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 1jim_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 0.000 176.121 176.094 0.044 0.000 1.182 16 V CA 0.000 62.326 62.300 0.043 0.000 1.235 16 V CB 0.000 31.836 31.823 0.022 0.000 1.184 17 V N 3.316 123.258 119.914 0.048 0.000 2.488 17 V HA 0.613 4.732 4.120 -0.001 0.000 0.277 17 V C 1.403 177.525 176.094 0.046 0.000 1.046 17 V CA 1.016 63.343 62.300 0.045 0.000 0.986 17 V CB 0.886 32.734 31.823 0.043 0.000 0.989 17 V HN 1.664 nan 8.190 nan 0.000 0.475 18 G N 3.475 112.302 108.800 0.045 0.000 2.221 18 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.265 18 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.265 18 G C 0.413 175.350 174.900 0.061 0.000 1.041 18 G CA 0.072 45.202 45.100 0.050 0.000 0.807 18 G HN 1.334 nan 8.290 nan 0.000 0.502 19 G N -1.214 107.621 108.800 0.058 0.000 2.613 19 G HA2 0.919 4.879 3.960 -0.001 0.000 0.303 19 G HA3 0.919 4.879 3.960 -0.001 0.000 0.303 19 G C 0.121 175.061 174.900 0.068 0.000 1.312 19 G CA 0.419 45.561 45.100 0.070 0.000 1.036 19 G HN 1.276 nan 8.290 nan 0.000 0.513 20 T N -2.388 112.215 114.554 0.081 0.000 2.908 20 T HA 0.538 4.887 4.350 -0.001 0.000 0.290 20 T C -0.295 174.444 174.700 0.065 0.000 1.034 20 T CA -0.709 61.435 62.100 0.073 0.000 1.010 20 T CB 2.259 71.178 68.868 0.086 0.000 1.068 20 T HN 0.598 nan 8.240 nan 0.000 0.481 21 E N 0.952 121.188 120.200 0.059 0.000 2.465 21 E HA 0.382 4.732 4.350 -0.001 0.000 0.260 21 E C 0.231 176.890 176.600 0.099 0.000 0.980 21 E CA -0.583 55.858 56.400 0.068 0.000 0.927 21 E CB 0.366 30.117 29.700 0.086 0.000 0.934 21 E HN 0.854 nan 8.360 nan 0.000 0.459 22 A N 4.698 127.597 122.820 0.131 0.000 2.371 22 A HA 0.109 4.428 4.320 -0.001 0.000 0.257 22 A C 0.033 177.705 177.584 0.147 0.000 1.089 22 A CA -0.339 51.804 52.037 0.177 0.000 0.794 22 A CB 0.531 19.694 19.000 0.270 0.000 1.029 22 A HN 0.775 nan 8.150 nan 0.000 0.488 23 Q N 0.322 120.121 119.800 -0.001 0.000 2.392 23 Q HA 0.083 4.422 4.340 -0.001 0.000 0.262 23 Q C 0.941 176.873 176.000 -0.114 0.000 1.003 23 Q CA -0.243 55.509 55.803 -0.086 0.000 0.888 23 Q CB 0.736 29.382 28.738 -0.153 0.000 1.260 23 Q HN 0.745 nan 8.270 nan 0.000 0.435 24 R N 1.312 121.674 120.500 -0.229 0.000 2.117 24 R HA -0.194 4.145 4.340 -0.001 0.000 0.243 24 R C 1.085 177.395 176.300 0.016 0.000 1.143 24 R CA 1.840 57.812 56.100 -0.212 0.000 0.968 24 R CB -0.080 30.162 30.300 -0.096 0.000 0.863 24 R HN 0.667 nan 8.270 nan 0.000 0.444 25 N N -1.022 117.637 118.700 -0.068 0.000 2.203 25 N HA 0.047 4.786 4.740 -0.001 0.000 0.207 25 N C 0.728 176.092 175.510 -0.243 0.000 1.130 25 N CA 0.039 53.017 53.050 -0.120 0.000 0.861 25 N CB 0.518 38.863 38.487 -0.238 0.000 1.005 25 N HN -0.133 nan 8.380 nan 0.000 0.507 26 S N -0.180 115.306 115.700 -0.356 0.000 2.368 26 S HA -0.012 4.458 4.470 -0.001 0.000 0.224 26 S C -0.127 173.881 174.600 -0.987 0.000 1.029 26 S CA 0.791 58.507 58.200 -0.807 0.000 0.988 26 S CB -0.223 62.276 63.200 -1.168 0.000 0.838 26 S HN 0.627 nan 8.310 nan 0.000 0.462 27 W N 1.810 123.003 121.300 -0.178 0.000 1.817 27 W HA 0.385 5.044 4.660 -0.001 0.000 0.289 27 W C -2.291 174.210 176.519 -0.031 0.000 0.841 27 W CA -1.687 55.550 57.345 -0.180 0.000 2.216 27 W CB 0.338 29.660 29.460 -0.230 0.000 2.396 27 W HN 0.117 nan 8.180 nan 0.000 0.421 28 P HA -0.107 nan 4.420 nan 0.000 0.242 28 P C 1.443 178.842 177.300 0.166 0.000 1.197 28 P CA 1.164 64.346 63.100 0.136 0.000 0.765 28 P CB 0.229 31.958 31.700 0.048 0.000 0.936 29 S N -2.135 113.689 115.700 0.205 0.000 2.558 29 S HA 0.018 4.487 4.470 -0.001 0.000 0.217 29 S C 1.060 175.795 174.600 0.225 0.000 0.975 29 S CA -0.266 58.058 58.200 0.207 0.000 0.912 29 S CB -0.679 62.651 63.200 0.218 0.000 0.776 29 S HN 0.022 nan 8.310 nan 0.000 0.526 30 Q N 1.982 121.937 119.800 0.258 0.000 2.311 30 Q HA 0.470 4.810 4.340 -0.001 0.000 0.272 30 Q C -0.410 175.762 176.000 0.286 0.000 1.012 30 Q CA -0.199 55.752 55.803 0.248 0.000 0.891 30 Q CB 0.364 29.217 28.738 0.191 0.000 1.201 30 Q HN 0.637 nan 8.270 nan 0.000 0.391 31 I N -0.119 120.629 120.570 0.295 0.000 2.797 31 I HA 0.637 4.806 4.170 -0.001 0.000 0.307 31 I C -0.578 175.767 176.117 0.380 0.000 1.033 31 I CA -0.693 60.774 61.300 0.279 0.000 1.071 31 I CB 2.398 40.489 38.000 0.151 0.000 1.255 31 I HN 0.428 nan 8.210 nan 0.000 0.445 32 S N 3.995 119.807 115.700 0.187 0.000 2.438 32 S HA 0.590 5.059 4.470 -0.001 0.000 0.293 32 S C -0.679 173.937 174.600 0.026 0.000 1.141 32 S CA -0.540 57.703 58.200 0.071 0.000 1.080 32 S CB 0.345 63.382 63.200 -0.271 0.000 0.978 32 S HN 0.663 nan 8.310 nan 0.000 0.479 33 L N 6.240 127.462 121.223 -0.003 0.000 2.260 33 L HA 0.475 4.814 4.340 -0.001 0.000 0.289 33 L C -0.344 176.489 176.870 -0.063 0.000 1.057 33 L CA 0.547 55.367 54.840 -0.034 0.000 0.811 33 L CB 0.801 42.850 42.059 -0.016 0.000 1.184 33 L HN 0.708 nan 8.230 nan 0.000 0.429 34 Q N 4.254 124.071 119.800 0.028 0.000 2.365 34 Q HA 0.396 4.736 4.340 -0.001 0.000 0.269 34 Q C -1.255 174.952 176.000 0.344 0.000 1.061 34 Q CA -0.682 55.194 55.803 0.121 0.000 0.816 34 Q CB 2.502 31.283 28.738 0.072 0.000 1.325 34 Q HN 0.689 nan 8.270 nan 0.000 0.446 35 Y N -1.533 118.920 120.300 0.255 0.000 3.203 35 Y HA 0.396 4.945 4.550 -0.002 0.000 0.326 35 Y C 1.423 177.353 175.900 0.051 0.000 1.438 35 Y CA -0.842 57.386 58.100 0.212 0.000 0.937 35 Y CB -0.403 38.091 38.460 0.056 0.000 1.296 35 Y HN 0.518 nan 8.280 nan 0.000 0.766 36 S N 0.066 115.661 115.700 -0.175 0.000 2.650 36 S HA -0.041 4.428 4.470 -0.001 0.000 0.256 36 S C 0.437 174.912 174.600 -0.209 0.000 0.975 36 S CA 0.897 58.991 58.200 -0.177 0.000 0.972 36 S CB -1.154 61.984 63.200 -0.103 0.000 0.758 36 S HN 0.668 nan 8.310 nan 0.000 0.542 37 S N -1.329 114.205 115.700 -0.276 0.000 2.745 37 S HA 0.751 5.220 4.470 -0.001 0.000 0.306 37 S C -1.911 172.432 174.600 -0.429 0.000 1.137 37 S CA -0.872 57.194 58.200 -0.224 0.000 0.900 37 S CB 0.676 63.804 63.200 -0.121 0.000 1.176 37 S HN 0.461 nan 8.310 nan 0.000 0.520 38 W N 1.022 122.223 121.300 -0.164 0.000 2.656 38 W HA 0.738 5.398 4.660 0.001 0.000 0.327 38 W C -0.212 176.152 176.519 -0.258 0.000 1.041 38 W CA -0.515 56.699 57.345 -0.219 0.000 1.229 38 W CB 1.677 31.047 29.460 -0.151 0.000 1.397 38 W HN 0.785 nan 8.180 nan 0.000 0.479 39 A N 1.902 124.603 122.820 -0.199 0.000 2.355 39 A HA 0.524 4.843 4.320 -0.001 0.000 0.324 39 A C -1.311 176.219 177.584 -0.091 0.000 1.117 39 A CA -0.802 51.115 52.037 -0.199 0.000 0.785 39 A CB 0.626 19.380 19.000 -0.409 0.000 1.254 39 A HN 0.744 nan 8.150 nan 0.000 0.453 40 H N 0.573 119.598 119.070 -0.075 0.000 2.764 40 H HA 0.374 4.929 4.556 -0.001 0.000 0.341 40 H C 0.909 176.285 175.328 0.080 0.000 1.072 40 H CA 1.569 57.592 56.048 -0.041 0.000 1.444 40 H CB 1.222 30.910 29.762 -0.124 0.000 1.458 40 H HN 0.570 nan 8.280 nan 0.000 0.572 41 T N 2.806 117.109 114.554 -0.419 0.000 3.019 41 T HA 0.238 4.587 4.350 -0.001 0.000 0.247 41 T C -0.267 174.226 174.700 -0.345 0.000 0.992 41 T CA 0.478 62.461 62.100 -0.196 0.000 1.036 41 T CB 0.165 69.083 68.868 0.083 0.000 1.063 41 T HN 0.607 nan 8.240 nan 0.000 0.476 42 c N 0.418 118.707 118.600 -0.519 0.000 3.171 42 c HA 0.823 5.393 4.570 -0.001 0.000 0.308 42 c C 0.901 174.984 174.090 -0.012 0.000 1.334 42 c CA -1.028 55.192 56.329 -0.180 0.000 1.473 42 c CB 1.303 43.759 42.510 -0.090 0.000 1.866 42 c HN 0.588 nan 8.230 nan 0.000 0.465 43 G N -0.062 108.844 108.800 0.178 0.000 2.532 43 G HA2 0.775 4.734 3.960 -0.001 0.000 0.291 43 G HA3 0.775 4.734 3.960 -0.001 0.000 0.291 43 G C -0.160 174.829 174.900 0.148 0.000 1.349 43 G CA 0.264 45.518 45.100 0.257 0.000 1.038 43 G HN 1.379 nan 8.290 nan 0.000 0.518 44 G N -2.549 106.349 108.800 0.163 0.000 2.488 44 G HA2 0.539 4.498 3.960 -0.001 0.000 0.301 44 G HA3 0.539 4.498 3.960 -0.001 0.000 0.301 44 G C -1.454 173.523 174.900 0.128 0.000 1.339 44 G CA -0.324 44.848 45.100 0.119 0.000 0.803 44 G HN 0.742 nan 