43.204 40.800 0.281 0.000 1.159 154 D HN 0.009 nan 8.370 nan 0.000 0.460 155 V N 1.960 121.973 119.914 0.165 0.000 2.409 155 V HA 0.402 4.522 4.120 0.001 0.000 0.291 155 V C -0.218 175.936 176.094 0.100 0.000 1.020 155 V CA -0.708 61.673 62.300 0.135 0.000 0.848 155 V CB 1.161 33.051 31.823 0.112 0.000 0.990 155 V HN 0.295 nan 8.190 nan 0.000 0.430 156 L N 5.534 126.811 121.223 0.090 0.000 2.346 156 L HA 0.683 5.023 4.340 0.001 0.000 0.276 156 L C -0.019 176.924 176.870 0.121 0.000 1.006 156 L CA -0.690 54.176 54.840 0.044 0.000 0.817 156 L CB 2.112 44.086 42.059 -0.141 0.000 1.272 156 L HN 0.552 nan 8.230 nan 0.000 0.421 157 R N 2.210 122.762 120.500 0.087 0.000 2.589 157 R HA 0.518 4.858 4.340 0.001 0.000 0.293 157 R C -0.590 175.741 176.300 0.052 0.000 0.963 157 R CA -1.012 55.109 56.100 0.035 0.000 0.905 157 R CB 1.899 32.171 30.300 -0.048 0.000 1.144 157 R HN 0.493 nan 8.270 nan 0.000 0.459 158 R N 1.011 121.471 120.500 -0.068 0.000 2.537 158 R HA 0.293 4.633 4.340 0.001 0.000 0.280 158 R C -0.547 175.594 176.300 -0.266 0.000 1.058 158 R CA 0.191 56.077 56.100 -0.357 0.000 1.057 158 R CB 0.998 31.127 30.300 -0.286 0.000 0.973 158 R HN 0.640 nan 8.270 nan 0.000 0.438 159 A N 2.035 124.665 122.820 -0.316 0.000 2.475 159 A HA 0.159 4.479 4.320 0.001 0.000 0.301 159 A C -1.035 176.446 177.584 -0.171 0.000 1.059 159 A CA -0.784 51.139 52.037 -0.191 0.000 0.710 159 A CB 1.681 20.598 19.000 -0.139 0.000 1.288 159 A HN 0.633 nan 8.150 nan 0.000 0.408 160 D N 1.694 122.022 120.400 -0.120 0.000 2.600 160 D HA 0.291 4.931 4.640 0.001 0.000 0.226 160 D C 0.058 176.317 176.300 -0.068 0.000 1.119 160 D CA 0.382 54.327 54.000 -0.091 0.000 1.051 160 D CB -0.399 40.358 40.800 -0.073 0.000 1.106 160 D HN 0.599 nan 8.370 nan 0.000 0.491 161 N N 0.273 118.935 118.700 -0.063 0.000 3.278 161 N HA 0.223 4.963 4.740 0.001 0.000 0.307 161 N C 0.532 176.039 175.510 -0.006 0.000 1.551 161 N CA -0.718 52.315 53.050 -0.029 0.000 0.794 161 N CB 0.236 38.711 38.487 -0.021 0.000 1.770 161 N HN -0.225 nan 8.380 nan 0.000 0.612 162 N N -0.796 117.916 118.700 0.020 0.000 2.223 162 N HA -0.002 4.738 4.740 0.001 0.000 0.185 162 N C 0.781 176.331 175.510 0.066 0.000 1.016 162 N CA 1.020 54.091 53.050 0.034 0.000 0.863 162 N CB -0.266 38.243 38.487 0.036 0.000 0.983 162 N HN 0.464 nan 8.380 nan 0.000 0.429 163 L N -1.137 120.156 121.223 0.118 0.000 2.616 163 L HA 0.310 4.651 4.340 0.001 0.000 0.229 163 L C 1.524 178.552 176.870 0.263 0.000 1.110 163 L CA 0.406 55.383 54.840 0.228 0.000 0.884 163 L CB 0.068 42.343 42.059 0.361 0.000 1.115 163 L HN 0.212 nan 8.230 nan 0.000 0.481 164 G N -1.114 107.727 108.800 0.069 0.000 2.225 164 G HA2 -0.302 3.658 3.960 0.001 0.000 0.254 164 G HA3 -0.302 3.658 3.960 0.001 0.000 0.254 164 G C 0.260 174.842 174.900 -0.529 0.000 0.988 164 G CA 0.103 45.104 45.100 -0.164 0.000 0.625 164 G HN 0.192 nan 8.290 nan 0.000 0.527 165 F N 0.523 120.360 119.950 -0.188 0.000 2.626 165 F HA 0.699 5.226 4.527 0.000 0.000 0.311 165 F C 0.368 175.971 175.800 -0.329 0.000 1.088 165 F CA -0.193 57.544 58.000 -0.437 0.000 0.949 165 F CB 2.234 40.585 39.000 -1.083 0.000 1.322 165 F HN 0.390 nan 8.300 nan 0.000 0.461 166 S N 0.752 116.401 115.700 -0.085 0.000 2.599 166 S HA 0.828 5.299 4.470 0.001 0.000 0.294 166 S C -1.121 173.450 174.600 -0.048 0.000 1.094 166 S CA -0.777 57.389 58.200 -0.057 0.000 0.931 166 S CB 1.723 64.879 63.200 -0.073 0.000 1.093 166 S HN 0.484 nan 8.310 nan 