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 1eai_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NDGTEQYVGV 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 0.000 176.109 176.094 0.025 0.000 1.182 16 V CA 0.000 62.309 62.300 0.016 0.000 1.235 16 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 17 V N 3.158 123.092 119.914 0.035 0.000 2.407 17 V HA 0.761 4.881 4.120 -0.000 0.000 0.278 17 V C 1.166 177.284 176.094 0.040 0.000 1.037 17 V CA 0.743 63.065 62.300 0.036 0.000 0.900 17 V CB 1.099 32.945 31.823 0.038 0.000 0.983 17 V HN 1.650 nan 8.190 nan 0.000 0.459 18 G N 3.386 112.210 108.800 0.040 0.000 2.212 18 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.255 18 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.255 18 G C 0.277 175.211 174.900 0.057 0.000 1.062 18 G CA 0.140 45.268 45.100 0.046 0.000 0.815 18 G HN 1.347 nan 8.290 nan 0.000 0.497 19 G N -1.457 107.373 108.800 0.051 0.000 3.262 19 G HA2 1.037 4.997 3.960 -0.000 0.000 0.229 19 G HA3 1.037 4.997 3.960 -0.000 0.000 0.229 19 G C -0.011 174.921 174.900 0.054 0.000 1.280 19 G CA 0.723 45.861 45.100 0.064 0.000 0.951 19 G HN 1.579 nan 8.290 nan 0.000 0.589 20 T N -2.691 111.898 114.554 0.058 0.000 2.865 20 T HA 0.599 4.949 4.350 -0.000 0.000 0.294 20 T C -0.813 173.910 174.700 0.039 0.000 1.119 20 T CA -0.559 61.572 62.100 0.051 0.000 1.007 20 T CB 2.149 71.058 68.868 0.067 0.000 1.225 20 T HN 0.584 nan 8.240 nan 0.000 0.515 21 E N 0.555 120.780 120.200 0.043 0.000 2.344 21 E HA 0.496 4.846 4.350 -0.000 0.000 0.270 21 E C 0.351 177.004 176.600 0.089 0.000 1.021 21 E CA -0.720 55.708 56.400 0.047 0.000 0.887 21 E CB 0.643 30.387 29.700 0.072 0.000 0.997 21 E HN 0.878 nan 8.360 nan 0.000 0.429 22 A N 4.295 127.175 122.820 0.101 0.000 2.386 22 A HA 0.036 4.356 4.320 -0.000 0.000 0.246 22 A C 0.174 177.872 177.584 0.191 0.000 1.089 22 A CA -0.261 51.880 52.037 0.174 0.000 0.790 22 A CB 0.529 19.668 19.000 0.231 0.000 1.042 22 A HN 0.815 nan 8.150 nan 0.000 0.497 23 Q N 0.163 120.013 119.800 0.083 0.000 2.352 23 Q HA 0.094 4.434 4.340 -0.000 0.000 0.260 23 Q C 0.995 176.981 176.000 -0.024 0.000 0.976 23 Q CA -0.224 55.578 55.803 -0.002 0.000 0.881 23 Q CB 0.512 29.207 28.738 -0.071 0.000 1.235 23 Q HN 0.772 nan 8.270 nan 0.000 0.419 24 R N 2.374 122.763 120.500 -0.184 0.000 2.224 24 R HA -0.240 4.100 4.340 -0.000 0.000 0.251 24 R C 0.343 176.586 176.300 -0.095 0.000 1.123 24 R CA 1.999 57.883 56.100 -0.359 0.000 0.944 24 R CB -0.317 29.695 30.300 -0.479 0.000 0.910 24 R HN 0.615 nan 8.270 nan 0.000 0.440 25 N N -0.235 118.452 118.700 -0.022 0.000 2.642 25 N HA 0.070 4.810 4.740 -0.000 0.000 0.308 25 N C -0.203 175.303 175.510 -0.007 0.000 1.914 25 N CA 0.110 53.202 53.050 0.070 0.000 0.893 25 N CB 1.563 40.159 38.487 0.182 0.000 1.322 25 N HN 0.216 nan 8.380 nan 0.000 0.490 26 S N -1.301 114.332 115.700 -0.112 0.000 2.603 26 S HA 0.048 4.518 4.470 -0.000 0.000 0.220 26 S C 0.276 174.513 174.600 -0.605 0.000 0.967 26 S CA -0.123 57.843 58.200 -0.391 0.000 0.920 26 S CB -0.300 62.577 63.200 -0.538 0.000 0.773 26 S HN 0.358 nan 8.310 nan 0.000 0.529 27 W N 1.955 123.181 121.300 -0.123 0.000 1.602 27 W HA 0.440 5.100 4.660 -0.000 0.000 0.294 27 W C -2.129 174.362 176.519 -0.047 0.000 0.838 27 W CA -2.144 55.097 57.345 -0.173 0.000 2.320 27 W CB 0.535 29.838 29.460 -0.261 0.000 2.318 27 W HN 0.064 nan 8.180 nan 0.000 0.467 28 P HA -0.290 nan 4.420 nan 0.000 0.219 28 P C 1.375 178.751 177.300 0.127 0.000 1.149 28 P CA 2.162 65.323 63.100 0.101 0.000 0.835 28 P CB -0.026 31.697 31.700 0.039 0.000 0.778 29 S N -2.894 112.898 115.700 0.153 0.000 2.557 29 S HA 0.120 4.590 4.470 -0.000 0.000 0.223 29 S C 0.815 175.517 174.600 0.169 0.000 0.969 29 S CA -0.564 57.724 58.200 0.147 0.000 0.927 29 S CB -0.521 62.764 63.200 0.142 0.000 0.806 29 S HN 0.082 nan 8.310 nan 0.000 0.489 30 Q N 1.961 121.883 119.800 0.204 0.000 2.332 30 Q HA 0.545 4.885 4.340 -0.000 0.000 0.263 30 Q C -0.420 175.730 176.000 0.250 0.000 0.979 30 Q CA -0.330 55.600 55.803 0.212 0.000 0.885 30 Q CB 0.435 29.286 28.738 0.189 0.000 1.218 30 Q HN 0.637 nan 8.270 nan 0.000 0.405 31 I N -0.431 120.291 120.570 0.254 0.000 3.002 31 I HA 0.655 4.825 4.170 -0.000 0.000 0.310 31 I C -0.804 175.479 176.117 0.277 0.000 1.087 31 I CA -0.841 60.590 61.300 0.219 0.000 1.017 31 I CB 2.455 40.519 38.000 0.107 0.000 1.226 31 I HN 0.457 nan 8.210 nan 0.000 0.443 32 S N 3.600 119.364 115.700 0.106 0.000 2.433 32 S HA 0.649 5.119 4.470 -0.000 0.000 0.310 32 S C -0.847 173.744 174.600 -0.014 0.000 1.097 32 S CA -0.555 57.663 58.200 0.030 0.000 1.103 32 S CB 0.625 63.651 63.200 -0.290 0.000 0.992 32 S HN 0.717 nan 8.310 nan 0.000 0.469 33 L N 6.242 127.438 121.223 -0.044 0.000 2.257 33 L HA 0.513 4.853 4.340 -0.000 0.000 0.290 33 L C -0.357 176.459 176.870 -0.090 0.000 1.044 33 L CA 0.366 55.169 54.840 -0.062 0.000 0.810 33 L CB 0.908 42.938 42.059 -0.047 0.000 1.193 33 L HN 0.728 nan 8.230 nan 0.000 0.425 34 Q N 3.766 123.557 119.800 -0.015 0.000 2.297 34 Q HA 0.336 4.676 4.340 -0.000 0.000 0.268 34 Q C -0.887 175.260 176.000 0.245 0.000 1.045 34 Q CA -0.485 55.347 55.803 0.049 0.000 0.861 34 Q CB 2.090 30.863 28.738 0.058 0.000 1.344 34 Q HN 0.775 nan 8.270 nan 0.000 0.452 35 Y N -1.243 119.214 120.300 0.261 0.000 2.972 35 Y HA 0.121 4.671 4.550 -0.000 0.000 0.229 35 Y C 1.984 177.951 175.900 0.111 0.000 0.980 35 Y CA 0.464 58.703 58.100 0.232 0.000 1.475 35 Y CB -0.800 37.710 38.460 0.082 0.000 1.459 35 Y HN 0.618 nan 8.280 nan 0.000 0.460 36 S N 1.457 117.087 115.700 -0.116 0.000 2.474 36 S HA -0.295 4.175 4.470 -0.000 0.000 0.261 36 S C 1.097 175.604 174.600 -0.155 0.000 1.099 36 S CA 1.474 59.606 58.200 -0.113 0.000 1.048 36 S CB -1.737 61.422 63.200 -0.067 0.000 0.851 36 S HN 0.770 nan 8.310 nan 0.000 0.480 37 S N -0.560 115.034 115.700 -0.176 0.000 2.718 37 S HA 0.697 5.167 4.470 -0.000 0.000 0.292 37 S C -0.846 173.508 174.600 -0.410 0.000 1.125 37 S CA -1.157 56.930 58.200 -0.188 0.000 1.013 37 S CB 0.211 63.387 63.200 -0.040 0.000 1.192 37 S HN 0.486 nan 8.310 nan 0.000 0.535 38 W N 0.035 121.269 121.300 -0.110 0.000 2.600 38 W HA 0.699 5.359 4.660 -0.000 0.000 0.325 38 W C -0.299 176.084 176.519 -0.227 0.000 1.034 38 W CA -0.551 56.703 57.345 -0.152 0.000 1.226 38 W CB 1.719 31.118 29.460 -0.102 0.000 1.379 38 W HN 0.914 nan 8.180 nan 0.000 0.466 39 A N 2.323 125.001 122.820 -0.237 0.000 2.318 39 A HA 0.440 4.760 4.320 -0.000 0.000 0.324 39 A C -1.121 176.286 177.584 -0.295 0.000 1.170 39 A CA -0.821 51.007 52.037 -0.348 0.000 0.810 39 A CB 0.374 19.051 19.000 -0.538 0.000 1.198 39 A HN 0.729 nan 8.150 nan 0.000 0.484 40 H N 1.226 120.189 119.070 -0.179 0.000 3.034 40 H HA 0.261 4.817 4.556 -0.000 0.000 0.324 40 H C 1.001 176.320 175.328 -0.016 0.000 1.015 40 H CA 1.985 57.968 56.048 -0.108 0.000 1.429 40 H CB 0.919 30.606 29.762 -0.125 0.000 1.429 40 H HN 0.619 nan 8.280 nan 0.000 0.585 41 T N 2.870 117.147 114.554 -0.461 0.000 2.992 41 T HA 0.258 4.608 4.350 -0.000 0.000 0.255 41 T C -0.475 174.042 174.700 -0.306 0.000 0.938 41 T CA 0.590 62.588 62.100 -0.170 0.000 0.895 41 T CB 0.123 69.111 68.868 0.201 0.000 1.221 41 T HN 0.621 nan 8.240 nan 0.000 0.512 42 c N -0.433 117.840 118.600 -0.546 0.000 3.295 42 c HA 0.788 5.358 4.570 -0.000 0.000 0.341 42 c C 0.600 174.633 174.090 -0.095 0.000 1.418 42 c CA -0.955 55.246 56.329 -0.212 0.000 1.240 42 c CB 1.130 43.572 42.510 -0.114 0.000 1.562 42 c HN 0.533 nan 8.230 nan 0.000 0.457 43 G N -0.649 108.212 108.800 0.102 0.000 2.820 43 G HA2 0.872 4.832 3.960 -0.000 0.000 0.291 43 G HA3 0.872 4.832 3.960 -0.000 0.000 0.291 43 G C -0.388 174.573 174.900 0.102 0.000 1.323 43 G CA 0.082 45.309 45.100 0.212 0.000 1.055 43 G HN 1.566 nan 8.290 nan 0.000 0.520 44 G N -2.235 106.636 108.800 0.117 0.000 2.430 44 G HA2 0.549 4.509 3.960 -0.000 0.000 0.300 44 G HA3 0.549 4.509 3.960 -0.000 0.000 0.300 44 G C -1.383 173.566 174.900 0.082 0.000 1.330 44 G CA -0.302 44.838 45.100 0.067 0.000 0.813 44 G HN 0.761 nan 8.290 nan 0.000 0.487 45 T N 0.174 114.770 114.554 0.070 0.000 2.876 45 T HA 0.512 4.862 4.350 -0.000 0.000 0.289 45 T C -0.793 173.960 174.700 0.088 0.000 1.014 45 T CA -0.417 61.733 62.100 0.083 0.000 0.986 45 T CB 1.902 70.807 68.868 0.061 0.000 1.021 45 T HN 0.589 nan 8.240 nan 0.000 0.458 46 L N 4.579 125.859 121.223 0.095 0.000 2.369 46 L HA 0.399 4.739 4.340 -0.000 0.000 0.279 46 L C 0.922 177.846 176.870 0.091 0.000 1.108 46 L CA 0.169 55.064 54.840 0.091 0.000 0.852 46 L CB -0.143 41.965 42.059 0.082 0.000 1.169 46 L HN 0.760 nan 8.230 nan 0.000 0.452 47 I N 1.008 121.641 120.570 0.104 0.000 4.035 47 I HA 0.372 4.542 4.170 -0.000 0.000 0.321 47 I C 0.645 176.815 176.117 0.089 0.000 1.289 47 I CA -0.072 61.280 61.300 0.086 0.000 1.236 47 I CB -0.064 37.972 38.000 0.060 0.000 1.076 47 I HN 0.432 nan 8.210 nan 0.000 0.418 48 R N 0.747 121.326 120.500 0.132 0.000 2.844 48 R HA 0.371 4.711 4.340 -0.000 0.000 0.264 48 R C 0.203 176.574 176.300 0.117 0.000 1.077 48 R CA -0.570 55.610 56.100 0.134 0.000 0.953 48 R CB 0.466 30.904 30.300 0.230 0.000 1.272 48 R HN 0.018 nan 8.270 nan 0.000 0.447 49 Q N 0.920 120.777 119.800 0.096 0.000 2.297 49 Q HA -0.042 4.298 4.340 -0.000 0.000 0.204 49 Q C 0.601 176.616 176.000 0.025 0.000 0.962 49 Q CA 1.301 57.136 55.803 0.052 0.000 0.879 49 Q CB 0.189 28.948 28.738 0.036 0.000 0.947 49 Q HN 0.432 nan 8.270 nan 0.000 0.462 50 N N -1.741 116.981 118.700 0.037 0.000 2.241 50 N HA 0.039 4.779 4.740 -0.000 0.000 0.238 50 N C -1.206 174.165 175.510 -0.232 0.000 1.244 50 N CA -0.154 52.837 53.050 -0.099 0.000 0.880 50 N CB 0.134 38.531 38.487 -0.149 0.000 1.179 50 N HN 0.033 nan 8.380 nan 0.000 0.513 51 W N 0.285 121.573 121.300 -0.019 0.000 2.915 51 W HA 0.677 5.337 4.660 0.000 0.000 0.337 51 W C -0.778 175.733 176.519 -0.013 0.000 1.102 51 W CA -0.714 56.617 57.345 -0.023 0.000 1.224 51 W CB 1.950 31.387 29.460 -0.038 0.000 1.416 51 W HN -0.320 nan 8.180 nan 0.000 0.503 52 V N 3.636 123.701 119.914 0.252 0.000 2.709 52 V HA 0.412 4.532 4.120 -0.000 0.000 0.308 52 V C -0.456 175.730 176.094 0.152 0.000 1.062 52 V CA -1.245 61.148 62.300 0.155 0.000 0.901 52 V CB 1.990 33.864 31.823 0.085 0.000 1.003 52 V HN 0.613 nan 8.190 nan 0.000 0.425 53 M N 3.974 123.637 119.600 0.105 0.000 2.108 53 M HA 0.593 5.073 4.480 -0.000 0.000 0.354 53 M C -0.232 176.095 176.300 0.045 0.000 1.229 53 M CA 0.653 56.000 55.300 0.078 0.000 1.081 53 M CB 1.069 33.706 32.600 0.061 0.000 1.606 53 M HN 0.885 nan 8.290 nan 0.000 0.467 54 T N 2.851 117.419 114.554 0.024 0.000 2.618 54 T HA 0.845 5.195 4.350 -0.000 0.000 0.286 54 T C -1.604 173.041 174.700 -0.091 0.000 1.027 54 T CA -0.436 61.647 62.100 -0.029 0.000 1.063 54 T CB 1.329 70.176 68.868 -0.035 0.000 1.440 54 T HN 0.781 nan 8.240 nan 0.000 0.505 55 A N 0.238 122.951 122.820 -0.179 0.000 2.312 55 A HA 0.779 5.099 4.320 -0.000 0.000 0.328 55 A C 1.370 178.715 177.584 -0.398 0.000 1.158 55 A CA 0.181 52.041 52.037 -0.295 0.000 0.821 55 A CB 0.647 19.418 19.000 -0.381 0.000 1.170 55 A HN 1.138 nan 8.150 nan 0.000 0.490 56 A N 0.980 123.472 122.820 -0.546 0.000 1.902 56 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 56 A C 1.793 179.021 177.584 -0.594 0.000 1.181 56 A CA 1.876 53.473 52.037 -0.734 0.000 0.623 56 A CB -1.116 17.084 19.000 -1.333 0.000 0.818 56 A HN 1.122 nan 8.150 nan 0.000 0.443 57 H N -1.725 117.010 119.070 -0.558 0.000 2.543 57 H HA -0.067 4.489 4.556 -0.000 0.000 0.286 57 H C 1.711 177.007 175.328 -0.053 0.000 1.037 57 H CA 1.345 57.317 56.048 -0.127 0.000 1.250 57 H CB -0.715 29.069 29.762 0.037 0.000 1.373 57 H HN 0.422 nan 8.280 nan 0.000 0.580 58 c N 1.235 119.595 118.600 -0.400 0.000 2.495 58 c HA 0.041 4.611 4.570 -0.000 0.000 0.275 58 c C 2.318 176.352 174.090 -0.092 0.000 1.392 58 c CA 0.679 56.868 56.329 -0.235 0.000 1.766 58 c CB -0.388 41.965 42.510 -0.262 0.000 1.933 58 c HN 0.686 nan 8.230 nan 0.000 0.519 59 V N -3.575 116.287 119.914 -0.086 0.000 3.166 59 V HA 0.307 4.427 4.120 -0.000 0.000 0.332 59 V C 0.893 176.994 176.094 0.011 0.000 1.434 59 V CA 0.378 62.660 62.300 -0.029 0.000 1.121 59 V CB -0.493 31.313 31.823 -0.027 0.000 1.062 59 V HN 0.101 nan 8.190 nan 0.000 0.489 60 D N 2.866 123.292 120.400 0.043 0.000 2.311 60 D HA -0.062 4.578 4.640 -0.000 0.000 0.212 60 D C 1.170 177.527 176.300 0.094 0.000 0.972 60 D CA 1.148 55.221 54.000 0.122 0.000 0.887 60 D CB 0.273 41.203 40.800 0.216 0.000 0.915 60 D HN 0.817 nan 8.370 nan 0.000 0.497 61 R N -0.624 119.906 120.500 0.049 0.000 2.912 61 R HA 0.453 4.793 4.340 -0.000 0.000 0.262 61 R C -0.307 175.997 176.300 0.007 0.000 1.057 61 R CA -0.836 55.280 56.100 0.026 0.000 0.981 61 R CB 1.003 31.305 30.300 0.004 0.000 1.201 61 R HN -0.263 nan 8.270 nan 0.000 0.484 62 E N 1.657 121.858 120.200 0.001 0.000 2.238 62 E HA 0.134 4.484 4.350 -0.000 0.000 0.264 62 E C -0.525 176.061 176.600 -0.023 0.000 1.136 62 E CA 0.453 56.852 56.400 -0.003 0.000 0.929 62 E CB 0.334 30.032 29.700 -0.003 0.000 1.010 62 E HN 0.322 nan 8.360 nan 0.000 0.440 63 L N 1.605 122.823 121.223 -0.008 0.000 2.720 63 L HA 0.372 4.712 4.340 -0.000 0.000 0.261 63 L C -0.193 176.706 176.870 0.048 0.000 1.046 63 L CA -0.777 54.059 54.840 -0.007 0.000 0.886 63 L CB 2.557 44.581 42.059 -0.058 0.000 1.493 63 L HN 0.250 nan 8.230 nan 0.000 0.407 64 T N 1.174 115.782 114.554 0.090 0.000 2.918 64 T HA 0.802 5.152 4.350 -0.000 0.000 0.286 64 T C -0.830 174.034 174.700 0.274 0.000 1.026 64 T CA -0.640 61.547 62.100 0.145 0.000 1.031 64 T CB 1.864 70.797 68.868 0.109 0.000 1.046 64 T HN 0.713 nan 8.240 nan 0.000 0.479 65 R N -0.447 120.070 120.500 0.027 0.000 2.780 65 R HA 0.692 5.032 4.340 -0.000 0.000 0.280 65 R C -2.460 173.758 176.300 -0.137 0.000 1.016 65 R CA -0.775 55.218 56.100 -0.179 0.000 0.854 65 R CB 0.525 30.469 30.300 -0.593 0.000 1.293 65 R HN 0.430 nan 8.270 nan 0.000 0.483 66 V N 0.775 120.603 119.914 -0.144 0.000 2.914 66 V HA 0.632 4.752 4.120 -0.000 0.000 0.314 66 V C -0.921 175.088 176.094 -0.142 0.000 1.084 66 V CA -0.717 61.518 62.300 -0.108 0.000 0.963 66 V CB 2.349 34.130 31.823 -0.070 0.000 1.025 66 V HN 0.552 nan 8.190 nan 0.000 0.432 67 V N 3.978 123.803 119.914 -0.148 0.000 2.577 67 V HA 0.571 4.691 4.120 -0.000 0.000 0.303 67 V C -0.360 175.639 176.094 -0.159 0.000 1.042 67 V CA -0.753 61.398 62.300 -0.247 0.000 0.872 67 V CB 1.829 33.476 31.823 -0.293 0.000 0.998 67 V HN 0.738 nan 8.190 nan 0.000 0.423 68 V N 1.338 121.151 119.914 -0.169 0.000 2.612 68 V HA 0.966 5.086 4.120 -0.000 0.000 0.301 68 V C 1.013 177.074 176.094 -0.056 0.000 1.046 68 V CA 0.243 62.506 62.300 -0.061 0.000 0.946 68 V CB 0.970 32.775 31.823 -0.030 0.000 1.003 68 V HN 1.713 nan 8.190 nan 0.000 0.459 69 G N 1.830 110.656 108.800 0.043 0.000 2.179 69 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 69 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 69 G C 0.068 174.995 174.900 0.044 0.000 1.010 69 G CA 0.729 45.867 45.100 0.064 0.000 0.736 69 G HN 1.397 nan 8.290 nan 0.000 0.513 70 E N -1.136 119.114 120.200 0.084 0.000 2.371 70 E HA 0.648 4.998 4.350 -0.000 0.000 0.257 70 E C 0.890 177.695 176.600 0.341 0.000 1.134 70 E CA -0.143 56.328 56.400 0.119 0.000 0.919 70 E CB 0.674 30.372 29.700 -0.003 0.000 1.025 70 E HN 0.440 nan 8.360 nan 0.000 0.438 71 H N 0.836 120.046 119.070 0.233 0.000 1.762 71 H HA 0.282 4.838 4.556 -0.000 0.000 0.147 71 H C -0.695 174.835 175.328 0.337 0.000 1.063 71 H CA -0.070 56.150 56.048 0.286 0.000 1.081 71 H CB 0.286 30.128 29.762 0.134 0.000 0.814 71 H HN 0.389 nan 8.280 nan 0.000 0.296 72 N N 1.818 120.679 118.700 0.268 0.000 2.501 72 N HA 0.108 4.848 4.740 -0.000 0.000 0.245 72 N C 0.650 176.188 175.510 0.046 0.000 0.974 72 N CA -0.040 53.102 53.050 0.154 0.000 0.941 72 N CB 0.824 39.413 38.487 0.170 0.000 1.122 72 N HN 0.462 nan 8.380 nan 0.000 0.507 73 L N 2.279 123.473 121.223 -0.049 0.000 2.261 73 L HA -0.106 4.234 4.340 -0.000 