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_P 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 0.000 175.764 175.800 -0.060 0.000 0.967 9 F CA 0.000 57.982 58.000 -0.031 0.000 1.383 9 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 10 K N 1.658 122.177 120.400 0.199 0.000 2.086 10 K HA 0.051 4.372 4.320 0.001 0.000 0.215 10 K C 1.199 177.844 176.600 0.076 0.000 1.207 10 K CA 0.714 57.108 56.287 0.178 0.000 1.206 10 K CB -0.491 32.157 32.500 0.248 0.000 1.253 10 K HN 0.896 nan 8.250 nan 0.000 0.234 11 T N -1.821 112.642 114.554 -0.152 0.000 2.652 11 T HA -0.220 4.131 4.350 0.001 0.000 0.267 11 T C 1.611 176.253 174.700 -0.097 0.000 1.039 11 T CA 0.842 62.834 62.100 -0.181 0.000 1.153 11 T CB -0.714 67.969 68.868 -0.309 0.000 0.863 11 T HN 0.425 nan 8.240 nan 0.000 0.428 12 F N 2.171 122.147 119.950 0.043 0.000 2.175 12 F HA -0.300 4.227 4.527 0.001 0.000 0.287 12 F C 2.213 178.112 175.800 0.164 0.000 0.988 12 F CA 1.378 59.433 58.000 0.091 0.000 1.384 12 F CB -1.083 37.978 39.000 0.102 0.000 1.140 12 F HN 0.305 nan 8.300 nan 0.000 0.540 13 E N -0.684 119.671 120.200 0.259 0.000 2.077 13 E HA -0.177 4.174 4.350 0.001 0.000 0.193 13 E C 0.195 177.020 176.600 0.374 0.000 0.989 13 E CA 1.220 57.773 56.400 0.255 0.000 0.800 13 E CB 0.038 29.832 29.700 0.157 0.000 0.746 13 E HN 0.274 nan 8.360 nan 0.000 0.452 14 W N 0.198 121.538 121.300 0.067 0.000 3.078 14 W HA -0.157 4.503 4.660 0.001 0.000 0.459 14 W C -2.248 174.294 176.519 0.038 0.000 1.863 14 W CA -0.196 57.178 57.345 0.049 0.000 0.459 14 W CB -1.109 28.381 29.460 0.050 0.000 2.859 14 W HN 0.090 nan 8.180 nan 0.000 0.416 15 P HA 0.122 nan 4.420 nan 0.000 0.268 15 P C 0.127 177.530 177.300 0.172 0.000 1.205 15 P CA 0.362 63.541 63.100 0.132 0.000 0.771 15 P CB 0.518 32.267 31.700 0.082 0.000 0.858 16 S N 1.655 117.428 115.700 0.121 0.000 2.584 16 S HA 0.111 4.582 4.470 0.001 0.000 0.270 16 S C 0.316 174.973 174.600 0.095 0.000 1.346 16 S CA -0.853 57.411 58.200 0.106 0.000 1.018 16 S CB 0.310 63.561 63.200 0.085 0.000 0.899 16 S HN 0.452 nan 8.310 nan 0.000 0.542 17 K N 1.461 121.911 120.400 0.083 0.000 2.437 17 K HA 0.245 4.566 4.320 0.001 0.000 0.277 17 K C 0.204 176.844 176.600 0.066 0.000 1.073 17 K CA 0.373 56.703 56.287 0.071 0.000 1.105 17 K CB -0.629 31.907 32.500 0.061 0.000 0.881 17 K HN 0.751 nan 8.250 nan 0.000 0.475 18 A N 4.207 127.063 122.820 0.060 0.000 2.488 18 A HA 0.417 4.737 4.320 0.001 0.000 0.249 18 A C 0.187 177.795 177.584 0.041 0.000 1.083 18 A CA 0.053 52.119 52.037 0.048 0.000 0.768 18 A CB -0.013 19.013 19.000 0.043 0.000 1.017 18 A HN 0.954 nan 8.150 nan 0.000 0.496 19 A N 2.778 125.616 122.820 0.031 0.000 2.477 19 A HA 0.519 4.839 4.320 0.001 0.000 0.246 19 A C 1.069 178.656 177.584 0.004 0.000 1.078 19 A CA 0.274 52.319 52.037 0.013 0.000 0.770 19 A CB -0.267 18.721 19.000 -0.020 0.000 1.011 19 A HN 1.735 nan 8.150 nan 0.000 0.494 20 G N 0.225 109.027 108.800 0.003 0.000 2.699 20 G HA2 0.339 4.300 3.960 0.001 0.000 0.246 20 G HA3 0.339 4.300 3.960 0.001 0.000 0.246 20 G C 0.929 175.822 174.900 -0.012 0.000 1.219 20 G CA -0.461 44.640 45.100 0.002 0.000 0.866 20 G HN 0.735 nan 8.290 nan 0.000 0.572 21 L N -0.384 120.837 121.223 -0.004 0.000 2.046 21 L HA -0.104 4.237 4.340 0.001 0.000 0.208 21 L C 2.881 179.743 176.870 -0.014 0.000 1.077 21 L CA 1.442 56.279 54.840 -0.005 0.000 0.747 21 L CB -0.369 41.692 42.059 0.004 0.000 0.896 21 L HN 0.668 nan 8.230 nan 0.000 0.432 22 E N -0.036 120.156 120.200 -0.013 0.000 2.051 22 E HA -0.251 4.099 4.350 0.001 0.000 0.192 22 E C 2.132 178.708 176.600 -0.039 0.000 0.991 22 E CA 1.108 57.499 56.400 -0.016 0.000 0.799 22 E CB -0.129 29.568 29.700 -0.006 0.000 0.748 22 E HN 0.245 nan 8.360 nan 0.000 0.449 23 L N 1.370 122.555 121.223 -0.064 0.000 2.056 23 L HA -0.215 4.126 4.340 0.001 0.000 0.207 23 L C 2.427 179.191 176.870 -0.177 0.000 1.078 23 L CA 1.761 56.516 54.840 -0.141 0.000 0.749 23 L CB -0.492 41.460 42.059 -0.178 0.000 0.901 23 L HN 0.009 nan 8.230 nan 0.000 0.433 24 Q N 0.023 119.750 119.800 -0.121 0.000 2.077 24 Q HA -0.277 4.063 4.340 0.001 0.000 0.206 24 Q C 2.211 178.141 176.000 -0.117 0.000 0.989 24 Q CA 2.380 58.117 55.803 -0.111 0.000 0.853 24 Q CB -0.626 28.080 28.738 -0.053 0.000 0.907 24 Q HN 0.659 nan 8.270 nan 0.000 0.418 25 N N -0.471 118.183 118.700 -0.076 0.000 2.142 25 N HA -0.168 4.573 4.740 0.001 0.000 0.186 25 N C 1.491 176.951 175.510 -0.082 0.000 1.023 25 N CA 1.324 54.338 53.050 -0.059 0.000 0.852 25 N CB 0.024 38.503 38.487 -0.013 0.000 0.998 25 N HN 0.406 nan 8.380 nan 0.000 0.424 26 E N 0.359 120.519 120.200 -0.066 0.000 2.085 26 E HA -0.159 4.192 4.350 0.001 0.000 0.194 26 E C 2.054 178.588 176.600 -0.110 0.000 0.994 26 E CA 0.963 57.364 56.400 0.001 0.000 0.801 26 E CB 0.029 29.783 29.700 0.091 0.000 0.743 26 E HN 0.439 nan 8.360 nan 0.000 0.453 27 I N 0.740 121.104 120.570 -0.343 0.000 2.333 27 I HA -0.184 3.986 4.170 0.001 0.000 0.246 27 I C 2.221 178.047 176.117 -0.485 0.000 1.106 27 I CA 0.781 61.717 61.300 -0.607 0.000 1.411 27 I CB -0.044 37.534 38.000 -0.704 0.000 1.082 27 I HN 0.053 nan 8.210 nan 0.000 0.420 28 E N 0.417 120.386 120.200 -0.385 0.000 2.038 28 E HA -0.277 4.074 4.350 0.001 0.000 0.195 28 E C 2.203 178.309 176.600 -0.823 0.000 1.000 28 E CA 1.188 57.252 56.400 -0.559 0.000 0.803 28 E CB -0.029 29.411 29.700 -0.433 0.000 0.750 28 E HN 0.387 nan 8.360 nan 0.000 0.448 29 Q N -0.221 119.336 119.800 -0.406 0.000 2.124 29 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 29 Q C 2.025 178.008 176.000 -0.028 0.000 0.977 29 Q CA 0.988 56.703 55.803 -0.146 0.000 0.850 29 Q CB -0.394 28.357 28.738 0.023 0.000 0.901 29 Q HN 0.316 nan 8.270 nan 0.000 0.429 30 F N 0.329 120.159 119.950 -0.199 0.000 2.102 30 F HA -0.259 4.268 4.527 0.001 0.000 0.298 30 F C 1.801 177.582 175.800 -0.031 0.000 1.105 30 F CA 1.261 59.182 58.000 -0.133 0.000 1.239 30 F CB -0.396 38.399 39.000 -0.342 0.000 0.991 30 F HN -0.011 nan 8.300 nan 0.000 0.474 31 Y N -0.562 119.518 120.300 -0.367 0.000 2.242 31 Y HA -0.194 4.356 4.550 0.001 0.000 0.291 31 Y C 2.399 178.246 175.900 -0.089 0.000 1.137 31 Y CA 1.003 58.900 58.100 -0.338 0.000 1.181 31 Y CB -1.415 36.943 38.460 -0.170 0.000 0.989 