0.000 0.488 167 I N 2.243 122.808 120.570 -0.009 0.000 2.328 167 I HA 0.452 4.623 4.170 0.001 0.000 0.287 167 I C 1.048 177.183 176.117 0.030 0.000 1.012 167 I CA -0.740 60.587 61.300 0.045 0.000 1.195 167 I CB 1.325 39.389 38.000 0.107 0.000 1.350 167 I HN 0.932 nan 8.210 nan 0.000 0.464 168 A N 5.681 128.530 122.820 0.048 0.000 1.878 168 A HA 0.199 4.519 4.320 0.001 0.000 0.213 168 A C 0.740 178.388 177.584 0.105 0.000 1.192 168 A CA 1.092 53.159 52.037 0.050 0.000 0.619 168 A CB 0.149 19.169 19.000 0.033 0.000 0.837 168 A HN 0.593 nan 8.150 nan 0.000 0.446 169 K N -1.438 119.044 120.400 0.136 0.000 2.498 169 K HA 0.570 4.890 4.320 0.001 0.000 0.254 169 K C -0.834 175.874 176.600 0.179 0.000 0.933 169 K CA -0.301 56.095 56.287 0.181 0.000 0.806 169 K CB 2.231 34.841 32.500 0.183 0.000 1.301 169 K HN 0.301 nan 8.250 nan 0.000 0.432 170 R N 1.413 122.011 120.500 0.164 0.000 2.514 170 R HA 0.480 4.820 4.340 0.001 0.000 0.296 170 R C -1.318 174.972 176.300 -0.017 0.000 1.012 170 R CA -0.338 55.809 56.100 0.078 0.000 0.897 170 R CB 1.564 31.904 30.300 0.065 0.000 1.184 170 R HN 0.609 nan 8.270 nan 0.000 0.440 171 T N 6.093 120.663 114.554 0.027 0.000 2.770 171 T HA 0.428 4.778 4.350 0.001 0.000 0.283 171 T C -0.293 174.339 174.700 -0.113 0.000 0.988 171 T CA -0.415 61.685 62.100 0.000 0.000 0.957 171 T CB 0.654 69.592 68.868 0.117 0.000 0.930 171 T HN 0.401 nan 8.240 nan 0.000 0.443 172 I N 3.964 124.409 120.570 -0.208 0.000 2.321 172 I HA 0.312 4.483 4.170 0.001 0.000 0.291 172 I C -0.118 175.899 176.117 -0.167 0.000 0.998 172 I CA -0.393 60.807 61.300 -0.166 0.000 1.227 172 I CB 0.959 38.784 38.000 -0.291 0.000 1.368 172 I HN 0.409 nan 8.210 nan 0.000 0.466 173 L N 7.061 128.228 121.223 -0.093 0.000 2.270 173 L HA 0.381 4.722 4.340 0.001 0.000 0.286 173 L C -0.444 176.426 176.870 -0.001 0.000 1.059 173 L CA -0.581 54.228 54.840 -0.052 0.000 0.839 173 L CB 0.558 42.571 42.059 -0.077 0.000 1.221 173 L HN 0.437 nan 8.230 nan 0.000 0.431 174 L N 3.458 124.663 121.223 -0.030 0.000 2.290 174 L HA 0.227 4.567 4.340 0.001 0.000 0.284 174 L C 0.246 177.097 176.870 -0.030 0.000 1.078 174 L CA 0.130 54.948 54.840 -0.037 0.000 0.815 174 L CB 0.738 42.719 42.059 -0.131 0.000 1.162 174 L HN 0.388 nan 8.230 nan 0.000 0.435 175 D N 6.470 126.847 120.400 -0.038 0.000 2.545 175 D HA 0.421 5.061 4.640 0.001 0.000 0.227 175 D C -0.278 176.005 176.300 -0.028 0.000 1.150 175 D CA 0.392 54.369 54.000 -0.039 0.000 1.046 175 D CB 0.209 40.974 40.800 -0.059 0.000 1.098 175 D HN 0.605 nan 8.370 nan 0.000 0.502 176 A N 0.365 123.165 122.820 -0.034 0.000 2.599 176 A HA 0.483 4.804 4.320 0.001 0.000 0.294 176 A C 0.566 178.135 177.584 -0.026 0.000 1.055 176 A CA -0.490 51.531 52.037 -0.026 0.000 0.683 176 A CB 1.041 20.037 19.000 -0.008 0.000 1.278 176 A HN 0.206 nan 8.150 nan 0.000 0.412 177 S N -0.066 115.624 115.700 -0.016 0.000 2.738 177 S HA 0.252 4.723 4.470 0.001 0.000 0.216 177 S C 0.700 175.320 174.600 0.033 0.000 0.968 177 S CA 1.010 59.208 58.200 -0.002 0.000 0.879 177 S CB -0.390 62.797 63.200 -0.022 0.000 0.837 177 S HN 0.864 nan 8.310 nan 0.000 0.622 178 T N 4.672 119.236 114.554 0.016 0.000 2.817 178 T HA 0.474 4.824 4.350 0.001 0.000 0.293 178 T C -0.431 174.283 174.700 0.023 0.000 0.964 178 T CA -0.514 61.601 62.100 0.025 0.000 1.085 178 T CB 0.539 69.411 68.868 0.006 0.000 0.921 178 T HN 0.111 nan 8.240 nan 0.000 0.502 179 L N 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