0.000 0.216 73 L C 0.809 177.640 176.870 -0.065 0.000 1.114 73 L CA 0.822 55.562 54.840 -0.167 0.000 0.777 73 L CB -0.087 41.789 42.059 -0.304 0.000 0.910 73 L HN 0.440 nan 8.230 nan 0.000 0.440 74 N N -0.241 118.449 118.700 -0.016 0.000 2.280 74 N HA 0.028 4.768 4.740 -0.000 0.000 0.192 74 N C -0.086 175.435 175.510 0.018 0.000 1.109 74 N CA 0.129 53.180 53.050 0.003 0.000 0.855 74 N CB 0.464 38.957 38.487 0.010 0.000 0.974 74 N HN 0.534 nan 8.380 nan 0.000 0.482 75 Q N -1.425 118.393 119.800 0.030 0.000 2.633 75 Q HA 0.294 4.634 4.340 -0.000 0.000 0.289 75 Q C -1.818 174.212 176.000 0.051 0.000 0.940 75 Q CA -0.905 54.920 55.803 0.037 0.000 0.785 75 Q CB 0.795 29.552 28.738 0.033 0.000 1.467 75 Q HN -0.109 nan 8.270 nan 0.000 0.401 76 N N 0.662 119.390 118.700 0.047 0.000 2.485 76 N HA 0.168 4.908 4.740 -0.000 0.000 0.243 76 N C -0.515 175.012 175.510 0.028 0.000 0.987 76 N CA -0.196 52.888 53.050 0.057 0.000 0.940 76 N CB 0.825 39.348 38.487 0.061 0.000 1.122 76 N HN 0.530 nan 8.380 nan 0.000 0.509 77 D N 2.632 123.040 120.400 0.014 0.000 2.354 77 D HA 0.133 4.772 4.640 -0.000 0.000 0.209 77 D C 1.067 177.334 176.300 -0.054 0.000 1.015 77 D CA 0.571 54.558 54.000 -0.021 0.000 0.867 77 D CB 0.548 41.328 40.800 -0.034 0.000 0.933 77 D HN 0.754 nan 8.370 nan 0.000 0.520 78 G N 1.339 110.111 108.800 -0.045 0.000 2.201 78 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.212 78 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.212 78 G C 1.224 176.051 174.900 -0.121 0.000 0.994 78 G CA 0.650 45.713 45.100 -0.062 0.000 0.644 78 G HN 0.385 nan 8.290 nan 0.000 0.508 79 T N -1.202 113.243 114.554 -0.182 0.000 3.014 79 T HA 0.429 4.779 4.350 -0.000 0.000 0.250 79 T C 0.733 175.346 174.700 -0.145 0.000 1.060 79 T CA 0.952 62.890 62.100 -0.271 0.000 1.040 79 T CB 0.546 69.126 68.868 -0.480 0.000 0.971 79 T HN 0.395 nan 8.240 nan 0.000 0.497 80 E N 1.752 121.867 120.200 -0.143 0.000 2.371 80 E HA 0.509 4.859 4.350 -0.000 0.000 0.257 80 E C -0.361 176.073 176.600 -0.278 0.000 1.134 80 E CA -0.274 55.962 56.400 -0.274 0.000 0.919 80 E CB 0.445 29.887 29.700 -0.430 0.000 1.025 80 E HN 0.429 nan 8.360 nan 0.000 0.438 81 Q N 1.111 120.659 119.800 -0.420 0.000 2.275 81 Q HA 0.319 4.659 4.340 -0.000 0.000 0.266 81 Q C -1.409 174.328 176.000 -0.438 0.000 1.002 81 Q CA -0.554 55.089 55.803 -0.267 0.000 0.761 81 Q CB 1.335 30.005 28.738 -0.114 0.000 1.255 81 Q HN 0.487 nan 8.270 nan 0.000 0.446 82 Y N 0.958 121.197 120.300 -0.101 0.000 2.335 82 Y HA 0.540 5.090 4.550 0.000 0.000 0.339 82 Y C 0.059 175.866 175.900 -0.155 0.000 0.987 82 Y CA -0.756 57.248 58.100 -0.161 0.000 1.140 82 Y CB 1.189 39.521 38.460 -0.213 0.000 1.173 82 Y HN 0.279 nan 8.280 nan 0.000 0.486 83 V N 2.146 122.028 119.914 -0.054 0.000 2.962 83 V HA 0.757 4.877 4.120 -0.000 0.000 0.313 83 V C 0.306 176.338 176.094 -0.103 0.000 1.099 83 V CA -1.066 61.193 62.300 -0.068 0.000 0.971 83 V CB 2.269 34.051 31.823 -0.069 0.000 1.028 83 V HN 0.928 nan 8.190 nan 0.000 0.430 84 G N 1.183 109.933 108.800 -0.083 0.000 2.476 84 G HA2 0.530 4.490 3.960 -0.000 0.000 0.286 84 G HA3 0.530 4.490 3.960 -0.000 0.000 0.286 84 G C -0.812 174.048 174.900 -0.066 0.000 1.177 84 G CA -0.411 44.647 45.100 -0.071 0.000 0.870 84 G HN 0.534 nan 8.290 nan 0.000 0.528 85 V N 0.986 120.874 119.914 -0.044 0.000 2.406 85 V HA 0.192 4.312 4.120 -0.000 0.000 0.272 85 V C 1.071 177.131 176.094 -0.057 0.000 1.043 85 V CA -0.106 62.160 62.300 -0.057 0.000 0.915 85 V CB 1.258 33.063 31.823 -0.029 0.000 0.988 85 V HN 1.002 nan 8.190 nan 0.000 0.466 86 Q N 4.750 124.488 119.800 -0.102 0.000 2.394 86 Q HA 0.241 4.581 4.340 -0.000 0.000 0.218 86 Q C 0.634 176.581 176.000 -0.089 0.000 0.907 86 Q CA 0.450 56.198 55.803 -0.091 0.000 0.919 86 Q CB 0.669 29.347 28.738 -0.101 0.000 1.051 86 Q HN 0.630 nan 8.270 nan 0.000 0.538 87 K N 0.722 121.045 120.400 -0.128 0.000 2.501 87 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 87 K C -1.664 174.905 176.600 -0.051 0.000 0.934 87 K CA -0.584 55.653 56.287 -0.083 0.000 0.797 87 K CB 1.742 34.182 32.500 -0.100 0.000 1.270 87 K HN 0.135 nan 8.250 nan 0.000 0.431 88 I N 3.896 124.474 120.570 0.013 0.000 2.378 88 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 88 I C -0.782 175.398 176.117 0.104 0.000 0.992 88 I CA -1.169 60.165 61.300 0.057 0.000 1.154 88 I CB 1.897 39.927 38.000 0.049 0.000 1.315 88 I HN 0.189 nan 8.210 nan 0.000 0.448 89 V N 6.997 127.007 119.914 0.160 0.000 2.482 89 V HA 0.392 4.512 4.120 -0.000 0.000 0.295 89 V C -0.040 176.213 176.094 0.266 0.000 1.026 89 V CA -0.666 61.752 62.300 0.196 0.000 0.856 89 V CB 1.889 33.826 31.823 0.190 0.000 1.001 89 V HN 0.408 nan 8.190 nan 0.000 0.424 90 V N 3.196 123.257 119.914 0.244 0.000 2.713 90 V HA 0.402 4.522 4.120 -0.000 0.000 0.307 90 V C 0.313 176.563 176.094 0.261 0.000 1.052 90 V CA -0.767 61.664 62.300 0.219 0.000 0.967 90 V CB 1.735 33.642 31.823 0.140 0.000 1.019 90 V HN 0.870 nan 8.190 nan 0.000 0.459 91 H N 6.118 125.176 119.070 -0.020 0.000 2.928 91 H HA 0.086 4.642 4.556 -0.000 0.000 0.338 91 H C -1.680 173.611 175.328 -0.061 0.000 1.047 91 H CA -1.138 54.736 56.048 -0.289 0.000 1.435 91 H CB 1.813 31.212 29.762 -0.604 0.000 1.428 91 H HN 0.358 nan 8.280 nan 0.000 0.590 92 P HA -0.084 nan 4.420 nan 0.000 0.233 92 P C 0.362 177.778 177.300 0.193 0.000 1.167 92 P CA 0.857 63.894 63.100 -0.105 0.000 0.770 92 P CB 0.175 31.758 31.700 -0.194 0.000 0.837 93 Y N -2.311 118.026 120.300 0.063 0.000 2.462 93 Y HA 0.140 4.690 4.550 -0.000 0.000 0.261 93 Y C 1.293 177.129 175.900 -0.108 0.000 1.146 93 Y CA -1.815 56.142 58.100 -0.238 0.000 1.283 93 Y CB -1.033 36.838 38.460 -0.982 0.000 1.090 93 Y HN 0.063 nan 8.280 nan 0.000 0.526 94 W N 3.340 124.715 121.300 0.125 0.000 2.257 94 W HA 0.058 4.718 4.660 -0.000 0.000 0.337 94 W C -0.576 176.001 176.519 0.096 0.000 1.321 94 W CA 0.458 57.886 57.345 0.138 0.000 1.267 94 W CB 0.580 30.115 29.460 0.125 0.000 1.187 94 W HN 0.124 nan 8.180 nan 0.000 0.565 95 N N 3.596 121.720 118.700 -0.960 0.000 2.519 95 N HA 0.140 4.880 4.740 -0.000 0.000 0.286 95 N C 0.457 175.131 175.510 -1.393 0.000 1.079 95 N CA -0.292 52.224 53.050 -0.890 0.000 0.878 95 N CB 1.405 39.647 38.487 -0.408 0.000 1.375 95 N HN 0.321 nan 8.380 nan 0.000 0.514 96 T N 0.725 114.606 114.554 -1.121 0.000 2.778 96 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 96 T C 0.810 175.299 174.700 -0.351 0.000 1.050 96 T CA 1.176 62.921 62.100 -0.593 0.000 1.137 96 T CB -0.059 68.752 68.868 -0.096 0.000 0.860 96 T HN 0.543 nan 8.240 nan 0.000 0.468 97 D N 0.614 120.820 120.400 -0.323 0.000 2.363 97 D HA 0.061 4.701 4.640 -0.000 0.000 0.226 97 D C 0.569 176.743 176.300 -0.210 0.000 1.020 97 D CA 0.571 54.449 54.000 -0.203 0.000 0.892 97 D CB 0.292 40.996 40.800 -0.161 0.000 0.900 97 D HN 0.344 nan 8.370 nan 0.000 0.531 98 D N -2.519 117.697 120.400 -0.306 0.000 3.455 98 D HA 0.476 5.116 4.640 -0.000 0.000 0.320 98 D C -0.028 176.143 176.300 -0.214 0.000 1.401 98 D CA 0.636 54.498 54.000 -0.229 0.000 0.982 98 D CB 0.630 41.328 40.800 -0.170 0.000 1.397 98 D HN -0.146 nan 8.370 nan 0.000 0.607 99 A N -1.303 121.505 122.820 -0.019 0.000 3.645 99 A HA 0.318 4.638 4.320 -0.000 0.000 0.235 99 A C 1.371 178.964 177.584 0.015 0.000 0.973 99 A CA 1.433 53.487 52.037 0.028 0.000 1.703 99 A CB -2.239 16.800 19.000 0.065 0.000 0.886 99 A HN 1.985 nan 8.150 nan 0.000 0.780 100 G N -3.441 105.395 108.800 0.061 0.000 2.566 100 G HA2 0.346 4.306 3.960 -0.000 0.000 0.599 100 G HA3 0.346 4.306 3.960 -0.000 0.000 0.599 100 G C 0.227 175.121 174.900 -0.010 0.000 1.292 100 G CA 0.547 45.595 45.100 -0.086 0.000 0.922 100 G HN 1.895 nan 8.290 nan 0.000 0.514 101 Y N -2.483 117.877 120.300 0.100 0.000 4.943 101 Y HA -0.166 4.384 4.550 -0.000 0.000 0.258 101 Y C 0.954 176.784 175.900 -0.116 0.000 0.930 101 Y CA 0.774 58.821 58.100 -0.088 0.000 1.902 101 Y CB -1.833 36.649 38.460 0.036 0.000 1.386 101 Y HN 0.837 nan 8.280 nan 