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 1inc_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.123 176.094 0.048 0.000 1.182 16 V CA 0.000 62.328 62.300 0.047 0.000 1.235 16 V CB 0.000 31.839 31.823 0.027 0.000 1.184 17 V N 3.507 123.451 119.914 0.050 0.000 2.530 17 V HA 0.639 4.758 4.120 -0.001 0.000 0.282 17 V C 1.354 177.476 176.094 0.047 0.000 1.048 17 V CA 1.107 63.435 62.300 0.046 0.000 0.997 17 V CB 1.071 32.920 31.823 0.043 0.000 0.987 17 V HN 1.654 nan 8.190 nan 0.000 0.477 18 G N 3.593 112.421 108.800 0.047 0.000 2.198 18 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.257 18 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.257 18 G C 0.478 175.416 174.900 0.063 0.000 1.042 18 G CA 0.058 45.189 45.100 0.051 0.000 0.791 18 G HN 1.312 nan 8.290 nan 0.000 0.502 19 G N -0.989 107.849 108.800 0.062 0.000 2.563 19 G HA2 0.825 4.784 3.960 -0.001 0.000 0.283 19 G HA3 0.825 4.784 3.960 -0.001 0.000 0.283 19 G C 0.294 175.243 174.900 0.081 0.000 1.309 19 G CA 0.574 45.719 45.100 0.075 0.000 1.022 19 G HN 1.451 nan 8.290 nan 0.000 0.501 20 T N -2.483 112.130 114.554 0.098 0.000 2.900 20 T HA 0.476 4.825 4.350 -0.001 0.000 0.295 20 T C -0.308 174.444 174.700 0.088 0.000 1.044 20 T CA -0.719 61.435 62.100 0.090 0.000 0.995 20 T CB 2.136 71.064 68.868 0.100 0.000 1.072 20 T HN 0.561 nan 8.240 nan 0.000 0.473 21 E N 1.275 121.522 120.200 0.079 0.000 2.694 21 E HA 0.273 4.622 4.350 -0.001 0.000 0.250 21 E C 0.396 177.067 176.600 0.117 0.000 0.963 21 E CA -0.291 56.166 56.400 0.096 0.000 0.949 21 E CB 0.211 29.975 29.700 0.107 0.000 0.911 21 E HN 0.839 nan 8.360 nan 0.000 0.500 22 A N 5.012 127.925 122.820 0.155 0.000 2.386 22 A HA 0.087 4.406 4.320 -0.001 0.000 0.248 22 A C 0.119 177.763 177.584 0.100 0.000 1.082 22 A CA -0.341 51.801 52.037 0.175 0.000 0.789 22 A CB 0.472 19.643 19.000 0.285 0.000 1.025 22 A HN 0.734 nan 8.150 nan 0.000 0.490 23 Q N 0.313 120.092 119.800 -0.034 0.000 2.432 23 Q HA 0.085 4.424 4.340 -0.001 0.000 0.264 23 Q C 1.014 176.920 176.000 -0.158 0.000 1.035 23 Q CA -0.235 55.493 55.803 -0.125 0.000 0.908 23 Q CB 0.744 29.377 28.738 -0.174 0.000 1.280 23 Q HN 0.800 nan 8.270 nan 0.000 0.455 24 R N 1.648 121.991 120.500 -0.262 0.000 2.159 24 R HA -0.183 4.156 4.340 -0.001 0.000 0.237 24 R C 0.982 177.281 176.300 -0.001 0.000 1.131 24 R CA 1.896 57.828 56.100 -0.281 0.000 0.982 24 R CB 0.155 30.317 30.300 -0.231 0.000 0.868 24 R HN 0.717 nan 8.270 nan 0.000 0.453 25 N N -1.589 117.060 118.700 -0.085 0.000 2.171 25 N HA 0.035 4.774 4.740 -0.001 0.000 0.212 25 N C 0.551 175.901 175.510 -0.267 0.000 1.184 25 N CA -0.004 52.971 53.050 -0.124 0.000 0.888 25 N CB 0.459 38.818 38.487 -0.213 0.000 1.038 25 N HN -0.081 nan 8.380 nan 0.000 0.517 26 S N -0.041 115.417 115.700 -0.403 0.000 2.382 26 S HA -0.038 4.431 4.470 -0.001 0.000 0.228 26 S C -0.143 173.895 174.600 -0.935 0.000 1.027 26 S CA 0.873 58.560 58.200 -0.854 0.000 0.991 26 S CB -0.289 62.093 63.200 -1.363 0.000 0.823 26 S HN 0.615 nan 8.310 nan 0.000 0.469 27 W N 1.818 123.019 121.300 -0.166 0.000 1.817 27 W HA 0.398 5.057 4.660 -0.001 0.000 0.289 27 W C -2.354 174.154 176.519 -0.018 0.000 0.841 27 W CA -1.631 55.609 57.345 -0.174 0.000 2.216 27 W CB 0.318 29.627 29.460 -0.253 0.000 2.396 27 W HN 0.087 nan 8.180 nan 0.000 0.421 28 P HA -0.068 nan 4.420 nan 0.000 0.245 28 P C 1.360 178.764 177.300 0.173 0.000 1.212 28 P CA 0.943 64.134 63.100 0.152 0.000 0.774 28 P CB 0.327 32.065 31.700 0.063 0.000 0.999 29 S N -2.028 113.802 115.700 0.216 0.000 2.593 29 S HA 0.023 4.492 4.470 -0.001 0.000 0.217 29 S C 1.033 175.768 174.600 0.225 0.000 0.966 29 S CA -0.244 58.084 58.200 0.213 0.000 0.914 29 S CB -0.665 62.668 63.200 0.221 0.000 0.776 29 S HN -0.005 nan 8.310 nan 0.000 0.523 30 Q N 1.982 121.938 119.800 0.259 0.000 2.311 30 Q HA 0.483 4.822 4.340 -0.001 0.000 0.272 30 Q C -0.422 175.747 176.000 0.281 0.000 1.012 30 Q CA -0.118 55.832 55.803 0.245 0.000 0.891 30 Q CB 0.357 29.207 28.738 0.188 0.000 1.201 30 Q HN 0.654 nan 8.270 nan 0.000 0.391 31 I N -0.340 120.405 120.570 0.291 0.000 2.846 31 I HA 0.661 4.830 4.170 -0.001 0.000 0.307 31 I C -0.585 175.764 176.117 0.387 0.000 1.053 31 I CA -0.770 60.698 61.300 0.280 0.000 1.050 31 I CB 2.387 40.477 38.000 0.150 0.000 1.239 31 I HN 0.402 nan 8.210 nan 0.000 0.439 32 S N 3.492 119.321 115.700 0.216 0.000 2.457 32 S HA 0.618 5.087 4.470 -0.001 0.000 0.289 32 S C -0.712 173.911 174.600 0.038 0.000 1.163 32 S CA -0.525 57.740 58.200 0.108 0.000 1.078 32 S CB 0.534 63.594 63.200 -0.232 0.000 0.987 32 S HN 0.663 nan 8.310 nan 0.000 0.482 33 L N 6.132 127.359 121.223 0.007 0.000 2.261 33 L HA 0.466 4.805 4.340 -0.001 0.000 0.289 33 L C -0.324 176.515 176.870 -0.051 0.000 1.059 33 L CA 0.540 55.362 54.840 -0.030 0.000 0.816 33 L CB 0.743 42.793 42.059 -0.015 0.000 1.191 33 L HN 0.713 nan 8.230 nan 0.000 0.431 34 Q N 3.936 123.759 119.800 0.038 0.000 2.377 34 Q HA 0.366 4.705 4.340 -0.001 0.000 0.271 34 Q C -1.099 175.128 176.000 0.378 0.000 1.077 34 Q CA -0.657 55.238 55.803 0.153 0.000 0.820 34 Q CB 2.451 31.244 28.738 0.092 0.000 1.347 34 Q HN 0.683 nan 8.270 nan 0.000 0.444 35 Y N -1.205 119.270 120.300 0.292 0.000 2.603 35 Y HA 0.345 4.893 4.550 -0.002 0.000 0.165 35 Y C 1.506 177.418 175.900 0.020 0.000 1.186 35 Y CA -0.532 57.705 58.100 0.229 0.000 1.600 35 Y CB -0.705 37.792 38.460 0.062 0.000 1.092 35 Y HN 0.486 nan 8.280 nan 0.000 0.430 36 S N 0.656 116.251 115.700 -0.174 0.000 2.872 36 S HA 0.051 4.520 4.470 -0.001 0.000 0.240 36 S C 0.432 174.903 174.600 -0.216 0.000 0.983 36 S CA 0.677 58.763 58.200 -0.190 0.000 1.012 36 S CB -1.315 61.816 63.200 -0.115 0.000 0.797 36 S HN 0.613 nan 8.310 nan 0.000 0.540 37 S N -1.026 114.511 115.700 -0.272 0.000 2.806 37 S HA 0.773 5.242 4.470 -0.001 0.000 0.315 37 S C -1.762 172.595 174.600 -0.404 0.000 1.127 37 S CA -0.828 57.240 58.200 -0.220 0.000 0.918 37 S CB 0.703 63.829 63.200 -0.124 0.000 1.240 37 S HN 0.476 nan 8.310 nan 0.000 0.552 38 W N 0.622 121.818 121.300 -0.173 0.000 2.739 38 W HA 0.733 5.393 4.660 0.000 0.000 0.331 38 W C -0.355 176.014 176.519 -0.249 0.000 1.049 38 W CA -0.533 56.679 57.345 -0.221 0.000 1.234 38 W CB 1.935 31.311 29.460 -0.141 0.000 1.404 38 W HN 0.819 nan 8.180 nan 0.000 0.477 39 A N 1.735 124.461 122.820 -0.158 0.000 2.374 39 A HA 0.517 4.836 4.320 -0.001 0.000 0.317 39 A C -1.487 176.095 177.584 -0.003 0.000 1.094 39 A CA -0.838 51.111 52.037 -0.146 0.000 0.765 39 A CB 0.762 19.549 19.000 -0.355 0.000 1.268 39 A HN 0.738 nan 8.150 nan 0.000 0.438 40 H N 0.588 119.654 119.070 -0.007 0.000 2.929 40 H HA 0.366 4.921 4.556 -0.002 0.000 0.317 40 H C 0.907 176.320 175.328 0.143 0.000 1.031 40 H CA 1.719 57.778 56.048 0.018 0.000 1.466 40 H CB 1.137 30.857 29.762 -0.069 0.000 1.482 40 H HN 0.578 nan 8.280 nan 0.000 0.561 41 T N 3.021 117.343 114.554 -0.386 0.000 2.964 41 T HA 0.254 4.603 4.350 -0.001 0.000 0.250 41 T C -0.449 174.091 174.700 -0.267 0.000 0.982 41 T CA 0.441 62.458 62.100 -0.138 0.000 0.959 41 T CB 0.159 69.065 68.868 0.064 0.000 1.141 41 T HN 0.616 nan 8.240 nan 0.000 0.494 42 c N 0.204 118.505 118.600 -0.498 0.000 3.288 42 c HA 0.776 5.345 4.570 -0.001 0.000 0.318 42 c C 0.721 174.784 174.090 -0.044 0.000 1.356 42 c CA -1.238 54.979 56.329 -0.185 0.000 1.359 42 c CB 1.178 43.647 42.510 -0.068 0.000 1.688 42 c HN 0.528 nan 8.230 nan 0.000 0.467 43 G N -0.057 108.838 108.800 0.159 0.000 2.547 43 G HA2 0.738 4.697 3.960 -0.001 0.000 0.291 43 G HA3 0.738 4.697 3.960 -0.001 0.000 0.291 43 G C -0.163 174.822 174.900 0.142 0.000 1.211 43 G CA 0.320 45.562 45.100 0.237 0.000 0.950 43 G HN 1.395 nan 8.290 nan 0.000 0.504 44 G N -1.994 106.900 108.800 0.156 0.000 2.550 44 G HA2 0.568 4.527 3.960 -0.001 0.000 0.293 44 G HA3 0.568 4.527 3.960 -0.001 0.000 0.293 44 G C -1.368 173.601 174.900 0.116 0.000 1.402 44 G CA -0.401 44.768 45.100 0.114 0.000 0.784 44 G HN 0.720 nan 8.290 