8.290 nan 0.000 0.482 45 T N 0.580 115.203 114.554 0.115 0.000 2.879 45 T HA 0.455 4.804 4.350 -0.001 0.000 0.290 45 T C -0.739 174.039 174.700 0.130 0.000 0.993 45 T CA -0.368 61.807 62.100 0.124 0.000 0.975 45 T CB 1.734 70.661 68.868 0.100 0.000 0.981 45 T HN 0.601 nan 8.240 nan 0.000 0.439 46 L N 5.491 126.795 121.223 0.135 0.000 2.433 46 L HA 0.394 4.734 4.340 -0.001 0.000 0.275 46 L C 0.882 177.830 176.870 0.131 0.000 1.128 46 L CA 0.301 55.218 54.840 0.128 0.000 0.875 46 L CB -0.174 41.954 42.059 0.114 0.000 1.171 46 L HN 0.794 nan 8.230 nan 0.000 0.463 47 I N 0.688 121.346 120.570 0.146 0.000 4.139 47 I HA 0.450 4.619 4.170 -0.001 0.000 0.320 47 I C 0.461 176.658 176.117 0.135 0.000 1.290 47 I CA -0.287 61.091 61.300 0.130 0.000 1.253 47 I CB 0.252 38.320 38.000 0.113 0.000 1.122 47 I HN 0.474 nan 8.210 nan 0.000 0.421 48 R N 0.753 121.366 120.500 0.189 0.000 2.774 48 R HA 0.391 4.731 4.340 -0.001 0.000 0.272 48 R C 0.249 176.643 176.300 0.157 0.000 1.000 48 R CA -0.545 55.671 56.100 0.193 0.000 0.906 48 R CB 1.241 31.742 30.300 0.334 0.000 1.227 48 R HN 0.042 nan 8.270 nan 0.000 0.468 49 Q N 0.489 120.356 119.800 0.111 0.000 2.443 49 Q HA -0.157 4.183 4.340 -0.001 0.000 0.213 49 Q C 0.103 176.122 176.000 0.031 0.000 0.982 49 Q CA 1.756 57.597 55.803 0.064 0.000 0.894 49 Q CB -0.052 28.714 28.738 0.047 0.000 0.947 49 Q HN 0.614 nan 8.270 nan 0.000 0.480 50 N N -2.322 116.398 118.700 0.033 0.000 2.241 50 N HA 0.127 4.866 4.740 -0.001 0.000 0.238 50 N C -1.035 174.277 175.510 -0.329 0.000 1.244 50 N CA -0.457 52.514 53.050 -0.132 0.000 0.880 50 N CB 0.557 38.941 38.487 -0.171 0.000 1.179 50 N HN 0.006 nan 8.380 nan 0.000 0.513 51 W N 0.882 122.185 121.300 0.005 0.000 2.998 51 W HA 0.588 5.248 4.660 -0.001 0.000 0.335 51 W C -1.098 175.431 176.519 0.018 0.000 1.110 51 W CA -0.698 56.649 57.345 0.004 0.000 1.230 51 W CB 1.812 31.266 29.460 -0.009 0.000 1.405 51 W HN -0.316 nan 8.180 nan 0.000 0.493 52 V N 4.296 124.353 119.914 0.238 0.000 2.680 52 V HA 0.484 4.603 4.120 -0.001 0.000 0.309 52 V C -0.289 175.928 176.094 0.206 0.000 1.052 52 V CA -1.190 61.216 62.300 0.176 0.000 0.908 52 V CB 1.904 33.786 31.823 0.100 0.000 1.001 52 V HN 0.605 nan 8.190 nan 0.000 0.431 53 M N 3.957 123.655 119.600 0.163 0.000 2.180 53 M HA 0.628 5.107 4.480 -0.001 0.000 0.350 53 M C -0.399 175.962 176.300 0.102 0.000 1.125 53 M CA 0.393 55.779 55.300 0.143 0.000 1.031 53 M CB 1.460 34.137 32.600 0.128 0.000 1.623 53 M HN 0.850 nan 8.290 nan 0.000 0.451 54 T N 2.672 117.273 114.554 0.079 0.000 2.618 54 T HA 0.824 5.173 4.350 -0.001 0.000 0.286 54 T C -1.561 173.126 174.700 -0.022 0.000 1.027 54 T CA -0.421 61.700 62.100 0.035 0.000 1.063 54 T CB 1.395 70.285 68.868 0.037 0.000 1.440 54 T HN 0.800 nan 8.240 nan 0.000 0.505 55 A N 0.487 123.266 122.820 -0.068 0.000 2.306 55 A HA 0.737 5.056 4.320 -0.001 0.000 0.314 55 A C 1.510 178.944 177.584 -0.250 0.000 1.164 55 A CA 0.231 52.164 52.037 -0.174 0.000 0.822 55 A CB 0.387 19.315 19.000 -0.120 0.000 1.130 55 A HN 1.199 nan 8.150 nan 0.000 0.496 56 A N 0.895 123.429 122.820 -0.476 0.000 1.927 56 A HA -0.266 4.054 4.320 -0.001 0.000 0.220 56 A C 1.924 179.215 177.584 -0.488 0.000 1.185 56 A CA 2.556 54.205 52.037 -0.645 0.000 0.639 56 A CB -1.062 17.100 19.000 -1.397 0.000 0.820 56 A HN 1.151 nan 8.150 nan 0.000 0.451 57 H N -0.479 118.199 119.070 -0.654 0.000 2.426 57 H HA -0.165 4.390 4.556 -0.001 0.000 0.298 57 H C 1.860 177.164 175.328 -0.041 0.000 1.107 57 H CA 1.513 57.477 56.048 -0.140 0.000 1.298 57 H CB -0.773 28.946 29.762 -0.072 0.000 1.377 57 H HN 0.468 nan 8.280 nan 0.000 0.519 58 c N -0.232 118.311 118.600 -0.096 0.000 2.468 58 c HA 0.058 4.627 4.570 -0.001 0.000 0.277 58 c C 2.160 176.202 174.090 -0.080 0.000 1.400 58 c CA 0.806 57.053 56.329 -0.137 0.000 1.770 58 c CB -0.594 41.863 42.510 -0.088 0.000 1.905 58 c HN 0.603 nan 8.230 nan 0.000 0.519 59 V N -2.887 117.008 119.914 -0.032 0.000 3.121 59 V HA 0.282 4.401 4.120 -0.001 0.000 0.344 59 V C 0.842 176.972 176.094 0.060 0.000 1.390 59 V CA 0.434 62.740 62.300 0.010 0.000 1.177 59 V CB -0.610 31.228 31.823 0.026 0.000 1.163 59 V HN 0.186 nan 8.190 nan 0.000 0.484 60 D N 1.201 121.662 120.400 0.100 0.000 2.178 60 D HA -0.027 4.613 4.640 -0.001 0.000 0.201 60 D C 1.047 177.393 176.300 0.076 0.000 0.980 60 D CA 0.961 55.057 54.000 0.160 0.000 0.842 60 D CB 0.125 41.078 40.800 0.255 0.000 0.948 60 D HN 0.357 nan 8.370 nan 0.000 0.472 61 R N 1.321 121.829 120.500 0.013 0.000 2.410 61 R HA 0.215 4.554 4.340 -0.001 0.000 0.288 61 R C 0.162 176.454 176.300 -0.013 0.000 1.051 61 R CA -0.080 56.005 56.100 -0.025 0.000 1.021 61 R CB 0.316 30.552 30.300 -0.106 0.000 1.032 61 R HN 0.149 nan 8.270 nan 0.000 0.481 62 E N 3.642 123.839 120.200 -0.005 0.000 1.932 62 E HA 0.189 4.539 4.350 -0.001 0.000 0.259 62 E C -0.176 176.426 176.600 0.003 0.000 1.099 62 E CA -0.039 56.367 56.400 0.009 0.000 0.970 62 E CB 0.288 29.999 29.700 0.018 0.000 1.143 62 E HN 0.234 nan 8.360 nan 0.000 0.441 63 L N 0.556 121.782 121.223 0.006 0.000 2.286 63 L HA 0.487 4.827 4.340 -0.001 0.000 0.265 63 L C 0.554 177.468 176.870 0.073 0.000 1.012 63 L CA -0.911 53.943 54.840 0.024 0.000 0.818 63 L CB 1.911 43.969 42.059 -0.002 0.000 1.337 63 L HN 0.171 nan 8.230 nan 0.000 0.438 64 T N 0.559 115.172 114.554 0.099 0.000 2.927 64 T HA 0.707 5.056 4.350 -0.001 0.000 0.281 64 T C -0.558 174.316 174.700 0.290 0.000 0.998 64 T CA -0.594 61.592 62.100 0.143 0.000 1.019 64 T CB 1.396 70.314 68.868 0.084 0.000 1.061 64 T HN 0.709 nan 8.240 nan 0.000 0.518 65 R N -1.195 119.369 120.500 0.107 0.000 2.753 65 R HA 0.555 4.894 4.340 -0.001 0.000 0.272 65 R C -2.448 173.787 176.300 -0.109 0.000 1.034 65 R CA -0.864 55.148 56.100 -0.146 0.000 0.869 65 R CB 0.481 30.430 30.300 -0.585 0.000 1.264 65 R HN 0.385 nan 8.270 nan 0.000 0.481 66 V N 1.956 121.804 119.914 -0.109 0.000 2.435 66 V HA 0.445 4.564 4.120 -0.001 0.000 0.290 66 V C -0.388 175.635 176.094 -0.118 0.000 1.030 66 V CA -0.685 61.568 62.300 -0.079 0.000 0.881 66 V CB 1.747 33.545 31.823 -0.042 0.000 0.983 66 V HN 0.523 nan 8.190 nan 0.000 0.445 67 V N 5.903 125.744 119.914 -0.121 0.000 2.334 67 V HA 0.414 4.533 4.120 -0.001 0.000 0.281 67 V C 0.001 176.027 176.094 -0.113 0.000 1.016 67 V CA -0.674 61.499 62.300 -0.211 0.000 0.832 67 V CB 1.433 33.097 31.823 -0.265 0.000 0.999 67 V HN 0.716 nan 8.190 nan 0.000 0.439 68 V N 2.009 121.846 119.914 -0.127 0.000 2.644 68 V HA 0.944 5.063 4.120 -0.001 0.000 0.295 68 V C 1.017 177.087 176.094 -0.041 0.000 1.053 68 V CA 0.353 62.635 62.300 -0.031 0.000 0.987 68 V CB 0.868 32.689 31.823 -0.003 0.000 1.006 68 V HN 1.538 nan 8.190 nan 0.000 0.472 69 G N 2.206 111.049 108.800 0.072 0.000 2.176 69 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.252 69 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.252 69 G C -0.079 174.862 174.900 0.068 0.000 1.024 69 G CA 0.492 45.640 45.100 0.080 0.000 0.755 69 G HN 1.400 nan 8.290 nan 0.000 0.507 70 E N -0.797 119.503 120.200 0.168 0.000 2.259 70 E HA 0.626 4.976 4.350 -0.001 0.000 0.281 70 E C 0.844 177.718 176.600 0.456 0.000 1.027 70 E CA -0.531 55.992 56.400 0.206 0.000 0.838 70 E CB 0.731 30.477 29.700 0.077 0.000 1.066 70 E HN 0.447 nan 8.360 nan 0.000 0.401 71 H N 3.016 122.245 119.070 0.265 0.000 2.274 71 H HA 0.326 4.881 4.556 -0.001 0.000 0.271 71 H C -0.290 175.275 175.328 0.395 0.000 0.945 71 H CA 0.142 56.383 56.048 0.321 0.000 1.200 71 H CB 0.430 30.281 29.762 0.149 0.000 1.456 71 H HN 0.416 nan 8.280 nan 0.000 0.536 72 N N 1.362 120.155 118.700 0.156 0.000 2.425 72 N HA 0.066 4.806 4.740 -0.001 0.000 0.268 72 N C 0.803 176.331 175.510 0.030 0.000 0.991 72 N CA -0.033 53.070 53.050 0.089 0.000 0.931 72 N CB 1.135 39.684 38.487 0.103 0.000 1.130 72 N HN 0.415 nan 8.380 nan 0.000 0.493 73 L N 3.331 124.528 121.223 -0.044 0.000 2.131 73 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 73 L C 0.818 177.645 