0.000 0.558 102 D N 1.882 122.280 120.400 -0.003 0.000 2.541 102 D HA 0.432 5.072 4.640 -0.000 0.000 0.231 102 D C -0.006 176.101 176.300 -0.322 0.000 1.163 102 D CA 0.675 54.539 54.000 -0.226 0.000 1.077 102 D CB -0.411 40.361 40.800 -0.047 0.000 1.110 102 D HN 0.457 nan 8.370 nan 0.000 0.499 103 I N 0.727 121.077 120.570 -0.367 0.000 2.787 103 I HA 0.617 4.787 4.170 -0.000 0.000 0.294 103 I C -1.885 174.155 176.117 -0.128 0.000 1.365 103 I CA -0.586 60.543 61.300 -0.284 0.000 1.029 103 I CB 1.673 39.419 38.000 -0.423 0.000 1.313 103 I HN 0.215 nan 8.210 nan 0.000 0.431 104 A N 6.512 129.341 122.820 0.015 0.000 2.539 104 A HA 0.851 5.171 4.320 -0.000 0.000 0.296 104 A C -2.264 175.450 177.584 0.215 0.000 1.073 104 A CA -0.473 51.666 52.037 0.170 0.000 0.700 104 A CB 1.836 20.855 19.000 0.031 0.000 1.296 104 A HN 0.470 nan 8.150 nan 0.000 0.405 105 L N 0.877 122.257 121.223 0.261 0.000 2.346 105 L HA 0.722 5.062 4.340 -0.000 0.000 0.274 105 L C -1.105 175.952 176.870 0.312 0.000 1.007 105 L CA -0.570 54.425 54.840 0.259 0.000 0.818 105 L CB 1.467 43.592 42.059 0.111 0.000 1.284 105 L HN 0.588 nan 8.230 nan 0.000 0.424 106 L N 3.769 125.173 121.223 0.301 0.000 2.372 106 L HA 0.493 4.833 4.340 -0.000 0.000 0.274 106 L C -0.058 176.699 176.870 -0.188 0.000 0.988 106 L CA -0.204 54.677 54.840 0.067 0.000 0.833 106 L CB 1.484 43.561 42.059 0.031 0.000 1.236 106 L HN 0.460 nan 8.230 nan 0.000 0.410 107 R N 3.768 123.900 120.500 -0.613 0.000 2.297 107 R HA 0.584 4.924 4.340 -0.000 0.000 0.308 107 R C -0.961 175.030 176.300 -0.514 0.000 1.029 107 R CA -0.576 54.881 56.100 -1.071 0.000 0.929 107 R CB 0.723 30.260 30.300 -1.272 0.000 1.046 107 R HN 0.576 nan 8.270 nan 0.000 0.461 108 L N 3.197 124.157 121.223 -0.439 0.000 2.357 108 L HA 0.285 4.625 4.340 -0.000 0.000 0.273 108 L C 1.574 178.324 176.870 -0.200 0.000 1.080 108 L CA -0.432 54.263 54.840 -0.243 0.000 0.803 108 L CB 1.408 43.361 42.059 -0.177 0.000 1.174 108 L HN 0.771 nan 8.230 nan 0.000 0.443 109 A N 2.272 125.013 122.820 -0.132 0.000 1.978 109 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 109 A C 0.797 178.331 177.584 -0.083 0.000 1.170 109 A CA 1.329 53.308 52.037 -0.096 0.000 0.636 109 A CB -0.136 18.826 19.000 -0.064 0.000 0.810 109 A HN 0.857 nan 8.150 nan 0.000 0.448 110 Q N -2.186 117.566 119.800 -0.079 0.000 2.615 110 Q HA 0.572 4.912 4.340 -0.000 0.000 0.298 110 Q C -1.106 174.859 176.000 -0.059 0.000 1.023 110 Q CA -0.771 54.997 55.803 -0.059 0.000 0.768 110 Q CB 1.716 30.431 28.738 -0.038 0.000 1.500 110 Q HN 0.123 nan 8.270 nan 0.000 0.441 111 S N 0.756 116.433 115.700 -0.038 0.000 2.554 111 S HA 0.487 4.957 4.470 -0.000 0.000 0.278 111 S C -0.032 174.558 174.600 -0.017 0.000 1.242 111 S CA -0.801 57.384 58.200 -0.025 0.000 1.051 111 S CB 0.961 64.155 63.200 -0.009 0.000 0.986 111 S HN 0.417 nan 8.310 nan 0.000 0.502 112 V N 1.272 121.180 119.914 -0.011 0.000 3.214 112 V HA 0.567 4.687 4.120 -0.000 0.000 0.306 112 V C 0.229 176.324 176.094 0.003 0.000 1.078 112 V CA -0.719 61.577 62.300 -0.007 0.000 1.077 112 V CB 0.496 32.314 31.823 -0.008 0.000 1.121 112 V HN 0.749 nan 8.190 nan 0.000 0.468 113 T N 3.920 118.478 114.554 0.006 0.000 2.743 113 T HA 0.563 4.913 4.350 -0.000 0.000 0.293 113 T C -0.053 174.656 174.700 0.015 0.000 0.945 113 T CA -0.250 61.856 62.100 0.011 0.000 1.030 113 T CB 0.497 69.374 68.868 0.015 0.000 0.912 113 T HN 0.554 nan 8.240 nan 0.000 0.483 114 L N 4.321 125.550 121.223 0.010 0.000 2.417 114 L HA 0.505 4.845 4.340 -0.000 0.000 0.268 114 L C 0.701 177.566 176.870 -0.008 0.000 1.158 114 L CA -0.387 54.456 54.840 0.006 0.000 0.819 114 L CB 0.366 42.426 42.059 0.003 0.000 1.112 114 L HN 0.865 nan 8.230 nan 0.000 0.458 115 N N -1.308 117.376 118.700 -0.026 0.000 3.547 115 N HA -0.001 4.739 4.740 -0.000 0.000 0.347 115 N C 0.141 175.554 175.510 -0.162 0.000 1.533 115 N CA -0.115 52.890 53.050 -0.075 0.000 0.848 115 N CB 0.496 38.959 38.487 -0.039 0.000 2.112 115 N HN 0.231 nan 8.380 nan 0.000 0.527 116 S N -1.971 113.532 115.700 -0.328 0.000 2.423 116 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 116 S C 0.427 174.713 174.600 -0.523 0.000 1.014 116 S CA 0.969 58.877 58.200 -0.487 0.000 0.965 116 S CB -0.569 62.229 63.200 -0.669 0.000 0.785 116 S HN 0.498 nan 8.310 nan 0.000 0.495 117 Y N 0.485 120.776 120.300 -0.015 0.000 2.462 117 Y HA 0.493 5.043 4.550 -0.000 0.000 0.261 117 Y C 0.105 176.006 175.900 0.003 0.000 1.146 117 Y CA -0.480 57.614 58.100 -0.009 0.000 1.283 117 Y CB 0.387 38.842 38.460 -0.008 0.000 1.090 117 Y HN 0.021 nan 8.280 nan 0.000 0.526 118 V N 1.698 121.659 119.914 0.079 0.000 2.569 118 V HA 0.470 4.590 4.120 -0.000 0.000 0.301 118 V C -0.772 175.341 176.094 0.031 0.000 1.044 118 V CA -0.830 61.510 62.300 0.067 0.000 0.874 118 V CB 1.777 33.639 31.823 0.066 0.000 1.002 118 V HN -0.040 nan 8.190 nan 0.000 0.424 119 Q N 3.303 123.127 119.800 0.040 0.000 2.462 119 Q HA 0.621 4.961 4.340 -0.000 0.000 0.285 119 Q C -1.081 174.951 176.000 0.053 0.000 1.035 119 Q CA -0.703 55.119 55.803 0.032 0.000 0.799 119 Q CB 3.154 31.903 28.738 0.019 0.000 1.452 119 Q HN 0.648 nan 8.270 nan 0.000 0.404 120 L N 0.497 121.750 121.223 0.051 0.000 2.417 120 L HA 0.547 4.887 4.340 -0.000 0.000 0.268 120 L C 1.027 177.942 176.870 0.076 0.000 1.158 120 L CA -0.622 54.256 54.840 0.062 0.000 0.819 120 L CB 0.462 42.552 42.059 0.052 0.000 1.112 120 L HN 0.653 nan 8.230 nan 0.000 0.458 121 G N 1.502 110.353 108.800 0.086 0.000 2.415 121 G HA2 0.438 4.398 3.960 -0.000 0.000 0.269 121 G HA3 0.438 4.398 3.960 -0.000 0.000 0.269 121 G C -0.470 174.478 174.900 0.081 0.000 1.209 121 G CA -0.386 44.775 45.100 0.102 0.000 0.835 121 G HN 0.314 nan 8.290 nan 0.000 0.534 122 V N 3.243 123.214 119.914 0.094 0.000 2.465 122 V HA 0.304 4.424 4.120 -0.000 0.000 0.279 122 V C 0.501 176.625 176.094 0.050 0.000 1.045 122 V CA -0.383 61.960 62.300 0.072 0.000 0.938 122 V CB 1.023 32.902 31.823 0.093 0.000 0.986 122 V HN 0.480 nan 8.190 nan 0.000 0.467 123 L N 6.681 127.913 121.223 0.015 0.000 2.352 123 L HA 0.588 4.928 4.340 -0.000 0.000 0.269 123 L C -1.986 174.853 176.870 -0.051 0.000 1.034 123 L CA -1.725 53.099 54.840 -0.027 0.000 0.806 123 L CB 1.648 43.693 42.059 -0.023 0.000 1.244 123 L HN 0.454 nan 8.230 nan 0.000 0.447 124 P HA 0.201 nan 4.420 nan 0.000 0.279 124 P C -0.798 176.459 177.300 -0.071 0.000 1.252 124 P CA -0.742 62.269 63.100 -0.148 0.000 0.811 124 P CB 0.874 32.324 31.700 -0.417 0.000 1.035 125 R N 0.844 121.325 120.500 -0.032 0.000 2.623 125 R HA 0.279 4.619 4.340 -0.000 0.000 0.271 125 R C 0.074 176.365 176.300 -0.015 0.000 1.043 125 R CA -0.195 55.898 56.100 -0.012 0.000 1.083 125 R CB 0.171 30.474 30.300 0.005 0.000 0.974 125 R HN 0.637 nan 8.270 nan 0.000 0.436 126 A N 2.282 125.096 122.820 -0.009 0.000 2.546 126 A HA 0.292 4.612 4.320 -0.000 0.000 0.243 126 A C 1.293 178.872 177.584 -0.009 0.000 1.063 126 A CA 0.818 52.851 52.037 -0.007 0.000 0.757 126 A CB -0.218 18.780 19.000 -0.002 0.000 0.991 126 A HN 1.049 nan 8.150 nan 0.000 0.503 127 G N 2.079 110.870 108.800 -0.015 0.000 2.205 127 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.261 127 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.261 127 G C 0.532 175.431 174.900 -0.001 0.000 0.980 127 G CA 0.617 45.707 45.100 -0.017 0.000 0.632 127 G HN 1.338 nan 8.290 nan 0.000 0.533 128 T N 2.088 116.651 114.554 0.015 0.000 2.934 128 T HA 0.451 4.801 4.350 -0.000 0.000 0.306 128 T C 0.439 175.180 174.700 0.068 0.000 1.042 128 T CA 0.515 62.644 62.100 0.048 0.000 1.145 128 T CB 1.156 70.071 68.868 0.079 0.000 0.982 128 T HN 0.323 nan 8.240 nan 0.000 0.544 129 I N 3.235 123.839 120.570 0.058 0.000 2.533 129 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 129 I C -0.094 176.039 176.117 0.028 0.000 1.056 129 I CA -0.740 60.586 61.300 0.044 0.000 1.057 129 I CB 1.821 39.832 38.000 0.017 0.000 1.240 129 I HN 0.483 nan 8.210 nan 0.000 0.423 130 L N 4.260 125.484 