nan 0.000 0.482 45 T N 0.661 115.276 114.554 0.101 0.000 2.879 45 T HA 0.407 4.756 4.350 -0.001 0.000 0.290 45 T C -0.752 174.017 174.700 0.115 0.000 0.993 45 T CA -0.372 61.791 62.100 0.105 0.000 0.975 45 T CB 1.698 70.609 68.868 0.072 0.000 0.981 45 T HN 0.535 nan 8.240 nan 0.000 0.439 46 L N 5.606 126.902 121.223 0.122 0.000 2.485 46 L HA 0.373 4.712 4.340 -0.001 0.000 0.279 46 L C 0.971 177.912 176.870 0.118 0.000 1.124 46 L CA 0.183 55.093 54.840 0.117 0.000 0.888 46 L CB -0.357 41.767 42.059 0.109 0.000 1.217 46 L HN 0.780 nan 8.230 nan 0.000 0.464 47 I N 0.698 121.346 120.570 0.130 0.000 3.708 47 I HA 0.394 4.563 4.170 -0.001 0.000 0.302 47 I C 0.628 176.812 176.117 0.113 0.000 1.255 47 I CA -0.158 61.209 61.300 0.112 0.000 1.362 47 I CB 0.129 38.186 38.000 0.096 0.000 1.100 47 I HN 0.446 nan 8.210 nan 0.000 0.434 48 R N 0.350 120.948 120.500 0.163 0.000 2.836 48 R HA 0.404 4.743 4.340 -0.001 0.000 0.269 48 R C 0.323 176.710 176.300 0.145 0.000 1.010 48 R CA -0.544 55.657 56.100 0.169 0.000 0.930 48 R CB 1.070 31.547 30.300 0.295 0.000 1.218 48 R HN 0.003 nan 8.270 nan 0.000 0.473 49 Q N 0.276 120.139 119.800 0.105 0.000 2.364 49 Q HA -0.112 4.227 4.340 -0.001 0.000 0.207 49 Q C 0.217 176.239 176.000 0.036 0.000 0.970 49 Q CA 1.638 57.479 55.803 0.063 0.000 0.888 49 Q CB 0.065 28.832 28.738 0.048 0.000 0.951 49 Q HN 0.600 nan 8.270 nan 0.000 0.469 50 N N -2.227 116.502 118.700 0.048 0.000 2.200 50 N HA 0.087 4.826 4.740 -0.001 0.000 0.224 50 N C -0.973 174.376 175.510 -0.269 0.000 1.179 50 N CA -0.405 52.588 53.050 -0.095 0.000 0.877 50 N CB 0.545 38.940 38.487 -0.154 0.000 1.072 50 N HN -0.001 nan 8.380 nan 0.000 0.519 51 W N 0.889 122.189 121.300 0.001 0.000 3.042 51 W HA 0.544 5.204 4.660 -0.001 0.000 0.337 51 W C -1.287 175.238 176.519 0.010 0.000 1.086 51 W CA -0.695 56.648 57.345 -0.003 0.000 1.236 51 W CB 1.796 31.244 29.460 -0.020 0.000 1.381 51 W HN -0.321 nan 8.180 nan 0.000 0.472 52 V N 4.936 124.990 119.914 0.233 0.000 2.540 52 V HA 0.448 4.567 4.120 -0.001 0.000 0.302 52 V C -0.170 176.032 176.094 0.179 0.000 1.035 52 V CA -1.088 61.309 62.300 0.162 0.000 0.873 52 V CB 1.800 33.677 31.823 0.090 0.000 0.992 52 V HN 0.611 nan 8.190 nan 0.000 0.428 53 M N 4.716 124.403 119.600 0.144 0.000 2.209 53 M HA 0.645 5.125 4.480 -0.001 0.000 0.355 53 M C -0.392 175.963 176.300 0.093 0.000 1.171 53 M CA 0.525 55.902 55.300 0.129 0.000 1.069 53 M CB 1.470 34.136 32.600 0.109 0.000 1.622 53 M HN 0.775 nan 8.290 nan 0.000 0.459 54 T N 2.698 117.296 114.554 0.073 0.000 2.681 54 T HA 0.796 5.145 4.350 -0.001 0.000 0.296 54 T C -1.429 173.258 174.700 -0.021 0.000 1.157 54 T CA -0.426 61.695 62.100 0.034 0.000 1.025 54 T CB 1.466 70.356 68.868 0.036 0.000 1.441 54 T HN 0.853 nan 8.240 nan 0.000 0.504 55 A N 0.549 123.333 122.820 -0.059 0.000 2.340 55 A HA 0.716 5.035 4.320 -0.001 0.000 0.268 55 A C 1.524 178.966 177.584 -0.237 0.000 1.100 55 A CA 0.301 52.245 52.037 -0.156 0.000 0.803 55 A CB 0.143 19.090 19.000 -0.089 0.000 1.043 55 A HN 1.160 nan 8.150 nan 0.000 0.488 56 A N 0.431 122.943 122.820 -0.513 0.000 1.877 56 A HA -0.179 4.140 4.320 -0.001 0.000 0.216 56 A C 1.900 179.179 177.584 -0.508 0.000 1.186 56 A CA 2.274 53.883 52.037 -0.714 0.000 0.620 56 A CB -1.052 17.027 19.000 -1.535 0.000 0.822 56 A HN 1.104 nan 8.150 nan 0.000 0.443 57 H N -0.446 118.217 119.070 -0.679 0.000 2.466 57 H HA -0.171 4.384 4.556 -0.001 0.000 0.297 57 H C 1.819 177.128 175.328 -0.031 0.000 1.113 57 H CA 1.439 57.429 56.048 -0.097 0.000 1.273 57 H CB -0.652 29.089 29.762 -0.035 0.000 1.371 57 H HN 0.473 nan 8.280 nan 0.000 0.528 58 c N -0.496 118.074 118.600 -0.050 0.000 2.468 58 c HA 0.062 4.632 4.570 -0.001 0.000 0.277 58 c C 2.068 176.118 174.090 -0.066 0.000 1.400 58 c CA 0.754 57.025 56.329 -0.097 0.000 1.770 58 c CB -0.545 41.930 42.510 -0.059 0.000 1.905 58 c HN 0.592 nan 8.230 nan 0.000 0.519 59 V N -2.698 117.199 119.914 -0.029 0.000 3.043 59 V HA 0.301 4.420 4.120 -0.001 0.000 0.357 59 V C 0.787 176.912 176.094 0.052 0.000 1.372 59 V CA 0.411 62.715 62.300 0.007 0.000 1.214 59 V CB -0.617 31.220 31.823 0.023 0.000 1.224 59 V HN 0.151 nan 8.190 nan 0.000 0.507 60 D N 1.236 121.686 120.400 0.084 0.000 2.117 60 D HA -0.015 4.625 4.640 -0.001 0.000 0.198 60 D C 1.260 177.602 176.300 0.070 0.000 0.982 60 D CA 1.020 55.109 54.000 0.148 0.000 0.828 60 D CB 0.124 41.065 40.800 0.235 0.000 0.967 60 D HN 0.350 nan 8.370 nan 0.000 0.464 61 R N 1.229 121.731 120.500 0.004 0.000 2.582 61 R HA 0.180 4.519 4.340 -0.001 0.000 0.271 61 R C 0.181 176.478 176.300 -0.004 0.000 1.078 61 R CA -0.004 56.082 56.100 -0.023 0.000 1.127 61 R CB 0.227 30.468 30.300 -0.098 0.000 1.038 61 R HN 0.179 nan 8.270 nan 0.000 0.500 62 E N 3.160 123.361 120.200 0.002 0.000 1.964 62 E HA 0.187 4.536 4.350 -0.001 0.000 0.264 62 E C -0.193 176.417 176.600 0.017 0.000 1.120 62 E CA -0.051 56.359 56.400 0.017 0.000 1.061 62 E CB 0.219 29.932 29.700 0.022 0.000 1.190 62 E HN 0.217 nan 8.360 nan 0.000 0.459 63 L N 0.528 121.767 121.223 0.026 0.000 2.313 63 L HA 0.458 4.798 4.340 -0.001 0.000 0.268 63 L C 0.656 177.578 176.870 0.087 0.000 1.010 63 L CA -0.891 53.982 54.840 0.055 0.000 0.814 63 L CB 1.757 43.854 42.059 0.063 0.000 1.304 63 L HN 0.152 nan 8.230 nan 0.000 0.441 64 T N 0.584 115.201 114.554 0.104 0.000 2.881 64 T HA 0.694 5.043 4.350 -0.001 0.000 0.278 64 T C -0.448 174.429 174.700 0.295 0.000 0.982 64 T CA -0.528 61.660 62.100 0.147 0.000 0.989 64 T CB 1.279 70.197 68.868 0.084 0.000 1.058 64 T HN 0.731 nan 8.240 nan 0.000 0.529 65 R N -1.421 119.127 120.500 0.080 0.000 2.828 65 R HA 0.589 4.928 4.340 -0.001 0.000 0.280 65 R C -2.439 173.785 176.300 -0.126 0.000 1.020 65 R CA -0.922 55.077 56.100 -0.167 0.000 0.855 65 R CB 0.442 30.388 30.300 -0.590 0.000 1.278 65 R HN 0.376 nan 8.270 nan 0.000 0.495 66 V N 1.652 121.495 119.914 -0.118 0.000 2.513 66 V HA 0.552 4.671 4.120 -0.001 0.000 0.299 66 V C -0.614 175.405 176.094 -0.124 0.000 1.035 66 V CA -0.685 61.565 62.300 -0.083 0.000 0.889 66 V CB 1.907 33.704 31.823 -0.044 0.000 0.988 66 V HN 0.537 nan 8.190 nan 0.000 0.440 67 V N 5.465 125.303 119.914 -0.126 0.000 2.407 67 V HA 0.476 4.596 4.120 -0.001 0.000 0.291 67 V C -0.097 175.927 176.094 -0.116 0.000 1.018 67 V CA -0.741 61.428 62.300 -0.218 0.000 0.842 67 V CB 1.590 33.245 31.823 -0.280 0.000 0.996 67 V HN 0.720 nan 8.190 nan 0.000 0.426 68 V N 2.107 121.949 119.914 -0.120 0.000 2.617 68 V HA 0.956 5.075 4.120 -0.001 0.000 0.298 68 V C 1.054 177.128 176.094 -0.034 0.000 1.048 68 V CA 0.496 62.784 62.300 -0.020 0.000 0.964 68 V CB 0.906 32.730 31.823 0.001 0.000 1.004 68 V HN 1.635 nan 8.190 nan 0.000 0.466 69 G N 2.225 111.072 108.800 0.080 0.000 2.148 69 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.254 69 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.254 69 G C 0.036 174.978 174.900 0.071 0.000 0.981 69 G CA 0.490 45.638 45.100 0.080 0.000 0.670 69 G HN 1.385 nan 8.290 nan 0.000 0.528 70 E N -0.463 119.824 120.200 0.145 0.000 2.313 70 E HA 0.599 4.948 4.350 -0.001 0.000 0.276 70 E C 0.851 177.717 176.600 0.444 0.000 1.031 70 E CA -0.308 56.202 56.400 0.183 0.000 0.857 70 E CB 0.655 30.381 29.700 0.043 0.000 1.040 70 E HN 0.437 nan 8.360 nan 0.000 0.408 71 H N 2.936 122.177 119.070 0.285 0.000 2.179 71 H HA 0.328 4.883 4.556 -0.001 0.000 0.246 71 H C -0.400 175.166 175.328 0.396 0.000 0.904 71 H CA 0.150 56.394 56.048 0.327 0.000 1.113 71 H CB 0.484 30.335 29.762 0.148 0.000 1.396 71 H HN 0.425 nan 8.280 nan 0.000 0.484 72 N N 1.433 120.155 118.700 0.036 0.000 2.469 72 N HA 0.085 4.824 4.740 -0.001 0.000 0.253 72 N C 0.726 176.217 175.510 -0.032 0.000 0.970 72 N CA -0.039 53.023 53.050 0.020 0.000 0.940 72 N CB 1.103 39.627 38.487 0.062 0.000 1.128 72 N HN 0.376 nan 8.380 nan 0.000 0.503 73 L N 3.317 124.468 121.223 -0.120 0.000 2.127 73 L HA -0.153 4.187 4.340 -0.001 0.000 0.211 73 L C 1.012 177.821 176.870 -0.101 