176.870 -0.071 0.000 1.092 73 L CA 1.315 56.043 54.840 -0.187 0.000 0.759 73 L CB -0.102 41.789 42.059 -0.279 0.000 0.903 73 L HN 0.572 nan 8.230 nan 0.000 0.435 74 N N -1.556 117.132 118.700 -0.020 0.000 2.236 74 N HA 0.092 4.831 4.740 -0.001 0.000 0.196 74 N C -0.400 175.118 175.510 0.015 0.000 1.114 74 N CA -0.035 53.014 53.050 -0.002 0.000 0.859 74 N CB 0.604 39.094 38.487 0.006 0.000 0.982 74 N HN 0.318 nan 8.380 nan 0.000 0.493 75 Q N -0.042 119.773 119.800 0.026 0.000 2.416 75 Q HA 0.263 4.602 4.340 -0.001 0.000 0.281 75 Q C -1.418 174.607 176.000 0.042 0.000 1.067 75 Q CA -0.965 54.859 55.803 0.035 0.000 0.809 75 Q CB 1.786 30.551 28.738 0.044 0.000 1.418 75 Q HN 0.035 nan 8.270 nan 0.000 0.411 76 N N 0.958 119.679 118.700 0.036 0.000 2.411 76 N HA 0.070 4.809 4.740 -0.001 0.000 0.259 76 N C -0.056 175.467 175.510 0.022 0.000 1.103 76 N CA 0.223 53.295 53.050 0.037 0.000 0.954 76 N CB 0.566 39.072 38.487 0.032 0.000 1.085 76 N HN 0.486 nan 8.380 nan 0.000 0.485 77 N N 3.026 121.732 118.700 0.011 0.000 2.422 77 N HA 0.055 4.795 4.740 -0.001 0.000 0.181 77 N C 0.865 176.326 175.510 -0.081 0.000 1.080 77 N CA 0.841 53.878 53.050 -0.021 0.000 0.893 77 N CB 0.119 38.600 38.487 -0.009 0.000 0.973 77 N HN 0.820 nan 8.380 nan 0.000 0.456 78 G N 0.670 109.432 108.800 -0.064 0.000 2.184 78 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.264 78 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.264 78 G C 0.916 175.731 174.900 -0.142 0.000 0.975 78 G CA 1.306 46.359 45.100 -0.077 0.000 0.642 78 G HN 0.504 nan 8.290 nan 0.000 0.536 79 T N -2.327 112.100 114.554 -0.212 0.000 3.003 79 T HA 0.456 4.805 4.350 -0.001 0.000 0.261 79 T C 0.502 175.088 174.700 -0.190 0.000 1.003 79 T CA 0.620 62.538 62.100 -0.304 0.000 0.917 79 T CB 0.723 69.170 68.868 -0.701 0.000 1.084 79 T HN 0.336 nan 8.240 nan 0.000 0.522 80 E N 2.297 122.389 120.200 -0.180 0.000 2.414 80 E HA 0.309 4.659 4.350 -0.001 0.000 0.263 80 E C -0.287 176.123 176.600 -0.317 0.000 1.000 80 E CA 0.361 56.569 56.400 -0.320 0.000 0.914 80 E CB 0.398 29.821 29.700 -0.461 0.000 0.948 80 E HN 0.537 nan 8.360 nan 0.000 0.444 81 Q N 1.981 121.557 119.800 -0.373 0.000 2.340 81 Q HA 0.389 4.728 4.340 -0.001 0.000 0.268 81 Q C -1.230 174.493 176.000 -0.461 0.000 1.031 81 Q CA -0.712 54.900 55.803 -0.318 0.000 0.804 81 Q CB 1.514 30.173 28.738 -0.131 0.000 1.286 81 Q HN 0.503 nan 8.270 nan 0.000 0.448 82 Y N 0.860 121.096 120.300 -0.106 0.000 2.342 82 Y HA 0.494 5.044 4.550 -0.001 0.000 0.338 82 Y C -0.304 175.505 175.900 -0.151 0.000 0.965 82 Y CA -0.886 57.114 58.100 -0.167 0.000 1.159 82 Y CB 1.185 39.515 38.460 -0.218 0.000 1.157 82 Y HN 0.272 nan 8.280 nan 0.000 0.486 83 V N 2.354 122.238 119.914 -0.049 0.000 2.656 83 V HA 0.686 4.806 4.120 -0.001 0.000 0.307 83 V C 0.485 176.532 176.094 -0.079 0.000 1.051 83 V CA -1.189 61.076 62.300 -0.058 0.000 0.893 83 V CB 1.805 33.591 31.823 -0.062 0.000 0.999 83 V HN 0.932 nan 8.190 nan 0.000 0.426 84 G N 2.128 110.893 108.800 -0.060 0.000 2.527 84 G HA2 0.442 4.401 3.960 -0.001 0.000 0.248 84 G HA3 0.442 4.401 3.960 -0.001 0.000 0.248 84 G C -0.417 174.456 174.900 -0.046 0.000 1.231 84 G CA -0.285 44.792 45.100 -0.038 0.000 0.838 84 G HN 0.603 nan 8.290 nan 0.000 0.570 85 V N 1.747 121.651 119.914 -0.018 0.000 2.406 85 V HA 0.153 4.272 4.120 -0.001 0.000 0.272 85 V C 1.108 177.179 176.094 -0.038 0.000 1.043 85 V CA -0.118 62.161 62.300 -0.035 0.000 0.915 85 V CB 1.326 33.148 31.823 -0.001 0.000 0.988 85 V HN 0.979 nan 8.190 nan 0.000 0.466 86 Q N 3.964 123.713 119.800 -0.085 0.000 2.349 86 Q HA 0.189 4.528 4.340 -0.001 0.000 0.209 86 Q C 0.633 176.599 176.000 -0.056 0.000 0.920 86 Q CA 0.619 56.379 55.803 -0.071 0.000 0.901 86 Q CB 0.635 29.308 28.738 -0.110 0.000 1.021 86 Q HN 0.694 nan 8.270 nan 0.000 0.519 87 K N 0.309 120.664 120.400 -0.076 0.000 2.525 87 K HA 0.426 4.745 4.320 -0.001 0.000 0.254 87 K C -1.796 174.812 176.600 0.013 0.000 0.934 87 K CA -0.464 55.811 56.287 -0.020 0.000 0.802 87 K CB 1.568 34.057 32.500 -0.019 0.000 1.295 87 K HN 0.007 nan 8.250 nan 0.000 0.433 88 I N 3.469 124.075 120.570 0.061 0.000 2.404 88 I HA 0.336 4.505 4.170 -0.001 0.000 0.293 88 I C -0.908 175.294 176.117 0.141 0.000 0.992 88 I CA -0.979 60.380 61.300 0.098 0.000 1.149 88 I CB 2.118 40.167 38.000 0.082 0.000 1.315 88 I HN 0.229 nan 8.210 nan 0.000 0.446 89 V N 7.228 127.262 119.914 0.200 0.000 2.357 89 V HA 0.321 4.441 4.120 -0.001 0.000 0.281 89 V C -0.024 176.266 176.094 0.326 0.000 1.015 89 V CA -0.618 61.823 62.300 0.236 0.000 0.827 89 V CB 1.491 33.443 31.823 0.215 0.000 1.018 89 V HN 0.400 nan 8.190 nan 0.000 0.432 90 V N 3.020 123.096 119.914 0.269 0.000 2.785 90 V HA 0.294 4.413 4.120 -0.001 0.000 0.300 90 V C 0.346 176.586 176.094 0.244 0.000 1.062 90 V CA -0.763 61.675 62.300 0.230 0.000 1.029 90 V CB 1.328 33.256 31.823 0.175 0.000 1.024 90 V HN 0.899 nan 8.190 nan 0.000 0.477 91 H N 6.295 125.332 119.070 -0.055 0.000 3.004 91 H HA 0.084 4.639 4.556 -0.001 0.000 0.316 91 H C -1.411 173.896 175.328 -0.036 0.000 1.014 91 H CA -0.835 55.011 56.048 -0.336 0.000 1.454 91 H CB 1.082 30.527 29.762 -0.529 0.000 1.472 91 H HN 0.391 nan 8.280 nan 0.000 0.571 92 P HA -0.242 nan 4.420 nan 0.000 0.218 92 P C 0.292 177.696 177.300 0.173 0.000 1.146 92 P CA 1.451 64.527 63.100 -0.040 0.000 0.820 92 P CB 0.130 31.733 31.700 -0.161 0.000 0.778 93 Y N -2.753 117.564 120.300 0.029 0.000 2.466 93 Y HA 0.131 4.680 4.550 -0.001 0.000 0.272 93 Y C 1.263 177.131 175.900 -0.054 0.000 1.169 93 Y CA -1.656 56.309 58.100 -0.226 0.000 1.285 93 Y CB -1.061 36.832 38.460 -0.946 0.000 1.078 93 Y HN 0.095 nan 8.280 nan 0.000 0.523 94 W N 3.097 124.484 121.300 0.145 0.000 2.251 94 W HA 0.160 4.819 4.660 -0.002 0.000 0.327 94 W C -0.551 176.014 176.519 0.076 0.000 1.361 94 W CA -0.010 57.416 57.345 0.134 0.000 1.234 94 W CB 0.644 30.168 29.460 0.108 0.000 1.212 94 W HN 0.078 nan 8.180 nan 0.000 0.557 95 N N 3.661 121.936 118.700 -0.708 0.000 2.461 95 N HA 0.139 4.878 4.740 -0.001 0.000 0.284 95 N C 0.518 175.219 175.510 -1.349 0.000 1.049 95 N CA -0.323 52.259 53.050 -0.781 0.000 0.889 95 N CB 1.590 39.852 38.487 -0.374 0.000 1.365 95 N HN 0.383 nan 8.380 nan 0.000 0.499 96 T N 1.064 114.965 114.554 -1.087 0.000 2.751 96 T HA -0.157 4.193 4.350 -0.001 0.000 0.268 96 T C 0.373 174.811 174.700 -0.437 0.000 1.045 96 T CA 1.591 63.329 62.100 -0.604 0.000 1.142 96 T CB -0.075 68.678 68.868 -0.191 0.000 0.851 96 T HN 0.564 nan 8.240 nan 0.000 0.474 97 D N 0.203 120.371 120.400 -0.386 0.000 2.349 97 D HA 0.168 4.807 4.640 -0.001 0.000 0.215 97 D C 0.705 176.837 176.300 -0.280 0.000 1.016 97 D CA 0.368 54.212 54.000 -0.261 0.000 0.870 97 D CB 0.221 40.909 40.800 -0.187 0.000 0.917 97 D HN 0.396 nan 8.370 nan 0.000 0.524 98 D N -1.953 118.212 120.400 -0.392 0.000 2.958 98 D HA 0.558 5.197 4.640 -0.001 0.000 0.306 98 D C 0.259 176.352 176.300 -0.346 0.000 1.226 98 D CA 0.416 54.227 54.000 -0.315 0.000 1.032 98 D CB 1.075 41.736 40.800 -0.232 0.000 1.400 98 D HN -0.143 nan 8.370 nan 0.000 0.587 99 A N -1.432 121.342 122.820 -0.077 0.000 3.608 99 A HA 0.272 4.591 4.320 -0.001 0.000 0.223 99 A C 1.590 179.131 177.584 -0.071 0.000 0.836 99 A CA 1.354 53.376 52.037 -0.025 0.000 1.868 99 A CB -2.352 16.660 19.000 0.020 0.000 0.811 99 A HN 2.026 nan 8.150 nan 0.000 0.690 100 G N -2.502 106.287 108.800 -0.019 0.000 2.512 100 G HA2 0.242 4.201 3.960 -0.001 0.000 0.210 100 G HA3 0.242 4.201 3.960 -0.001 0.000 0.210 100 G C 0.354 175.278 174.900 0.039 0.000 1.295 100 G CA 0.602 45.641 45.100 -0.102 0.000 0.934 100 G HN 1.977 nan 8.290 nan 0.000 0.554 101 Y N -1.278 119.050 120.300 0.045 0.000 3.929 101 Y HA -0.139 4.410 4.550 -0.001 0.000 0.225 101 Y C 0.789 176.598 175.900 -0.151 0.000 1.200 101 Y CA 0.911 58.897 58.100 -0.190 0.000 1.791 101 Y CB -1.735 36.669 38.460 -0.092 0.000 1.561 101 Y HN 0.703 nan 8.280 nan 0.000 0.657 102 D N 1.739 122.046 120.400 -0.154 