121.223 0.003 0.000 2.375 130 L HA 0.588 4.928 4.340 -0.000 0.000 0.271 130 L C 0.825 177.677 176.870 -0.030 0.000 1.107 130 L CA -0.489 54.325 54.840 -0.044 0.000 0.806 130 L CB 1.217 43.200 42.059 -0.127 0.000 1.146 130 L HN 0.692 nan 8.230 nan 0.000 0.447 131 A N 2.046 124.846 122.820 -0.033 0.000 2.332 131 A HA 0.178 4.498 4.320 -0.000 0.000 0.258 131 A C 0.058 177.622 177.584 -0.033 0.000 1.087 131 A CA -0.396 51.627 52.037 -0.023 0.000 0.802 131 A CB 0.075 19.065 19.000 -0.018 0.000 1.042 131 A HN 0.794 nan 8.150 nan 0.000 0.489 132 N N 0.667 119.354 118.700 -0.023 0.000 2.293 132 N HA -0.075 4.665 4.740 -0.000 0.000 0.253 132 N C 0.480 175.973 175.510 -0.027 0.000 1.248 132 N CA 1.563 54.598 53.050 -0.026 0.000 0.845 132 N CB -0.096 38.377 38.487 -0.023 0.000 1.073 132 N HN 0.737 nan 8.380 nan 0.000 0.464 133 N N 0.243 118.924 118.700 -0.032 0.000 2.776 133 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 133 N C -1.374 174.111 175.510 -0.042 0.000 1.112 133 N CA 0.988 54.022 53.050 -0.027 0.000 0.733 133 N CB -1.271 37.215 38.487 -0.002 0.000 1.097 133 N HN 0.453 nan 8.380 nan 0.000 0.558 134 S N 0.725 116.379 115.700 -0.076 0.000 2.584 134 S HA 0.422 4.892 4.470 -0.000 0.000 0.273 134 S C -2.351 172.163 174.600 -0.142 0.000 1.311 134 S CA -0.800 57.345 58.200 -0.091 0.000 1.034 134 S CB 1.249 64.379 63.200 -0.117 0.000 0.939 134 S HN 0.108 nan 8.310 nan 0.000 0.513 135 P HA 0.365 nan 4.420 nan 0.000 0.276 135 P C -1.039 176.146 177.300 -0.193 0.000 1.264 135 P CA -0.178 62.847 63.100 -0.124 0.000 0.769 135 P CB -0.079 31.674 31.700 0.089 0.000 0.840 136 c N 3.664 121.981 118.600 -0.473 0.000 3.239 136 c HA 0.550 5.120 4.570 -0.000 0.000 0.317 136 c C -1.065 172.728 174.090 -0.496 0.000 1.310 136 c CA -0.499 55.652 56.329 -0.297 0.000 1.371 136 c CB 1.317 43.648 42.510 -0.299 0.000 1.714 136 c HN 0.457 nan 8.230 nan 0.000 0.473 137 Y N 0.830 121.096 120.300 -0.056 0.000 2.499 137 Y HA 0.735 5.285 4.550 -0.000 0.000 0.347 137 Y C 0.003 175.788 175.900 -0.191 0.000 0.987 137 Y CA -0.731 57.311 58.100 -0.096 0.000 1.044 137 Y CB 1.343 39.747 38.460 -0.094 0.000 1.245 137 Y HN 0.634 nan 8.280 nan 0.000 0.461 138 I N 2.713 123.266 120.570 -0.028 0.000 2.493 138 I HA 0.600 4.770 4.170 -0.000 0.000 0.298 138 I C -0.751 175.275 176.117 -0.151 0.000 0.998 138 I CA -0.407 60.845 61.300 -0.081 0.000 1.137 138 I CB 1.443 39.455 38.000 0.021 0.000 1.310 138 I HN 0.805 nan 8.210 nan 0.000 0.445 139 T N 2.719 117.145 114.554 -0.214 0.000 2.887 139 T HA 0.934 5.284 4.350 -0.000 0.000 0.288 139 T C -0.316 174.235 174.700 -0.249 0.000 1.021 139 T CA -0.654 61.262 62.100 -0.308 0.000 1.000 139 T CB 1.871 70.454 68.868 -0.475 0.000 1.034 139 T HN 1.056 nan 8.240 nan 0.000 0.467 140 G N 0.180 108.758 108.800 -0.371 0.000 2.316 140 G HA2 0.361 4.321 3.960 -0.000 0.000 0.296 140 G HA3 0.361 4.321 3.960 -0.000 0.000 0.296 140 G C -1.000 173.655 174.900 -0.410 0.000 1.399 140 G CA -0.868 44.051 45.100 -0.302 0.000 0.833 140 G HN 0.651 nan 8.290 nan 0.000 0.565 141 W N 0.931 122.183 121.300 -0.079 0.000 3.239 141 W HA 0.349 5.009 4.660 0.000 0.000 0.348 141 W C 1.196 177.654 176.519 -0.102 0.000 1.183 141 W CA 0.043 57.273 57.345 -0.192 0.000 1.819 141 W CB 0.697 29.844 29.460 -0.522 0.000 1.091 141 W HN 0.798 nan 8.180 nan 0.000 0.629 142 G N 0.920 109.815 108.800 0.157 0.000 2.651 142 G HA2 0.277 4.237 3.960 -0.000 0.000 0.260 142 G HA3 0.277 4.237 3.960 -0.000 0.000 0.260 142 G C -0.349 174.608 174.900 0.094 0.000 1.216 142 G CA -0.635 44.553 45.100 0.147 0.000 0.913 142 G HN -0.200 nan 8.290 nan 0.000 0.535 143 L N 0.046 121.325 121.223 0.092 0.000 2.593 143 L HA 0.062 4.402 4.340 -0.000 0.000 0.287 143 L C 2.197 179.099 176.870 0.053 0.000 1.243 143 L CA 1.039 55.920 54.840 0.070 0.000 0.890 143 L CB 0.670 42.770 42.059 0.068 0.000 1.134 143 L HN 0.739 nan 8.230 nan 0.000 0.502 144 T N 0.350 114.931 114.554 0.044 0.000 3.107 144 T HA 0.219 4.569 4.350 -0.000 0.000 0.249 144 T C 0.783 175.504 174.700 0.035 0.000 1.096 144 T CA -0.113 62.008 62.100 0.035 0.000 1.012 144 T CB 0.226 69.112 68.868 0.029 0.000 0.977 144 T HN 0.507 nan 8.240 nan 0.000 0.527 148 N N -0.052 118.671 118.700 0.038 0.000 2.753 148 N HA -0.165 4.575 4.740 -0.000 0.000 0.251 148 N C 0.663 176.195 175.510 0.036 0.000 1.097 148 N CA 1.485 54.556 53.050 0.036 0.000 0.786 148 N CB -1.154 37.351 38.487 0.029 0.000 1.137 148 N HN 0.892 nan 8.380 nan 0.000 0.566 149 G N -0.464 108.360 108.800 0.039 0.000 2.829 149 G HA2 0.485 4.445 3.960 -0.000 0.000 0.173 149 G HA3 0.485 4.445 3.960 -0.000 0.000 0.173 149 G C -0.053 174.873 174.900 0.043 0.000 1.476 149 G CA -0.060 45.063 45.100 0.038 0.000 1.072 149 G HN 0.147 nan 8.290 nan 0.000 0.577 150 Q N -1.090 118.737 119.800 0.045 0.000 2.458 150 Q HA 0.456 4.795 4.340 -0.000 0.000 0.282 150 Q C -0.823 175.211 176.000 0.057 0.000 1.106 150 Q CA -0.831 55.002 55.803 0.050 0.000 0.814 150 Q CB 2.541 31.305 28.738 0.042 0.000 1.425 150 Q HN 0.300 nan 8.270 nan 0.000 0.437 151 L N 1.261 122.523 121.223 0.065 0.000 2.485 151 L HA 0.189 4.529 4.340 -0.000 0.000 0.275 151 L C 0.377 177.287 176.870 0.067 0.000 1.207 151 L CA -0.181 54.704 54.840 0.075 0.000 0.855 151 L CB 0.261 42.368 42.059 0.081 0.000 1.114 151 L HN 0.669 nan 8.230 nan 0.000 0.485 152 A N 2.596 125.465 122.820 0.082 0.000 2.332 152 A HA 0.176 4.496 4.320 -0.000 0.000 0.258 152 A C 0.676 178.335 177.584 0.124 0.000 1.087 152 A CA -0.175 51.912 52.037 0.083 0.000 0.802 152 A CB 0.833 19.862 19.000 0.048 0.000 1.042 152 A HN 0.896 nan 8.150 nan 0.000 0.489 153 Q N -0.720 119.139 119.800 0.099 0.000 2.297 153 Q HA 0.046 4.386 4.340 -0.000 0.000 0.203 153 Q C 0.541 176.631 176.000 0.150 0.000 0.931 153 Q CA 1.244 57.105 55.803 0.096 0.000 0.885 153 Q CB 0.231 29.003 28.738 0.057 0.000 0.991 153 Q HN 0.959 nan 8.270 nan 0.000 0.498 154 T N -2.032 112.578 114.554 0.093 0.000 2.949 154 T HA 0.456 4.806 4.350 -0.000 0.000 0.287 154 T C -0.398 174.149 174.700 -0.255 0.000 1.034 154 T CA -0.897 61.171 62.100 -0.053 0.000 1.018 154 T CB 1.372 70.159 68.868 -0.135 0.000 1.135 154 T HN 0.067 nan 8.240 nan 0.000 0.532 155 L N 2.086 122.937 121.223 -0.621 0.000 2.410 155 L HA 0.308 4.648 4.340 -0.000 0.000 0.273 155 L C -0.017 176.585 176.870 -0.446 0.000 1.144 155 L CA 0.396 54.714 54.840 -0.871 0.000 0.863 155 L CB 0.155 41.733 42.059 -0.802 0.000 1.140 155 L HN 0.586 nan 8.230 nan 0.000 0.463 156 Q N 4.384 123.941 119.800 -0.405 0.000 2.297 156 Q HA 0.509 4.849 4.340 -0.000 0.000 0.268 156 Q C -1.186 174.713 176.000 -0.169 0.000 1.045 156 Q CA -0.643 55.044 55.803 -0.192 0.000 0.861 156 Q CB 2.151 30.813 28.738 -0.125 0.000 1.344 156 Q HN 0.745 nan 8.270 nan 0.000 0.452 157 Q N -0.857 118.908 119.800 -0.058 0.000 2.416 157 Q HA 0.902 5.242 4.340 -0.000 0.000 0.281 157 Q C -1.677 174.375 176.000 0.086 0.000 1.067 157 Q CA -1.175 54.610 55.803 -0.029 0.000 0.809 157 Q CB 2.226 30.971 28.738 0.011 0.000 1.418 157 Q HN 0.561 nan 8.270 nan 0.000 0.411 158 A N 1.129 124.030 122.820 0.134 0.000 2.486 158 A HA 0.523 4.843 4.320 -0.000 0.000 0.300 158 A C -2.079 175.635 177.584 0.217 0.000 1.048 158 A CA -0.682 51.465 52.037 0.184 0.000 0.696 158 A CB 1.203 20.264 19.000 0.101 0.000 1.278 158 A HN 0.707 nan 8.150 nan 0.000 0.405 159 Y N 1.744 122.083 120.300 0.064 0.000 2.496 159 Y HA 0.474 5.024 4.550 -0.000 0.000 0.334 159 Y C -0.837 174.985 175.900 -0.131 0.000 1.080 159 Y CA 0.122 58.105 58.100 -0.195 0.000 1.355 159 Y CB 0.525 38.893 38.460 -0.154 0.000 1.193 159 Y HN 0.508 nan 8.280 nan 0.000 0.523 160 L N 10.324 131.172 121.223 -0.624 0.000 2.518 160 L HA 0.477 4.817 4.340 -0.000 0.000 0.262 160 L C -2.503 174.043 176.870 -0.541 0.000 0.982 160 L CA -2.046 52.556 54.840 -0.397 0.000 0.873 160 L CB 1.561 43.512 42.059 -0.181 0.000 1.198 160 L HN 0.498 nan 8.230 nan 0.000 0.427 161 P HA 0.308 nan 4.420 nan 0.000 0.276 161 P C -0.439 176.757 177.300 -0.172 0.000 1.244 161 P CA -0.336 62.555 