0.000 1.089 73 L CA 1.379 56.074 54.840 -0.243 0.000 0.757 73 L CB -0.099 41.754 42.059 -0.344 0.000 0.899 73 L HN 0.566 nan 8.230 nan 0.000 0.434 74 N N -1.665 117.008 118.700 -0.045 0.000 2.280 74 N HA 0.068 4.807 4.740 -0.001 0.000 0.192 74 N C -0.264 175.248 175.510 0.003 0.000 1.109 74 N CA 0.002 53.043 53.050 -0.015 0.000 0.855 74 N CB 0.527 39.012 38.487 -0.004 0.000 0.974 74 N HN 0.320 nan 8.380 nan 0.000 0.482 75 Q N 0.170 119.976 119.800 0.010 0.000 2.379 75 Q HA 0.229 4.568 4.340 -0.001 0.000 0.278 75 Q C -1.430 174.589 176.000 0.031 0.000 1.068 75 Q CA -0.906 54.911 55.803 0.023 0.000 0.816 75 Q CB 1.937 30.695 28.738 0.033 0.000 1.387 75 Q HN 0.052 nan 8.270 nan 0.000 0.413 76 N N 1.323 120.041 118.700 0.030 0.000 2.416 76 N HA 0.010 4.749 4.740 -0.001 0.000 0.265 76 N C 0.066 175.588 175.510 0.020 0.000 1.195 76 N CA 0.415 53.485 53.050 0.033 0.000 0.943 76 N CB 0.503 39.008 38.487 0.029 0.000 1.115 76 N HN 0.496 nan 8.380 nan 0.000 0.481 77 N N 3.160 121.866 118.700 0.010 0.000 2.424 77 N HA 0.037 4.776 4.740 -0.001 0.000 0.178 77 N C 0.838 176.306 175.510 -0.070 0.000 1.060 77 N CA 0.760 53.802 53.050 -0.015 0.000 0.901 77 N CB 0.096 38.581 38.487 -0.005 0.000 0.979 77 N HN 0.785 nan 8.380 nan 0.000 0.451 78 G N 1.135 109.903 108.800 -0.053 0.000 2.168 78 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.257 78 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.257 78 G C 0.916 175.737 174.900 -0.131 0.000 0.997 78 G CA 1.406 46.467 45.100 -0.065 0.000 0.708 78 G HN 0.504 nan 8.290 nan 0.000 0.520 79 T N -2.930 111.509 114.554 -0.191 0.000 2.959 79 T HA 0.397 4.746 4.350 -0.001 0.000 0.254 79 T C 0.637 175.236 174.700 -0.169 0.000 1.003 79 T CA 0.581 62.518 62.100 -0.272 0.000 0.950 79 T CB 0.681 69.174 68.868 -0.625 0.000 1.090 79 T HN 0.370 nan 8.240 nan 0.000 0.503 80 E N 2.235 122.331 120.200 -0.174 0.000 2.442 80 E HA 0.274 4.623 4.350 -0.001 0.000 0.262 80 E C -0.353 176.047 176.600 -0.332 0.000 1.004 80 E CA 0.446 56.657 56.400 -0.314 0.000 0.928 80 E CB 0.312 29.728 29.700 -0.473 0.000 0.937 80 E HN 0.526 nan 8.360 nan 0.000 0.446 81 Q N 1.976 121.540 119.800 -0.393 0.000 2.330 81 Q HA 0.366 4.705 4.340 -0.001 0.000 0.269 81 Q C -1.289 174.452 176.000 -0.433 0.000 1.022 81 Q CA -0.635 54.979 55.803 -0.314 0.000 0.796 81 Q CB 1.423 30.088 28.738 -0.121 0.000 1.271 81 Q HN 0.498 nan 8.270 nan 0.000 0.450 82 Y N 0.925 121.165 120.300 -0.101 0.000 2.342 82 Y HA 0.525 5.074 4.550 -0.001 0.000 0.338 82 Y C -0.302 175.510 175.900 -0.146 0.000 0.965 82 Y CA -0.898 57.105 58.100 -0.162 0.000 1.159 82 Y CB 1.497 39.835 38.460 -0.204 0.000 1.157 82 Y HN 0.341 nan 8.280 nan 0.000 0.486 83 V N 3.416 123.308 119.914 -0.036 0.000 2.577 83 V HA 0.736 4.855 4.120 -0.001 0.000 0.303 83 V C 0.208 176.255 176.094 -0.078 0.000 1.042 83 V CA -0.713 61.555 62.300 -0.053 0.000 0.872 83 V CB 1.562 33.351 31.823 -0.056 0.000 0.998 83 V HN 0.909 nan 8.190 nan 0.000 0.423 84 G N 4.945 113.711 108.800 -0.058 0.000 2.414 84 G HA2 0.349 4.308 3.960 -0.001 0.000 0.236 84 G HA3 0.349 4.308 3.960 -0.001 0.000 0.236 84 G C -0.293 174.579 174.900 -0.047 0.000 1.293 84 G CA -0.110 44.968 45.100 -0.037 0.000 0.869 84 G HN 0.868 nan 8.290 nan 0.000 0.556 85 V N 2.681 122.582 119.914 -0.021 0.000 2.432 85 V HA 0.110 4.230 4.120 -0.001 0.000 0.271 85 V C 1.254 177.323 176.094 -0.041 0.000 1.046 85 V CA -0.121 62.155 62.300 -0.040 0.000 0.945 85 V CB 1.308 33.126 31.823 -0.008 0.000 0.992 85 V HN 1.010 nan 8.190 nan 0.000 0.471 86 Q N 3.931 123.677 119.800 -0.091 0.000 2.089 86 Q HA 0.113 4.452 4.340 -0.001 0.000 0.195 86 Q C 0.746 176.706 176.000 -0.067 0.000 0.963 86 Q CA 1.026 56.779 55.803 -0.084 0.000 0.834 86 Q CB 0.456 29.116 28.738 -0.130 0.000 0.906 86 Q HN 0.659 nan 8.270 nan 0.000 0.452 87 K N 0.088 120.431 120.400 -0.096 0.000 2.523 87 K HA 0.440 4.760 4.320 -0.001 0.000 0.257 87 K C -1.794 174.803 176.600 -0.005 0.000 0.932 87 K CA -0.468 55.793 56.287 -0.043 0.000 0.812 87 K CB 1.583 34.053 32.500 -0.050 0.000 1.326 87 K HN 0.021 nan 8.250 nan 0.000 0.433 88 I N 3.357 123.960 120.570 0.055 0.000 2.418 88 I HA 0.312 4.481 4.170 -0.001 0.000 0.287 88 I C -0.891 175.314 176.117 0.147 0.000 1.008 88 I CA -1.015 60.343 61.300 0.098 0.000 1.104 88 I CB 2.066 40.115 38.000 0.081 0.000 1.264 88 I HN 0.160 nan 8.210 nan 0.000 0.438 89 V N 7.203 127.247 119.914 0.217 0.000 2.349 89 V HA 0.346 4.465 4.120 -0.001 0.000 0.284 89 V C 0.065 176.351 176.094 0.319 0.000 1.014 89 V CA -0.676 61.775 62.300 0.253 0.000 0.826 89 V CB 1.613 33.602 31.823 0.276 0.000 1.009 89 V HN 0.404 nan 8.190 nan 0.000 0.431 90 V N 3.280 123.335 119.914 0.235 0.000 2.686 90 V HA 0.273 4.392 4.120 -0.001 0.000 0.295 90 V C 0.331 176.505 176.094 0.133 0.000 1.057 90 V CA -0.761 61.644 62.300 0.175 0.000 1.012 90 V CB 1.204 33.113 31.823 0.143 0.000 1.006 90 V HN 0.905 nan 8.190 nan 0.000 0.477 91 H N 6.934 125.899 119.070 -0.174 0.000 3.070 91 H HA 0.082 4.637 4.556 -0.002 0.000 0.313 91 H C -1.439 173.812 175.328 -0.128 0.000 0.997 91 H CA -0.892 54.867 56.048 -0.482 0.000 1.438 91 H CB 1.016 30.403 29.762 -0.625 0.000 1.455 91 H HN 0.380 nan 8.280 nan 0.000 0.575 92 P HA -0.239 nan 4.420 nan 0.000 0.219 92 P C 0.219 177.543 177.300 0.040 0.000 1.144 92 P CA 1.454 64.451 63.100 -0.172 0.000 0.806 92 P CB 0.136 31.657 31.700 -0.298 0.000 0.771 93 Y N -3.033 117.192 120.300 -0.125 0.000 2.457 93 Y HA 0.150 4.699 4.550 -0.002 0.000 0.263 93 Y C 1.221 177.093 175.900 -0.047 0.000 1.164 93 Y CA -1.754 56.188 58.100 -0.264 0.000 1.274 93 Y CB -0.986 36.912 38.460 -0.936 0.000 1.097 93 Y HN 0.075 nan 8.280 nan 0.000 0.523 94 W N 3.133 124.505 121.300 0.120 0.000 2.264 94 W HA 0.082 4.741 4.660 -0.002 0.000 0.331 94 W C -0.485 176.074 176.519 0.068 0.000 1.364 94 W CA 0.141 57.560 57.345 0.124 0.000 1.253 94 W CB 0.557 30.071 29.460 0.090 0.000 1.215 94 W HN 0.046 nan 8.180 nan 0.000 0.561 95 N N 4.006 122.359 118.700 -0.579 0.000 2.442 95 N HA 0.138 4.877 4.740 -0.001 0.000 0.274 95 N C 0.727 175.386 175.510 -1.419 0.000 1.002 95 N CA -0.245 52.315 53.050 -0.816 0.000 0.910 95 N CB 1.518 39.781 38.487 -0.373 0.000 1.244 95 N HN 0.401 nan 8.380 nan 0.000 0.492 96 T N 1.089 114.927 114.554 -1.193 0.000 2.718 96 T HA -0.180 4.170 4.350 -0.001 0.000 0.266 96 T C 0.394 174.856 174.700 -0.396 0.000 1.033 96 T CA 1.674 63.414 62.100 -0.600 0.000 1.151 96 T CB -0.056 68.693 68.868 -0.199 0.000 0.853 96 T HN 0.587 nan 8.240 nan 0.000 0.466 97 D N 0.133 120.314 120.400 -0.365 0.000 2.350 97 D HA 0.167 4.806 4.640 -0.001 0.000 0.213 97 D C 0.712 176.847 176.300 -0.274 0.000 1.031 97 D CA 0.251 54.102 54.000 -0.249 0.000 0.861 97 D CB 0.275 40.971 40.800 -0.172 0.000 0.926 97 D HN 0.359 nan 8.370 nan 0.000 0.520 98 D N -1.460 118.709 120.400 -0.385 0.000 2.846 98 D HA 0.546 5.185 4.640 -0.001 0.000 0.273 98 D C 0.226 176.318 176.300 -0.348 0.000 1.145 98 D CA 0.264 54.080 54.000 -0.306 0.000 1.091 98 D CB 1.397 42.060 40.800 -0.228 0.000 1.364 98 D HN -0.124 nan 8.370 nan 0.000 0.613 99 A N -1.311 121.474 122.820 -0.058 0.000 3.563 99 A HA 0.266 4.585 4.320 -0.001 0.000 0.236 99 A C 1.367 178.948 177.584 -0.005 0.000 1.113 99 A CA 1.344 53.379 52.037 -0.004 0.000 1.576 99 A CB -2.251 16.763 19.000 0.023 0.000 0.969 99 A HN 1.922 nan 8.150 nan 0.000 0.844 100 G N -2.226 106.587 108.800 0.022 0.000 2.584 100 G HA2 0.145 4.104 3.960 -0.001 0.000 0.229 100 G HA3 0.145 4.104 3.960 -0.001 0.000 0.229 100 G C 0.343 175.281 174.900 0.064 0.000 1.320 100 G CA 0.657 45.718 45.100 -0.065 0.000 0.891 100 G HN 1.947 nan 8.290 nan 0.000 0.573 101 Y N -1.596 118.757 120.300 0.088 0.000 4.272 101 Y HA -0.147 4.402 4.550 -0.002 0.000 0.232 101 Y C 0.955 176.764 175.900 -0.153 0.000 1.149 101 Y CA 0.976 59.005 58.100 -0.118 0.000 1.961 101 Y CB -1.812 36.695 38.460 0.078 0.000 1.611 101 Y HN 0.734 nan 8.280 nan 0.000 0.682 102 D N 1.677 121.993 120.400 -0.140 0.000 