0.000 2.619 102 D HA 0.418 5.057 4.640 -0.001 0.000 0.224 102 D C -0.123 175.900 176.300 -0.462 0.000 1.133 102 D CA 0.370 54.087 54.000 -0.472 0.000 1.017 102 D CB -0.277 40.345 40.800 -0.297 0.000 1.077 102 D HN 0.479 nan 8.370 nan 0.000 0.503 103 I N 0.885 121.174 120.570 -0.468 0.000 2.644 103 I HA 0.592 4.761 4.170 -0.001 0.000 0.291 103 I C -1.775 174.257 176.117 -0.142 0.000 1.180 103 I CA -0.576 60.529 61.300 -0.325 0.000 1.040 103 I CB 1.674 39.380 38.000 -0.489 0.000 1.255 103 I HN 0.195 nan 8.210 nan 0.000 0.422 104 A N 7.639 130.477 122.820 0.031 0.000 2.539 104 A HA 0.845 5.164 4.320 -0.001 0.000 0.296 104 A C -1.999 175.740 177.584 0.258 0.000 1.073 104 A CA -0.562 51.584 52.037 0.182 0.000 0.700 104 A CB 1.971 21.013 19.000 0.071 0.000 1.296 104 A HN 0.633 nan 8.150 nan 0.000 0.405 105 L N 2.028 123.442 121.223 0.317 0.000 2.349 105 L HA 0.470 4.809 4.340 -0.001 0.000 0.278 105 L C -1.099 175.990 176.870 0.365 0.000 0.996 105 L CA -0.424 54.616 54.840 0.334 0.000 0.825 105 L CB 1.634 43.831 42.059 0.229 0.000 1.243 105 L HN 0.596 nan 8.230 nan 0.000 0.412 106 L N 4.071 125.461 121.223 0.278 0.000 2.265 106 L HA 0.514 4.854 4.340 -0.001 0.000 0.289 106 L C 0.188 176.921 176.870 -0.228 0.000 1.033 106 L CA -0.478 54.406 54.840 0.074 0.000 0.814 106 L CB 1.335 43.412 42.059 0.030 0.000 1.203 106 L HN 0.596 nan 8.230 nan 0.000 0.423 107 R N 3.903 124.064 120.500 -0.563 0.000 2.298 107 R HA 0.466 4.805 4.340 -0.001 0.000 0.310 107 R C -0.742 175.248 176.300 -0.516 0.000 1.068 107 R CA -0.502 54.957 56.100 -1.067 0.000 0.957 107 R CB 0.659 30.275 30.300 -1.140 0.000 1.003 107 R HN 0.587 nan 8.270 nan 0.000 0.454 108 L N 3.808 124.758 121.223 -0.455 0.000 2.375 108 L HA 0.283 4.622 4.340 -0.001 0.000 0.271 108 L C 1.499 178.247 176.870 -0.203 0.000 1.107 108 L CA -0.425 54.270 54.840 -0.243 0.000 0.806 108 L CB 1.332 43.286 42.059 -0.174 0.000 1.146 108 L HN 0.784 nan 8.230 nan 0.000 0.447 109 A N 2.128 124.873 122.820 -0.126 0.000 2.019 109 A HA -0.059 4.260 4.320 -0.001 0.000 0.219 109 A C 0.779 178.317 177.584 -0.077 0.000 1.164 109 A CA 1.078 53.061 52.037 -0.089 0.000 0.644 109 A CB -0.220 18.747 19.000 -0.054 0.000 0.805 109 A HN 0.797 nan 8.150 nan 0.000 0.449 110 Q N -1.392 118.362 119.800 -0.077 0.000 2.416 110 Q HA 0.505 4.844 4.340 -0.001 0.000 0.281 110 Q C -1.194 174.767 176.000 -0.064 0.000 1.067 110 Q CA -0.683 55.084 55.803 -0.060 0.000 0.809 110 Q CB 0.899 29.615 28.738 -0.036 0.000 1.418 110 Q HN -0.004 nan 8.270 nan 0.000 0.411 111 S N 1.142 116.814 115.700 -0.046 0.000 2.525 111 S HA 0.199 4.668 4.470 -0.001 0.000 0.285 111 S C 0.619 175.208 174.600 -0.017 0.000 1.283 111 S CA -0.461 57.722 58.200 -0.027 0.000 1.072 111 S CB 0.189 63.383 63.200 -0.009 0.000 0.867 111 S HN 0.450 nan 8.310 nan 0.000 0.492 112 V N 2.997 122.905 119.914 -0.011 0.000 2.881 112 V HA 0.484 4.603 4.120 -0.001 0.000 0.303 112 V C 0.381 176.480 176.094 0.009 0.000 1.070 112 V CA -0.579 61.718 62.300 -0.004 0.000 1.074 112 V CB 0.760 32.580 31.823 -0.004 0.000 1.012 112 V HN 0.694 nan 8.190 nan 0.000 0.482 113 T N 5.826 120.387 114.554 0.011 0.000 2.771 113 T HA 0.521 4.870 4.350 -0.001 0.000 0.291 113 T C -0.016 174.701 174.700 0.030 0.000 0.954 113 T CA -0.263 61.849 62.100 0.019 0.000 1.045 113 T CB 0.580 69.460 68.868 0.019 0.000 0.917 113 T HN 0.604 nan 8.240 nan 0.000 0.484 114 L N 4.852 126.093 121.223 0.030 0.000 2.331 114 L HA 0.458 4.797 4.340 -0.001 0.000 0.278 114 L C 0.564 177.451 176.870 0.029 0.000 1.106 114 L CA -0.452 54.408 54.840 0.033 0.000 0.824 114 L CB 0.250 42.326 42.059 0.028 0.000 1.142 114 L HN 0.839 nan 8.230 nan 0.000 0.443 115 N N -0.768 117.950 118.700 0.030 0.000 3.588 115 N HA 0.146 4.885 4.740 -0.001 0.000 0.340 115 N C 0.219 175.690 175.510 -0.066 0.000 1.609 115 N CA -0.238 52.818 53.050 0.009 0.000 0.811 115 N CB 0.384 38.916 38.487 0.074 0.000 2.184 115 N HN 0.280 nan 8.380 nan 0.000 0.577 116 S N -2.150 113.420 115.700 -0.216 0.000 2.522 116 S HA 0.013 4.482 4.470 -0.001 0.000 0.227 116 S C 0.425 174.748 174.600 -0.463 0.000 0.986 116 S CA 0.473 58.428 58.200 -0.408 0.000 0.929 116 S CB -0.753 62.103 63.200 -0.574 0.000 0.769 116 S HN 0.544 nan 8.310 nan 0.000 0.529 117 Y N 0.906 121.200 120.300 -0.010 0.000 2.458 117 Y HA 0.479 5.028 4.550 -0.001 0.000 0.254 117 Y C 0.276 176.191 175.900 0.025 0.000 1.120 117 Y CA -0.528 57.574 58.100 0.004 0.000 1.282 117 Y CB 0.676 39.139 38.460 0.006 0.000 1.109 117 Y HN 0.110 nan 8.280 nan 0.000 0.526 118 V N 1.758 121.749 119.914 0.129 0.000 2.439 118 V HA 0.384 4.503 4.120 -0.001 0.000 0.277 118 V C -0.708 175.424 176.094 0.063 0.000 1.008 118 V CA -0.752 61.609 62.300 0.102 0.000 0.846 118 V CB 1.045 32.925 31.823 0.094 0.000 1.031 118 V HN -0.037 nan 8.190 nan 0.000 0.441 119 Q N 2.728 122.569 119.800 0.069 0.000 2.528 119 Q HA 0.673 5.012 4.340 -0.001 0.000 0.289 119 Q C -0.746 175.304 176.000 0.084 0.000 1.091 119 Q CA -0.795 55.044 55.803 0.060 0.000 0.797 119 Q CB 3.209 31.973 28.738 0.044 0.000 1.466 119 Q HN 0.574 nan 8.270 nan 0.000 0.436 120 L N 0.386 121.657 121.223 0.080 0.000 2.395 120 L HA 0.488 4.827 4.340 -0.001 0.000 0.269 120 L C 0.962 177.901 176.870 0.115 0.000 1.133 120 L CA -0.663 54.234 54.840 0.095 0.000 0.812 120 L CB 0.464 42.571 42.059 0.081 0.000 1.125 120 L HN 0.629 nan 8.230 nan 0.000 0.452 121 G N 1.360 110.238 108.800 0.130 0.000 2.432 121 G HA2 0.405 4.365 3.960 -0.001 0.000 0.257 121 G HA3 0.405 4.365 3.960 -0.001 0.000 0.257 121 G C -0.378 174.596 174.900 0.123 0.000 1.238 121 G CA -0.384 44.808 45.100 0.153 0.000 0.838 121 G HN 0.315 nan 8.290 nan 0.000 0.547 122 V N 3.340 123.337 119.914 0.138 0.000 2.432 122 V HA 0.258 4.377 4.120 -0.001 0.000 0.275 122 V C 0.515 176.657 176.094 0.080 0.000 1.043 122 V CA -0.355 62.008 62.300 0.104 0.000 0.925 122 V CB 0.995 32.888 31.823 0.118 0.000 0.985 122 V HN 0.489 nan 8.190 nan 0.000 0.466 123 L N 7.059 128.303 121.223 0.036 0.000 2.325 123 L HA 0.478 4.818 4.340 -0.001 0.000 0.279 123 L C -1.928 174.910 176.870 -0.053 0.000 1.054 123 L CA -1.830 53.002 54.840 -0.013 0.000 0.804 123 L CB 1.491 43.549 42.059 -0.001 0.000 1.200 123 L HN 0.473 nan 8.230 nan 0.000 0.436 124 P HA -0.007 nan 4.420 nan 0.000 0.269 124 P C -0.522 176.726 177.300 -0.087 0.000 1.211 124 P CA -0.395 62.586 63.100 -0.200 0.000 0.781 124 P CB 0.429 31.833 31.700 -0.493 0.000 0.877 125 R N 1.320 121.795 120.500 -0.042 0.000 2.640 125 R HA 0.252 4.591 4.340 -0.001 0.000 0.270 125 R C -0.004 176.278 176.300 -0.029 0.000 1.024 125 R CA -0.229 55.858 56.100 -0.021 0.000 1.085 125 R CB -0.081 30.219 30.300 -0.000 0.000 0.963 125 R HN 0.612 nan 8.270 nan 0.000 0.426 126 A N 2.977 125.785 122.820 -0.020 0.000 2.561 126 A HA 0.287 4.606 4.320 -0.001 0.000 0.251 126 A C 1.307 178.877 177.584 -0.023 0.000 1.062 126 A CA 0.863 52.887 52.037 -0.021 0.000 0.761 126 A CB -0.467 18.524 19.000 -0.015 0.000 0.986 126 A HN 1.119 nan 8.150 nan 0.000 0.510 127 G N 2.101 110.882 108.800 -0.031 0.000 2.213 127 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.236 127 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.236 127 G C 0.520 175.413 174.900 -0.011 0.000 0.991 127 G CA 0.276 45.358 45.100 -0.030 0.000 0.629 127 G HN 1.244 nan 8.290 nan 0.000 0.517 128 T N 2.938 117.494 114.554 0.003 0.000 2.822 128 T HA 0.404 4.753 4.350 -0.001 0.000 0.288 128 T C 0.449 175.192 174.700 0.073 0.000 0.991 128 T CA 0.576 62.703 62.100 0.046 0.000 1.176 128 T CB 0.598 69.510 68.868 0.075 0.000 0.951 128 T HN 0.281 nan 8.240 nan 0.000 0.526 129 I N 4.342 124.947 120.570 0.058 0.000 2.474 129 I HA 0.410 4.579 4.170 -0.001 0.000 0.294 129 I C 0.294 176.433 176.117 0.037 0.000 1.005 129 I CA -0.925 60.404 61.300 0.049 0.000 1.113 129 I CB 1.474 39.484 38.000 0.017 0.000 1.289 129 I HN 0.486 nan 8.210 nan 0.000 0.436 130 L N 3.864 125.095 121.223 0.013 0.000 2.399 130 L HA 0.631 4.970 4.340 -0.001 0.000 0.265 