31 Y HN 0.130 nan 8.280 nan 0.000 0.527 32 Y N -0.224 120.116 120.300 0.066 0.000 2.242 32 Y HA -0.147 4.403 4.550 0.001 0.000 0.291 32 Y C 2.385 178.286 175.900 0.002 0.000 1.137 32 Y CA 0.745 58.867 58.100 0.038 0.000 1.181 32 Y CB -0.881 37.612 38.460 0.054 0.000 0.989 32 Y HN 0.068 nan 8.280 nan 0.000 0.527 33 R N -0.094 120.489 120.500 0.137 0.000 2.119 33 R HA -0.098 4.243 4.340 0.001 0.000 0.222 33 R C 2.167 178.473 176.300 0.010 0.000 1.088 33 R CA 0.913 57.059 56.100 0.077 0.000 0.984 33 R CB -0.216 30.137 30.300 0.089 0.000 0.884 33 R HN 0.391 nan 8.270 nan 0.000 0.447 34 E N 1.141 121.277 120.200 -0.106 0.000 2.077 34 E HA -0.184 4.166 4.350 0.001 0.000 0.193 34 E C 1.876 178.427 176.600 -0.080 0.000 0.989 34 E CA 1.220 57.567 56.400 -0.088 0.000 0.800 34 E CB 0.016 29.571 29.700 -0.240 0.000 0.746 34 E HN 0.327 nan 8.360 nan 0.000 0.452 35 A N 0.984 123.743 122.820 -0.101 0.000 1.933 35 A HA -0.219 4.102 4.320 0.001 0.000 0.218 35 A C 2.100 179.606 177.584 -0.130 0.000 1.175 35 A CA 1.368 53.293 52.037 -0.185 0.000 0.628 35 A CB -0.479 18.497 19.000 -0.039 0.000 0.814 35 A HN 0.314 nan 8.150 nan 0.000 0.444 36 Q N -0.515 119.278 119.800 -0.012 0.000 2.061 36 Q HA -0.157 4.184 4.340 0.001 0.000 0.204 36 Q C 2.146 178.207 176.000 0.102 0.000 0.984 36 Q CA 1.556 57.409 55.803 0.084 0.000 0.846 36 Q CB -0.319 28.514 28.738 0.157 0.000 0.902 36 Q HN 0.730 nan 8.270 nan 0.000 0.421 37 L N 0.230 121.472 121.223 0.031 0.000 2.012 37 L HA -0.245 4.095 4.340 0.001 0.000 0.210 37 L C 2.413 179.184 176.870 -0.164 0.000 1.073 37 L CA 1.090 55.930 54.840 -0.001 0.000 0.748 37 L CB -0.504 41.606 42.059 0.085 0.000 0.891 37 L HN 0.253 nan 8.230 nan 0.000 0.431 38 L N -0.633 120.413 121.223 -0.294 0.000 2.027 38 L HA -0.193 4.148 4.340 0.001 0.000 0.206 38 L C 2.234 178.935 176.870 -0.282 0.000 1.074 38 L CA 1.035 55.616 54.840 -0.431 0.000 0.745 38 L CB -0.568 41.084 42.059 -0.678 0.000 0.898 38 L HN 0.255 nan 8.230 nan 0.000 0.433 39 D N -0.925 119.340 120.400 -0.225 0.000 2.219 39 D HA -0.150 4.491 4.640 0.001 0.000 0.205 39 D C 1.598 177.697 176.300 -0.335 0.000 0.970 39 D CA 1.310 55.177 54.000 -0.223 0.000 0.851 39 D CB -0.175 40.471 40.800 -0.257 0.000 0.943 39 D HN 0.480 nan 8.370 nan 0.000 0.488 40 H N -0.215 118.783 119.070 -0.120 0.000 2.524 40 H HA 0.318 4.874 4.556 0.001 0.000 0.280 40 H C 0.005 175.213 175.328 -0.201 0.000 1.018 40 H CA -0.153 55.824 56.048 -0.118 0.000 1.165 40 H CB 0.182 29.894 29.762 -0.084 0.000 1.411 40 H HN -0.102 nan 8.280 nan 0.000 0.569 41 R N -0.246 120.076 120.500 -0.296 0.000 3.525 41 R HA -0.169 4.172 4.340 0.001 0.000 0.276 41 R C -0.291 175.602 176.300 -0.679 0.000 1.116 41 R CA 0.413 56.098 56.100 -0.690 0.000 0.745 41 R CB -1.933 28.190 30.300 -0.296 0.000 1.185 41 R HN 0.354 nan 8.270 nan 0.000 0.454 42 A N 0.381 122.932 122.820 -0.448 0.000 3.126 42 A HA 0.344 4.665 4.320 0.001 0.000 0.268 42 A C 0.756 178.268 177.584 -0.120 0.000 1.605 42 A CA -0.510 51.411 52.037 -0.194 0.000 1.305 42 A CB -0.342 18.627 19.000 -0.053 0.000 1.160 42 A HN 0.437 nan 8.150 nan 0.000 0.609 43 Y N 0.194 120.529 120.300 0.059 0.000 2.242 43 Y HA -0.203 4.347 4.550 0.001 0.000 0.291 43 Y C 2.176 178.160 175.900 0.141 0.000 1.137 43 Y CA 1.747 59.889 58.100 0.070 0.000 1.181 43 Y CB -0.069 38.389 38.460 -0.004 0.000 0.989 43 Y HN 0.557 nan 8.280 nan 0.000 0.527 44 E N 0.553 120.889 120.200 0.227 0.000 2.038 44 E HA -0.223 4.128 4.350 0.001 0.000 0.195 44 E C 2.397 179.122 176.600 0.210 0.000 1.000 44 E CA 1.400 57.908 56.400 0.181 0.000 0.803 44 E CB -0.446 29.322 29.700 0.114 0.000 0.750 44 E HN 0.434 nan 8.360 nan 0.000 0.448 45 A N 0.127 123.044 122.820 0.162 0.000 1.933 45 A HA -0.184 4.136 4.320 0.001 0.000 0.218 45 A C 1.991 179.673 177.584 0.163 0.000 1.175 45 A CA 1.408 53.527 52.037 0.137 0.000 0.628 45 A CB -0.983 18.077 19.000 0.099 0.000 0.814 45 A HN 0.529 nan 8.150 nan 0.000 0.444 46 W N -0.353 120.960 121.300 0.021 0.000 2.379 46 W HA -0.167 4.493 4.660 0.001 0.000 0.307 46 W C 1.783 178.313 176.519 0.018 0.000 1.200 46 W CA 1.717 59.057 57.345 -0.009 0.000 1.297 46 W CB -0.605 28.812 29.460 -0.071 0.000 1.140 46 W HN 0.345 nan 8.180 nan 0.000 0.507 47 F N 1.684 121.557 119.950 -0.129 0.000 2.154 47 F HA -0.210 4.317 4.527 0.001 0.000 0.301 47 F C 2.215 177.868 175.800 -0.246 0.000 1.087 47 F CA 2.529 60.330 58.000 -0.332 0.000 1.274 47 F CB -0.935 37.988 39.000 -0.128 0.000 1.009 47 F HN -0.058 nan 8.300 nan 0.000 0.485 48 A N 0.269 123.020 122.820 -0.115 0.000 2.076 48 A HA -0.124 4.196 4.320 0.001 0.000 0.220 48 A C 2.172 179.636 177.584 -0.200 0.000 1.160 48 A CA 1.626 53.584 52.037 -0.132 0.000 0.653 48 A CB -1.109 17.899 19.000 0.013 0.000 0.801 48 A HN 0.529 nan 8.150 nan 0.000 0.455 49 L N -0.589 120.478 121.223 -0.259 0.000 2.418 49 L HA 0.101 4.442 4.340 0.001 0.000 0.218 49 L C 0.272 176.989 176.870 -0.254 0.000 1.125 49 L CA -0.118 54.614 54.840 -0.179 0.000 0.835 49 L CB -0.413 41.579 42.059 -0.113 0.000 0.953 49 L HN 0.256 nan 8.230 nan 0.000 0.454 50 L N 1.136 122.074 121.223 -0.474 0.000 2.361 50 L HA 0.088 4.429 4.340 0.001 0.000 0.278 50 L C 0.006 176.742 176.870 -0.224 0.000 1.113 50 L CA -0.212 54.388 54.840 -0.399 0.000 0.849 50 L CB 0.473 42.165 42.059 -0.611 0.000 1.155 50 L HN 0.039 nan 8.230 nan 0.000 0.452 51 D N 2.349 122.680 120.400 -0.115 0.000 2.400 51 D HA -0.011 4.630 4.640 0.001 0.000 0.238 51 D C 1.075 177.296 176.300 -0.132 0.000 1.157 51 D CA 0.026 53.962 54.000 -0.107 0.000 0.889 51 D CB 0.987 41.755 40.800 -0.054 0.000 1.199 51 D HN 0.372 nan 8.370 nan 0.000 0.436 52 K N 1.021 121.251 120.400 -0.283 0.000 2.283 52 K HA -0.110 4.210 4.320 0.001 0.000 0.202 52 K C 0.269 176.749 176.600 -0.201 0.000 1.048 52 K CA 1.140 57.133 56.287 -0.490 0.000 0.948 52 K CB -0.090 32.133 32.500 -0.461 0.000 0.742 52 K HN 0.539 nan 8.250 nan 0.000 0.458 53 D N 0.261 120.609 120.400 -0.087 0.000 2.587 53 D HA 0.056 4.697 4.640 0.001 0.000 0.233 53 D C 0.090 176.418 176.300 0.048 0.000 1.213 53 D CA -0.475 53.519 54.000 -0.010 0.000 0.827 53 D CB -0.389 40.435 40.800 0.041 0.000 1.006 53 D HN -0.029 nan 8.370 nan 0.000 0.490 54 I N 1.459 122.047 120.570 0.030 0.000 2.683 54 I HA 0.024 4.194 4.170 