2.688 102 D HA 0.364 5.004 4.640 -0.001 0.000 0.228 102 D C -0.025 175.996 176.300 -0.465 0.000 1.116 102 D CA 0.429 54.160 54.000 -0.448 0.000 1.023 102 D CB -0.423 40.221 40.800 -0.260 0.000 1.100 102 D HN 0.496 nan 8.370 nan 0.000 0.487 103 I N 0.449 120.730 120.570 -0.481 0.000 2.722 103 I HA 0.625 4.794 4.170 -0.001 0.000 0.295 103 I C -1.643 174.374 176.117 -0.166 0.000 1.161 103 I CA -0.640 60.462 61.300 -0.329 0.000 1.032 103 I CB 1.787 39.505 38.000 -0.469 0.000 1.244 103 I HN 0.134 nan 8.210 nan 0.000 0.421 104 A N 7.352 130.180 122.820 0.012 0.000 2.515 104 A HA 0.842 5.161 4.320 -0.001 0.000 0.296 104 A C -1.983 175.758 177.584 0.260 0.000 1.094 104 A CA -0.582 51.560 52.037 0.175 0.000 0.718 104 A CB 1.913 20.944 19.000 0.052 0.000 1.307 104 A HN 0.639 nan 8.150 nan 0.000 0.408 105 L N 1.807 123.226 121.223 0.328 0.000 2.372 105 L HA 0.458 4.797 4.340 -0.001 0.000 0.274 105 L C -1.207 175.892 176.870 0.382 0.000 0.988 105 L CA -0.353 54.686 54.840 0.332 0.000 0.833 105 L CB 1.557 43.750 42.059 0.223 0.000 1.236 105 L HN 0.602 nan 8.230 nan 0.000 0.410 106 L N 4.086 125.477 121.223 0.280 0.000 2.272 106 L HA 0.529 4.868 4.340 -0.001 0.000 0.289 106 L C 0.152 176.900 176.870 -0.202 0.000 1.032 106 L CA -0.496 54.391 54.840 0.078 0.000 0.810 106 L CB 1.509 43.588 42.059 0.034 0.000 1.205 106 L HN 0.558 nan 8.230 nan 0.000 0.422 107 R N 4.166 124.333 120.500 -0.555 0.000 2.216 107 R HA 0.500 4.839 4.340 -0.001 0.000 0.332 107 R C -0.746 175.232 176.300 -0.535 0.000 1.056 107 R CA -0.498 54.934 56.100 -1.114 0.000 0.901 107 R CB 0.587 30.161 30.300 -1.211 0.000 1.039 107 R HN 0.597 nan 8.270 nan 0.000 0.456 108 L N 3.234 124.194 121.223 -0.438 0.000 2.421 108 L HA 0.324 4.663 4.340 -0.001 0.000 0.263 108 L C 1.583 178.330 176.870 -0.205 0.000 1.122 108 L CA -0.459 54.240 54.840 -0.235 0.000 0.804 108 L CB 1.076 43.034 42.059 -0.169 0.000 1.150 108 L HN 0.724 nan 8.230 nan 0.000 0.457 109 A N 1.071 123.814 122.820 -0.128 0.000 2.019 109 A HA -0.061 4.258 4.320 -0.001 0.000 0.219 109 A C 0.748 178.287 177.584 -0.076 0.000 1.164 109 A CA 1.089 53.072 52.037 -0.090 0.000 0.644 109 A CB -0.262 18.704 19.000 -0.056 0.000 0.805 109 A HN 0.788 nan 8.150 nan 0.000 0.449 110 Q N -1.457 118.297 119.800 -0.077 0.000 2.456 110 Q HA 0.551 4.890 4.340 -0.001 0.000 0.283 110 Q C -1.193 174.770 176.000 -0.061 0.000 1.084 110 Q CA -0.697 55.073 55.803 -0.056 0.000 0.801 110 Q CB 1.108 29.827 28.738 -0.033 0.000 1.434 110 Q HN 0.004 nan 8.270 nan 0.000 0.419 111 S N 1.022 116.698 115.700 -0.040 0.000 2.549 111 S HA 0.270 4.740 4.470 -0.001 0.000 0.279 111 S C 0.406 174.998 174.600 -0.013 0.000 1.321 111 S CA -0.610 57.576 58.200 -0.023 0.000 1.054 111 S CB 0.595 63.792 63.200 -0.005 0.000 0.899 111 S HN 0.444 nan 8.310 nan 0.000 0.497 112 V N 2.807 122.718 119.914 -0.006 0.000 2.785 112 V HA 0.523 4.642 4.120 -0.001 0.000 0.300 112 V C 0.282 176.384 176.094 0.013 0.000 1.062 112 V CA -0.560 61.740 62.300 0.001 0.000 1.029 112 V CB 1.006 32.830 31.823 0.001 0.000 1.024 112 V HN 0.708 nan 8.190 nan 0.000 0.477 113 T N 6.447 121.010 114.554 0.015 0.000 2.737 113 T HA 0.466 4.815 4.350 -0.001 0.000 0.296 113 T C 0.022 174.742 174.700 0.033 0.000 0.922 113 T CA -0.094 62.019 62.100 0.022 0.000 1.079 113 T CB 0.010 68.891 68.868 0.021 0.000 0.892 113 T HN 0.594 nan 8.240 nan 0.000 0.514 114 L N 5.256 126.498 121.223 0.032 0.000 2.319 114 L HA 0.424 4.764 4.340 -0.001 0.000 0.280 114 L C 0.662 177.552 176.870 0.032 0.000 1.099 114 L CA -0.596 54.266 54.840 0.036 0.000 0.828 114 L CB 0.103 42.180 42.059 0.030 0.000 1.150 114 L HN 0.736 nan 8.230 nan 0.000 0.442 115 N N -0.313 118.411 118.700 0.040 0.000 3.550 115 N HA 0.228 4.967 4.740 -0.001 0.000 0.345 115 N C 0.348 175.823 175.510 -0.058 0.000 1.647 115 N CA -0.288 52.775 53.050 0.021 0.000 0.737 115 N CB 0.289 38.829 38.487 0.088 0.000 2.178 115 N HN 0.290 nan 8.380 nan 0.000 0.638 116 S N -2.099 113.474 115.700 -0.211 0.000 2.522 116 S HA 0.022 4.491 4.470 -0.001 0.000 0.227 116 S C 0.671 174.995 174.600 -0.460 0.000 0.986 116 S CA 0.351 58.320 58.200 -0.385 0.000 0.929 116 S CB -0.820 62.044 63.200 -0.560 0.000 0.769 116 S HN 0.530 nan 8.310 nan 0.000 0.529 117 Y N 1.063 121.359 120.300 -0.008 0.000 2.510 117 Y HA 0.444 4.994 4.550 -0.001 0.000 0.273 117 Y C 0.529 176.446 175.900 0.030 0.000 1.119 117 Y CA -0.395 57.711 58.100 0.009 0.000 1.286 117 Y CB 0.345 38.813 38.460 0.013 0.000 1.061 117 Y HN 0.102 nan 8.280 nan 0.000 0.542 118 V N 2.062 122.061 119.914 0.142 0.000 2.462 118 V HA 0.375 4.494 4.120 -0.001 0.000 0.288 118 V C -0.735 175.401 176.094 0.069 0.000 1.020 118 V CA -0.773 61.593 62.300 0.109 0.000 0.857 118 V CB 1.285 33.168 31.823 0.100 0.000 1.013 118 V HN 0.007 nan 8.190 nan 0.000 0.431 119 Q N 3.153 122.997 119.800 0.074 0.000 2.456 119 Q HA 0.620 4.959 4.340 -0.001 0.000 0.283 119 Q C -0.847 175.205 176.000 0.086 0.000 1.084 119 Q CA -0.788 55.052 55.803 0.063 0.000 0.801 119 Q CB 3.304 32.070 28.738 0.047 0.000 1.434 119 Q HN 0.570 nan 8.270 nan 0.000 0.419 120 L N 0.705 121.976 121.223 0.079 0.000 2.439 120 L HA 0.361 4.700 4.340 -0.001 0.000 0.269 120 L C 1.028 177.963 176.870 0.108 0.000 1.179 120 L CA -0.323 54.571 54.840 0.090 0.000 0.828 120 L CB 0.285 42.388 42.059 0.074 0.000 1.106 120 L HN 0.654 nan 8.230 nan 0.000 0.467 121 G N 1.902 110.776 108.800 0.122 0.000 2.432 121 G HA2 0.400 4.359 3.960 -0.001 0.000 0.257 121 G HA3 0.400 4.359 3.960 -0.001 0.000 0.257 121 G C -0.365 174.602 174.900 0.112 0.000 1.238 121 G CA -0.422 44.762 45.100 0.141 0.000 0.838 121 G HN 0.338 nan 8.290 nan 0.000 0.547 122 V N 3.190 123.182 119.914 0.130 0.000 2.432 122 V HA 0.327 4.446 4.120 -0.001 0.000 0.275 122 V C 0.478 176.619 176.094 0.078 0.000 1.043 122 V CA -0.376 61.984 62.300 0.101 0.000 0.925 122 V CB 0.923 32.817 31.823 0.119 0.000 0.985 122 V HN 0.500 nan 8.190 nan 0.000 0.466 123 L N 6.388 127.632 121.223 0.034 0.000 2.334 123 L HA 0.559 4.898 4.340 -0.001 0.000 0.272 123 L C -2.058 174.784 176.870 -0.045 0.000 1.020 123 L CA -1.930 52.902 54.840 -0.013 0.000 0.812 123 L CB 2.040 44.092 42.059 -0.011 0.000 1.264 123 L HN 0.458 nan 8.230 nan 0.000 0.439 124 P HA 0.033 nan 4.420 nan 0.000 0.268 124 P C -0.732 176.527 177.300 -0.068 0.000 1.208 124 P CA -0.415 62.583 63.100 -0.170 0.000 0.777 124 P CB 0.423 31.854 31.700 -0.449 0.000 0.875 125 R N 1.875 122.361 120.500 -0.023 0.000 2.585 125 R HA 0.257 4.596 4.340 -0.001 0.000 0.275 125 R C -0.018 176.270 176.300 -0.021 0.000 1.018 125 R CA -0.292 55.801 56.100 -0.011 0.000 1.072 125 R CB -0.063 30.241 30.300 0.007 0.000 0.953 125 R HN 0.609 nan 8.270 nan 0.000 0.419 126 A N 3.201 126.011 122.820 -0.017 0.000 2.591 126 A HA 0.222 4.541 4.320 -0.001 0.000 0.244 126 A C 1.363 178.934 177.584 -0.023 0.000 1.031 126 A CA 0.974 52.998 52.037 -0.020 0.000 0.767 126 A CB -0.594 18.399 19.000 -0.012 0.000 0.942 126 A HN 1.214 nan 8.150 nan 0.000 0.514 127 G N 2.170 110.948 108.800 -0.036 0.000 2.195 127 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.246 127 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.246 127 G C 0.463 175.353 174.900 -0.018 0.000 0.984 127 G CA 0.415 45.493 45.100 -0.036 0.000 0.633 127 G HN 1.320 nan 8.290 nan 0.000 0.525 128 T N 2.743 117.298 114.554 0.002 0.000 2.829 128 T HA 0.449 4.799 4.350 -0.001 0.000 0.293 128 T C 0.626 175.364 174.700 0.063 0.000 0.970 128 T CA 0.423 62.550 62.100 0.046 0.000 1.168 128 T CB 0.836 69.764 68.868 0.101 0.000 0.911 128 T HN 0.274 nan 8.240 nan 0.000 0.535 129 I N 3.825 124.423 120.570 0.047 0.000 2.562 129 I HA 0.434 4.603 4.170 -0.001 0.000 0.301 129 I C 0.287 176.423 176.117 0.032 0.000 1.003 129 I CA -0.867 60.456 61.300 0.039 0.000 1.127 129 I CB 1.601 39.603 38.000 0.004 0.000 1.304 129 I HN 0.468 nan 8.210 nan 0.000 0.446 130 L N 3.206 124.434 121.223 0.009 0.000 2.375 130 L HA 0.625 4.964 4.340 -0.001 0.000 0.268 130 L C 0.658 