63.100 -0.348 0.000 0.801 161 P CB 0.615 32.198 31.700 -0.195 0.000 1.006 162 T N -1.560 112.906 114.554 -0.146 0.000 2.868 162 T HA 0.343 4.693 4.350 -0.000 0.000 0.292 162 T C 0.010 174.689 174.700 -0.036 0.000 1.028 162 T CA -0.485 61.564 62.100 -0.085 0.000 1.059 162 T CB 0.123 68.932 68.868 -0.099 0.000 0.991 162 T HN 0.153 nan 8.240 nan 0.000 0.531 163 V N 3.786 123.696 119.914 -0.006 0.000 2.376 163 V HA 0.296 4.416 4.120 -0.000 0.000 0.287 163 V C 0.124 176.209 176.094 -0.014 0.000 1.015 163 V CA -1.125 61.169 62.300 -0.009 0.000 0.834 163 V CB 0.802 32.644 31.823 0.032 0.000 1.001 163 V HN 1.151 nan 8.190 nan 0.000 0.428 164 D N 2.986 123.368 120.400 -0.031 0.000 2.364 164 D HA -0.134 4.506 4.640 -0.000 0.000 0.236 164 D C 1.071 177.383 176.300 0.020 0.000 1.221 164 D CA 0.011 54.014 54.000 0.004 0.000 0.891 164 D CB 0.686 41.489 40.800 0.005 0.000 1.190 164 D HN 0.454 nan 8.370 nan 0.000 0.449 165 Y N 1.085 121.365 120.300 -0.034 0.000 2.128 165 Y HA -0.182 4.368 4.550 -0.000 0.000 0.284 165 Y C 2.478 178.358 175.900 -0.034 0.000 1.154 165 Y CA 2.665 60.751 58.100 -0.024 0.000 1.149 165 Y CB -0.740 37.712 38.460 -0.013 0.000 0.976 165 Y HN 0.497 nan 8.280 nan 0.000 0.505 166 A N 0.265 122.960 122.820 -0.209 0.000 1.908 166 A HA -0.205 4.114 4.320 -0.000 0.000 0.218 166 A C 2.281 179.700 177.584 -0.275 0.000 1.181 166 A CA 2.256 54.138 52.037 -0.259 0.000 0.627 166 A CB -1.144 17.786 19.000 -0.117 0.000 0.818 166 A HN 0.583 nan 8.150 nan 0.000 0.445 167 I N -1.556 118.853 120.570 -0.268 0.000 2.406 167 I HA -0.200 3.970 4.170 -0.000 0.000 0.249 167 I C 2.578 178.381 176.117 -0.524 0.000 1.122 167 I CA 0.748 61.802 61.300 -0.411 0.000 1.431 167 I CB -0.356 37.369 38.000 -0.459 0.000 1.087 167 I HN 0.492 nan 8.210 nan 0.000 0.424 168 c N 0.996 119.400 118.600 -0.327 0.000 2.429 168 c HA -0.109 4.461 4.570 -0.000 0.000 0.277 168 c C 2.505 176.611 174.090 0.025 0.000 1.262 168 c CA 1.402 57.670 56.329 -0.102 0.000 1.733 168 c CB -1.025 41.518 42.510 0.056 0.000 2.010 168 c HN 0.568 nan 8.230 nan 0.000 0.483 169 S N 0.874 116.474 115.700 -0.167 0.000 3.456 169 S HA 0.161 4.631 4.470 -0.000 0.000 0.229 169 S C 1.011 175.581 174.600 -0.050 0.000 1.416 169 S CA 0.712 58.840 58.200 -0.120 0.000 1.197 169 S CB -0.688 62.273 63.200 -0.398 0.000 1.201 169 S HN 0.918 nan 8.310 nan 0.000 0.479 170 S N -0.750 115.026 115.700 0.126 0.000 2.467 170 S HA -0.374 4.096 4.470 -0.000 0.000 0.339 170 S C 0.719 175.312 174.600 -0.012 0.000 1.344 170 S CA 2.103 60.345 58.200 0.069 0.000 1.169 170 S CB -1.520 61.716 63.200 0.059 0.000 0.926 170 S HN 0.751 nan 8.310 nan 0.000 0.678 171 Y N -1.020 119.245 120.300 -0.057 0.000 2.854 171 Y HA 0.483 5.033 4.550 -0.000 0.000 0.174 171 Y C 2.068 177.880 175.900 -0.147 0.000 0.895 171 Y CA -0.202 57.845 58.100 -0.089 0.000 1.392 171 Y CB -0.782 37.684 38.460 0.010 0.000 1.071 171 Y HN 0.176 nan 8.280 nan 0.000 0.446 172 W N 0.138 121.572 121.300 0.222 0.000 2.812 172 W HA 0.343 5.003 4.660 -0.000 0.000 0.263 172 W C 1.194 177.774 176.519 0.102 0.000 1.284 172 W CA 1.092 58.524 57.345 0.145 0.000 1.430 172 W CB -0.042 29.518 29.460 0.166 0.000 1.088 172 W HN 0.631 nan 8.180 nan 0.000 0.623 173 G N 0.846 109.816 108.800 0.284 0.000 2.552 173 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.265 173 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.265 173 G C 0.933 175.940 174.900 0.177 0.000 1.234 173 G CA 0.608 45.817 45.100 0.180 0.000 0.944 173 G HN 0.427 nan 8.290 nan 0.000 0.568 174 S N -1.172 114.610 115.700 0.138 0.000 2.607 174 S HA 0.108 4.578 4.470 -0.000 0.000 0.224 174 S C 1.998 176.675 174.600 0.128 0.000 0.969 174 S CA 1.812 60.084 58.200 0.120 0.000 0.927 174 S CB -0.129 63.121 63.200 0.084 0.000 0.772 174 S HN 1.018 nan 8.310 nan 0.000 0.533 175 T N 1.819 116.475 114.554 0.170 0.000 2.881 175 T HA 0.073 4.423 4.350 -0.000 0.000 0.270 175 T C 0.670 175.437 174.700 0.113 0.000 1.068 175 T CA 0.696 62.878 62.100 0.136 0.000 1.131 175 T CB -0.208 68.806 68.868 0.244 0.000 0.871 175 T HN 0.275 nan 8.240 nan 0.000 0.479 176 V N 2.687 122.699 119.914 0.163 0.000 2.509 176 V HA 0.306 4.426 4.120 -0.000 0.000 0.284 176 V C 0.030 176.244 176.094 0.201 0.000 1.047 176 V CA -0.521 61.867 62.300 0.147 0.000 0.952 176 V CB 1.392 33.304 31.823 0.148 0.000 0.988 176 V HN 0.180 nan 8.190 nan 0.000 0.469 177 K N 3.116 123.598 120.400 0.137 0.000 2.258 177 K HA 0.387 4.707 4.320 -0.000 0.000 0.236 177 K C 0.600 177.165 176.600 -0.058 0.000 1.008 177 K CA -1.013 55.322 56.287 0.080 0.000 0.869 177 K CB 0.642 33.134 32.500 -0.014 0.000 1.171 177 K HN 0.388 nan 8.250 nan 0.000 0.447 178 N N 0.540 119.050 118.700 -0.317 0.000 2.550 178 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 178 N C 0.695 176.027 175.510 -0.296 0.000 1.110 178 N CA 0.834 53.524 53.050 -0.600 0.000 0.912 178 N CB 0.077 38.179 38.487 -0.641 0.000 0.968 178 N HN 0.528 nan 8.380 nan 0.000 0.448 179 S N -1.566 114.022 115.700 -0.186 0.000 2.575 179 S HA 0.249 4.719 4.470 -0.000 0.000 0.215 179 S C 0.536 175.117 174.600 -0.032 0.000 0.966 179 S CA -0.297 57.828 58.200 -0.126 0.000 0.911 179 S CB -0.083 63.016 63.200 -0.169 0.000 0.780 179 S HN 0.117 nan 8.310 nan 0.000 0.514 180 M N 1.217 120.799 119.600 -0.030 0.000 2.777 180 M HA 0.662 5.142 4.480 -0.000 0.000 0.307 180 M C -0.785 175.539 176.300 0.040 0.000 1.228 180 M CA -1.076 54.235 55.300 0.017 0.000 0.871 180 M CB 2.288 34.887 32.600 -0.001 0.000 1.721 180 M HN 0.015 nan 8.290 nan 0.000 0.487 181 V N -0.478 119.483 119.914 0.078 0.000 2.735 181 V HA 0.689 4.809 4.120 -0.000 0.000 0.310 181 V C -1.281 174.898 176.094 0.141 0.000 1.061 181 V CA -0.515 61.838 62.300 0.088 0.000 0.913 181 V CB 1.637 33.486 31.823 0.043 0.000 1.005 181 V HN 1.036 nan 8.190 nan 0.000 0.428 182 c N 4.999 123.667 118.600 0.112 0.000 2.391 182 c HA 1.017 5.587 4.570 -0.000 0.000 0.339 182 c C 0.557 174.734 174.090 0.145 0.000 1.205 182 c CA 0.200 56.614 56.329 0.141 0.000 1.937 182 c CB 0.402 42.997 42.510 0.141 0.000 2.341 182 c HN 1.423 nan 8.230 nan 0.000 0.516 183 A N 1.743 124.690 122.820 0.211 0.000 2.594 183 A HA 0.932 5.252 4.320 -0.000 0.000 0.295 183 A C -0.032 177.620 177.584 0.114 0.000 1.071 183 A CA 0.456 52.550 52.037 0.094 0.000 0.685 183 A CB 0.831 19.816 19.000 -0.026 0.000 1.285 183 A HN 2.560 nan 8.150 nan 0.000 0.405 184 G N 0.312 109.142 108.800 0.049 0.000 2.512 184 G HA2 0.442 4.402 3.960 -0.000 0.000 0.240 184 G HA3 0.442 4.402 3.960 -0.000 0.000 0.240 184 G C 1.362 176.324 174.900 0.103 0.000 1.246 184 G CA 1.404 46.544 45.100 0.067 0.000 0.919 184 G HN 2.923 nan 8.290 nan 0.000 0.577 185 G N -1.079 107.777 108.800 0.094 0.000 2.141 185 G HA2 0.001 3.961 3.960 -0.000 0.000 0.231 185 G HA3 0.001 3.961 3.960 -0.000 0.000 0.231 185 G C 0.713 175.639 174.900 0.044 0.000 0.984 185 G CA 1.278 46.428 45.100 0.083 0.000 0.660 185 G HN 2.219 nan 8.290 nan 0.000 0.525 186 D N 0.213 120.641 120.400 0.045 0.000 2.340 186 D HA 0.372 5.012 4.640 -0.000 0.000 0.220 186 D C 1.702 178.010 176.300 0.013 0.000 1.039 186 D CA 0.499 54.518 54.000 0.032 0.000 0.866 186 D CB -0.597 40.230 40.800 0.045 0.000 0.913 186 D HN 1.625 nan 8.370 nan 0.000 0.523 187 G N 0.907 109.712 108.800 0.008 0.000 2.182 187 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.248 187 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.248 187 G C 0.114 175.021 174.900 0.012 0.000 1.042 187 G CA -0.190 44.910 45.100 -0.001 0.000 0.775 187 G HN 0.453 nan 8.290 nan 0.000 0.501 188 R N 0.401 120.929 120.500 0.047 0.000 2.587 188 R HA 0.356 4.696 4.340 -0.000 0.000 0.268 188 R C 0.994 177.326 176.300 0.054 0.000 0.978 188 R CA 1.660 57.791 56.100 0.053 0.000 1.097 188 R CB 0.238 30.576 30.300 0.064 0.000 0.917 188 R HN 1.076 nan 8.270 nan 0.000 0.414 189 S N 0.347 116.079 115.700 0.053 0.000 2.656 189 S HA 0.426 4.896 4.470 -0.000 0.000 0.265 189 S C -0.377 174.254 174.600 0.051 0.000 1.132 189 S CA -0.793 