0.001 0.000 0.286 54 I C -0.425 175.696 176.117 0.007 0.000 1.175 54 I CA 0.320 61.673 61.300 0.088 0.000 1.429 54 I CB 0.178 38.231 38.000 0.090 0.000 1.371 54 I HN 0.186 nan 8.210 nan 0.000 0.569 55 H N 7.556 126.723 119.070 0.163 0.000 2.595 55 H HA 0.167 4.724 4.556 0.001 0.000 0.313 55 H C -1.494 174.006 175.328 0.286 0.000 1.023 55 H CA -0.463 55.701 56.048 0.193 0.000 1.218 55 H CB 0.944 30.771 29.762 0.107 0.000 1.403 55 H HN 0.604 nan 8.280 nan 0.000 0.477 56 Y N 4.859 125.320 120.300 0.268 0.000 2.491 56 Y HA 0.219 4.770 4.550 0.001 0.000 0.334 56 Y C -1.570 174.556 175.900 0.377 0.000 0.969 56 Y CA -1.005 57.258 58.100 0.271 0.000 1.241 56 Y CB 0.251 38.839 38.460 0.214 0.000 1.105 56 Y HN 0.434 nan 8.280 nan 0.000 0.503 57 F N 7.749 127.696 119.950 -0.004 0.000 2.518 57 F HA 0.597 5.124 4.527 0.001 0.000 0.323 57 F C -1.420 174.382 175.800 0.003 0.000 1.129 57 F CA -1.416 56.630 58.000 0.076 0.000 0.920 57 F CB 1.556 40.613 39.000 0.095 0.000 1.160 57 F HN 0.450 nan 8.300 nan 0.000 0.440 58 M N 10.145 129.477 119.600 -0.445 0.000 2.007 58 M HA 0.423 4.903 4.480 0.001 0.000 0.285 58 M C -2.850 173.133 176.300 -0.527 0.000 0.893 58 M CA -1.933 53.131 55.300 -0.394 0.000 0.925 58 M CB 1.572 34.186 32.600 0.023 0.000 1.568 58 M HN 0.282 nan 8.290 nan 0.000 0.414 59 P HA 0.216 nan 4.420 nan 0.000 0.274 59 P C -0.899 176.325 177.300 -0.127 0.000 1.246 59 P CA -0.332 62.500 63.100 -0.445 0.000 0.795 59 P CB 0.764 32.339 31.700 -0.209 0.000 1.006 60 L N 0.718 121.837 121.223 -0.173 0.000 2.439 60 L HA 0.364 4.704 4.340 0.001 0.000 0.269 60 L C 1.244 178.090 176.870 -0.040 0.000 1.179 60 L CA -0.047 54.691 54.840 -0.169 0.000 0.828 60 L CB -0.092 41.843 42.059 -0.207 0.000 1.106 60 L HN 0.389 nan 8.230 nan 0.000 0.467 61 R N 0.710 121.172 120.500 -0.063 0.000 2.561 61 R HA 0.531 4.871 4.340 0.001 0.000 0.297 61 R C -0.862 175.336 176.300 -0.170 0.000 0.969 61 R CA -0.381 55.562 56.100 -0.261 0.000 0.879 61 R CB 1.814 31.923 30.300 -0.318 0.000 1.178 61 R HN 0.836 nan 8.270 nan 0.000 0.445 62 T N 0.015 114.450 114.554 -0.198 0.000 2.930 62 T HA 0.436 4.786 4.350 0.001 0.000 0.290 62 T C -0.423 174.213 174.700 -0.107 0.000 1.052 62 T CA -1.109 60.925 62.100 -0.111 0.000 1.017 62 T CB 1.358 70.182 68.868 -0.073 0.000 1.137 62 T HN 0.421 nan 8.240 nan 0.000 0.511 63 N N 2.456 121.117 118.700 -0.066 0.000 2.406 63 N HA 0.326 5.066 4.740 0.001 0.000 0.251 63 N C -0.493 174.994 175.510 -0.038 0.000 1.069 63 N CA -0.476 52.543 53.050 -0.052 0.000 0.947 63 N CB 0.687 39.152 38.487 -0.037 0.000 1.111 63 N HN 0.413 nan 8.380 nan 0.000 0.497 64 R N 1.610 122.089 120.500 -0.035 0.000 2.686 64 R HA 0.430 4.771 4.340 0.001 0.000 0.283 64 R C 0.322 176.616 176.300 -0.009 0.000 0.978 64 R CA -0.857 55.232 56.100 -0.018 0.000 0.897 64 R CB 1.420 31.711 30.300 -0.014 0.000 1.192 64 R HN 0.357 nan 8.270 nan 0.000 0.457 65 M N 2.227 121.826 119.600 -0.002 0.000 2.252 65 M HA 0.046 4.526 4.480 0.001 0.000 0.321 65 M C 1.956 178.263 176.300 0.012 0.000 1.070 65 M CA 0.308 55.610 55.300 0.004 0.000 1.143 65 M CB -0.103 32.501 32.600 0.006 0.000 1.498 65 M HN 0.603 nan 8.290 nan 0.000 0.445 66 I N 1.586 122.165 120.570 0.016 0.000 2.151 66 I HA -0.371 3.800 4.170 0.001 0.000 0.243 66 I C 2.300 178.437 176.117 0.032 0.000 1.080 66 I CA 1.789 63.105 61.300 0.027 0.000 1.339 66 I CB -0.469 37.550 38.000 0.031 0.000 1.039 66 I HN 0.709 nan 8.210 nan 0.000 0.409 67 R N 1.289 121.805 120.500 0.026 0.000 2.303 67 R HA -0.119 4.222 4.340 0.001 0.000 0.225 67 R C 0.966 177.282 176.300 0.027 0.000 1.114 67 R CA 1.389 57.505 56.100 0.026 0.000 1.007 67 R CB -0.454 29.858 30.300 0.020 0.000 0.861 67 R HN 0.449 nan 8.270 nan 0.000 0.471 68 E N 0.039 120.254 120.200 0.025 0.000 2.734 68 E HA 0.120 4.470 4.350 0.001 0.000 0.211 68 E C 0.919 177.537 176.600 0.030 0.000 0.991 68 E CA -0.024 56.391 56.400 0.025 0.000 1.065 68 E CB 1.212 30.922 29.700 0.018 0.000 1.047 68 E HN 0.547 nan 8.360 nan 0.000 0.470 69 G N 1.988 110.810 108.800 0.037 0.000 2.535 69 G HA2 -0.265 3.695 3.960 0.001 0.000 0.218 69 G HA3 -0.265 3.695 3.960 0.001 0.000 0.218 69 G C 1.399 176.337 174.900 0.064 0.000 1.122 69 G CA 0.534 45.660 45.100 0.043 0.000 0.769 69 G HN 0.263 nan 8.290 nan 0.000 0.549 70 E N 0.623 120.862 120.200 0.065 0.000 2.478 70 E HA -0.011 4.339 4.350 0.001 0.000 0.198 70 E C 1.639 178.289 176.600 0.084 0.000 1.046 70 E CA 0.291 56.738 56.400 0.078 0.000 0.870 70 E CB -0.280 29.459 29.700 0.065 0.000 0.818 70 E HN 0.491 nan 8.360 nan 0.000 0.527 71 L N 0.467 121.729 121.223 0.065 0.000 2.728 71 L HA 0.227 4.568 4.340 0.001 0.000 0.238 71 L C 2.213 179.108 176.870 0.043 0.000 1.143 71 L CA -0.130 54.745 54.840 0.058 0.000 0.937 71 L CB 0.062 42.142 42.059 0.035 0.000 1.225 71 L HN 0.035 nan 8.230 nan 0.000 0.507 72 E N 0.936 121.158 120.200 0.037 0.000 2.086 72 E HA -0.198 4.153 4.350 0.001 0.000 0.200 72 E C -0.115 176.372 176.600 -0.188 0.000 1.012 72 E CA 1.543 57.893 56.400 -0.084 0.000 0.812 72 E CB 0.120 29.761 29.700 -0.098 0.000 0.743 72 E HN 0.369 nan 8.360 nan 0.000 0.453 73 Y N 0.300 120.615 120.300 0.026 0.000 2.419 73 Y HA 0.166 4.717 4.550 0.001 0.000 0.328 73 Y C 0.506 176.430 175.900 0.040 0.000 1.162 73 Y CA -0.876 57.241 58.100 0.028 0.000 1.174 73 Y CB 1.554 40.040 38.460 0.042 0.000 1.228 73 Y HN -0.060 nan 8.280 nan 0.000 0.473 74 S N 0.613 116.429 115.700 0.194 0.000 2.572 74 S HA 0.420 4.890 4.470 0.001 0.000 0.279 74 S C 0.522 175.250 174.600 0.212 0.000 1.341 74 S CA -0.489 57.800 58.200 0.148 0.000 1.043 74 S CB 0.752 64.008 63.200 0.093 0.000 0.887 74 S HN 0.926 nan 8.310 nan 0.000 0.516 75 G N 0.720 109.612 108.800 0.153 0.000 2.553 75 G HA2 0.270 4.231 3.960 0.001 0.000 0.278 75 G HA3 0.270 4.231 3.960 0.001 0.000 0.278 75 G C 0.533 175.515 174.900 0.137 0.000 1.349 75 G CA -0.016 45.163 45.100 0.131 0.000 1.037 75 G HN 0.863 nan 8.290 nan 0.000 0.508 76 D N -1.681 118.741 120.400 0.038 0.000 2.333 76 D HA -0.064 4.577 4.640 0.001 0.000 0.208 76 D C 1.540 177.834 176.300 -0.010 0.000 0.984 76 D CA 0.518 54.485 54.000 -0.055 0.000 0.873 76 D CB 0.088 40.788 40.800 -0.168 0.000 0.935 76 D HN 0.280 nan 8.370 nan 0.000 0.521 77 Q N 0.444 120.256 119.800 0.020 0.000 