177.512 176.870 -0.028 0.000 1.058 130 L CA -0.716 54.098 54.840 -0.043 0.000 0.803 130 L CB 1.422 43.410 42.059 -0.118 0.000 1.212 130 L HN 0.697 nan 8.230 nan 0.000 0.451 131 A N 1.468 124.267 122.820 -0.034 0.000 2.407 131 A HA 0.168 4.488 4.320 -0.001 0.000 0.248 131 A C -0.073 177.492 177.584 -0.031 0.000 1.082 131 A CA -0.253 51.769 52.037 -0.024 0.000 0.785 131 A CB -0.015 18.972 19.000 -0.023 0.000 1.020 131 A HN 0.819 nan 8.150 nan 0.000 0.489 132 N N 0.778 119.463 118.700 -0.026 0.000 2.374 132 N HA 0.007 4.746 4.740 -0.001 0.000 0.241 132 N C 0.526 176.015 175.510 -0.035 0.000 1.262 132 N CA 0.992 54.022 53.050 -0.033 0.000 0.880 132 N CB 0.113 38.579 38.487 -0.035 0.000 1.105 132 N HN 0.774 nan 8.380 nan 0.000 0.438 133 N N 0.195 118.869 118.700 -0.044 0.000 2.754 133 N HA -0.209 4.530 4.740 -0.001 0.000 0.248 133 N C -1.451 174.033 175.510 -0.043 0.000 1.093 133 N CA 0.802 53.826 53.050 -0.043 0.000 0.699 133 N CB -1.342 37.134 38.487 -0.018 0.000 1.016 133 N HN 0.430 nan 8.380 nan 0.000 0.552 134 S N 0.932 116.593 115.700 -0.065 0.000 2.565 134 S HA 0.383 4.852 4.470 -0.001 0.000 0.274 134 S C -2.292 172.265 174.600 -0.071 0.000 1.309 134 S CA -0.790 57.372 58.200 -0.063 0.000 1.043 134 S CB 1.259 64.400 63.200 -0.099 0.000 0.939 134 S HN 0.173 nan 8.310 nan 0.000 0.504 135 P HA 0.341 nan 4.420 nan 0.000 0.276 135 P C -1.076 176.310 177.300 0.143 0.000 1.264 135 P CA -0.207 62.975 63.100 0.136 0.000 0.769 135 P CB -0.175 31.677 31.700 0.254 0.000 0.840 136 c N 4.195 122.804 118.600 0.015 0.000 2.880 136 c HA 0.505 5.074 4.570 -0.001 0.000 0.320 136 c C -0.840 173.192 174.090 -0.097 0.000 1.176 136 c CA -0.480 55.877 56.329 0.046 0.000 1.390 136 c CB 1.187 43.618 42.510 -0.131 0.000 1.846 136 c HN 0.474 nan 8.230 nan 0.000 0.478 137 Y N 1.431 121.767 120.300 0.060 0.000 2.393 137 Y HA 0.675 5.224 4.550 -0.002 0.000 0.341 137 Y C 0.133 175.925 175.900 -0.180 0.000 0.988 137 Y CA -0.724 57.340 58.100 -0.060 0.000 1.078 137 Y CB 1.285 39.608 38.460 -0.228 0.000 1.203 137 Y HN 0.644 nan 8.280 nan 0.000 0.453 138 I N 3.808 124.358 120.570 -0.032 0.000 2.359 138 I HA 0.448 4.618 4.170 -0.001 0.000 0.294 138 I C -0.424 175.632 176.117 -0.101 0.000 0.987 138 I CA -0.145 61.136 61.300 -0.031 0.000 1.225 138 I CB 0.703 38.755 38.000 0.087 0.000 1.366 138 I HN 0.776 nan 8.210 nan 0.000 0.466 139 T N 2.947 117.404 114.554 -0.161 0.000 2.912 139 T HA 0.956 5.305 4.350 -0.001 0.000 0.288 139 T C -0.218 174.393 174.700 -0.148 0.000 1.030 139 T CA -0.667 61.289 62.100 -0.241 0.000 1.020 139 T CB 1.922 70.523 68.868 -0.444 0.000 1.056 139 T HN 0.994 nan 8.240 nan 0.000 0.480 140 G N -0.160 108.504 108.800 -0.226 0.000 2.340 140 G HA2 0.349 4.308 3.960 -0.001 0.000 0.298 140 G HA3 0.349 4.308 3.960 -0.001 0.000 0.298 140 G C -1.155 173.637 174.900 -0.181 0.000 1.498 140 G CA -0.937 44.087 45.100 -0.127 0.000 0.847 140 G HN 0.694 nan 8.290 nan 0.000 0.594 141 W N 1.355 122.623 121.300 -0.052 0.000 3.151 141 W HA 0.414 5.074 4.660 -0.001 0.000 0.424 141 W C 0.935 177.400 176.519 -0.090 0.000 1.012 141 W CA -0.067 57.183 57.345 -0.159 0.000 2.018 141 W CB 0.934 30.119 29.460 -0.458 0.000 1.087 141 W HN 0.793 nan 8.180 nan 0.000 0.740 142 G N 0.527 109.450 108.800 0.205 0.000 2.543 142 G HA2 0.455 4.414 3.960 -0.001 0.000 0.290 142 G HA3 0.455 4.414 3.960 -0.001 0.000 0.290 142 G C 0.006 174.983 174.900 0.129 0.000 1.310 142 G CA -0.883 44.333 45.100 0.192 0.000 1.025 142 G HN -0.026 nan 8.290 nan 0.000 0.502 143 L N -0.003 121.289 121.223 0.116 0.000 2.628 143 L HA -0.004 4.335 4.340 -0.001 0.000 0.292 143 L C 1.871 178.785 176.870 0.073 0.000 1.250 143 L CA 0.588 55.481 54.840 0.089 0.000 0.892 143 L CB 0.150 42.257 42.059 0.080 0.000 1.138 143 L HN 0.754 nan 8.230 nan 0.000 0.502 144 T N -0.600 113.992 114.554 0.063 0.000 3.086 144 T HA 0.237 4.586 4.350 -0.001 0.000 0.250 144 T C 0.757 175.486 174.700 0.048 0.000 1.074 144 T CA -0.123 62.009 62.100 0.054 0.000 0.988 144 T CB 0.328 69.226 68.868 0.050 0.000 0.988 144 T HN 0.618 nan 8.240 nan 0.000 0.530 148 N N 0.306 119.033 118.700 0.045 0.000 2.782 148 N HA -0.144 4.595 4.740 -0.001 0.000 0.251 148 N C 0.549 176.084 175.510 0.042 0.000 1.101 148 N CA 1.528 54.603 53.050 0.042 0.000 0.764 148 N CB -0.971 37.536 38.487 0.035 0.000 1.122 148 N HN 0.928 nan 8.380 nan 0.000 0.561 149 G N -0.273 108.554 108.800 0.046 0.000 2.773 149 G HA2 0.547 4.506 3.960 -0.001 0.000 0.186 149 G HA3 0.547 4.506 3.960 -0.001 0.000 0.186 149 G C 0.039 174.970 174.900 0.052 0.000 1.411 149 G CA -0.030 45.097 45.100 0.045 0.000 1.054 149 G HN 0.321 nan 8.290 nan 0.000 0.579 150 Q N -1.153 118.678 119.800 0.053 0.000 2.416 150 Q HA 0.653 4.992 4.340 -0.001 0.000 0.279 150 Q C -0.681 175.360 176.000 0.069 0.000 1.101 150 Q CA -0.924 54.914 55.803 0.058 0.000 0.830 150 Q CB 1.963 30.731 28.738 0.049 0.000 1.402 150 Q HN 0.346 nan 8.270 nan 0.000 0.445 151 L N 1.067 122.336 121.223 0.077 0.000 2.482 151 L HA 0.349 4.688 4.340 -0.001 0.000 0.273 151 L C 0.305 177.222 176.870 0.079 0.000 1.228 151 L CA -0.330 54.564 54.840 0.090 0.000 0.827 151 L CB 0.493 42.603 42.059 0.084 0.000 1.099 151 L HN 0.875 nan 8.230 nan 0.000 0.494 152 A N 1.482 124.361 122.820 0.097 0.000 2.322 152 A HA 0.266 4.585 4.320 -0.001 0.000 0.269 152 A C 0.580 178.238 177.584 0.123 0.000 1.094 152 A CA -0.354 51.742 52.037 0.100 0.000 0.807 152 A CB 0.725 19.777 19.000 0.087 0.000 1.047 152 A HN 0.873 nan 8.150 nan 0.000 0.487 153 Q N 0.006 119.864 119.800 0.097 0.000 2.302 153 Q HA 0.030 4.369 4.340 -0.001 0.000 0.202 153 Q C 0.438 176.528 176.000 0.150 0.000 0.936 153 Q CA 1.206 57.062 55.803 0.089 0.000 0.886 153 Q CB -0.036 28.732 28.738 0.050 0.000 0.986 153 Q HN 0.886 nan 8.270 nan 0.000 0.487 154 T N -1.503 113.119 114.554 0.114 0.000 2.888 154 T HA 0.452 4.801 4.350 -0.001 0.000 0.284 154 T C -0.360 174.255 174.700 -0.141 0.000 1.017 154 T CA -0.981 61.115 62.100 -0.007 0.000 1.022 154 T CB 1.643 70.493 68.868 -0.029 0.000 1.013 154 T HN -0.004 nan 8.240 nan 0.000 0.465 155 L N 3.220 124.164 121.223 -0.466 0.000 2.562 155 L HA 0.218 4.557 4.340 -0.001 0.000 0.271 155 L C 0.134 176.830 176.870 -0.290 0.000 1.167 155 L CA 0.692 55.060 54.840 -0.787 0.000 0.917 155 L CB -0.183 41.439 42.059 -0.729 0.000 1.187 155 L HN 0.631 nan 8.230 nan 0.000 0.482 156 Q N 4.989 124.625 119.800 -0.273 0.000 2.226 156 Q HA 0.443 4.783 4.340 -0.001 0.000 0.256 156 Q C -0.910 175.044 176.000 -0.077 0.000 0.962 156 Q CA -0.507 55.242 55.803 -0.091 0.000 0.887 156 Q CB 2.018 30.729 28.738 -0.045 0.000 1.282 156 Q HN 0.755 nan 8.270 nan 0.000 0.449 157 Q N -0.800 119.019 119.800 0.031 0.000 2.345 157 Q HA 0.823 5.162 4.340 -0.001 0.000 0.275 157 Q C -1.924 174.178 176.000 0.170 0.000 1.063 157 Q CA -0.976 54.864 55.803 0.062 0.000 0.819 157 Q CB 2.109 30.945 28.738 0.163 0.000 1.356 157 Q HN 0.559 nan 8.270 nan 0.000 0.418 158 A N 2.132 125.051 122.820 0.165 0.000 2.414 158 A HA 0.547 4.866 4.320 -0.001 0.000 0.306 158 A C -2.008 175.605 177.584 0.048 0.000 1.054 158 A CA -0.627 51.495 52.037 0.140 0.000 0.724 158 A CB 1.262 20.305 19.000 0.070 0.000 1.267 158 A HN 0.703 nan 8.150 nan 0.000 0.418 159 Y N 2.102 122.266 120.300 -0.226 0.000 2.393 159 Y HA 0.543 5.092 4.550 -0.002 0.000 0.338 159 Y C -0.942 174.794 175.900 -0.273 0.000 1.029 159 Y CA -0.693 57.063 58.100 -0.574 0.000 1.239 159 Y CB 0.941 39.165 38.460 -0.394 0.000 1.170 159 Y HN 0.452 nan 8.280 nan 0.000 0.515 160 L N 10.236 131.050 121.223 -0.683 0.000 2.514 160 L HA 0.436 4.775 4.340 -0.001 0.000 0.257 160 L C -2.436 174.124 176.870 -0.517 0.000 1.101 160 L CA -2.141 52.438 54.840 -0.436 0.000 0.911 160 L CB 1.100 43.049 42.059 -0.183 0.000 1.162 160 L HN 0.508 nan 8.230 nan 0.000 0.477 161 P HA 0.080 nan 4.420 nan 0.000 0.265 161 P C -0.140 177.040 177.300 -0.200 0.000 1.187 161 P CA 0.012 62.871 63.100 -0.402 0.000 0.766 161 P CB 0.141 31.652 31.700 -0.314 