130 L C 0.810 177.661 176.870 -0.032 0.000 1.089 130 L CA -0.646 54.168 54.840 -0.042 0.000 0.802 130 L CB 1.213 43.197 42.059 -0.126 0.000 1.180 130 L HN 0.709 nan 8.230 nan 0.000 0.454 131 A N 1.511 124.308 122.820 -0.038 0.000 2.366 131 A HA 0.149 4.468 4.320 -0.001 0.000 0.249 131 A C -0.005 177.557 177.584 -0.037 0.000 1.084 131 A CA -0.309 51.711 52.037 -0.028 0.000 0.794 131 A CB -0.009 18.977 19.000 -0.024 0.000 1.034 131 A HN 0.785 nan 8.150 nan 0.000 0.491 132 N N 0.574 119.256 118.700 -0.029 0.000 2.412 132 N HA -0.027 4.712 4.740 -0.001 0.000 0.254 132 N C 0.383 175.869 175.510 -0.040 0.000 1.232 132 N CA 1.380 54.407 53.050 -0.037 0.000 0.880 132 N CB -0.081 38.384 38.487 -0.036 0.000 1.076 132 N HN 0.747 nan 8.380 nan 0.000 0.458 133 N N 0.523 119.191 118.700 -0.053 0.000 2.780 133 N HA -0.208 4.531 4.740 -0.001 0.000 0.248 133 N C -1.415 174.062 175.510 -0.056 0.000 1.102 133 N CA 0.840 53.857 53.050 -0.055 0.000 0.697 133 N CB -1.263 37.208 38.487 -0.026 0.000 1.028 133 N HN 0.440 nan 8.380 nan 0.000 0.554 134 S N 1.230 116.883 115.700 -0.079 0.000 2.548 134 S HA 0.282 4.751 4.470 -0.001 0.000 0.277 134 S C -2.204 172.338 174.600 -0.097 0.000 1.315 134 S CA -0.724 57.427 58.200 -0.081 0.000 1.050 134 S CB 1.091 64.223 63.200 -0.113 0.000 0.918 134 S HN 0.192 nan 8.310 nan 0.000 0.497 135 P HA 0.235 nan 4.420 nan 0.000 0.269 135 P C -0.928 176.429 177.300 0.096 0.000 1.263 135 P CA -0.104 63.056 63.100 0.100 0.000 0.813 135 P CB -0.321 31.517 31.700 0.230 0.000 0.868 136 c N 4.300 122.846 118.600 -0.091 0.000 2.802 136 c HA 0.567 5.137 4.570 -0.001 0.000 0.307 136 c C -0.542 173.432 174.090 -0.194 0.000 1.222 136 c CA -0.436 55.875 56.329 -0.030 0.000 1.580 136 c CB 1.395 43.801 42.510 -0.173 0.000 2.119 136 c HN 0.472 nan 8.230 nan 0.000 0.479 137 Y N 0.962 121.307 120.300 0.075 0.000 2.429 137 Y HA 0.656 5.205 4.550 -0.001 0.000 0.342 137 Y C 0.087 175.903 175.900 -0.141 0.000 1.004 137 Y CA -0.597 57.487 58.100 -0.027 0.000 1.075 137 Y CB 1.288 39.656 38.460 -0.152 0.000 1.214 137 Y HN 0.607 nan 8.280 nan 0.000 0.455 138 I N 3.632 124.195 120.570 -0.012 0.000 2.359 138 I HA 0.436 4.605 4.170 -0.001 0.000 0.294 138 I C -0.305 175.760 176.117 -0.086 0.000 0.987 138 I CA -0.176 61.113 61.300 -0.018 0.000 1.225 138 I CB 0.809 38.868 38.000 0.098 0.000 1.366 138 I HN 0.779 nan 8.210 nan 0.000 0.466 139 T N 2.946 117.408 114.554 -0.153 0.000 2.940 139 T HA 0.958 5.307 4.350 -0.001 0.000 0.288 139 T C -0.154 174.459 174.700 -0.146 0.000 1.033 139 T CA -0.520 61.441 62.100 -0.231 0.000 1.033 139 T CB 1.887 70.493 68.868 -0.438 0.000 1.079 139 T HN 1.036 nan 8.240 nan 0.000 0.496 140 G N -0.324 108.339 108.800 -0.229 0.000 2.339 140 G HA2 0.274 4.234 3.960 -0.001 0.000 0.302 140 G HA3 0.274 4.234 3.960 -0.001 0.000 0.302 140 G C -0.878 173.939 174.900 -0.138 0.000 1.425 140 G CA -0.944 44.077 45.100 -0.131 0.000 0.899 140 G HN 0.707 nan 8.290 nan 0.000 0.619 141 W N 1.206 122.460 121.300 -0.076 0.000 3.325 141 W HA 0.358 5.018 4.660 -0.001 0.000 0.370 141 W C 1.236 177.691 176.519 -0.106 0.000 1.169 141 W CA -0.054 57.176 57.345 -0.191 0.000 1.874 141 W CB 0.581 29.740 29.460 -0.503 0.000 1.076 141 W HN 0.820 nan 8.180 nan 0.000 0.684 142 G N 1.057 109.981 108.800 0.206 0.000 2.631 142 G HA2 0.291 4.250 3.960 -0.001 0.000 0.271 142 G HA3 0.291 4.250 3.960 -0.001 0.000 0.271 142 G C 0.061 175.035 174.900 0.123 0.000 1.302 142 G CA -0.703 44.506 45.100 0.183 0.000 1.002 142 G HN -0.038 nan 8.290 nan 0.000 0.519 143 L N -0.451 120.838 121.223 0.110 0.000 2.506 143 L HA 0.134 4.473 4.340 -0.001 0.000 0.281 143 L C 1.857 178.768 176.870 0.068 0.000 1.228 143 L CA 0.405 55.296 54.840 0.084 0.000 0.850 143 L CB 0.620 42.725 42.059 0.077 0.000 1.110 143 L HN 0.753 nan 8.230 nan 0.000 0.496 144 T N -1.492 113.097 114.554 0.058 0.000 3.054 144 T HA 0.282 4.631 4.350 -0.001 0.000 0.255 144 T C 0.748 175.474 174.700 0.043 0.000 1.035 144 T CA -0.223 61.906 62.100 0.048 0.000 0.941 144 T CB 0.350 69.244 68.868 0.044 0.000 1.026 144 T HN 0.576 nan 8.240 nan 0.000 0.533 148 N N 0.517 119.243 118.700 0.044 0.000 2.725 148 N HA -0.157 4.582 4.740 -0.001 0.000 0.249 148 N C 0.499 176.034 175.510 0.041 0.000 1.103 148 N CA 1.485 54.560 53.050 0.042 0.000 0.707 148 N CB -0.843 37.665 38.487 0.035 0.000 1.043 148 N HN 0.918 nan 8.380 nan 0.000 0.553 149 G N -0.377 108.450 108.800 0.045 0.000 2.945 149 G HA2 0.569 4.528 3.960 -0.001 0.000 0.156 149 G HA3 0.569 4.528 3.960 -0.001 0.000 0.156 149 G C -0.052 174.877 174.900 0.048 0.000 1.375 149 G CA -0.106 45.020 45.100 0.043 0.000 1.039 149 G HN 0.310 nan 8.290 nan 0.000 0.586 150 Q N -1.070 118.760 119.800 0.050 0.000 2.458 150 Q HA 0.647 4.986 4.340 -0.001 0.000 0.282 150 Q C -0.784 175.255 176.000 0.064 0.000 1.106 150 Q CA -0.956 54.880 55.803 0.055 0.000 0.814 150 Q CB 2.044 30.810 28.738 0.046 0.000 1.425 150 Q HN 0.344 nan 8.270 nan 0.000 0.437 151 L N 1.231 122.499 121.223 0.074 0.000 2.483 151 L HA 0.304 4.644 4.340 -0.001 0.000 0.275 151 L C 0.386 177.301 176.870 0.076 0.000 1.220 151 L CA -0.304 54.588 54.840 0.086 0.000 0.833 151 L CB 0.355 42.463 42.059 0.082 0.000 1.102 151 L HN 0.857 nan 8.230 nan 0.000 0.490 152 A N 2.196 125.071 122.820 0.092 0.000 2.351 152 A HA 0.202 4.521 4.320 -0.001 0.000 0.257 152 A C 0.727 178.384 177.584 0.122 0.000 1.087 152 A CA -0.235 51.855 52.037 0.088 0.000 0.798 152 A CB 0.592 19.630 19.000 0.062 0.000 1.033 152 A HN 0.897 nan 8.150 nan 0.000 0.488 153 Q N 0.034 119.888 119.800 0.090 0.000 2.163 153 Q HA 0.014 4.354 4.340 -0.001 0.000 0.198 153 Q C 0.674 176.771 176.000 0.162 0.000 0.954 153 Q CA 1.303 57.165 55.803 0.098 0.000 0.851 153 Q CB -0.134 28.637 28.738 0.055 0.000 0.928 153 Q HN 0.911 nan 8.270 nan 0.000 0.459 154 T N -1.340 113.254 114.554 0.066 0.000 2.902 154 T HA 0.435 4.784 4.350 -0.001 0.000 0.283 154 T C -0.205 174.323 174.700 -0.287 0.000 1.009 154 T CA -0.953 61.080 62.100 -0.112 0.000 1.051 154 T CB 1.408 70.191 68.868 -0.141 0.000 0.999 154 T HN 0.013 nan 8.240 nan 0.000 0.474 155 L N 2.843 123.691 121.223 -0.624 0.000 2.584 155 L HA 0.212 4.551 4.340 -0.001 0.000 0.272 155 L C 0.087 176.730 176.870 -0.379 0.000 1.195 155 L CA 0.799 55.130 54.840 -0.849 0.000 0.920 155 L CB -0.122 41.501 42.059 -0.727 0.000 1.173 155 L HN 0.639 nan 8.230 nan 0.000 0.489 156 Q N 4.511 124.103 119.800 -0.346 0.000 2.257 156 Q HA 0.439 4.778 4.340 -0.001 0.000 0.262 156 Q C -0.974 174.961 176.000 -0.108 0.000 0.997 156 Q CA -0.516 55.206 55.803 -0.136 0.000 0.873 156 Q CB 2.026 30.715 28.738 -0.083 0.000 1.312 156 Q HN 0.760 nan 8.270 nan 0.000 0.450 157 Q N -0.660 119.144 119.800 0.006 0.000 2.397 157 Q HA 0.871 5.210 4.340 -0.001 0.000 0.275 157 Q C -1.683 174.415 176.000 0.163 0.000 1.090 157 Q CA -1.085 54.752 55.803 0.057 0.000 0.809 157 Q CB 2.200 31.026 28.738 0.148 0.000 1.362 157 Q HN 0.517 nan 8.270 nan 0.000 0.431 158 A N 2.050 124.981 122.820 0.185 0.000 2.393 158 A HA 0.465 4.785 4.320 -0.001 0.000 0.306 158 A C -1.928 175.729 177.584 0.121 0.000 1.050 158 A CA -0.643 51.498 52.037 0.173 0.000 0.724 158 A CB 1.139 20.192 19.000 0.087 0.000 1.248 158 A HN 0.715 nan 8.150 nan 0.000 0.424 159 Y N 2.172 122.390 120.300 -0.136 0.000 2.496 159 Y HA 0.447 4.996 4.550 -0.001 0.000 0.334 159 Y C -0.635 175.113 175.900 -0.254 0.000 1.080 159 Y CA -0.198 57.596 58.100 -0.509 0.000 1.355 159 Y CB 0.686 38.935 38.460 -0.352 0.000 1.193 159 Y HN 0.493 nan 8.280 nan 0.000 0.523 160 L N 10.373 131.213 121.223 -0.638 0.000 2.481 160 L HA 0.469 4.808 4.340 -0.001 0.000 0.255 160 L C -2.492 174.073 176.870 -0.509 0.000 1.192 160 L CA -2.070 52.517 54.840 -0.420 0.000 0.924 160 L CB 0.917 42.871 42.059 -0.176 0.000 1.179 160 L HN 0.470 nan 8.230 nan 0.000 0.491 161 P HA 0.145 nan 4.420 nan 0.000 0.267 161 P C -0.150 177.021 177.300 -0.215 0.000 1.200 161 P CA -0.073 62.778 63.100 -0.416 0.000 0.772 161 P CB 0.236 31.741 31.700 -0.325 0.000 0.855 162 T N -1.074 113.378 114.554 -0.169 0.000 2.828 162 T HA 0.401 4.750 4.350 -0.001 0.000 0.290 162 T C -0.049 174.613 174.700 -0.062 0.000 1.019 162 T CA -0.561 61.475 62.100 -0.107 0.000 1.031 162 T CB 0.278 69.083 68.868 -0.105 0.000 1.001 162 T HN 0.155 nan 8.240 nan 0.000 0.531 163 V N 2.809 122.708 119.914 -0.026 0.000 2.443 163 V HA 0.335 4.454 4.120 -0.001 0.000 0.293 163 V C -0.225 175.851 176.094 -0.029 0.000 1.021 163 V CA -1.221 61.060 62.300 -0.031 0.000 0.848 163 V CB 1.081 32.904 31.823 -0.000 0.000 0.998 163 V HN 1.146 nan 8.190 nan 0.000 0.424 164 D N 2.618 122.991 120.400 -0.045 0.000 2.368 164 D HA -0.048 4.592 4.640 -0.001 0.000 0.240 164 D C 1.061 177.356 176.300 -0.009 0.000 1.169 164 D CA -0.177 53.819 54.000 -0.006 0.000 0.906 164 D CB 0.702 41.500 40.800 -0.002 0.000 1.187 164 D HN 0.503 nan 8.370 nan 0.000 0.435 165 Y N 1.586 121.863 120.300 -0.037 0.000 2.139 165 Y HA -0.304 4.245 4.550 -0.001 0.000 0.282 165 Y C 2.396 178.276 175.900 -0.033 0.000 1.179 165 Y CA 2.818 60.904 58.100 -0.024 0.000 1.161 165 Y CB -0.602 37.849 38.460 -0.014 0.000 0.970 165 Y HN 0.522 nan 8.280 nan 0.000 0.511 166 A N 0.194 122.914 122.820 -0.166 0.000 1.902 166 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 166 A C 2.320 179.757 177.584 -0.245 0.000 1.181 166 A CA 1.967 53.882 52.037 -0.205 0.000 0.623 166 A CB -1.015 17.939 19.000 -0.077 0.000 0.818 166 A HN 0.583 nan 8.150 nan 0.000 0.443 167 I N -1.304 119.115 120.570 -0.252 0.000 2.286 167 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 167 I C 2.610 178.438 176.117 -0.482 0.000 1.104 167 I CA 0.947 62.008 61.300 -0.398 0.000 1.397 167 I CB -0.476 37.248 38.000 -0.459 0.000 1.072 167 I HN 0.479 nan 8.210 nan 0.000 0.417 168 c N 1.130 119.535 118.600 -0.326 0.000 2.422 168 c HA -0.077 4.493 4.570 -0.001 0.000 0.279 168 c C 2.366 176.447 174.090 -0.015 0.000 1.305 168 c CA 1.199 57.455 56.329 -0.122 0.000 1.757 168 c CB -1.091 41.434 42.510 0.025 0.000 1.962 168 c HN 0.570 nan 8.230 nan 0.000 0.499 169 S N 0.121 115.676 115.700 -0.242 0.000 3.812 169 S HA 0.218 4.687 4.470 -0.001 0.000 0.195 169 S C 0.750 175.289 174.600 -0.101 0.000 1.460 169 S CA 0.539 58.617 58.200 -0.203 0.000 1.052 169 S CB -0.113 62.733 63.200 -0.591 0.000 1.385 169 S HN 0.568 nan 8.310 nan 0.000 0.490 170 S N 0.340 116.101 115.700 0.101 0.000 2.479 170 S HA -0.264 4.206 4.470 -0.001 0.000 0.354 170 S C 0.484 175.031 174.600 -0.088 0.000 1.282 170 S CA 2.232 60.445 58.200 0.022 0.000 1.102 170 S CB -1.028 62.209 63.200 0.062 0.000 0.963 170 S HN 0.860 nan 8.310 nan 0.000 0.717 171 Y N -1.976 118.270 120.300 -0.090 0.000 2.955 171 Y HA 0.381 4.930 4.550 -0.001 0.000 0.238 171 Y C 1.647 177.449 175.900 -0.163 0.000 0.940 171 Y CA -0.542 57.480 58.100 -0.131 0.000 1.389 171 Y CB -0.578 37.864 38.460 -0.031 0.000 1.100 171 Y HN 0.129 nan 8.280 nan 0.000 0.558 172 W N 0.225 121.638 121.300 0.187 0.000 3.114 172 W HA 0.359 5.018 4.660 -0.002 0.000 0.279 172 W C 1.195 177.762 176.519 0.081 0.000 1.277 172 W CA 0.833 58.251 57.345 0.121 0.000 1.630 172 W CB 0.028 29.569 29.460 0.136 0.000 1.087 172 W HN 0.693 nan 8.180 nan 0.000 0.637 173 G N 0.761 109.714 108.800 0.255 0.000 2.550 173 G HA2 -0.431 3.528 3.960 -0.001 0.000 0.277 173 G HA3 -0.431 3.528 3.960 -0.001 0.000 0.277 173 G C 0.947 175.933 174.900 0.144 0.000 1.190 173 G CA 0.450 45.641 45.100 0.152 0.000 0.971 173 G HN 0.088 nan 8.290 nan 0.000 0.559 174 S N -0.382 115.393 115.700 0.126 0.000 2.561 174 S HA 0.094 4.564 4.470 -0.001 0.000 0.225 174 S C 2.371 177.046 174.600 0.125 0.000 0.977 174 S CA 1.746 60.012 58.200 0.110 0.000 0.926 174 S CB -0.478 62.769 63.200 0.078 0.000 0.769 174 S HN 0.758 nan 8.310 nan 0.000 0.533 175 T N 0.775 115.436 114.554 0.177 0.000 2.833 175 T HA 0.026 4.375 4.350 -0.001 0.000 0.269 175 T C 0.609 175.376 174.700 0.111 0.000 1.054 175 T CA 0.741 62.924 62.100 0.138 0.000 1.135 175 T CB -0.026 68.992 68.868 0.250 0.000 0.869 175 T HN 0.192 nan 8.240 nan 0.000 0.466 176 V N 2.386 122.387 119.914 0.144 0.000 2.481 176 V HA 0.378 4.497 4.120 -0.001 0.000 0.286 176 V C -0.505 175.726 176.094 0.229 0.000 1.042 176 V CA -0.611 61.760 62.300 0.118 0.000 0.928 176 V CB 1.203 33.055 31.823 0.050 0.000 0.986 176 V HN 0.127 nan 8.190 nan 0.000 0.462 177 K N 3.988 124.504 120.400 0.193 0.000 2.295 177 K HA 0.346 4.666 4.320 -0.001 0.000 0.239 177 K C 0.660 177.270 176.600 0.017 0.000 0.991 177 K CA -0.766 55.609 56.287 0.147 0.000 0.845 177 K CB 0.921 33.420 32.500 -0.001 0.000 1.197 177 K HN 0.609 nan 8.250 nan 0.000 0.441 178 N N 0.766 119.257 118.700 -0.349 0.000 2.515 178 N HA -0.107 4.632 4.740 -0.001 0.000 0.185 178 N C 0.349 175.711 175.510 -0.246 0.000 1.109 178 N CA 0.478 53.180 53.050 -0.580 0.000 0.903 178 N CB 0.368 38.346 38.487 -0.849 0.000 0.969 178 N HN 0.526 nan 8.380 nan 0.000 0.450 179 S N -0.522 115.080 115.700 -0.163 0.000 2.720 179 S HA 0.179 4.649 4.470 -0.001 0.000 0.222 179 S C 0.630 175.225 174.600 -0.007 0.000 0.958 179 S CA -0.173 57.968 58.200 -0.099 0.000 0.943 179 S CB -0.122 62.997 63.200 -0.136 0.000 0.779 179 S HN 0.177 nan 8.310 nan 0.000 0.526 180 M N 0.852 120.451 119.600 -0.002 0.000 2.591 180 M HA 0.518 4.997 4.480 -0.001 0.000 0.306 180 M C -1.256 175.081 176.300 0.061 0.000 1.190 180 M CA -0.746 54.571 55.300 0.028 0.000 0.889 180 M CB 2.575 35.167 32.600 -0.013 0.000 1.728 180 M HN -0.143 nan 8.290 nan 0.000 0.458 181 V N 0.901 120.872 119.914 0.095 0.000 2.483 181 V HA 0.450 4.569 4.120 -0.001 0.000 0.295 181 V C -0.693 175.500 176.094 0.165 0.000 1.035 181 V CA -0.639 61.725 62.300 0.106 0.000 0.896 181 V CB 1.627 33.480 31.823 0.051 0.000 0.986 181 V HN 0.950 nan 8.190 nan 0.000 0.447 182 c N 3.544 122.220 118.600 0.128 0.000 2.435 182 c HA 0.970 5.539 4.570 -0.001 0.000 0.333 182 c C 0.399 174.584 174.090 0.158 0.000 1.202 182 c CA -0.583 55.848 56.329 0.171 0.000 1.830 182 c CB 0.858 43.458 42.510 0.149 0.000 2.326 182 c HN 1.048 nan 8.230 nan 0.000 0.507 183 A N 1.785 124.752 122.820 0.244 0.000 2.520 183 A HA 0.918 5.237 4.320 -0.001 0.000 0.298 183 A C 0.035 177.699 177.584 0.134 0.000 1.051 183 A CA 0.500 52.604 52.037 0.111 0.000 0.690 183 A CB 0.943 19.926 19.000 -0.027 0.000 1.281 183 A HN 2.476 nan 8.150 nan 0.000 0.402 184 G N 0.818 109.638 108.800 0.034 0.000 2.545 184 G HA2 0.443 4.402 3.960 -0.001 0.000 0.240 184 G HA3 0.443 4.402 3.960 -0.001 0.000 0.240 184 G C 1.376 176.315 174.900 0.066 0.000 1.172 184 G CA 1.361 46.477 45.100 0.026 0.000 0.949 184 G HN 2.872 nan 8.290 nan 0.000 0.574 185 G N -0.334 108.505 108.800 0.065 0.000 2.132 185 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.234 185 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.234 185 G C 0.835 175.738 174.900 0.005 0.000 0.989 185 G CA 1.456 46.583 45.100 0.045 0.000 0.676 185 G HN 2.238 nan 8.290 nan 0.000 0.522 186 D N 0.088 120.494 120.400 0.010 0.000 2.363 186 D HA 0.301 4.940 4.640 -0.001 0.000 0.220 186 D C 1.832 178.125 176.300 -0.010 0.000 0.994 186 D CA 0.963 54.964 54.000 0.003 0.000 0.890 186 D CB -0.664 40.145 40.800 0.015 0.000 0.906 186 D HN 1.664 nan 8.370 nan 0.000 0.530 187 G N 0.621 109.410 108.800 -0.018 0.000 2.132 187 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.234 187 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.234 187 G C 0.060 174.960 174.900 -0.001 0.000 0.989 187 G CA -0.104 44.984 45.100 -0.019 0.000 0.676 187 G HN 0.459 nan 8.290 nan 0.000 0.522 188 R N 0.606 121.126 120.500 0.032 0.000 2.474 188 R HA 0.328 4.667 4.340 -0.001 0.000 0.275 188 R C 0.958 177.283 176.300 0.041 0.000 0.945 188 R CA 1.500 57.624 56.100 0.040 0.000 1.115 188 R CB 0.259 30.585 30.300 0.043 0.000 0.874 188 R HN 1.097 nan 8.270 nan 0.000 0.421 189 S N -0.068 115.661 115.700 0.049 0.000 2.636 189 S HA 0.634 5.103 4.470 -0.001 0.000 0.268 189 S C -0.251 174.384 174.600 0.059 0.000 1.159 189 S CA -0.753 57.481 58.200 