2.360 77 Q HA 0.109 4.449 4.340 0.001 0.000 0.202 77 Q C -0.271 175.757 176.000 0.047 0.000 0.915 77 Q CA 0.290 56.109 55.803 0.028 0.000 0.943 77 Q CB 0.549 29.299 28.738 0.020 0.000 1.064 77 Q HN 0.399 nan 8.270 nan 0.000 0.511 78 D N -0.020 120.421 120.400 0.068 0.000 2.388 78 D HA 0.271 4.911 4.640 0.001 0.000 0.254 78 D C 0.643 176.994 176.300 0.083 0.000 1.111 78 D CA -0.552 53.489 54.000 0.069 0.000 0.993 78 D CB 1.247 42.090 40.800 0.072 0.000 1.118 78 D HN -0.061 nan 8.370 nan 0.000 0.502 79 L N 0.122 121.373 121.223 0.047 0.000 2.473 79 L HA 0.365 4.705 4.340 0.001 0.000 0.265 79 L C 0.540 177.419 176.870 0.014 0.000 1.243 79 L CA 0.203 55.059 54.840 0.027 0.000 0.822 79 L CB 0.259 42.308 42.059 -0.018 0.000 1.101 79 L HN 0.487 nan 8.230 nan 0.000 0.507 80 A N -0.654 122.147 122.820 -0.031 0.000 2.588 80 A HA 0.418 4.739 4.320 0.001 0.000 0.290 80 A C 0.081 177.525 177.584 -0.232 0.000 1.136 80 A CA -0.610 51.348 52.037 -0.131 0.000 0.681 80 A CB 0.845 19.892 19.000 0.077 0.000 1.282 80 A HN 0.775 nan 8.150 nan 0.000 0.421 81 H N -0.881 118.126 119.070 -0.105 0.000 2.415 81 H HA 0.260 4.817 4.556 0.001 0.000 0.297 81 H C -0.607 174.438 175.328 -0.472 0.000 1.048 81 H CA 1.361 57.257 56.048 -0.254 0.000 1.365 81 H CB 0.122 29.757 29.762 -0.212 0.000 1.421 81 H HN 0.446 nan 8.280 nan 0.000 0.533 82 F N 0.037 120.064 119.950 0.130 0.000 2.591 82 F HA 0.298 4.826 4.527 0.001 0.000 0.309 82 F C -0.616 175.341 175.800 0.261 0.000 1.098 82 F CA -0.975 57.148 58.000 0.206 0.000 0.937 82 F CB 2.589 41.754 39.000 0.275 0.000 1.250 82 F HN -0.225 nan 8.300 nan 0.000 0.447 83 D N 2.354 123.066 120.400 0.520 0.000 2.584 83 D HA 0.167 4.807 4.640 0.001 0.000 0.238 83 D C -1.193 175.349 176.300 0.402 0.000 1.302 83 D CA -0.174 54.141 54.000 0.525 0.000 0.884 83 D CB 0.615 41.685 40.800 0.451 0.000 1.456 83 D HN 0.382 nan 8.370 nan 0.000 0.528 84 E N 0.571 121.035 120.200 0.440 0.000 2.244 84 E HA 0.553 4.904 4.350 0.001 0.000 0.266 84 E C 0.396 177.120 176.600 0.207 0.000 0.914 84 E CA -0.667 55.935 56.400 0.336 0.000 0.794 84 E CB 1.807 31.744 29.700 0.395 0.000 1.210 84 E HN 0.415 nan 8.360 nan 0.000 0.414 85 T N -2.894 111.731 114.554 0.119 0.000 2.905 85 T HA 0.213 4.564 4.350 0.001 0.000 0.283 85 T C 1.098 175.863 174.700 0.108 0.000 1.031 85 T CA -0.601 61.507 62.100 0.013 0.000 1.002 85 T CB 1.271 70.124 68.868 -0.026 0.000 1.200 85 T HN 0.529 nan 8.240 nan 0.000 0.560 86 H N 0.097 119.173 119.070 0.010 0.000 2.353 86 H HA -0.143 4.414 4.556 0.001 0.000 0.298 86 H C 1.917 177.373 175.328 0.213 0.000 1.103 86 H CA 2.572 58.674 56.048 0.089 0.000 1.293 86 H CB 0.086 29.851 29.762 0.005 0.000 1.372 86 H HN 0.917 nan 8.280 nan 0.000 0.501 87 E N -0.243 120.088 120.200 0.219 0.000 2.031 87 E HA -0.155 4.195 4.350 0.001 0.000 0.193 87 E C 2.244 178.942 176.600 0.164 0.000 0.994 87 E CA 2.290 58.792 56.400 0.171 0.000 0.800 87 E CB -0.004 29.768 29.700 0.119 0.000 0.752 87 E HN 0.604 nan 8.360 nan 0.000 0.447 88 T N -1.219 113.421 114.554 0.142 0.000 2.904 88 T HA -0.091 4.260 4.350 0.001 0.000 0.267 88 T C 1.907 176.687 174.700 0.133 0.000 1.059 88 T CA 0.884 63.066 62.100 0.137 0.000 1.137 88 T CB -0.057 68.899 68.868 0.148 0.000 0.879 88 T HN 0.040 nan 8.240 nan 0.000 0.467 89 M N 0.367 120.051 119.600 0.139 0.000 2.159 89 M HA 0.051 4.531 4.480 0.001 0.000 0.263 89 M C 2.165 178.441 176.300 -0.041 0.000 1.063 89 M CA 1.268 56.637 55.300 0.116 0.000 1.110 89 M CB -1.265 31.419 32.600 0.141 0.000 1.374 89 M HN 0.421 nan 8.290 nan 0.000 0.411 90 Y N 1.110 121.270 120.300 -0.233 0.000 2.165 90 Y HA -0.161 4.390 4.550 0.001 0.000 0.286 90 Y C 2.294 177.988 175.900 -0.345 0.000 1.155 90 Y CA 2.022 59.761 58.100 -0.601 0.000 1.164 90 Y CB -0.761 37.479 38.460 -0.366 0.000 0.978 90 Y HN 0.243 nan 8.280 nan 0.000 0.513 91 G N -0.132 108.596 108.800 -0.121 0.000 2.432 91 G HA2 -0.218 3.743 3.960 0.001 0.000 0.219 91 G HA3 -0.218 3.743 3.960 0.001 0.000 0.219 91 G C 1.733 176.538 174.900 -0.158 0.000 1.135 91 G CA 0.729 45.748 45.100 -0.136 0.000 0.767 91 G HN 0.378 nan 8.290 nan 0.000 0.550 92 R N -0.303 120.149 120.500 -0.079 0.000 2.073 92 R HA 0.066 4.407 4.340 0.001 0.000 0.229 92 R C 2.432 178.712 176.300 -0.032 0.000 1.120 92 R CA 0.760 56.876 56.100 0.027 0.000 0.967 92 R CB -0.244 30.199 30.300 0.239 0.000 0.862 92 R HN 0.266 nan 8.270 nan 0.000 0.436 93 I N 0.602 121.047 120.570 -0.208 0.000 2.252 93 I HA -0.213 3.958 4.170 0.001 0.000 0.245 93 I C 2.357 178.276 176.117 -0.330 0.000 1.102 93 I CA 1.301 62.421 61.300 -0.300 0.000 1.385 93 I CB -0.771 36.947 38.000 -0.470 0.000 1.064 93 I HN 0.133 nan 8.210 nan 0.000 0.414 94 R N 1.275 121.506 120.500 -0.450 0.000 2.096 94 R HA -0.221 4.119 4.340 0.001 0.000 0.235 94 R C 2.293 178.448 176.300 -0.241 0.000 1.127 94 R CA 1.704 57.575 56.100 -0.383 0.000 0.968 94 R CB -0.070 29.947 30.300 -0.471 0.000 0.861 94 R HN 0.258 nan 8.270 nan 0.000 0.440 95 K N -0.391 119.886 120.400 -0.205 0.000 2.001 95 K HA -0.084 4.237 4.320 0.001 0.000 0.208 95 K C 1.741 178.230 176.600 -0.185 0.000 1.048 95 K CA 1.575 57.760 56.287 -0.170 0.000 0.932 95 K CB -0.444 31.982 32.500 -0.124 0.000 0.715 95 K HN 0.083 nan 8.250 nan 0.000 0.437 96 V N 1.287 121.081 119.914 -0.200 0.000 2.809 96 V HA -0.101 4.019 4.120 0.001 0.000 0.256 96 V C 1.549 177.521 176.094 -0.203 0.000 1.080 96 V CA 2.073 64.215 62.300 -0.264 0.000 1.102 96 V CB -0.353 31.202 31.823 -0.446 0.000 0.705 96 V HN 0.790 nan 8.190 nan 0.000 0.475 97 T N -2.650 111.817 114.554 -0.146 0.000 3.086 97 T HA 0.148 4.499 4.350 0.001 0.000 0.250 97 T C 0.890 175.546 174.700 -0.073 0.000 1.074 97 T CA 0.612 62.689 62.100 -0.039 0.000 0.988 97 T CB -0.031 68.835 68.868 -0.004 0.000 0.988 97 T HN 0.420 nan 8.240 nan 0.000 0.530 98 S N 2.275 117.897 115.700 -0.130 0.000 2.525 98 S HA 0.258 4.729 4.470 0.001 0.000 0.278 98 S C 0.750 175.234 174.600 -0.192 0.000 1.234 98 S CA -0.598 57.507 58.200 -0.159 0.000 1.058 98 S CB 0.795 63.876 63.200 -0.199 0.000 0.983 98 S HN 0.402 nan 8.310 nan 0.000 0.495 99 D N 3.039 123.333 120.400 -0.177 0.000 2.349 99 D HA -0.058 4.583 4.640 0.001 0.000 0.224 99 D C 1.347 177.407 176.300 -0.401 0.000 1.029 99 D CA 0.530 54.421 54.000 -0.182 