0.000 0.820 162 T N -0.633 113.830 114.554 -0.152 0.000 2.898 162 T HA 0.320 4.669 4.350 -0.001 0.000 0.301 162 T C 0.096 174.767 174.700 -0.048 0.000 1.049 162 T CA -0.601 61.446 62.100 -0.088 0.000 1.095 162 T CB 0.262 69.079 68.868 -0.085 0.000 0.976 162 T HN 0.163 nan 8.240 nan 0.000 0.539 163 V N 3.786 123.694 119.914 -0.009 0.000 2.376 163 V HA 0.283 4.402 4.120 -0.001 0.000 0.287 163 V C 0.105 176.191 176.094 -0.013 0.000 1.015 163 V CA -1.131 61.156 62.300 -0.021 0.000 0.834 163 V CB 0.893 32.720 31.823 0.005 0.000 1.001 163 V HN 1.142 nan 8.190 nan 0.000 0.428 164 D N 3.242 123.624 120.400 -0.030 0.000 2.419 164 D HA -0.138 4.501 4.640 -0.001 0.000 0.236 164 D C 1.055 177.375 176.300 0.033 0.000 1.165 164 D CA 0.015 54.021 54.000 0.011 0.000 0.882 164 D CB 0.710 41.514 40.800 0.007 0.000 1.201 164 D HN 0.484 nan 8.370 nan 0.000 0.443 165 Y N 2.347 122.624 120.300 -0.038 0.000 2.069 165 Y HA -0.310 4.239 4.550 -0.002 0.000 0.278 165 Y C 2.473 178.355 175.900 -0.031 0.000 1.175 165 Y CA 3.092 61.177 58.100 -0.025 0.000 1.134 165 Y CB -0.809 37.641 38.460 -0.018 0.000 0.965 165 Y HN 0.525 nan 8.280 nan 0.000 0.498 166 A N 0.058 122.807 122.820 -0.119 0.000 1.986 166 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 166 A C 2.302 179.745 177.584 -0.236 0.000 1.171 166 A CA 2.152 54.057 52.037 -0.220 0.000 0.640 166 A CB -1.116 17.836 19.000 -0.080 0.000 0.811 166 A HN 0.634 nan 8.150 nan 0.000 0.451 167 I N -1.863 118.567 120.570 -0.233 0.000 2.480 167 I HA -0.164 4.005 4.170 -0.001 0.000 0.251 167 I C 2.580 178.435 176.117 -0.437 0.000 1.124 167 I CA 0.659 61.741 61.300 -0.363 0.000 1.444 167 I CB -0.350 37.385 38.000 -0.442 0.000 1.098 167 I HN 0.501 nan 8.210 nan 0.000 0.428 168 c N 1.090 119.531 118.600 -0.264 0.000 2.453 168 c HA -0.086 4.483 4.570 -0.001 0.000 0.277 168 c C 2.519 176.645 174.090 0.059 0.000 1.262 168 c CA 1.145 57.442 56.329 -0.054 0.000 1.718 168 c CB -0.932 41.632 42.510 0.090 0.000 2.031 168 c HN 0.572 nan 8.230 nan 0.000 0.480 169 S N 0.894 116.496 115.700 -0.163 0.000 3.988 169 S HA 0.110 4.579 4.470 -0.001 0.000 0.180 169 S C 0.821 175.367 174.600 -0.090 0.000 1.242 169 S CA 0.780 58.870 58.200 -0.183 0.000 0.947 169 S CB -0.599 62.203 63.200 -0.663 0.000 1.519 169 S HN 0.704 nan 8.310 nan 0.000 0.439 170 S N -0.177 115.569 115.700 0.076 0.000 2.413 170 S HA -0.302 4.167 4.470 -0.001 0.000 0.299 170 S C 0.674 175.187 174.600 -0.145 0.000 1.395 170 S CA 2.484 60.681 58.200 -0.003 0.000 1.381 170 S CB -1.252 61.983 63.200 0.059 0.000 1.679 170 S HN 0.857 nan 8.310 nan 0.000 0.753 171 Y N -1.718 118.539 120.300 -0.071 0.000 2.984 171 Y HA 0.348 4.897 4.550 -0.001 0.000 0.193 171 Y C 1.871 177.688 175.900 -0.139 0.000 0.897 171 Y CA 0.054 58.093 58.100 -0.103 0.000 1.183 171 Y CB -0.517 37.945 38.460 0.004 0.000 1.064 171 Y HN 0.169 nan 8.280 nan 0.000 0.462 172 W N 0.081 121.488 121.300 0.178 0.000 3.107 172 W HA 0.339 4.998 4.660 -0.002 0.000 0.293 172 W C 1.227 177.797 176.519 0.085 0.000 1.239 172 W CA 0.730 58.147 57.345 0.120 0.000 1.653 172 W CB 0.111 29.654 29.460 0.139 0.000 1.068 172 W HN 0.644 nan 8.180 nan 0.000 0.615 173 G N 0.811 109.777 108.800 0.278 0.000 2.566 173 G HA2 -0.430 3.529 3.960 -0.001 0.000 0.280 173 G HA3 -0.430 3.529 3.960 -0.001 0.000 0.280 173 G C 0.872 175.868 174.900 0.161 0.000 1.225 173 G CA 0.476 45.676 45.100 0.166 0.000 0.966 173 G HN 0.093 nan 8.290 nan 0.000 0.560 174 S N -0.206 115.573 115.700 0.132 0.000 2.593 174 S HA 0.178 4.647 4.470 -0.001 0.000 0.217 174 S C 2.257 176.928 174.600 0.119 0.000 0.966 174 S CA 1.482 59.748 58.200 0.109 0.000 0.914 174 S CB -0.426 62.819 63.200 0.075 0.000 0.776 174 S HN 0.724 nan 8.310 nan 0.000 0.523 175 T N 0.835 115.492 114.554 0.171 0.000 2.915 175 T HA 0.067 4.416 4.350 -0.001 0.000 0.269 175 T C 0.530 175.280 174.700 0.082 0.000 1.071 175 T CA 0.641 62.821 62.100 0.133 0.000 1.132 175 T CB 0.081 69.118 68.868 0.282 0.000 0.878 175 T HN 0.111 nan 8.240 nan 0.000 0.479 176 V N 3.010 122.989 119.914 0.109 0.000 2.407 176 V HA 0.309 4.428 4.120 -0.001 0.000 0.278 176 V C -0.086 176.130 176.094 0.203 0.000 1.037 176 V CA -0.626 61.727 62.300 0.088 0.000 0.900 176 V CB 1.315 33.184 31.823 0.076 0.000 0.983 176 V HN 0.155 nan 8.190 nan 0.000 0.459 177 K N 3.333 123.808 120.400 0.125 0.000 2.245 177 K HA 0.343 4.662 4.320 -0.001 0.000 0.234 177 K C 0.868 177.410 176.600 -0.096 0.000 1.021 177 K CA -0.746 55.589 56.287 0.080 0.000 0.898 177 K CB 0.742 33.223 32.500 -0.033 0.000 1.163 177 K HN 0.530 nan 8.250 nan 0.000 0.459 178 N N 0.579 119.032 118.700 -0.412 0.000 2.521 178 N HA -0.106 4.633 4.740 -0.001 0.000 0.188 178 N C 0.269 175.586 175.510 -0.322 0.000 1.146 178 N CA 0.313 52.969 53.050 -0.656 0.000 0.893 178 N CB 0.334 38.365 38.487 -0.760 0.000 0.975 178 N HN 0.494 nan 8.380 nan 0.000 0.451 179 S N -0.441 115.123 115.700 -0.227 0.000 2.710 179 S HA 0.224 4.693 4.470 -0.001 0.000 0.224 179 S C 0.487 175.044 174.600 -0.071 0.000 0.948 179 S CA -0.338 57.755 58.200 -0.177 0.000 0.949 179 S CB -0.072 62.993 63.200 -0.226 0.000 0.778 179 S HN 0.162 nan 8.310 nan 0.000 0.498 180 M N 0.873 120.431 119.600 -0.068 0.000 2.662 180 M HA 0.534 5.014 4.480 -0.001 0.000 0.310 180 M C -1.295 175.016 176.300 0.019 0.000 1.204 180 M CA -0.818 54.474 55.300 -0.015 0.000 0.891 180 M CB 2.514 35.085 32.600 -0.048 0.000 1.732 180 M HN -0.121 nan 8.290 nan 0.000 0.467 181 V N 0.893 120.852 119.914 0.075 0.000 2.459 181 V HA 0.416 4.535 4.120 -0.001 0.000 0.295 181 V C -0.861 175.334 176.094 0.168 0.000 1.029 181 V CA -0.694 61.667 62.300 0.102 0.000 0.874 181 V CB 1.547 33.405 31.823 0.059 0.000 0.985 181 V HN 0.931 nan 8.190 nan 0.000 0.438 182 c N 4.140 122.816 118.600 0.127 0.000 2.382 182 c HA 0.941 5.510 4.570 -0.001 0.000 0.327 182 c C 0.460 174.642 174.090 0.152 0.000 1.250 182 c CA -0.575 55.854 56.329 0.167 0.000 1.707 182 c CB 0.658 43.263 42.510 0.157 0.000 2.272 182 c HN 1.023 nan 8.230 nan 0.000 0.506 183 A N 2.556 125.513 122.820 0.228 0.000 2.455 183 A HA 0.935 5.254 4.320 -0.001 0.000 0.300 183 A C 0.122 177.785 177.584 0.131 0.000 1.040 183 A CA 0.514 52.619 52.037 0.114 0.000 0.697 183 A CB 0.960 19.971 19.000 0.017 0.000 1.265 183 A HN 2.368 nan 8.150 nan 0.000 0.407 184 G N 0.954 109.779 108.800 0.041 0.000 2.503 184 G HA2 0.421 4.380 3.960 -0.001 0.000 0.235 184 G HA3 0.421 4.380 3.960 -0.001 0.000 0.235 184 G C 1.319 176.264 174.900 0.076 0.000 1.179 184 G CA 1.343 46.463 45.100 0.033 0.000 0.944 184 G HN 2.826 nan 8.290 nan 0.000 0.580 185 G N -0.554 108.289 108.800 0.071 0.000 2.176 185 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.232 185 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.232 185 G C 0.935 175.842 174.900 0.011 0.000 0.986 185 G CA 1.408 46.539 45.100 0.053 0.000 0.643 185 G HN 2.251 nan 8.290 nan 0.000 0.522 186 D N 0.456 120.865 120.400 0.015 0.000 2.348 186 D HA 0.316 4.955 4.640 -0.001 0.000 0.216 186 D C 1.856 178.153 176.300 -0.005 0.000 0.970 186 D CA 1.238 55.243 54.000 0.008 0.000 0.889 186 D CB -0.733 40.078 40.800 0.017 0.000 0.912 186 D HN 1.733 nan 8.370 nan 0.000 0.524 187 G N 0.385 109.179 108.800 -0.011 0.000 2.130 187 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.216 187 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.216 187 G C -0.030 174.871 174.900 0.001 0.000 0.999 187 G CA -0.181 44.909 45.100 -0.016 0.000 0.686 187 G HN 0.453 nan 8.290 nan 0.000 0.515 188 R N 0.539 121.056 120.500 0.030 0.000 2.503 188 R HA 0.324 4.663 4.340 -0.001 0.000 0.271 188 R C 0.999 177.320 176.300 0.036 0.000 0.960 188 R CA 1.599 57.721 56.100 0.036 0.000 1.104 188 R CB 0.253 30.574 30.300 0.035 0.000 0.879 188 R HN 1.130 nan 8.270 nan 0.000 0.420 189 S N -0.125 115.602 115.700 0.044 0.000 2.655 189 S HA 0.571 5.041 4.470 -0.001 0.000 0.266 189 S C -0.334 174.299 174.600 0.056 0.000 1.149 189 S CA -0.808 57.423 58.200 0.053 0.000 0.818 189 