0.056 0.000 0.815 189 S CB 1.270 64.501 63.200 0.051 0.000 1.130 189 S HN 0.716 nan 8.310 nan 0.000 0.471 190 G N -0.765 108.066 108.800 0.052 0.000 2.537 190 G HA2 0.580 4.539 3.960 -0.001 0.000 0.273 190 G HA3 0.580 4.539 3.960 -0.001 0.000 0.273 190 G C -0.346 174.578 174.900 0.041 0.000 1.189 190 G CA -0.279 44.843 45.100 0.036 0.000 0.881 190 G HN 1.155 nan 8.290 nan 0.000 0.535 191 c N -0.870 117.763 118.600 0.055 0.000 3.332 191 c HA 0.562 5.131 4.570 -0.001 0.000 0.329 191 c C -0.465 173.677 174.090 0.086 0.000 1.434 191 c CA -0.698 55.672 56.329 0.070 0.000 1.314 191 c CB 1.136 43.688 42.510 0.069 0.000 1.664 191 c HN 0.827 nan 8.230 nan 0.000 0.457 192 Q N 0.639 120.495 119.800 0.093 0.000 2.361 192 Q HA 0.435 4.774 4.340 -0.001 0.000 0.276 192 Q C 1.044 177.118 176.000 0.123 0.000 1.022 192 Q CA 2.242 58.105 55.803 0.101 0.000 0.898 192 Q CB 0.502 29.296 28.738 0.094 0.000 1.246 192 Q HN 1.509 nan 8.270 nan 0.000 0.410 193 G N 2.259 111.139 108.800 0.134 0.000 2.234 193 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.235 193 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.235 193 G C 0.475 175.545 174.900 0.283 0.000 0.997 193 G CA 0.205 45.442 45.100 0.229 0.000 0.623 193 G HN 0.650 nan 8.290 nan 0.000 0.514 194 D N 1.030 121.541 120.400 0.185 0.000 2.354 194 D HA 0.213 4.853 4.640 -0.001 0.000 0.209 194 D C 1.253 177.621 176.300 0.113 0.000 1.015 194 D CA 0.644 54.744 54.000 0.167 0.000 0.867 194 D CB 0.164 41.026 40.800 0.103 0.000 0.933 194 D HN 0.350 nan 8.370 nan 0.000 0.520 195 S N -0.166 115.580 115.700 0.077 0.000 2.593 195 S HA 0.260 4.729 4.470 -0.001 0.000 0.300 195 S C 1.573 176.197 174.600 0.039 0.000 1.267 195 S CA 0.891 59.118 58.200 0.045 0.000 1.065 195 S CB 0.784 64.007 63.200 0.039 0.000 0.807 195 S HN 0.500 nan 8.310 nan 0.000 0.499 196 G N 2.544 111.359 108.800 0.026 0.000 2.317 196 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.227 196 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.227 196 G C 0.493 175.430 174.900 0.061 0.000 1.042 196 G CA -0.028 45.090 45.100 0.029 0.000 0.623 196 G HN 1.149 nan 8.290 nan 0.000 0.509 197 G N 1.595 110.448 108.800 0.087 0.000 2.716 197 G HA2 0.507 4.466 3.960 -0.001 0.000 0.251 197 G HA3 0.507 4.466 3.960 -0.001 0.000 0.251 197 G C -1.689 173.238 174.900 0.046 0.000 1.224 197 G CA 0.128 45.279 45.100 0.085 0.000 0.891 197 G HN 0.477 nan 8.290 nan 0.000 0.561 198 P HA 0.236 nan 4.420 nan 0.000 0.281 198 P C -0.969 176.160 177.300 -0.285 0.000 1.249 198 P CA -0.489 62.460 63.100 -0.250 0.000 0.810 198 P CB 1.819 33.185 31.700 -0.557 0.000 1.008 199 L N 4.190 125.221 121.223 -0.320 0.000 2.324 199 L HA 0.328 4.667 4.340 -0.001 0.000 0.274 199 L C -0.137 176.576 176.870 -0.261 0.000 1.012 199 L CA -0.468 54.133 54.840 -0.398 0.000 0.859 199 L CB -0.172 41.408 42.059 -0.797 0.000 1.224 199 L HN 0.342 nan 8.230 nan 0.000 0.429 200 H N 4.155 123.187 119.070 -0.063 0.000 2.668 200 H HA 0.345 4.900 4.556 -0.001 0.000 0.303 200 H C -0.689 174.827 175.328 0.314 0.000 1.074 200 H CA -0.514 55.628 56.048 0.157 0.000 1.406 200 H CB 0.842 30.681 29.762 0.128 0.000 1.442 200 H HN 0.552 nan 8.280 nan 0.000 0.482 201 c N 4.074 122.921 118.600 0.411 0.000 2.507 201 c HA 0.202 4.771 4.570 -0.001 0.000 0.319 201 c C 0.401 174.526 174.090 0.059 0.000 1.208 201 c CA -0.959 55.480 56.329 0.184 0.000 1.619 201 c CB 1.353 43.743 42.510 -0.200 0.000 2.230 201 c HN 0.661 nan 8.230 nan 0.000 0.492 202 L N 3.751 124.907 121.223 -0.112 0.000 2.342 202 L HA 0.574 4.913 4.340 -0.001 0.000 0.285 202 L C -0.541 176.220 176.870 -0.181 0.000 1.095 202 L CA 0.642 55.266 54.840 -0.359 0.000 0.843 202 L CB 0.198 41.973 42.059 -0.472 0.000 1.201 202 L HN 0.568 nan 8.230 nan 0.000 0.445 203 V N 5.222 125.061 119.914 -0.125 0.000 2.525 203 V HA 0.334 4.453 4.120 -0.001 0.000 0.299 203 V C 0.245 176.318 176.094 -0.036 0.000 1.034 203 V CA -0.941 61.327 62.300 -0.053 0.000 0.863 203 V CB 1.480 33.319 31.823 0.026 0.000 0.999 203 V HN 0.863 nan 8.190 nan 0.000 0.423 204 N N 3.698 122.377 118.700 -0.034 0.000 2.716 204 N HA -0.222 4.517 4.740 -0.001 0.000 0.250 204 N C 1.033 176.523 175.510 -0.034 0.000 1.033 204 N CA 0.693 53.729 53.050 -0.024 0.000 0.727 204 N CB -0.682 37.802 38.487 -0.005 0.000 0.950 204 N HN 1.488 nan 8.380 nan 0.000 0.541 205 G N -0.636 108.125 108.800 -0.064 0.000 2.160 205 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.251 205 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.251 205 G C -0.219 174.635 174.900 -0.078 0.000 1.008 205 G CA 0.695 45.750 45.100 -0.076 0.000 0.724 205 G HN 0.655 nan 8.290 nan 0.000 0.514 206 Q N -0.911 118.839 119.800 -0.083 0.000 2.347 206 Q HA 0.599 4.938 4.340 -0.001 0.000 0.271 206 Q C -0.829 175.149 176.000 -0.036 0.000 1.064 206 Q CA -1.094 54.694 55.803 -0.025 0.000 0.800 206 Q CB 1.289 30.045 28.738 0.031 0.000 1.304 206 Q HN 0.235 nan 8.270 nan 0.000 0.438 207 Y N 1.171 121.547 120.300 0.127 0.000 2.402 207 Y HA 0.428 4.978 4.550 -0.001 0.000 0.333 207 Y C 0.250 176.291 175.900 0.235 0.000 1.076 207 Y CA 0.277 58.506 58.100 0.216 0.000 1.299 207 Y CB 1.235 39.866 38.460 0.284 0.000 1.197 207 Y HN 0.597 nan 8.280 nan 0.000 0.517 208 A N 2.857 125.919 122.820 0.402 0.000 2.386 208 A HA 0.686 5.005 4.320 -0.001 0.000 0.311 208 A C -1.234 176.579 177.584 0.381 0.000 1.068 208 A CA -0.832 51.409 52.037 0.339 0.000 0.743 208 A CB 0.942 20.097 19.000 0.258 0.000 1.258 208 A HN 0.480 nan 8.150 nan 0.000 0.429 209 V N 3.949 123.990 119.914 0.212 0.000 2.370 209 V HA 0.117 4.236 4.120 -0.001 0.000 0.257 209 V C 0.931 177.039 176.094 0.023 0.000 1.064 209 V CA 0.138 62.495 62.300 0.094 0.000 0.975 209 V CB -0.671 31.172 31.823 0.032 0.000 1.067 209 V HN 1.016 nan 8.190 nan 0.000 0.485 210 H N 3.141 122.192 119.070 -0.031 0.000 2.547 210 H HA 0.223 4.778 4.556 -0.001 0.000 0.272 210 H C 1.170 176.468 175.328 -0.051 0.000 0.971 210 H CA 0.733 56.760 56.048 -0.035 0.000 1.245 210 H CB 1.274 31.002 29.762 -0.056 0.000 1.440 210 H HN 0.685 nan 8.280 nan 0.000 0.540 211 G N 0.677 109.467 108.800 -0.016 0.000 2.542 211 G HA2 0.444 4.403 3.960 -0.001 0.000 0.311 211 G HA3 0.444 4.403 3.960 -0.001 0.000 0.311 211 G C -1.159 173.805 174.900 0.107 0.000 1.298 211 G CA -0.335 44.767 45.100 0.004 0.000 0.973 211 G HN -0.026 nan 8.290 nan 0.000 0.487 212 V N 1.785 121.804 119.914 0.175 0.000 2.347 212 V HA 0.309 4.428 4.120 -0.001 0.000 0.280 212 V C 0.513 176.702 176.094 0.158 0.000 1.021 212 V CA -0.661 61.717 62.300 0.130 0.000 0.847 212 V CB 1.192 33.030 31.823 0.025 0.000 0.990 212 V HN 0.811 nan 8.190 nan 0.000 0.444 213 T N 3.612 118.255 114.554 0.147 0.000 2.871 213 T HA 0.078 4.427 4.350 -0.001 0.000 0.296 213 T C 1.008 175.622 174.700 -0.143 0.000 0.998 213 T CA 0.682 62.702 62.100 -0.133 0.000 1.162 213 T CB 1.070 69.875 68.868 -0.105 0.000 0.947 213 T HN 0.807 nan 8.240 nan 0.000 0.536 214 S N 2.174 117.720 115.700 -0.256 0.000 3.066 214 S HA 0.475 4.945 4.470 -0.001 0.000 0.235 214 S C -0.252 174.411 174.600 0.104 0.000 0.995 214 S CA -0.410 57.758 58.200 -0.052 0.000 0.835 214 S CB 0.229 63.421 63.200 -0.015 0.000 0.814 214 S HN 0.682 nan 8.310 nan 0.000 0.594 215 F N 0.566 120.392 119.950 -0.207 0.000 2.668 215 F HA 0.747 5.274 4.527 -0.001 0.000 0.309 215 F C -0.105 175.637 175.800 -0.096 0.000 1.117 215 F CA -0.722 57.200 58.000 -0.130 0.000 0.951 215 F CB 1.177 40.088 39.000 -0.148 0.000 1.323 215 F HN 0.073 nan 8.300 nan 0.000 0.451 216 V N 0.368 120.452 119.914 0.283 0.000 5.356 216 V HA 0.584 4.703 4.120 -0.001 0.000 0.145 216 V C 1.055 177.463 176.094 0.524 0.000 0.911 216 V CA -0.224 62.276 62.300 0.334 0.000 1.415 216 V CB 0.314 32.242 31.823 0.175 0.000 2.421 216 V HN 0.850 nan 8.190 nan 0.000 0.351 217 R N -0.718 119.882 120.500 0.167 0.000 2.279 217 R HA 0.496 4.835 4.340 -0.001 0.000 0.195 217 R C 2.089 178.425 176.300 0.060 0.000 0.905 217 R CA 0.304 56.462 56.100 0.097 0.000 1.044 