0.000 0.879 99 D CB -0.432 40.325 40.800 -0.073 0.000 0.906 99 D HN 0.409 nan 8.370 nan 0.000 0.528 100 V N -3.324 116.234 119.914 -0.593 0.000 3.376 100 V HA 0.492 4.612 4.120 0.001 0.000 0.313 100 V C 1.083 176.359 176.094 -1.364 0.000 1.393 100 V CA -0.207 61.343 62.300 -1.249 0.000 1.125 100 V CB -0.148 31.257 31.823 -0.696 0.000 1.037 100 V HN 0.097 nan 8.190 nan 0.000 0.440 101 G N 0.134 108.483 108.800 -0.751 0.000 2.621 101 G HA2 0.270 4.230 3.960 0.001 0.000 0.306 101 G HA3 0.270 4.230 3.960 0.001 0.000 0.306 101 G C 0.224 174.932 174.900 -0.319 0.000 0.893 101 G CA -0.453 44.360 45.100 -0.479 0.000 1.486 101 G HN 0.635 nan 8.290 nan 0.000 0.477 102 W N 2.048 123.335 121.300 -0.021 0.000 2.425 102 W HA 0.003 4.663 4.660 0.001 0.000 0.277 102 W C 2.381 178.888 176.519 -0.019 0.000 1.231 102 W CA 0.453 57.788 57.345 -0.016 0.000 1.248 102 W CB 0.212 29.663 29.460 -0.014 0.000 1.117 102 W HN 0.572 nan 8.180 nan 0.000 0.568 103 A N 0.108 123.017 122.820 0.147 0.000 2.015 103 A HA -0.098 4.222 4.320 0.001 0.000 0.219 103 A C 1.493 179.099 177.584 0.037 0.000 1.163 103 A CA 1.204 53.286 52.037 0.074 0.000 0.646 103 A CB -0.185 18.829 19.000 0.024 0.000 0.806 103 A HN 0.116 nan 8.150 nan 0.000 0.448 104 E N -0.345 119.864 120.200 0.014 0.000 2.869 104 E HA 0.150 4.500 4.350 0.001 0.000 0.207 104 E C -1.084 175.537 176.600 0.036 0.000 0.986 104 E CA -0.129 56.278 56.400 0.011 0.000 1.131 104 E CB 0.048 29.726 29.700 -0.037 0.000 1.098 104 E HN 0.435 nan 8.360 nan 0.000 0.459 105 N N 1.489 120.235 118.700 0.076 0.000 2.594 105 N HA 0.236 4.977 4.740 0.001 0.000 0.280 105 N C -2.937 172.675 175.510 0.170 0.000 1.156 105 N CA -1.536 51.577 53.050 0.105 0.000 0.831 105 N CB 1.347 39.875 38.487 0.067 0.000 1.379 105 N HN -0.228 nan 8.380 nan 0.000 0.536 106 P HA 0.234 nan 4.420 nan 0.000 0.266 106 P C -2.539 174.803 177.300 0.070 0.000 1.195 106 P CA -0.622 62.527 63.100 0.081 0.000 0.768 106 P CB 0.067 31.805 31.700 0.063 0.000 0.838 107 P HA 0.102 nan 4.420 nan 0.000 0.272 107 P C -0.305 177.028 177.300 0.056 0.000 1.230 107 P CA 0.056 63.199 63.100 0.071 0.000 0.788 107 P CB 0.490 32.242 31.700 0.087 0.000 0.949 108 S N 1.004 116.736 115.700 0.053 0.000 2.669 108 S HA 0.403 4.874 4.470 0.001 0.000 0.270 108 S C 0.129 174.750 174.600 0.036 0.000 1.225 108 S CA -0.668 57.553 58.200 0.035 0.000 0.991 108 S CB 0.398 63.608 63.200 0.017 0.000 0.987 108 S HN 0.278 nan 8.310 nan 0.000 0.552 109 R N 1.573 122.091 120.500 0.030 0.000 2.275 109 R HA 0.397 4.737 4.340 0.001 0.000 0.326 109 R C -0.349 175.975 176.300 0.040 0.000 0.973 109 R CA -0.387 55.733 56.100 0.033 0.000 0.854 109 R CB 1.159 31.487 30.300 0.047 0.000 1.156 109 R HN 0.733 nan 8.270 nan 0.000 0.487 110 T N -0.370 114.193 114.554 0.014 0.000 2.918 110 T HA 0.633 4.984 4.350 0.001 0.000 0.286 110 T C -0.297 174.403 174.700 0.001 0.000 1.026 110 T CA -1.049 61.043 62.100 -0.013 0.000 1.031 110 T CB 2.102 70.926 68.868 -0.073 0.000 1.046 110 T HN 0.359 nan 8.240 nan 0.000 0.479 111 R N 0.899 121.390 120.500 -0.016 0.000 2.510 111 R HA 0.404 4.745 4.340 0.001 0.000 0.294 111 R C -1.835 174.437 176.300 -0.047 0.000 1.056 111 R CA -0.556 55.551 56.100 0.011 0.000 0.918 111 R CB 0.291 30.600 30.300 0.015 0.000 1.187 111 R HN 0.889 nan 8.270 nan 0.000 0.437 112 H N 4.099 123.154 119.070 -0.026 0.000 2.690 112 H HA 0.311 4.867 4.556 0.001 0.000 0.289 112 H C -0.621 174.727 175.328 0.033 0.000 1.089 112 H CA -0.588 55.458 56.048 -0.003 0.000 1.299 112 H CB 0.881 30.588 29.762 -0.092 0.000 1.405 112 H HN 0.257 nan 8.280 nan 0.000 0.463 113 L N 5.109 126.430 121.223 0.164 0.000 2.261 113 L HA 0.272 4.613 4.340 0.001 0.000 0.289 113 L C -0.814 176.168 176.870 0.185 0.000 1.059 113 L CA -0.326 54.588 54.840 0.123 0.000 0.816 113 L CB 0.310 42.416 42.059 0.078 0.000 1.191 113 L HN 0.378 nan 8.230 nan 0.000 0.431 114 V N 4.728 124.756 119.914 0.189 0.000 2.427 114 V HA 0.768 4.888 4.120 0.001 0.000 0.286 114 V C 0.194 176.454 176.094 0.277 0.000 1.034 114 V CA -0.183 62.267 62.300 0.250 0.000 0.893 114 V CB 1.210 33.196 31.823 0.272 0.000 0.982 114 V HN 0.883 nan 8.190 nan 0.000 0.452 115 S N 2.915 118.750 115.700 0.225 0.000 2.757 115 S HA 0.486 4.956 4.470 0.001 0.000 0.285 115 S C -0.578 174.116 174.600 0.156 0.000 1.196 115 S CA -0.426 57.893 58.200 0.199 0.000 0.856 115 S CB 1.147 64.430 63.200 0.139 0.000 1.212 115 S HN 0.900 nan 8.310 nan 0.000 0.516 116 N N -0.142 118.632 118.700 0.124 0.000 2.740 116 N HA -0.125 4.616 4.740 0.001 0.000 0.248 116 N C -0.701 174.874 175.510 0.108 0.000 1.062 116 N CA 0.894 54.002 53.050 0.096 0.000 0.704 116 N CB -1.812 36.719 38.487 0.073 0.000 0.968 116 N HN 0.390 nan 8.380 nan 0.000 0.547 117 V N 1.175 121.163 119.914 0.122 0.000 2.381 117 V HA 0.172 4.292 4.120 0.001 0.000 0.257 117 V C 0.972 177.114 176.094 0.080 0.000 1.057 117 V CA -0.024 62.354 62.300 0.130 0.000 1.013 117 V CB -0.016 31.887 31.823 0.133 0.000 1.069 117 V HN 0.206 nan 8.190 nan 0.000 0.484 118 I N 5.559 126.180 120.570 0.084 0.000 2.321 118 I HA 0.407 4.578 4.170 0.001 0.000 0.291 118 I C -0.355 175.796 176.117 0.056 0.000 0.998 118 I CA -0.525 60.810 61.300 0.059 0.000 1.227 118 I CB 1.755 39.789 38.000 0.058 0.000 1.368 118 I HN 0.236 nan 8.210 nan 0.000 0.466 119 V N 6.899 126.830 119.914 0.028 0.000 2.409 119 V HA 0.360 4.481 4.120 0.001 0.000 0.291 119 V C -0.082 176.043 176.094 0.051 0.000 1.020 119 V CA -0.727 61.581 62.300 0.013 0.000 0.848 119 V CB 1.669 33.444 31.823 -0.080 0.000 0.990 119 V HN 0.628 nan 8.190 nan 0.000 0.430 120 K N 3.974 124.431 120.400 0.096 0.000 2.358 120 K HA 0.485 4.806 4.320 0.001 0.000 0.260 120 K C -0.299 176.411 176.600 0.184 0.000 0.956 120 K CA -0.558 55.798 56.287 0.116 0.000 0.834 120 K CB 1.508 34.064 32.500 0.092 0.000 1.102 120 K HN 0.745 nan 8.250 nan 0.000 0.431 121 E N 2.129 122.448 120.200 0.198 0.000 2.360 121 E HA 0.009 4.360 4.350 0.001 0.000 0.269 121 E C 0.263 176.913 176.600 0.083 0.000 1.022 121 E CA -0.041 56.489 56.400 0.217 0.000 0.887 121 E CB 1.001 30.823 29.700 0.203 0.000 0.990 121 E HN 0.663 nan 8.360 nan 0.000 0.426 122 T N -0.723 113.833 114.554 0.004 0.000 2.852 122 T HA 0.416 4.767 4.350 0.001 0.000 0.281 122 T C 1.203 175.882 