S CB 0.971 64.201 63.200 0.049 0.000 1.130 189 S HN 0.716 nan 8.310 nan 0.000 0.476 190 G N -0.779 108.051 108.800 0.050 0.000 2.507 190 G HA2 0.574 4.533 3.960 -0.001 0.000 0.271 190 G HA3 0.574 4.533 3.960 -0.001 0.000 0.271 190 G C -0.256 174.669 174.900 0.042 0.000 1.189 190 G CA -0.209 44.913 45.100 0.035 0.000 0.859 190 G HN 1.093 nan 8.290 nan 0.000 0.542 191 c N -0.574 118.061 118.600 0.059 0.000 3.316 191 c HA 0.532 5.101 4.570 -0.001 0.000 0.360 191 c C -0.019 174.125 174.090 0.090 0.000 1.560 191 c CA -0.599 55.773 56.329 0.073 0.000 1.229 191 c CB 1.009 43.562 42.510 0.072 0.000 1.823 191 c HN 0.841 nan 8.230 nan 0.000 0.440 192 Q N 0.314 120.172 119.800 0.097 0.000 2.286 192 Q HA 0.364 4.703 4.340 -0.001 0.000 0.290 192 Q C 1.129 177.205 176.000 0.128 0.000 1.049 192 Q CA 1.850 57.715 55.803 0.104 0.000 0.923 192 Q CB 0.471 29.265 28.738 0.094 0.000 1.183 192 Q HN 1.361 nan 8.270 nan 0.000 0.383 193 G N 3.393 112.274 108.800 0.135 0.000 2.284 193 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.230 193 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.230 193 G C 0.494 175.557 174.900 0.272 0.000 1.021 193 G CA 0.240 45.474 45.100 0.224 0.000 0.619 193 G HN 0.720 nan 8.290 nan 0.000 0.510 194 D N 1.369 121.881 120.400 0.186 0.000 2.289 194 D HA 0.152 4.791 4.640 -0.001 0.000 0.207 194 D C 1.365 177.740 176.300 0.125 0.000 0.966 194 D CA 0.904 55.005 54.000 0.169 0.000 0.868 194 D CB -0.097 40.766 40.800 0.105 0.000 0.943 194 D HN 0.413 nan 8.370 nan 0.000 0.514 195 S N -0.149 115.606 115.700 0.092 0.000 2.702 195 S HA 0.247 4.716 4.470 -0.001 0.000 0.314 195 S C 1.541 176.175 174.600 0.057 0.000 1.244 195 S CA 0.770 59.009 58.200 0.064 0.000 1.058 195 S CB 0.648 63.902 63.200 0.090 0.000 0.783 195 S HN 0.495 nan 8.310 nan 0.000 0.503 196 G N 2.320 111.145 108.800 0.041 0.000 2.238 196 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.217 196 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.217 196 G C 0.360 175.296 174.900 0.060 0.000 0.996 196 G CA -0.203 44.918 45.100 0.035 0.000 0.632 196 G HN 1.122 nan 8.290 nan 0.000 0.503 197 G N 0.855 109.705 108.800 0.082 0.000 2.580 197 G HA2 0.640 4.599 3.960 -0.001 0.000 0.278 197 G HA3 0.640 4.599 3.960 -0.001 0.000 0.278 197 G C -2.009 172.913 174.900 0.037 0.000 1.212 197 G CA -0.464 44.681 45.100 0.076 0.000 0.939 197 G HN 0.296 nan 8.290 nan 0.000 0.513 198 P HA 0.150 nan 4.420 nan 0.000 0.271 198 P C -0.773 176.352 177.300 -0.291 0.000 1.216 198 P CA -0.315 62.613 63.100 -0.287 0.000 0.771 198 P CB 1.515 32.827 31.700 -0.645 0.000 0.864 199 L N 5.113 126.154 121.223 -0.304 0.000 2.277 199 L HA 0.320 4.659 4.340 -0.001 0.000 0.284 199 L C -0.033 176.690 176.870 -0.245 0.000 1.028 199 L CA -0.396 54.209 54.840 -0.391 0.000 0.835 199 L CB -0.088 41.442 42.059 -0.882 0.000 1.215 199 L HN 0.359 nan 8.230 nan 0.000 0.425 200 H N 4.543 123.552 119.070 -0.102 0.000 2.652 200 H HA 0.304 4.859 4.556 -0.002 0.000 0.298 200 H C -0.742 174.759 175.328 0.289 0.000 1.076 200 H CA -0.468 55.636 56.048 0.093 0.000 1.360 200 H CB 0.803 30.515 29.762 -0.083 0.000 1.421 200 H HN 0.575 nan 8.280 nan 0.000 0.464 201 c N 4.489 123.335 118.600 0.409 0.000 2.379 201 c HA 0.182 4.752 4.570 -0.001 0.000 0.323 201 c C 0.419 174.585 174.090 0.126 0.000 1.262 201 c CA -0.941 55.516 56.329 0.213 0.000 1.581 201 c CB 1.016 43.419 42.510 -0.179 0.000 2.221 201 c HN 0.613 nan 8.230 nan 0.000 0.497 202 L N 4.515 125.710 121.223 -0.047 0.000 2.342 202 L HA 0.558 4.897 4.340 -0.001 0.000 0.285 202 L C -0.442 176.322 176.870 -0.177 0.000 1.095 202 L CA 0.623 55.257 54.840 -0.343 0.000 0.843 202 L CB 0.304 42.104 42.059 -0.433 0.000 1.201 202 L HN 0.573 nan 8.230 nan 0.000 0.445 203 V N 4.886 124.722 119.914 -0.131 0.000 2.525 203 V HA 0.330 4.449 4.120 -0.001 0.000 0.299 203 V C 0.212 176.280 176.094 -0.044 0.000 1.034 203 V CA -1.096 61.163 62.300 -0.069 0.000 0.863 203 V CB 1.471 33.289 31.823 -0.009 0.000 0.999 203 V HN 0.839 nan 8.190 nan 0.000 0.423 204 N N 3.714 122.389 118.700 -0.041 0.000 2.707 204 N HA -0.234 4.505 4.740 -0.001 0.000 0.253 204 N C 1.100 176.587 175.510 -0.039 0.000 0.998 204 N CA 0.717 53.749 53.050 -0.030 0.000 0.751 204 N CB -0.679 37.802 38.487 -0.010 0.000 0.920 204 N HN 1.507 nan 8.380 nan 0.000 0.539 205 G N -0.836 107.921 108.800 -0.071 0.000 2.162 205 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.260 205 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.260 205 G C -0.204 174.642 174.900 -0.090 0.000 0.976 205 G CA 0.621 45.672 45.100 -0.081 0.000 0.655 205 G HN 0.693 nan 8.290 nan 0.000 0.533 206 Q N -0.653 119.094 119.800 -0.088 0.000 2.347 206 Q HA 0.606 4.945 4.340 -0.001 0.000 0.271 206 Q C -0.954 175.033 176.000 -0.022 0.000 1.064 206 Q CA -1.104 54.682 55.803 -0.029 0.000 0.800 206 Q CB 1.309 30.062 28.738 0.026 0.000 1.304 206 Q HN 0.245 nan 8.270 nan 0.000 0.438 207 Y N 1.264 121.638 120.300 0.123 0.000 2.436 207 Y HA 0.442 4.991 4.550 -0.001 0.000 0.336 207 Y C 0.375 176.412 175.900 0.228 0.000 1.049 207 Y CA 0.084 58.308 58.100 0.205 0.000 1.294 207 Y CB 1.196 39.838 38.460 0.304 0.000 1.179 207 Y HN 0.613 nan 8.280 nan 0.000 0.520 208 A N 2.789 125.840 122.820 0.385 0.000 2.356 208 A HA 0.706 5.025 4.320 -0.001 0.000 0.323 208 A C -1.012 176.798 177.584 0.377 0.000 1.119 208 A CA -0.847 51.397 52.037 0.344 0.000 0.790 208 A CB 0.875 20.034 19.000 0.265 0.000 1.273 208 A HN 0.495 nan 8.150 nan 0.000 0.452 209 V N 3.491 123.518 119.914 0.189 0.000 2.370 209 V HA 0.122 4.242 4.120 -0.001 0.000 0.257 209 V C 0.881 176.961 176.094 -0.022 0.000 1.064 209 V CA 0.192 62.528 62.300 0.060 0.000 0.975 209 V CB -0.548 31.272 31.823 -0.004 0.000 1.067 209 V HN 1.019 nan 8.190 nan 0.000 0.485 210 H N 3.068 122.107 119.070 -0.051 0.000 2.639 210 H HA 0.246 4.801 4.556 -0.002 0.000 0.267 210 H C 1.179 176.465 175.328 -0.069 0.000 0.958 210 H CA 0.704 56.723 56.048 -0.048 0.000 1.221 210 H CB 1.462 31.183 29.762 -0.069 0.000 1.446 210 H HN 0.699 nan 8.280 nan 0.000 0.512 211 G N 0.565 109.331 108.800 -0.057 0.000 2.454 211 G HA2 0.468 4.427 3.960 -0.001 0.000 0.329 211 G HA3 0.468 4.427 3.960 -0.001 0.000 0.329 211 G C -1.135 173.821 174.900 0.095 0.000 1.177 211 G CA -0.289 44.801 45.100 -0.017 0.000 0.951 211 G HN 0.000 nan 8.290 nan 0.000 0.485 212 V N 0.950 120.987 119.914 0.205 0.000 2.447 212 V HA 0.266 4.385 4.120 -0.001 0.000 0.292 212 V C 0.207 176.402 176.094 0.169 0.000 1.021 212 V CA -0.749 61.636 62.300 0.142 0.000 0.850 212 V CB 1.411 33.253 31.823 0.032 0.000 1.005 212 V HN 0.819 nan 8.190 nan 0.000 0.426 213 T N 3.209 117.861 114.554 0.162 0.000 2.758 213 T HA 0.027 4.376 4.350 -0.001 0.000 0.281 213 T C 1.084 175.698 174.700 -0.143 0.000 0.963 213 T CA 1.124 63.138 62.100 -0.143 0.000 1.201 213 T CB 0.791 69.625 68.868 -0.056 0.000 0.906 213 T HN 0.833 nan 8.240 nan 0.000 0.528 214 S N 2.882 118.435 115.700 -0.246 0.000 2.748 214 S HA 0.441 4.910 4.470 -0.001 0.000 0.241 214 S C -0.000 174.659 174.600 0.099 0.000 1.064 214 S CA -0.312 57.858 58.200 -0.050 0.000 0.892 214 S CB 0.181 63.369 63.200 -0.020 0.000 0.810 214 S HN 0.679 nan 8.310 nan 0.000 0.555 215 F N -0.038 119.788 119.950 -0.206 0.000 2.741 215 F HA 0.715 5.242 4.527 -0.001 0.000 0.311 215 F C -0.335 175.418 175.800 -0.078 0.000 1.149 215 F CA -0.669 57.263 58.000 -0.114 0.000 0.930 215 F CB 1.102 40.032 39.000 -0.118 0.000 1.312 215 F HN 0.061 nan 8.300 nan 0.000 0.450 216 V N -0.176 119.934 119.914 0.327 0.000 7.022 216 V HA 0.607 4.726 4.120 -0.001 0.000 0.242 216 V C 0.598 177.026 176.094 0.556 0.000 1.627 216 V CA -0.298 62.226 62.300 0.373 0.000 0.737 216 V CB 0.942 32.881 31.823 0.192 0.000 1.827 216 V HN 0.862 nan 8.190 nan 0.000 0.336 217 R N -0.163 120.426 120.500 0.149 0.000 2.344 217 R HA 0.477 4.816 4.340 -0.001 0.000 0.209 217 R C 2.005 178.335 176.300 0.050 0.000 0.886 217 R CA 0.300 56.455 56.100 0.092 0.000 1.040 217 R