217 R CB 0.132 30.474 30.300 0.071 0.000 1.056 217 R HN 0.531 nan 8.270 nan 0.000 0.535 218 L N -0.199 121.048 121.223 0.039 0.000 2.313 218 L HA 0.136 4.475 4.340 -0.001 0.000 0.214 218 L C 0.817 177.696 176.870 0.014 0.000 1.119 218 L CA 0.479 55.324 54.840 0.008 0.000 0.809 218 L CB 0.090 42.131 42.059 -0.029 0.000 0.933 218 L HN 0.269 nan 8.230 nan 0.000 0.449 219 G N -2.749 106.072 108.800 0.034 0.000 2.350 219 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.305 219 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.305 219 G C -0.629 174.302 174.900 0.052 0.000 1.479 219 G CA -0.729 44.394 45.100 0.037 0.000 0.949 219 G HN -0.194 nan 8.290 nan 0.000 0.651 220 c N 0.409 119.042 118.600 0.054 0.000 2.493 220 c HA 0.471 5.040 4.570 -0.001 0.000 0.318 220 c C 0.724 174.844 174.090 0.049 0.000 1.411 220 c CA 0.550 56.916 56.329 0.063 0.000 1.589 220 c CB -2.624 39.921 42.510 0.059 0.000 1.595 220 c HN 1.076 nan 8.230 nan 0.000 0.600 221 V N -0.658 119.240 119.914 -0.026 0.000 2.460 221 V HA -0.018 4.101 4.120 -0.001 0.000 0.253 221 V C 0.053 176.081 176.094 -0.109 0.000 1.873 221 V CA -0.626 61.631 62.300 -0.072 0.000 0.720 221 V CB -0.522 31.239 31.823 -0.103 0.000 1.278 221 V HN 0.308 nan 8.190 nan 0.000 0.521 222 T N 5.690 120.176 114.554 -0.114 0.000 2.923 222 T HA 0.217 4.567 4.350 -0.001 0.000 0.304 222 T C 1.078 175.622 174.700 -0.260 0.000 1.044 222 T CA 1.030 63.043 62.100 -0.146 0.000 1.141 222 T CB -0.005 68.787 68.868 -0.127 0.000 1.023 222 T HN 0.880 nan 8.240 nan 0.000 0.533 223 R N 0.262 120.561 120.500 -0.337 0.000 3.863 223 R HA -0.148 4.191 4.340 -0.001 0.000 0.313 223 R C -0.371 175.579 176.300 -0.583 0.000 1.202 223 R CA 0.828 56.508 56.100 -0.699 0.000 0.852 223 R CB -0.951 28.729 30.300 -1.033 0.000 1.292 223 R HN 0.418 nan 8.270 nan 0.000 0.519 224 K N 0.486 120.670 120.400 -0.360 0.000 2.606 224 K HA 0.257 4.576 4.320 -0.001 0.000 0.196 224 K C -2.446 174.193 176.600 0.066 0.000 1.048 224 K CA -1.795 54.261 56.287 -0.385 0.000 1.017 224 K CB 1.438 33.621 32.500 -0.528 0.000 1.413 224 K HN -0.026 nan 8.250 nan 0.000 0.568 225 P HA -0.049 nan 4.420 nan 0.000 0.269 225 P C -0.059 177.429 177.300 0.313 0.000 1.211 225 P CA 0.148 63.422 63.100 0.291 0.000 0.781 225 P CB 0.344 32.227 31.700 0.305 0.000 0.877 226 T N 0.968 115.611 114.554 0.149 0.000 2.930 226 T HA 0.224 4.573 4.350 -0.001 0.000 0.306 226 T C 0.189 174.716 174.700 -0.289 0.000 1.045 226 T CA -0.086 61.962 62.100 -0.087 0.000 1.134 226 T CB 0.115 68.901 68.868 -0.136 0.000 0.961 226 T HN 0.081 nan 8.240 nan 0.000 0.545 227 V N 4.206 123.674 119.914 -0.743 0.000 2.459 227 V HA 0.543 4.662 4.120 -0.001 0.000 0.295 227 V C -0.648 174.923 176.094 -0.871 0.000 1.029 227 V CA -0.789 61.009 62.300 -0.835 0.000 0.874 227 V CB 0.864 31.694 31.823 -1.655 0.000 0.985 227 V HN 0.700 nan 8.190 nan 0.000 0.438 228 F N 0.815 120.601 119.950 -0.273 0.000 2.507 228 F HA 0.522 5.048 4.527 -0.001 0.000 0.327 228 F C 0.896 176.620 175.800 -0.126 0.000 1.068 228 F CA -0.834 57.070 58.000 -0.159 0.000 0.965 228 F CB 1.430 40.373 39.000 -0.094 0.000 1.192 228 F HN 0.312 nan 8.300 nan 0.000 0.476 229 T N 1.754 116.350 114.554 0.070 0.000 2.834 229 T HA 0.115 4.464 4.350 -0.001 0.000 0.298 229 T C 0.324 175.093 174.700 0.113 0.000 0.966 229 T CA -0.392 61.729 62.100 0.035 0.000 1.141 229 T CB 0.065 68.876 68.868 -0.095 0.000 0.905 229 T HN 0.437 nan 8.240 nan 0.000 0.535 230 R N 3.740 124.326 120.500 0.144 0.000 2.413 230 R HA 0.120 4.459 4.340 -0.001 0.000 0.333 230 R C 1.095 177.515 176.300 0.200 0.000 1.074 230 R CA -0.220 55.964 56.100 0.141 0.000 0.982 230 R CB -0.241 30.110 30.300 0.084 0.000 0.981 230 R HN 0.540 nan 8.270 nan 0.000 0.452 231 V N 2.955 122.954 119.914 0.141 0.000 2.332 231 V HA -0.310 3.809 4.120 -0.001 0.000 0.248 231 V C 2.231 178.400 176.094 0.124 0.000 1.055 231 V CA 2.308 64.700 62.300 0.154 0.000 1.038 231 V CB -0.495 31.356 31.823 0.047 0.000 0.651 231 V HN 0.948 nan 8.190 nan 0.000 0.450 232 S N 0.952 116.660 115.700 0.012 0.000 2.493 232 S HA -0.128 4.342 4.470 -0.001 0.000 0.243 232 S C 1.794 176.367 174.600 -0.045 0.000 0.991 232 S CA 1.285 59.470 58.200 -0.026 0.000 0.957 232 S CB -0.436 62.734 63.200 -0.051 0.000 0.756 232 S HN 0.622 nan 8.310 nan 0.000 0.521 233 A N -0.344 122.426 122.820 -0.083 0.000 2.178 233 A HA 0.360 4.679 4.320 -0.001 0.000 0.211 233 A C 1.127 178.392 177.584 -0.531 0.000 1.157 233 A CA 0.157 51.998 52.037 -0.326 0.000 0.780 233 A CB -0.387 18.337 19.000 -0.460 0.000 0.828 233 A HN 0.645 nan 8.150 nan 0.000 0.476 234 Y N -1.018 119.322 120.300 0.068 0.000 2.531 234 Y HA 0.261 4.810 4.550 -0.001 0.000 0.249 234 Y C 1.572 177.590 175.900 0.197 0.000 1.168 234 Y CA -0.739 57.460 58.100 0.165 0.000 1.226 234 Y CB 0.317 38.892 38.460 0.193 0.000 1.177 234 Y HN 0.144 nan 8.280 nan 0.000 0.527 235 I N -0.659 120.004 120.570 0.155 0.000 2.315 235 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 235 I C 2.021 178.193 176.117 0.092 0.000 1.117 235 I CA 1.217 62.581 61.300 0.108 0.000 1.404 235 I CB -1.137 36.887 38.000 0.039 0.000 1.071 235 I HN 0.127 nan 8.210 nan 0.000 0.419 236 S N -0.079 115.678 115.700 0.094 0.000 2.368 236 S HA -0.234 4.236 4.470 -0.001 0.000 0.225 236 S C 1.706 176.368 174.600 0.103 0.000 1.030 236 S CA 1.288 59.531 58.200 0.071 0.000 0.999 236 S CB -0.509 62.728 63.200 0.061 0.000 0.844 236 S HN 0.617 nan 8.310 nan 0.000 0.459 237 W N 2.126 123.449 121.300 0.037 0.000 2.418 237 W HA 0.082 4.741 4.660 -0.002 0.000 0.292 237 W C 1.652 178.169 176.519 -0.004 0.000 1.213 237 W CA 0.689 58.059 57.345 0.043 0.000 1.283 237 W CB -0.339 29.235 29.460 0.191 0.000 1.119 237 W HN 0.171 nan 8.180 nan 0.000 0.542 238 I N 0.750 121.370 120.570 0.082 0.000 2.252 238 I HA -0.318 3.852 4.170 -0.001 0.000 0.245 238 I C 1.870 177.783 176.117 -0.340 0.000 1.102 238 I CA 1.815 63.001 61.300 -0.191 0.000 1.385 238 I CB -0.734 37.292 38.000 0.042 0.000 1.064 238 I HN 0.067 nan 8.210 nan 0.000 0.414 239 N N 0.803 119.380 118.700 -0.204 0.000 2.188 239 N HA -0.157 4.582 4.740 -0.001 0.000 0.184 239 N C 1.478 176.825 175.510 -0.271 0.000 1.018 239 N CA 1.259 54.178 53.050 -0.218 0.000 0.858 239 N CB -0.227 38.189 38.487 -0.120 0.000 0.989 239 N HN 0.413 nan 8.380 nan 0.000 0.426 240 N N 0.127 118.662 118.700 -0.276 0.000 2.244 240 N HA -0.083 4.657 4.740 -0.001 0.000 0.183 240 N C 1.481 176.763 175.510 -0.381 0.000 1.016 240 N CA 0.608 53.494 53.050 -0.273 0.000 0.866 240 N CB 0.171 38.529 38.487 -0.216 0.000 0.980 240 N HN 0.013 nan 8.380 nan 0.000 0.430 241 V N 1.158 120.710 119.914 -0.603 0.000 2.453 241 V HA -0.129 3.990 4.120 -0.001 0.000 0.247 241 V C 1.990 177.698 176.094 -0.643 0.000 1.048 241 V CA 1.272 63.172 62.300 -0.667 0.000 1.049 241 V CB -0.315 30.923 31.823 -0.975 0.000 0.672 241 V HN 0.294 nan 8.190 nan 0.000 0.457 242 I N 0.523 120.665 120.570 -0.713 0.000 2.406 242 I HA -0.096 4.073 4.170 -0.001 0.000 0.249 242 I C 2.631 178.539 176.117 -0.350 0.000 1.122 242 I CA 1.123 61.943 61.300 -0.800 0.000 1.431 242 I CB -0.482 36.987 38.000 -0.885 0.000 1.087 242 I HN 0.258 nan 8.210 nan 0.000 0.424 243 A N 0.502 123.164 122.820 -0.263 0.000 2.024 243 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 243 A C 2.289 179.816 177.584 -0.095 0.000 1.164 243 A CA 2.188 54.139 52.037 -0.142 0.000 0.643 243 A CB -0.506 18.416 19.000 -0.129 0.000 0.806 243 A HN 0.529 nan 8.150 nan 0.000 0.451 244 S N -2.067 113.562 115.700 -0.119 0.000 2.559 244 S HA 0.238 4.707 4.470 -0.001 0.000 0.226 244 S C 0.401 174.994 174.600 -0.011 0.000 1.000 244 S CA -0.587 57.575 58.200 -0.064 0.000 0.948 244 S CB -0.030 63.120 63.200 -0.083 0.000 0.870 244 S HN 0.509 nan 8.310 nan 0.000 0.497 245 N N 0.000 118.717 118.700 0.029 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.156 53.050 0.177 0.000 0.885 245 N CB 0.000 38.669 38.487 0.302 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667