57.441 58.200 0.058 0.000 0.819 189 S CB 0.718 63.952 63.200 0.056 0.000 1.119 189 S HN 0.674 nan 8.310 nan 0.000 0.476 190 G N -0.711 108.115 108.800 0.044 0.000 2.539 190 G HA2 0.561 4.521 3.960 -0.000 0.000 0.258 190 G HA3 0.561 4.521 3.960 -0.000 0.000 0.258 190 G C -0.323 174.598 174.900 0.035 0.000 1.202 190 G CA -0.207 44.912 45.100 0.031 0.000 0.851 190 G HN 1.115 nan 8.290 nan 0.000 0.556 191 c N -0.304 118.325 118.600 0.050 0.000 3.291 191 c HA 0.538 5.108 4.570 -0.000 0.000 0.316 191 c C -0.407 173.732 174.090 0.082 0.000 1.391 191 c CA -0.776 55.590 56.329 0.062 0.000 1.394 191 c CB 1.364 43.909 42.510 0.058 0.000 1.744 191 c HN 0.846 nan 8.230 nan 0.000 0.461 192 Q N 1.087 120.941 119.800 0.090 0.000 2.368 192 Q HA 0.374 4.714 4.340 -0.000 0.000 0.331 192 Q C 1.061 177.147 176.000 0.143 0.000 1.086 192 Q CA 2.146 58.016 55.803 0.112 0.000 1.031 192 Q CB -0.008 28.793 28.738 0.105 0.000 1.125 192 Q HN 1.519 nan 8.270 nan 0.000 0.389 193 G N 2.248 111.153 108.800 0.175 0.000 2.179 193 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 193 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 193 G C 0.312 175.391 174.900 0.299 0.000 0.990 193 G CA 0.112 45.366 45.100 0.257 0.000 0.646 193 G HN 0.632 nan 8.290 nan 0.000 0.517 194 D N 0.600 121.114 120.400 0.191 0.000 2.366 194 D HA 0.207 4.846 4.640 -0.000 0.000 0.205 194 D C 1.435 177.807 176.300 0.119 0.000 1.022 194 D CA 0.576 54.670 54.000 0.157 0.000 0.868 194 D CB 0.212 41.068 40.800 0.094 0.000 0.953 194 D HN 0.312 nan 8.370 nan 0.000 0.514 195 S N -0.555 115.213 115.700 0.114 0.000 2.553 195 S HA 0.200 4.670 4.470 -0.000 0.000 0.293 195 S C 1.593 176.202 174.600 0.015 0.000 1.296 195 S CA 1.181 59.430 58.200 0.082 0.000 1.046 195 S CB 0.652 63.917 63.200 0.108 0.000 0.810 195 S HN 0.518 nan 8.310 nan 0.000 0.505 196 G N 2.039 110.820 108.800 -0.030 0.000 2.363 196 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.238 196 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.238 196 G C 0.506 175.415 174.900 0.015 0.000 1.062 196 G CA 0.251 45.325 45.100 -0.042 0.000 0.629 196 G HN 1.200 nan 8.290 nan 0.000 0.514 197 G N 1.393 110.224 108.800 0.052 0.000 2.667 197 G HA2 0.530 4.490 3.960 -0.000 0.000 0.250 197 G HA3 0.530 4.490 3.960 -0.000 0.000 0.250 197 G C -1.748 173.157 174.900 0.009 0.000 1.212 197 G CA 0.055 45.185 45.100 0.049 0.000 0.874 197 G HN 0.434 nan 8.290 nan 0.000 0.561 198 P HA 0.320 nan 4.420 nan 0.000 0.279 198 P C -0.910 176.152 177.300 -0.396 0.000 1.252 198 P CA -0.599 62.339 63.100 -0.269 0.000 0.811 198 P CB 1.546 32.953 31.700 -0.488 0.000 1.035 199 L N 2.792 123.728 121.223 -0.478 0.000 2.377 199 L HA 0.338 4.678 4.340 -0.000 0.000 0.270 199 L C -0.519 176.093 176.870 -0.431 0.000 0.991 199 L CA -0.414 54.125 54.840 -0.501 0.000 0.851 199 L CB 0.143 41.794 42.059 -0.681 0.000 1.218 199 L HN 0.357 nan 8.230 nan 0.000 0.420 200 H N 3.927 122.935 119.070 -0.104 0.000 2.562 200 H HA 0.447 5.003 4.556 -0.000 0.000 0.314 200 H C -0.678 174.775 175.328 0.209 0.000 1.079 200 H CA -0.560 55.532 56.048 0.073 0.000 1.349 200 H CB 1.086 30.850 29.762 0.004 0.000 1.432 200 H HN 0.548 nan 8.280 nan 0.000 0.479 201 c N 3.805 122.624 118.600 0.364 0.000 2.707 201 c HA 0.364 4.934 4.570 -0.000 0.000 0.313 201 c C -0.087 174.153 174.090 0.249 0.000 1.209 201 c CA -0.943 55.504 56.329 0.197 0.000 1.635 201 c CB 1.796 44.195 42.510 -0.186 0.000 2.206 201 c HN 0.615 nan 8.230 nan 0.000 0.485 202 L N 2.880 124.149 121.223 0.077 0.000 2.325 202 L HA 0.770 5.110 4.340 -0.000 0.000 0.279 202 L C -0.210 176.632 176.870 -0.046 0.000 1.054 202 L CA 0.127 54.927 54.840 -0.066 0.000 0.804 202 L CB 1.430 43.400 42.059 -0.148 0.000 1.200 202 L HN 0.690 nan 8.230 nan 0.000 0.436 203 V N 0.366 120.262 119.914 -0.030 0.000 2.697 203 V HA 0.435 4.555 4.120 -0.000 0.000 0.296 203 V C -0.194 175.894 176.094 -0.009 0.000 1.140 203 V CA -1.256 61.039 62.300 -0.007 0.000 0.921 203 V CB 1.471 33.318 31.823 0.039 0.000 1.036 203 V HN 0.751 nan 8.190 nan 0.000 0.438 204 N N 3.034 121.724 118.700 -0.017 0.000 2.725 204 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 204 N C 1.356 176.849 175.510 -0.029 0.000 1.031 204 N CA 2.115 55.156 53.050 -0.016 0.000 0.720 204 N CB -1.200 37.285 38.487 -0.003 0.000 0.930 204 N HN 2.257 nan 8.380 nan 0.000 0.543 205 G N -1.513 107.255 108.800 -0.055 0.000 2.184 205 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.264 205 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.264 205 G C -0.087 174.751 174.900 -0.104 0.000 0.975 205 G CA 0.920 45.973 45.100 -0.079 0.000 0.642 205 G HN 0.595 nan 8.290 nan 0.000 0.536 206 Q N -0.865 118.889 119.800 -0.077 0.000 2.345 206 Q HA 0.708 5.048 4.340 -0.000 0.000 0.268 206 Q C -0.745 175.237 176.000 -0.030 0.000 1.054 206 Q CA -0.971 54.807 55.803 -0.041 0.000 0.835 206 Q CB 1.475 30.231 28.738 0.030 0.000 1.339 206 Q HN 0.275 nan 8.270 nan 0.000 0.447 207 Y N 0.530 120.899 120.300 0.116 0.000 2.301 207 Y HA 0.658 5.208 4.550 -0.000 0.000 0.325 207 Y C 0.137 176.143 175.900 0.177 0.000 1.203 207 Y CA -0.203 58.002 58.100 0.175 0.000 1.255 207 Y CB 1.430 40.015 38.460 0.209 0.000 1.232 207 Y HN 0.716 nan 8.280 nan 0.000 0.501 208 A N 1.027 124.111 122.820 0.440 0.000 2.610 208 A HA 0.703 5.023 4.320 -0.000 0.000 0.291 208 A C -1.946 175.818 177.584 0.301 0.000 1.086 208 A CA -0.760 51.455 52.037 0.296 0.000 0.677 208 A CB 0.865 19.984 19.000 0.198 0.000 1.278 208 A HN 0.390 nan 8.150 nan 0.000 0.414 209 V N 2.392 122.381 119.914 0.126 0.000 2.364 209 V HA 0.318 4.438 4.120 -0.000 0.000 0.272 209 V C 0.538 176.609 176.094 -0.039 0.000 1.036 209 V CA -0.113 62.212 62.300 0.042 0.000 0.880 209 V CB 0.572 32.388 31.823 -0.012 0.000 0.991 209 V HN 0.989 nan 8.190 nan 0.000 0.460 210 H N 3.060 122.082 119.070 -0.080 0.000 2.705 210 H HA 0.360 4.916 4.556 -0.000 0.000 0.269 210 H C 0.862 176.130 175.328 -0.100 0.000 0.998 210 H CA 0.643 56.647 56.048 -0.073 0.000 1.193 210 H CB 1.835 31.544 29.762 -0.088 0.000 1.485 210 H HN 0.731 nan 8.280 nan 0.000 0.521 211 G N 0.339 109.110 108.800 -0.049 0.000 2.695 211 G HA2 0.452 4.412 3.960 -0.000 0.000 0.290 211 G HA3 0.452 4.412 3.960 -0.000 0.000 0.290 211 G C -1.541 173.381 174.900 0.037 0.000 1.410 211 G CA -0.362 44.724 45.100 -0.024 0.000 0.844 211 G HN -0.019 nan 8.290 nan 0.000 0.478 212 V N 0.919 120.924 119.914 0.151 0.000 2.443 212 V HA 0.356 4.476 4.120 -0.000 0.000 0.293 212 V C 0.233 176.443 176.094 0.193 0.000 1.021 212 V CA -0.743 61.629 62.300 0.119 0.000 0.848 212 V CB 1.394 33.225 31.823 0.014 0.000 0.998 212 V HN 0.845 nan 8.190 nan 0.000 0.424 213 T N 3.205 117.879 114.554 0.198 0.000 2.822 213 T HA 0.029 4.379 4.350 -0.000 0.000 0.288 213 T C 1.052 175.693 174.700 -0.099 0.000 0.991 213 T CA 0.822 62.898 62.100 -0.040 0.000 1.176 213 T CB 0.912 69.779 68.868 -0.000 0.000 0.951 213 T HN 0.778 nan 8.240 nan 0.000 0.526 214 S N 2.432 117.986 115.700 -0.244 0.000 2.559 214 S HA 0.496 4.966 4.470 -0.000 0.000 0.212 214 S C 0.015 174.628 174.600 0.021 0.000 0.994 214 S CA -0.238 57.944 58.200 -0.031 0.000 0.903 214 S CB 0.107 63.305 63.200 -0.004 0.000 0.861 214 S HN 0.691 nan 8.310 nan 0.000 0.601 215 F N -0.110 119.697 119.950 -0.239 0.000 2.711 215 F HA 0.740 5.267 4.527 -0.000 0.000 0.313 215 F C -0.057 175.658 175.800 -0.142 0.000 1.141 215 F CA -0.631 57.261 58.000 -0.180 0.000 0.941 215 F CB 1.177 40.073 39.000 -0.173 0.000 1.349 215 F HN 0.101 nan 8.300 nan 0.000 0.464 216 V N -0.595 119.476 119.914 0.260 0.000 5.598 216 V HA 0.561 4.681 4.120 -0.000 0.000 0.109 216 V C 0.885 177.342 176.094 0.604 0.000 0.868 216 V CA -0.229 62.266 62.300 0.325 0.000 1.370 216 V CB 0.426 32.359 31.823 0.183 0.000 2.450 216 V HN 0.818 nan 8.190 nan 0.000 0.366 217 R N -0.231 120.348 120.500 0.132 0.000 2.307 217 R HA 0.481 4.821 4.340 -0.000 0.000 0.200 217 R C 2.082 178.407 176.300 0.041 0.000 0.893 217 R CA 0.321 56.465 56.100 0.074 0.000 1.042 