CB 0.044 30.385 30.300 0.068 0.000 1.114 217 R HN 0.529 nan 8.270 nan 0.000 0.547 218 L N 0.758 121.993 121.223 0.020 0.000 2.201 218 L HA 0.054 4.393 4.340 -0.001 0.000 0.212 218 L C 0.934 177.809 176.870 0.009 0.000 1.105 218 L CA 0.936 55.773 54.840 -0.004 0.000 0.775 218 L CB -0.323 41.711 42.059 -0.042 0.000 0.913 218 L HN 0.347 nan 8.230 nan 0.000 0.440 219 G N -2.775 106.041 108.800 0.027 0.000 2.337 219 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.310 219 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.310 219 G C -0.682 174.245 174.900 0.045 0.000 1.534 219 G CA -0.721 44.398 45.100 0.033 0.000 0.982 219 G HN -0.173 nan 8.290 nan 0.000 0.672 220 c N 0.487 119.117 118.600 0.051 0.000 2.458 220 c HA 0.489 5.058 4.570 -0.001 0.000 0.343 220 c C 0.765 174.883 174.090 0.046 0.000 1.384 220 c CA 0.539 56.904 56.329 0.061 0.000 1.555 220 c CB -2.616 39.929 42.510 0.059 0.000 1.599 220 c HN 1.027 nan 8.230 nan 0.000 0.600 221 V N -0.651 119.247 119.914 -0.028 0.000 2.485 221 V HA -0.009 4.110 4.120 -0.001 0.000 0.254 221 V C 0.033 176.063 176.094 -0.105 0.000 1.842 221 V CA -0.661 61.596 62.300 -0.071 0.000 0.746 221 V CB -0.071 31.690 31.823 -0.103 0.000 1.306 221 V HN 0.315 nan 8.190 nan 0.000 0.494 222 T N 5.928 120.418 114.554 -0.108 0.000 2.905 222 T HA 0.224 4.573 4.350 -0.001 0.000 0.299 222 T C 0.978 175.530 174.700 -0.246 0.000 1.024 222 T CA 1.004 63.022 62.100 -0.138 0.000 1.151 222 T CB -0.064 68.737 68.868 -0.112 0.000 0.987 222 T HN 0.871 nan 8.240 nan 0.000 0.535 223 R N 0.181 120.501 120.500 -0.301 0.000 3.770 223 R HA -0.134 4.205 4.340 -0.001 0.000 0.305 223 R C -0.532 175.413 176.300 -0.592 0.000 1.184 223 R CA 0.644 56.357 56.100 -0.645 0.000 0.823 223 R CB -0.979 28.728 30.300 -0.988 0.000 1.285 223 R HN 0.376 nan 8.270 nan 0.000 0.499 224 K N 0.133 120.323 120.400 -0.351 0.000 2.624 224 K HA 0.289 4.608 4.320 -0.001 0.000 0.200 224 K C -2.571 174.058 176.600 0.049 0.000 1.036 224 K CA -2.115 53.943 56.287 -0.382 0.000 1.029 224 K CB 1.503 33.685 32.500 -0.530 0.000 1.317 224 K HN -0.066 nan 8.250 nan 0.000 0.555 225 P HA -0.055 nan 4.420 nan 0.000 0.267 225 P C -0.136 177.354 177.300 0.318 0.000 1.195 225 P CA 0.295 63.573 63.100 0.297 0.000 0.773 225 P CB 0.381 32.275 31.700 0.322 0.000 0.837 226 T N 1.308 115.947 114.554 0.140 0.000 2.940 226 T HA 0.203 4.553 4.350 -0.001 0.000 0.309 226 T C 0.147 174.664 174.700 -0.305 0.000 1.056 226 T CA 0.037 62.082 62.100 -0.091 0.000 1.137 226 T CB 0.017 68.824 68.868 -0.102 0.000 0.976 226 T HN 0.061 nan 8.240 nan 0.000 0.547 227 V N 4.119 123.578 119.914 -0.758 0.000 2.540 227 V HA 0.610 4.729 4.120 -0.001 0.000 0.302 227 V C -0.778 174.803 176.094 -0.855 0.000 1.035 227 V CA -0.780 61.006 62.300 -0.857 0.000 0.873 227 V CB 1.207 32.012 31.823 -1.696 0.000 0.992 227 V HN 0.726 nan 8.190 nan 0.000 0.428 228 F N 0.666 120.451 119.950 -0.276 0.000 2.561 228 F HA 0.544 5.070 4.527 -0.001 0.000 0.321 228 F C 0.692 176.424 175.800 -0.114 0.000 1.065 228 F CA -0.819 57.087 58.000 -0.155 0.000 0.934 228 F CB 1.852 40.796 39.000 -0.095 0.000 1.215 228 F HN 0.285 nan 8.300 nan 0.000 0.471 229 T N 1.703 116.309 114.554 0.087 0.000 2.779 229 T HA 0.178 4.527 4.350 -0.001 0.000 0.296 229 T C 0.178 174.951 174.700 0.122 0.000 0.938 229 T CA -0.441 61.691 62.100 0.054 0.000 1.119 229 T CB 0.158 68.990 68.868 -0.061 0.000 0.891 229 T HN 0.446 nan 8.240 nan 0.000 0.526 230 R N 3.787 124.369 120.500 0.136 0.000 2.345 230 R HA 0.154 4.493 4.340 -0.001 0.000 0.331 230 R C 0.994 177.390 176.300 0.161 0.000 1.067 230 R CA -0.208 55.954 56.100 0.102 0.000 0.962 230 R CB -0.123 30.196 30.300 0.032 0.000 0.987 230 R HN 0.516 nan 8.270 nan 0.000 0.451 231 V N 3.128 123.109 119.914 0.110 0.000 2.392 231 V HA -0.275 3.844 4.120 -0.001 0.000 0.249 231 V C 2.233 178.379 176.094 0.086 0.000 1.059 231 V CA 2.222 64.601 62.300 0.132 0.000 1.051 231 V CB -0.459 31.372 31.823 0.013 0.000 0.658 231 V HN 0.943 nan 8.190 nan 0.000 0.455 232 S N 1.057 116.740 115.700 -0.028 0.000 2.500 232 S HA -0.056 4.413 4.470 -0.001 0.000 0.239 232 S C 1.796 176.354 174.600 -0.070 0.000 0.989 232 S CA 1.111 59.277 58.200 -0.056 0.000 0.951 232 S CB -0.366 62.783 63.200 -0.084 0.000 0.759 232 S HN 0.592 nan 8.310 nan 0.000 0.523 233 A N -0.343 122.397 122.820 -0.132 0.000 2.238 233 A HA 0.348 4.667 4.320 -0.001 0.000 0.208 233 A C 0.898 178.154 177.584 -0.547 0.000 1.177 233 A CA 0.160 51.976 52.037 -0.369 0.000 0.804 233 A CB -0.457 18.227 19.000 -0.527 0.000 0.823 233 A HN 0.679 nan 8.150 nan 0.000 0.482 234 Y N -1.481 118.849 120.300 0.051 0.000 2.641 234 Y HA 0.264 4.814 4.550 -0.001 0.000 0.248 234 Y C 1.469 177.487 175.900 0.196 0.000 1.170 234 Y CA -0.818 57.376 58.100 0.157 0.000 1.201 234 Y CB 0.351 38.933 38.460 0.203 0.000 1.232 234 Y HN 0.137 nan 8.280 nan 0.000 0.537 235 I N -0.503 120.167 120.570 0.167 0.000 2.252 235 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 235 I C 2.066 178.232 176.117 0.082 0.000 1.102 235 I CA 1.211 62.573 61.300 0.104 0.000 1.385 235 I CB -1.199 36.822 38.000 0.034 0.000 1.064 235 I HN 0.112 nan 8.210 nan 0.000 0.414 236 S N 0.082 115.835 115.700 0.088 0.000 2.359 236 S HA -0.256 4.213 4.470 -0.001 0.000 0.224 236 S C 1.711 176.356 174.600 0.075 0.000 1.035 236 S CA 1.438 59.675 58.200 0.061 0.000 1.018 236 S CB -0.666 62.576 63.200 0.071 0.000 0.876 236 S HN 0.574 nan 8.310 nan 0.000 0.448 237 W N 2.385 123.716 121.300 0.051 0.000 2.302 237 W HA -0.221 4.438 4.660 -0.002 0.000 0.320 237 W C 1.800 178.321 176.519 0.004 0.000 1.241 237 W CA 1.600 58.988 57.345 0.071 0.000 1.264 237 W CB -0.625 28.984 29.460 0.249 0.000 1.154 237 W HN 0.224 nan 8.180 nan 0.000 0.483 238 I N 0.480 121.016 120.570 -0.057 0.000 2.163 238 I HA -0.376 3.793 4.170 -0.001 0.000 0.243 238 I C 1.852 177.733 176.117 -0.393 0.000 1.085 238 I CA 2.191 63.309 61.300 -0.304 0.000 1.347 238 I CB -0.942 37.027 38.000 -0.052 0.000 1.044 238 I HN 0.109 nan 8.210 nan 0.000 0.408 239 N N 0.628 119.184 118.700 -0.239 0.000 2.270 239 N HA -0.107 4.632 4.740 -0.001 0.000 0.181 239 N C 1.500 176.835 175.510 -0.291 0.000 1.016 239 N CA 0.981 53.887 53.050 -0.240 0.000 0.870 239 N CB -0.224 38.182 38.487 -0.135 0.000 0.979 239 N HN 0.372 nan 8.380 nan 0.000 0.431 240 N N -0.219 118.302 118.700 -0.298 0.000 2.309 240 N HA -0.064 4.675 4.740 -0.001 0.000 0.182 240 N C 1.220 176.490 175.510 -0.400 0.000 1.018 240 N CA 0.462 53.341 53.050 -0.286 0.000 0.876 240 N CB 0.261 38.610 38.487 -0.229 0.000 0.972 240 N HN 0.021 nan 8.380 nan 0.000 0.434 241 V N 1.019 120.552 119.914 -0.635 0.000 2.407 241 V HA -0.112 4.007 4.120 -0.001 0.000 0.245 241 V C 2.026 177.726 176.094 -0.658 0.000 1.041 241 V CA 1.127 63.025 62.300 -0.670 0.000 1.040 241 V CB -0.344 30.933 31.823 -0.910 0.000 0.671 241 V HN 0.271 nan 8.190 nan 0.000 0.455 242 I N 1.019 121.113 120.570 -0.793 0.000 2.179 242 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 242 I C 2.745 178.638 176.117 -0.374 0.000 1.088 242 I CA 1.563 62.372 61.300 -0.818 0.000 1.357 242 I CB -0.659 36.833 38.000 -0.848 0.000 1.051 242 I HN 0.292 nan 8.210 nan 0.000 0.409 243 A N 0.502 123.155 122.820 -0.277 0.000 1.986 243 A HA -0.241 4.078 4.320 -0.001 0.000 0.220 243 A C 2.335 179.860 177.584 -0.099 0.000 1.171 243 A CA 2.446 54.392 52.037 -0.151 0.000 0.640 243 A CB -0.584 18.334 19.000 -0.135 0.000 0.811 243 A HN 0.561 nan 8.150 nan 0.000 0.451 244 S N -2.186 113.441 115.700 -0.121 0.000 2.559 244 S HA 0.248 4.717 4.470 -0.001 0.000 0.226 244 S C 0.345 174.939 174.600 -0.011 0.000 1.000 244 S CA -0.420 57.740 58.200 -0.066 0.000 0.948 244 S CB -0.114 63.035 63.200 -0.085 0.000 0.870 244 S HN 0.591 nan 8.310 nan 0.000 0.497 245 N N 0.000 118.720 118.700 0.033 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.151 53.050 0.169 0.000 0.885 245 N CB 0.000 38.656 38.487 0.281 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667