174.700 -0.037 0.000 0.993 122 T CA -0.253 61.834 62.100 -0.021 0.000 0.933 122 T CB 1.197 70.035 68.868 -0.050 0.000 1.187 122 T HN 0.407 nan 8.240 nan 0.000 0.559 123 A N 0.214 123.014 122.820 -0.034 0.000 1.969 123 A HA 0.161 4.481 4.320 0.001 0.000 0.218 123 A C 1.419 178.971 177.584 -0.054 0.000 1.169 123 A CA 0.850 52.867 52.037 -0.034 0.000 0.635 123 A CB -1.129 17.856 19.000 -0.026 0.000 0.810 123 A HN 0.828 nan 8.150 nan 0.000 0.445 124 T N 2.581 117.087 114.554 -0.080 0.000 2.728 124 T HA 0.454 4.805 4.350 0.001 0.000 0.296 124 T C -2.666 171.937 174.700 -0.162 0.000 0.940 124 T CA -1.068 60.970 62.100 -0.104 0.000 1.013 124 T CB 1.221 70.025 68.868 -0.105 0.000 0.912 124 T HN 0.087 nan 8.240 nan 0.000 0.484 125 P HA 0.193 nan 4.420 nan 0.000 0.269 125 P C 0.208 177.351 177.300 -0.261 0.000 1.215 125 P CA 0.189 63.191 63.100 -0.164 0.000 0.780 125 P CB 0.316 31.967 31.700 -0.081 0.000 0.898 126 D N -1.843 118.324 120.400 -0.388 0.000 2.946 126 D HA -0.118 4.523 4.640 0.001 0.000 0.202 126 D C -0.506 175.327 176.300 -0.778 0.000 1.068 126 D CA 1.513 55.241 54.000 -0.453 0.000 1.011 126 D CB -2.033 38.663 40.800 -0.173 0.000 1.105 126 D HN 0.359 nan 8.370 nan 0.000 0.425 127 T N 0.363 114.364 114.554 -0.922 0.000 2.807 127 T HA 0.673 5.023 4.350 0.001 0.000 0.279 127 T C -0.219 173.978 174.700 -0.838 0.000 0.993 127 T CA -0.504 61.184 62.100 -0.685 0.000 0.970 127 T CB 1.106 69.796 68.868 -0.297 0.000 0.950 127 T HN -0.057 nan 8.240 nan 0.000 0.441 128 F N 1.526 121.488 119.950 0.020 0.000 2.556 128 F HA 0.415 4.943 4.527 0.001 0.000 0.314 128 F C 0.338 176.143 175.800 0.007 0.000 1.106 128 F CA -1.278 56.726 58.000 0.007 0.000 0.911 128 F CB 1.653 40.645 39.000 -0.014 0.000 1.190 128 F HN 0.523 nan 8.300 nan 0.000 0.448 129 E N 1.865 122.173 120.200 0.180 0.000 2.146 129 E HA 0.626 4.977 4.350 0.001 0.000 0.282 129 E C -1.488 175.192 176.600 0.134 0.000 0.989 129 E CA -0.727 55.753 56.400 0.133 0.000 0.799 129 E CB 1.857 31.612 29.700 0.092 0.000 1.088 129 E HN 0.379 nan 8.360 nan 0.000 0.397 130 V N 3.347 123.346 119.914 0.143 0.000 2.448 130 V HA 0.298 4.419 4.120 0.001 0.000 0.295 130 V C -0.481 175.720 176.094 0.177 0.000 1.025 130 V CA -0.984 61.406 62.300 0.150 0.000 0.859 130 V CB 1.454 33.370 31.823 0.155 0.000 0.988 130 V HN 0.745 nan 8.190 nan 0.000 0.431 131 N N 2.464 121.251 118.700 0.146 0.000 2.400 131 N HA 0.704 5.444 4.740 0.001 0.000 0.288 131 N C -0.640 174.960 175.510 0.149 0.000 1.024 131 N CA -0.150 52.979 53.050 0.132 0.000 0.894 131 N CB 1.511 40.052 38.487 0.090 0.000 1.173 131 N HN 0.918 nan 8.380 nan 0.000 0.487 132 S N 1.508 117.296 115.700 0.146 0.000 2.556 132 S HA 0.851 5.321 4.470 0.001 0.000 0.271 132 S C -0.982 173.702 174.600 0.141 0.000 1.135 132 S CA -0.995 57.289 58.200 0.140 0.000 0.858 132 S CB 1.379 64.657 63.200 0.130 0.000 1.114 132 S HN 0.587 nan 8.310 nan 0.000 0.468 133 A N 1.378 124.276 122.820 0.129 0.000 2.281 133 A HA 0.980 5.301 4.320 0.001 0.000 0.329 133 A C -0.580 177.127 177.584 0.204 0.000 1.122 133 A CA -0.861 51.232 52.037 0.093 0.000 0.850 133 A CB 0.358 19.375 19.000 0.029 0.000 1.207 133 A HN 1.770 nan 8.150 nan 0.000 0.495 134 F N -1.477 118.514 119.950 0.067 0.000 2.693 134 F HA 0.772 5.300 4.527 0.001 0.000 0.309 134 F C -1.520 174.343 175.800 0.104 0.000 1.129 134 F CA -1.250 56.803 58.000 0.087 0.000 0.948 134 F CB 1.021 40.083 39.000 0.104 0.000 1.315 134 F HN 0.367 nan 8.300 nan 0.000 0.447 135 I N 3.319 124.078 120.570 0.313 0.000 2.436 135 I HA 0.424 4.594 4.170 0.001 0.000 0.289 135 I C -1.292 175.058 176.117 0.387 0.000 1.010 135 I CA -0.802 60.659 61.300 0.268 0.000 1.098 135 I CB 2.042 40.128 38.000 0.143 0.000 1.266 135 I HN 0.698 nan 8.210 nan 0.000 0.434 136 L N 7.226 128.723 121.223 0.456 0.000 2.276 136 L HA 0.398 4.738 4.340 0.001 0.000 0.286 136 L C -1.300 175.698 176.870 0.213 0.000 1.024 136 L CA -0.636 54.313 54.840 0.181 0.000 0.826 136 L CB 0.840 42.906 42.059 0.012 0.000 1.211 136 L HN 0.542 nan 8.230 nan 0.000 0.422 137 Y N 6.117 126.406 120.300 -0.019 0.000 2.454 137 Y HA 0.362 4.912 4.550 0.001 0.000 0.345 137 Y C -0.233 175.644 175.900 -0.038 0.000 0.970 137 Y CA -0.457 57.634 58.100 -0.014 0.000 1.204 137 Y CB 0.290 38.733 38.460 -0.029 0.000 1.122 137 Y HN 0.510 nan 8.280 nan 0.000 0.514 138 R N 6.231 126.604 120.500 -0.211 0.000 2.346 138 R HA 0.295 4.636 4.340 0.001 0.000 0.311 138 R C -1.410 174.725 176.300 -0.275 0.000 0.983 138 R CA -0.293 55.726 56.100 -0.136 0.000 0.880 138 R CB 1.034 31.342 30.300 0.012 0.000 1.100 138 R HN 0.880 nan 8.270 nan 0.000 0.453 139 N N 3.593 122.233 118.700 -0.099 0.000 2.296 139 N HA 0.296 5.036 4.740 0.001 0.000 0.294 139 N C -1.457 174.045 175.510 -0.013 0.000 1.033 139 N CA -0.470 52.543 53.050 -0.062 0.000 0.839 139 N CB 2.080 40.620 38.487 0.088 0.000 1.395 139 N HN 0.591 nan 8.380 nan 0.000 0.479 140 R N 4.376 124.863 120.500 -0.021 0.000 2.686 140 R HA 0.444 4.785 4.340 0.001 0.000 0.283 140 R C 0.702 177.003 176.300 0.002 0.000 0.978 140 R CA -0.309 55.789 56.100 -0.004 0.000 0.897 140 R CB 1.156 31.450 30.300 -0.009 0.000 1.192 140 R HN 0.705 nan 8.270 nan 0.000 0.457 141 L N 0.740 121.970 121.223 0.013 0.000 5.352 141 L HA -0.493 3.847 4.340 0.001 0.000 0.053 141 L C 1.391 178.267 176.870 0.010 0.000 2.872 141 L CA 2.011 56.858 54.840 0.013 0.000 1.575 141 L CB -0.966 41.099 42.059 0.009 0.000 2.871 141 L HN 0.815 nan 8.230 nan 0.000 0.934 142 E N -0.706 119.497 120.200 0.004 0.000 2.022 142 E HA -0.009 4.341 4.350 0.001 0.000 0.190 142 E C 1.584 178.185 176.600 0.003 0.000 0.973 142 E CA 1.176 57.578 56.400 0.004 0.000 0.816 142 E CB 0.138 29.838 29.700 -0.000 0.000 0.781 142 E HN 0.397 nan 8.360 nan 0.000 0.456 143 R N 0.243 120.740 120.500 -0.005 0.000 2.531 143 R HA 0.160 4.501 4.340 0.001 0.000 0.316 143 R C 0.135 176.421 176.300 -0.023 0.000 0.955 143 R CA -0.077 56.018 56.100 -0.008 0.000 1.120 143 R CB 0.422 30.716 30.300 -0.010 0.000 1.361 143 R HN 0.153 nan 8.270 nan 0.000 0.534 144 Q N 1.870 121.652 119.800 -0.031 0.000 2.297 144 Q HA 0.218 4.558 4.340 0.001 0.000 0.267 144 Q C -1.064 174.880 176.000 -0.092 0.000 1.006 144 Q CA 0.266 56.036 55.803 -0.055 0.000 0.896 144 Q CB 0.913 29.625 28.738 -0.044 0.000 1.186 144 Q HN -0.140 nan 8.270 nan 0.000 0.392 145 V N 5.142 124.972 119.914 -0.141 0.000 2.577 145 V HA 0.345 4.465 4.120 0.001 0.000 0.303 145 V C -1.038 174.869 176.094 -0.313 0.000 1.042 145 V CA -0.807 61.334 62.300 -0.266 0.000 0.872 145 V CB 2.107 33.789 31.823 -0.236 0.000 0.998 145 V HN 0.832 nan 8.190 nan 0.000 0.423 146 D N 5.426 125.582 120.400 -0.406 0.000 2.593 146 D HA 0.533 5.174 4.640 0.001 0.000 0.251 146 D C -0.701 175.222 176.300 -0.627 0.000 1.140 146 D CA -0.145 53.563 54.000 -0.487 0.000 0.855 146 D CB 2.875 43.435 40.800 -0.401 0.000 1.267 146 D HN 0.333 nan 8.370 nan 0.000 0.532 147 I N 2.435 122.644 120.570 -0.603 0.000 2.339 147 I HA 0.327 4.497 4.170 0.001 0.000 0.290 147 I C -0.508 175.340 176.117 -0.448 0.000 0.994 147 I CA -0.658 60.411 61.300 -0.384 0.000 1.191 147 I CB 0.679 38.579 38.000 -0.167 0.000 1.343 147 I HN 0.091 nan 8.210 nan 0.000 0.458 148 F N 4.683 124.670 119.950 0.063 0.000 2.458 148 F HA 0.807 5.334 4.527 0.001 0.000 0.330 148 F C 0.401 176.264 175.800 0.105 0.000 1.082 148 F CA -0.647 57.443 58.000 0.149 0.000 0.995 148 F CB 1.792 41.028 39.000 0.394 0.000 1.170 148 F HN 0.413 nan 8.300 nan 0.000 0.478 149 A N 1.240 124.142 122.820 0.135 0.000 2.475 149 A HA 0.960 5.281 4.320 0.001 0.000 0.301 149 A C -0.441 176.904 177.584 -0.400 0.000 1.059 149 A CA -0.105 51.818 52.037 -0.190 0.000 0.710 149 A CB 1.672 20.599 19.000 -0.121 0.000 1.288 149 A HN 1.203 nan 8.150 nan 0.000 0.408 150 G N 0.140 108.395 108.800 -0.908 0.000 2.341 150 G HA2 0.545 4.506 3.960 0.001 0.000 0.299 150 G HA3 0.545 4.506 3.960 0.001 0.000 0.299 150 G C -1.435 173.086 174.900 -0.633 0.000 1.274 150 G CA 0.013 44.734 45.100 -0.632 0.000 0.853 150 G HN 1.234 nan 8.290 nan 0.000 0.493 151 E N -0.644 119.470 120.200 -0.143 0.000 2.256 151 E HA 0.783 5.133 4.350 0.001 0.000 0.267 151 E C -0.865 175.886 176.600 0.252 0.000 0.892 151 E CA -1.017 55.426 56.400 0.072 0.000 0.775 151 E CB 2.493 32.214 29.700 0.034 0.000 1.207 151 E HN 0.358 nan 8.360 nan 0.000 0.420 152 R N 1.215 121.871 120.500 0.259 0.000 2.407 152 R HA 0.410 4.751 4.340 0.001 0.000 0.303 152 R C -0.521 175.852 176.300 0.122 0.000 0.981 152 R CA -0.500 55.699 56.100 0.164 0.000 0.905 152 R CB 1.437 31.783 30.300 0.077 0.000 1.099 152 R HN 0.448 nan 8.270 nan 0.000 0.459 153 R N 2.391 122.952 120.500 0.102 0.000 2.310 153 R HA 0.285 4.626 4.340 0.001 0.000 0.316 153 R C -1.117 175.260 176.300 0.129 0.000 1.004 153 R CA -0.737 55.425 56.100 0.105 0.000 0.900 153 R CB 1.173 31.515 30.300 0.070 0.000 1.152 153 R HN 0.492 nan 8.270 nan 0.000 0.513 154 D N 1.456 121.959 120.400 0.172 0.000 2.252 154 D HA 0.317 4.958 4.640 0.001 0.000 0.245 154 D C -0.529 175.869 176.300 0.164 0.000 1.009 154 D CA -0.547 53.573 54.000 0.201 0.000 0.870 154 D CB 2.554 43.543 40.800 0.315 0.000 1.251 154 D HN 0.022 nan 8.370 nan 0.000 0.460 155 V N 2.655 122.655 119.914 0.144 0.000 2.384 155 V HA 0.412 4.533 4.120 0.001 0.000 0.287 155 V C -0.180 175.983 176.094 0.116 0.000 1.020 155 V CA -0.654 61.713 62.300 0.113 0.000 0.850 155 V CB 1.061 32.930 31.823 0.077 0.000 0.987 155 V HN 0.315 nan 8.190 nan 0.000 0.436 156 L N 5.728 127.023 121.223 0.120 0.000 2.341 156 L HA 0.657 4.997 4.340 0.001 0.000 0.278 156 L C -0.020 176.944 176.870 0.157 0.000 1.005 156 L CA -0.659 54.250 54.840 0.116 0.000 0.818 156 L CB 2.105 44.169 42.059 0.008 0.000 1.259 156 L HN 0.525 nan 8.230 nan 0.000 0.418 157 R N 2.102 122.665 120.500 0.105 0.000 2.532 157 R HA 0.486 4.827 4.340 0.001 0.000 0.295 157 R C -0.576 175.767 176.300 0.072 0.000 0.968 157 R CA -0.930 55.193 56.100 0.039 0.000 0.916 157 R CB 1.780 32.058 30.300 -0.035 0.000 1.124 157 R HN 0.501 nan 8.270 nan 0.000 0.463 158 R N 1.266 121.758 120.500 -0.015 0.000 2.522 158 R HA 0.239 4.579 4.340 0.001 0.000 0.284 158 R C -0.383 175.784 176.300 -0.222 0.000 1.032 158 R CA 0.181 56.117 56.100 -0.274 0.000 1.049 158 R CB 0.677 30.832 30.300 -0.243 0.000 0.956 158 R HN 0.555 nan 8.270 nan 0.000 0.422 159 A N 1.620 124.277 122.820 -0.271 0.000 2.479 159 A HA 0.249 4.569 4.320 0.001 0.000 0.296 159 A C -0.682 176.807 177.584 -0.158 0.000 1.121 159 A CA -0.742 51.194 52.037 -0.168 0.000 0.743 159 A CB 1.695 20.623 19.000 -0.120 0.000 1.323 159 A HN 0.656 nan 8.150 nan 0.000 0.415 160 D N 0.137 120.472 120.400 -0.109 0.000 2.706 160 D HA 0.174 4.815 4.640 0.001 0.000 0.236 160 D C 0.329 176.593 176.300 -0.061 0.000 1.231 160 D CA 0.067 54.015 54.000 -0.086 0.000 0.828 160 D CB -0.407 40.351 40.800 -0.070 0.000 1.015 160 D HN 0.609 nan 8.370 nan 0.000 0.484 161 N N -1.711 116.955 118.700 -0.056 0.000 2.566 161 N HA 0.084 4.825 4.740 0.001 0.000 0.299 161 N C 0.961 176.470 175.510 -0.001 0.000 1.277 161 N CA -0.695 52.342 53.050 -0.022 0.000 0.965 161 N CB 0.095 38.575 38.487 -0.012 0.000 1.142 161 N HN -0.223 nan 8.380 nan 0.000 0.596 162 N N -1.360 117.358 118.700 0.029 0.000 2.289 162 N HA -0.075 4.666 4.740 0.001 0.000 0.184 162 N C 0.454 176.008 175.510 0.074 0.000 1.016 162 N CA 0.870 53.947 53.050 0.045 0.000 0.872 162 N CB -0.002 38.518 38.487 0.054 0.000 0.973 162 N HN 0.387 nan 8.380 nan 0.000 0.433 163 L N -0.743 120.555 121.223 0.126 0.000 2.616 163 L HA 0.298 4.639 4.340 0.001 0.000 0.229 163 L C 1.466 178.438 176.870 0.170 0.000 1.110 163 L CA 0.601 55.575 54.840 0.224 0.000 0.884 163 L CB 0.340 42.655 42.059 0.427 0.000 1.115 163 L HN 0.226 nan 8.230 nan 0.000 0.481 164 G N -1.138 107.657 108.800 -0.009 0.000 2.176 164 G HA2 -0.294 3.666 3.960 0.001 0.000 0.253 164 G HA3 -0.294 3.666 3.960 0.001 0.000 0.253 164 G C 0.221 174.757 174.900 -0.607 0.000 0.979 164 G CA -0.031 44.909 45.100 -0.268 0.000 0.641 164 G HN 0.186 nan 8.290 nan 0.000 0.530 165 F N 0.829 120.617 119.950 -0.269 0.000 2.588 165 F HA 0.686 5.214 4.527 0.001 0.000 0.310 165 F C 0.409 176.001 175.800 -0.347 0.000 1.082 165 F CA -0.270 57.434 58.000 -0.494 0.000 0.929 165 F CB 2.382 40.633 39.000 -1.247 0.000 1.254 165 F HN 0.318 nan 8.300 nan 0.000 0.455 166 S N 1.934 117.604 115.700 -0.051 0.000 2.568 166 S HA 0.785 5.256 4.470 0.001 0.000 0.302 166 S C -0.922 173.692 174.600 0.023 0.000 1.082 166 S CA -0.745 57.445 58.200 -0.016 0.000 1.009 166 S CB 1.319 64.490 63.200 -0.047 0.000 1.069 166 S HN 0.494 nan 8.310 nan 0.000 0.500 167 I N 2.752 123.364 120.570 0.069 0.000 2.301 167 I HA 0.388 4.558 4.170 0.001 0.000 0.292 167 I C 1.128 177.293 176.117 0.079 0.000 1.046 167 I CA -0.614 60.759 61.300 0.122 0.000 1.282 167 I CB 1.089 39.202 38.000 0.188 0.000 1.409 167 I HN 0.921 nan 8.210 nan 0.000 0.484 168 A N 6.038 128.909 122.820 0.086 0.000 2.132 168 A HA 0.163 4.484 4.320 0.001 0.000 0.213 168 A C 0.853 178.516 177.584 0.131 0.000 1.154 168 A CA 0.744 52.828 52.037 0.078 0.000 0.753 168 A CB 0.187 19.218 19.000 0.050 0.000 0.826 168 A HN 0.698 nan 8.150 nan 0.000 0.469 169 K N -1.025 119.469 120.400 0.156 0.000 2.572 169 K HA 0.472 4.792 4.320 0.001 0.000 0.263 169 K C -1.609 175.109 176.600 0.196 0.000 0.932 169 K CA -0.624 55.775 56.287 0.187 0.000 0.838 169 K CB 1.596 34.181 32.500 0.142 0.000 1.366 169 K HN 0.229 nan 8.250 nan 0.000 0.425 170 R N 2.251 122.875 120.500 0.206 0.000 2.510 170 R HA 0.366 4.707 4.340 0.001 0.000 0.287 170 R C -1.688 174.652 176.300 0.066 0.000 1.084 170 R CA -0.342 55.844 56.100 0.142 0.000 0.934 170 R CB 2.070 32.469 30.300 0.167 0.000 1.201 170 R HN 0.572 nan 8.270 nan 0.000 0.431 171 T N 5.699 120.293 114.554 0.066 0.000 2.797 171 T HA 0.487 4.838 4.350 0.001 0.000 0.279 171 T C -0.235 174.446 174.700 -0.032 0.000 0.991 171 T CA -0.449 61.681 62.100 0.050 0.000 0.979 171 T CB 0.986 69.934 68.868 0.133 0.000 0.943 171 T HN 0.422 nan 8.240 nan 0.000 0.444 172 I N 3.886 124.381 120.570 -0.125 0.000 2.390 172 I HA 0.343 4.513 4.170 0.001 0.000 0.283 172 I C -0.481 175.596 176.117 -0.066 0.000 1.016 172 I CA -0.580 60.664 61.300 -0.093 0.000 1.151 172 I CB 1.012 38.857 38.000 -0.257 0.000 1.293 172 I HN 0.353 nan 8.210 nan 0.000 0.458 173 L N 6.874 128.107 121.223 0.018 0.000 2.255 173 L HA 0.441 4.782 4.340 0.001 0.000 0.289 173 L C -0.526 176.389 176.870 0.074 0.000 1.046 173 L CA -0.547 54.337 54.840 0.073 0.000 0.816 173 L CB 0.905 42.993 42.059 0.048 0.000 1.197 173 L HN 0.426 nan 8.230 nan 0.000 0.427 174 L N 3.290 124.558 121.223 0.075 0.000 2.307 174 L HA 0.308 4.648 4.340 0.001 0.000 0.282 174 L C 0.094 176.978 176.870 0.023 0.000 1.051 174 L CA 0.027 54.880 54.840 0.022 0.000 0.804 174 L CB 1.285 43.339 42.059 -0.008 0.000 1.197 174 L HN 0.422 nan 8.230 nan 0.000 0.431 175 D N 5.679 126.072 120.400 -0.011 0.000 2.551 175 D HA 0.472 5.113 4.640 0.001 0.000 0.223 175 D C -0.402 175.891 176.300 -0.011 0.000 1.144 175 D CA 0.289 54.277 54.000 -0.021 0.000 1.025 175 D CB 0.407 41.179 40.800 -0.046 0.000 1.085 175 D HN 0.554 nan 8.370 nan 0.000 0.506 176 A N 0.322 123.136 122.820 -0.011 0.000 2.590 176 A HA 0.459 4.780 4.320 0.001 0.000 0.296 176 A C 0.472 178.048 177.584 -0.014 0.000 1.050 176 A CA -0.525 51.506 52.037 -0.010 0.000 0.697 176 A CB 0.942 19.951 19.000 0.015 0.000 1.277 176 A HN 0.203 nan 8.150 nan 0.000 0.411 177 S N 0.075 115.766 115.700 -0.016 0.000 2.826 177 S HA 0.253 4.724 4.470 0.001 0.000 0.193 177 S C 0.720 175.337 174.600 0.027 0.000 0.838 177 S CA 0.957 59.153 58.200 -0.006 0.000 0.844 177 S CB -0.548 62.633 63.200 -0.032 0.000 0.816 177 S HN 0.950 nan 8.310 nan 0.000 0.626 178 T N 4.393 118.952 114.554 0.009 0.000 2.853 178 T HA 0.398 4.749 4.350 0.001 0.000 0.298 178 T C -0.510 174.192 174.700 0.003 0.000 0.978 178 T CA -0.271 61.837 62.100 0.013 0.000 1.152 178 T CB 0.108 68.975 68.868 -0.002 0.000 0.914 178 T HN 0.087 nan 8.240 nan 0.000 0.539 179 L N 4.584 125.811 121.223 0.007 0.000 2.418 179 L HA 0.171 4.512 4.340 0.001 0.000 0.274 179 L C 1.335 178.199 176.870 -0.010 0.000 1.135 179 L CA 0.220 55.057 54.840 -0.005 0.000 0.870 179 L CB 0.094 42.138 42.059 -0.025 0.000 1.154 179 L HN 0.692 nan 8.230 nan 0.000 0.462 180 L N 0.928 122.126 121.223 -0.041 0.000 2.341 180 L HA 0.050 4.391 4.340 0.001 0.000 0.214 180 L C 1.370 178.193 176.870 -0.079 0.000 1.115 180 L CA 0.228 55.023 54.840 -0.074 0.000 0.820 180 L CB -0.203 41.786 42.059 -0.117 0.000 0.944 180 L HN 0.651 nan 8.230 nan 0.000 0.452 181 S N 0.854 116.519 115.700 -0.058 0.000 2.603 181 S HA 0.024 4.494 4.470 0.001 0.000 0.268 181 S C 1.366 175.984 174.600 0.029 0.000 1.317 181 S CA -0.563 57.634 58.200 -0.004 0.000 1.012 181 S CB 0.653 63.948 63.200 0.158 0.000 0.926 181 S HN 0.403 nan 8.310 nan 0.000 0.539 182 N N 2.051 120.764 118.700 0.022 0.000 2.409 182 N HA -0.051 4.689 4.740 0.001 0.000 0.179 182 N C 0.007 175.534 175.510 0.028 0.000 1.032 182 N CA 0.601 53.662 53.050 0.017 0.000 0.898 182 N CB -0.708 37.783 38.487 0.006 0.000 0.971 182 N HN 0.718 nan 8.380 nan 0.000 0.441 183 N N -0.638 118.093 118.700 0.052 0.000 3.020 183 N HA 0.296 5.036 4.740 0.001 0.000 0.248 183 N C -1.627 173.930 175.510 0.078 0.000 1.480 183 N CA -0.870 52.205 53.050 0.040 0.000 0.874 183 N CB 0.671 39.166 38.487 0.013 0.000 1.433 183 N HN -0.024 nan 8.380 nan 0.000 0.530 184 L N 0.935 122.179 121.223 0.033 0.000 2.709 184 L HA 0.406 4.747 4.340 0.001 0.000 0.236 184 L C 0.757 177.632 176.870 0.007 0.000 1.266 184 L CA -0.456 54.425 54.840 0.067 0.000 0.987 184 L CB 0.644 42.805 42.059 0.170 0.000 1.306 184 L HN 0.787 nan 8.230 nan 0.000 0.467 185 S N -0.389 115.266 115.700 -0.076 0.000 2.603 185 S HA 0.111 4.581 4.470 0.001 0.000 0.220 185 S C 0.788 175.183 174.600 -0.343 0.000 0.967 185 S CA -0.310 57.784 58.200 -0.177 0.000 0.920 185 S CB 0.015 63.151 63.200 -0.107 0.000 0.773 185 S HN 0.515 nan 8.310 nan 0.000 0.529 186 M N 0.074 119.461 119.600 -0.354 0.000 2.573 186 M HA 0.654 5.134 4.480 0.001 0.000 0.309 186 M C -1.360 174.539 176.300 -0.667 0.000 1.202 186 M CA -1.081 53.940 55.300 -0.466 0.000 0.975 186 M CB -0.112 32.239 32.600 -0.415 0.000 1.600 186 M HN -0.011 nan 8.290 nan 0.000 0.479 187 F N 0.856 120.591 119.950 -0.359 0.000 2.425 187 F HA 0.678 5.206 4.527 0.001 0.000 0.331 187 F C -0.488 175.059 175.800 -0.423 0.000 1.085 187 F CA -0.262 57.509 58.000 -0.382 0.000 1.028 187 F CB 1.283 39.859 39.000 -0.706 0.000 1.177 187 F HN 0.447 nan 8.300 nan 0.000 0.487 188 F N 0.000 119.987 119.950 0.061 0.000 2.286 188 F HA 0.000 4.528 4.527 0.001 0.000 0.279 188 F CA 0.000 57.940 58.000 -0.100 0.000 1.383 188 F CB 0.000 38.835 39.000 -0.275 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574