217 R CB 0.059 30.389 30.300 0.050 0.000 1.059 217 R HN 0.469 nan 8.270 nan 0.000 0.530 218 L N 0.570 121.805 121.223 0.020 0.000 2.201 218 L HA 0.002 4.342 4.340 -0.000 0.000 0.212 218 L C 0.994 177.870 176.870 0.009 0.000 1.105 218 L CA 0.990 55.828 54.840 -0.002 0.000 0.775 218 L CB -0.098 41.939 42.059 -0.036 0.000 0.913 218 L HN 0.355 nan 8.230 nan 0.000 0.440 219 G N -3.259 105.558 108.800 0.028 0.000 2.337 219 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.298 219 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.298 219 G C -0.621 174.310 174.900 0.050 0.000 1.335 219 G CA -0.436 44.684 45.100 0.033 0.000 0.875 219 G HN -0.223 nan 8.290 nan 0.000 0.579 220 c N -0.095 118.534 118.600 0.048 0.000 2.525 220 c HA 0.521 5.091 4.570 -0.000 0.000 0.279 220 c C 0.694 174.814 174.090 0.049 0.000 1.437 220 c CA 0.743 57.105 56.329 0.055 0.000 1.704 220 c CB -2.229 40.311 42.510 0.050 0.000 1.672 220 c HN 0.945 nan 8.230 nan 0.000 0.582 221 V N -0.476 119.435 119.914 -0.004 0.000 2.442 221 V HA 0.057 4.177 4.120 -0.000 0.000 0.270 221 V C -0.006 176.048 176.094 -0.067 0.000 1.788 221 V CA -0.532 61.743 62.300 -0.042 0.000 0.770 221 V CB 0.196 31.980 31.823 -0.064 0.000 1.321 221 V HN 0.322 nan 8.190 nan 0.000 0.426 222 T N 2.615 117.119 114.554 -0.082 0.000 2.928 222 T HA 0.504 4.854 4.350 -0.000 0.000 0.305 222 T C 0.882 175.460 174.700 -0.204 0.000 1.035 222 T CA 1.012 63.048 62.100 -0.107 0.000 1.145 222 T CB 0.566 69.380 68.868 -0.089 0.000 0.963 222 T HN 1.102 nan 8.240 nan 0.000 0.545 223 R N 0.117 120.465 120.500 -0.252 0.000 3.922 223 R HA -0.102 4.238 4.340 -0.000 0.000 0.447 223 R C -0.470 175.563 176.300 -0.444 0.000 1.035 223 R CA 1.293 57.076 56.100 -0.529 0.000 1.289 223 R CB -0.967 28.893 30.300 -0.733 0.000 1.906 223 R HN 0.599 nan 8.270 nan 0.000 0.540 224 K N 0.714 120.965 120.400 -0.247 0.000 2.562 224 K HA 0.309 4.629 4.320 -0.000 0.000 0.206 224 K C -2.544 174.163 176.600 0.179 0.000 1.033 224 K CA -1.758 54.379 56.287 -0.249 0.000 1.029 224 K CB 1.697 33.962 32.500 -0.393 0.000 1.393 224 K HN -0.033 nan 8.250 nan 0.000 0.539 225 P HA 0.035 nan 4.420 nan 0.000 0.271 225 P C -0.158 177.327 177.300 0.309 0.000 1.233 225 P CA -0.100 63.197 63.100 0.329 0.000 0.789 225 P CB 0.412 32.310 31.700 0.329 0.000 0.951 226 T N 0.753 115.381 114.554 0.123 0.000 2.870 226 T HA 0.224 4.574 4.350 -0.000 0.000 0.300 226 T C 0.150 174.623 174.700 -0.379 0.000 0.989 226 T CA -0.158 61.859 62.100 -0.138 0.000 1.139 226 T CB 0.019 68.814 68.868 -0.123 0.000 0.920 226 T HN 0.055 nan 8.240 nan 0.000 0.537 227 V N 4.795 124.208 119.914 -0.835 0.000 2.439 227 V HA 0.573 4.693 4.120 -0.000 0.000 0.282 227 V C -0.545 174.943 176.094 -1.010 0.000 1.039 227 V CA -0.617 61.105 62.300 -0.964 0.000 0.913 227 V CB 0.582 31.424 31.823 -1.636 0.000 0.983 227 V HN 0.705 nan 8.190 nan 0.000 0.460 228 F N 0.604 120.376 119.950 -0.297 0.000 2.588 228 F HA 0.510 5.037 4.527 -0.000 0.000 0.314 228 F C 0.659 176.390 175.800 -0.116 0.000 1.069 228 F CA -0.779 57.117 58.000 -0.172 0.000 0.931 228 F CB 1.795 40.726 39.000 -0.116 0.000 1.260 228 F HN 0.298 nan 8.300 nan 0.000 0.465 229 T N 1.498 116.118 114.554 0.111 0.000 2.901 229 T HA 0.164 4.514 4.350 -0.000 0.000 0.301 229 T C 0.167 174.925 174.700 0.096 0.000 1.012 229 T CA -0.330 61.800 62.100 0.050 0.000 1.135 229 T CB 0.308 69.137 68.868 -0.065 0.000 0.936 229 T HN 0.435 nan 8.240 nan 0.000 0.539 230 R N 3.246 123.821 120.500 0.124 0.000 2.248 230 R HA 0.211 4.551 4.340 -0.000 0.000 0.337 230 R C 1.041 177.446 176.300 0.176 0.000 1.085 230 R CA -0.264 55.910 56.100 0.124 0.000 0.934 230 R CB -0.040 30.310 30.300 0.082 0.000 1.034 230 R HN 0.510 nan 8.270 nan 0.000 0.465 231 V N 2.897 122.871 119.914 0.099 0.000 2.490 231 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 231 V C 2.121 178.293 176.094 0.129 0.000 1.061 231 V CA 2.267 64.631 62.300 0.106 0.000 1.064 231 V CB -0.318 31.507 31.823 0.003 0.000 0.670 231 V HN 0.927 nan 8.190 nan 0.000 0.461 232 S N 0.729 116.456 115.700 0.044 0.000 2.547 232 S HA 0.032 4.502 4.470 -0.000 0.000 0.235 232 S C 1.707 176.316 174.600 0.015 0.000 0.980 232 S CA 0.930 59.138 58.200 0.012 0.000 0.941 232 S CB -0.242 62.940 63.200 -0.030 0.000 0.763 232 S HN 0.565 nan 8.310 nan 0.000 0.532 233 A N -0.288 122.547 122.820 0.025 0.000 2.251 233 A HA 0.422 4.742 4.320 -0.000 0.000 0.209 233 A C 0.609 178.015 177.584 -0.296 0.000 1.187 233 A CA -0.053 51.873 52.037 -0.184 0.000 0.823 233 A CB -0.331 18.457 19.000 -0.353 0.000 0.846 233 A HN 0.639 nan 8.150 nan 0.000 0.486 234 Y N -1.286 119.040 120.300 0.043 0.000 2.738 234 Y HA 0.279 4.829 4.550 -0.000 0.000 0.249 234 Y C 1.421 177.422 175.900 0.169 0.000 1.157 234 Y CA -1.026 57.149 58.100 0.125 0.000 1.189 234 Y CB 0.201 38.748 38.460 0.146 0.000 1.262 234 Y HN 0.128 nan 8.280 nan 0.000 0.554 235 I N 0.201 120.888 120.570 0.195 0.000 2.194 235 I HA -0.328 3.842 4.170 -0.000 0.000 0.246 235 I C 2.406 178.578 176.117 0.091 0.000 1.093 235 I CA 2.217 63.586 61.300 0.115 0.000 1.355 235 I CB -1.133 36.898 38.000 0.052 0.000 1.046 235 I HN 0.342 nan 8.210 nan 0.000 0.413 236 S N -0.209 115.551 115.700 0.099 0.000 2.387 236 S HA -0.231 4.239 4.470 -0.000 0.000 0.226 236 S C 1.875 176.536 174.600 0.101 0.000 1.026 236 S CA 0.594 58.834 58.200 0.067 0.000 0.972 236 S CB -1.125 62.108 63.200 0.054 0.000 0.814 236 S HN 0.600 nan 8.310 nan 0.000 0.477 237 W N 2.467 123.783 121.300 0.026 0.000 2.342 237 W HA -0.035 4.625 4.660 -0.000 0.000 0.297 237 W C 1.670 178.173 176.519 -0.027 0.000 1.213 237 W CA 1.241 58.598 57.345 0.020 0.000 1.251 237 W CB -0.412 29.123 29.460 0.125 0.000 1.136 237 W HN 0.260 nan 8.180 nan 0.000 0.526 238 I N 0.822 121.404 120.570 0.020 0.000 2.179 238 I HA -0.376 3.794 4.170 -0.000 0.000 0.242 238 I C 2.090 177.989 176.117 -0.364 0.000 1.088 238 I CA 2.130 63.272 61.300 -0.264 0.000 1.357 238 I CB -0.834 37.136 38.000 -0.050 0.000 1.051 238 I HN 0.107 nan 8.210 nan 0.000 0.409 239 N N 0.711 119.286 118.700 -0.208 0.000 2.166 239 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 239 N C 1.512 176.869 175.510 -0.255 0.000 1.019 239 N CA 1.122 54.045 53.050 -0.212 0.000 0.856 239 N CB -0.132 38.285 38.487 -0.116 0.000 0.993 239 N HN 0.324 nan 8.380 nan 0.000 0.426 240 N N 0.707 119.261 118.700 -0.244 0.000 2.084 240 N HA -0.091 4.649 4.740 -0.000 0.000 0.190 240 N C 1.796 177.109 175.510 -0.330 0.000 1.030 240 N CA 0.689 53.598 53.050 -0.235 0.000 0.849 240 N CB -0.666 37.713 38.487 -0.180 0.000 1.012 240 N HN 0.015 nan 8.380 nan 0.000 0.423 241 V N 1.700 121.296 119.914 -0.531 0.000 2.332 241 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 241 V C 2.215 177.967 176.094 -0.571 0.000 1.055 241 V CA 1.271 63.214 62.300 -0.595 0.000 1.038 241 V CB -0.464 30.804 31.823 -0.924 0.000 0.651 241 V HN 0.299 nan 8.190 nan 0.000 0.450 242 I N 0.246 120.389 120.570 -0.711 0.000 2.226 242 I HA -0.243 3.926 4.170 -0.000 0.000 0.245 242 I C 2.689 178.610 176.117 -0.327 0.000 1.100 242 I CA 1.605 62.443 61.300 -0.771 0.000 1.374 242 I CB -0.707 36.829 38.000 -0.772 0.000 1.057 242 I HN 0.335 nan 8.210 nan 0.000 0.413 243 A N 0.750 123.422 122.820 -0.246 0.000 1.933 243 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 243 A C 2.100 179.641 177.584 -0.071 0.000 1.175 243 A CA 1.960 53.921 52.037 -0.127 0.000 0.628 243 A CB -0.590 18.343 19.000 -0.112 0.000 0.814 243 A HN 0.531 nan 8.150 nan 0.000 0.444 244 S N -0.588 115.062 115.700 -0.082 0.000 2.618 244 S HA 0.328 4.798 4.470 -0.000 0.000 0.242 244 S C 0.147 174.752 174.600 0.008 0.000 0.972 244 S CA -0.689 57.489 58.200 -0.037 0.000 1.004 244 S CB -0.353 62.816 63.200 -0.051 0.000 0.778 244 S HN 0.531 nan 8.310 nan 0.000 0.459 245 N N 0.000 118.736 118.700 0.060 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.144 53.050 0.157 0.000 0.885 245 N CB 0.000 38.640 38.487 0.255 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667