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 1c1m_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 0.000 176.118 176.094 0.041 0.000 1.182 16 V CA 0.000 62.321 62.300 0.035 0.000 1.235 16 V CB 0.000 31.831 31.823 0.014 0.000 1.184 17 V N 3.312 123.253 119.914 0.045 0.000 2.546 17 V HA 0.668 4.788 4.120 -0.000 0.000 0.284 17 V C 1.384 177.507 176.094 0.048 0.000 1.050 17 V CA 1.015 63.342 62.300 0.044 0.000 0.981 17 V CB 1.339 33.187 31.823 0.042 0.000 0.990 17 V HN 1.594 nan 8.190 nan 0.000 0.474 18 G N 3.614 112.442 108.800 0.046 0.000 2.305 18 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.287 18 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.287 18 G C 0.457 175.395 174.900 0.065 0.000 1.036 18 G CA 0.202 45.333 45.100 0.052 0.000 0.887 18 G HN 1.321 nan 8.290 nan 0.000 0.505 19 G N -1.191 107.645 108.800 0.060 0.000 2.535 19 G HA2 0.914 4.874 3.960 -0.000 0.000 0.303 19 G HA3 0.914 4.874 3.960 -0.000 0.000 0.303 19 G C 0.244 175.184 174.900 0.068 0.000 1.237 19 G CA 0.512 45.654 45.100 0.070 0.000 0.986 19 G HN 1.343 nan 8.290 nan 0.000 0.494 20 T N -2.730 111.871 114.554 0.078 0.000 2.907 20 T HA 0.544 4.894 4.350 -0.000 0.000 0.290 20 T C -0.486 174.246 174.700 0.054 0.000 1.066 20 T CA -0.753 61.387 62.100 0.066 0.000 1.012 20 T CB 2.190 71.104 68.868 0.077 0.000 1.184 20 T HN 0.501 nan 8.240 nan 0.000 0.522 21 E N 0.495 120.725 120.200 0.050 0.000 2.324 21 E HA 0.452 4.802 4.350 -0.000 0.000 0.271 21 E C 0.041 176.692 176.600 0.085 0.000 1.028 21 E CA -0.624 55.807 56.400 0.053 0.000 0.890 21 E CB 0.504 30.245 29.700 0.068 0.000 1.004 21 E HN 0.827 nan 8.360 nan 0.000 0.431 22 A N 4.282 127.167 122.820 0.108 0.000 2.388 22 A HA 0.099 4.419 4.320 -0.000 0.000 0.257 22 A C 0.095 177.785 177.584 0.177 0.000 1.095 22 A CA -0.507 51.627 52.037 0.162 0.000 0.791 22 A CB 0.878 20.037 19.000 0.265 0.000 1.029 22 A HN 0.672 nan 8.150 nan 0.000 0.489 23 Q N 0.456 120.271 119.800 0.025 0.000 2.432 23 Q HA 0.072 4.411 4.340 -0.000 0.000 0.264 23 Q C 1.311 177.248 176.000 -0.105 0.000 1.035 23 Q CA 0.547 56.315 55.803 -0.058 0.000 0.908 23 Q CB 0.385 29.044 28.738 -0.132 0.000 1.280 23 Q HN 0.730 nan 8.270 nan 0.000 0.455 24 R N 1.732 122.071 120.500 -0.269 0.000 2.170 24 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 24 R C 0.179 176.442 176.300 -0.062 0.000 1.145 24 R CA 1.802 57.659 56.100 -0.405 0.000 0.984 24 R CB 0.083 30.190 30.300 -0.322 0.000 0.869 24 R HN 0.746 nan 8.270 nan 0.000 0.455 25 N N -1.456 117.191 118.700 -0.088 0.000 2.299 25 N HA 0.049 4.789 4.740 -0.000 0.000 0.246 25 N C -0.077 175.286 175.510 -0.245 0.000 1.254 25 N CA -0.189 52.802 53.050 -0.099 0.000 0.879 25 N CB 0.811 39.200 38.487 -0.163 0.000 1.214 25 N HN -0.066 nan 8.380 nan 0.000 0.510 26 S N -0.670 114.808 115.700 -0.370 0.000 2.446 26 S HA 0.098 4.568 4.470 -0.000 0.000 0.225 26 S C -0.240 173.724 174.600 -1.060 0.000 1.016 26 S CA 0.207 57.903 58.200 -0.841 0.000 0.943 26 S CB -0.241 62.286 63.200 -1.121 0.000 0.786 26 S HN 0.569 nan 8.310 nan 0.000 0.508 27 W N 1.994 123.193 121.300 -0.168 0.000 1.809 27 W HA 0.392 5.052 4.660 0.000 0.000 0.298 27 W C -2.491 174.009 176.519 -0.032 0.000 0.905 27 W CA -1.512 55.722 57.345 -0.184 0.000 1.872 27 W CB 0.528 29.830 29.460 -0.264 0.000 2.092 27 W HN 0.017 nan 8.180 nan 0.000 0.403 28 P HA -0.090 nan 4.420 nan 0.000 0.242 28 P C 1.302 178.697 177.300 0.159 0.000 1.197 28 P CA 1.105 64.284 63.100 0.131 0.000 0.765 28 P CB 0.299 32.027 31.700 0.047 0.000 0.936 29 S N -2.097 113.721 115.700 0.198 0.000 2.556 29 S HA 0.046 4.516 4.470 -0.000 0.000 0.216 29 S C 0.982 175.709 174.600 0.211 0.000 0.970 29 S CA -0.349 57.966 58.200 0.191 0.000 0.912 29 S CB -0.563 62.755 63.200 0.197 0.000 0.790 29 S HN 0.036 nan 8.310 nan 0.000 0.504 30 Q N 1.954 121.903 119.800 0.248 0.000 2.311 30 Q HA 0.485 4.825 4.340 -0.000 0.000 0.272 30 Q C -0.370 175.796 176.000 0.276 0.000 1.012 30 Q CA -0.224 55.724 55.803 0.242 0.000 0.891 30 Q CB 0.403 29.262 28.738 0.202 0.000 1.201 30 Q HN 0.632 nan 8.270 nan 0.000 0.391 31 I N -0.133 120.605 120.570 0.281 0.000 2.957 31 I HA 0.677 4.847 4.170 -0.000 0.000 0.310 31 I C -0.844 175.491 176.117 0.364 0.000 1.063 31 I CA -0.777 60.685 61.300 0.270 0.000 1.033 31 I CB 2.403 40.492 38.000 0.149 0.000 1.230 31 I HN 0.463 nan 8.210 nan 0.000 0.447 32 S N 3.610 119.433 115.700 0.204 0.000 2.433 32 S HA 0.654 5.123 4.470 -0.000 0.000 0.310 32 S C -0.858 173.775 174.600 0.056 0.000 1.097 32 S CA -0.552 57.727 58.200 0.131 0.000 1.103 32 S CB 0.432 63.493 63.200 -0.231 0.000 0.992 32 S HN 0.722 nan 8.310 nan 0.000 0.469 33 L N 5.948 127.193 121.223 0.037 0.000 2.265 33 L HA 0.523 4.863 4.340 -0.000 0.000 0.288 33 L C -0.464 176.390 176.870 -0.027 0.000 1.058 33 L CA 0.519 55.355 54.840 -0.006 0.000 0.809 33 L CB 0.944 42.998 42.059 -0.008 0.000 1.179 33 L HN 0.744 nan 8.230 nan 0.000 0.429 34 Q N 4.381 124.215 119.800 0.057 0.000 2.397 34 Q HA 0.473 4.813 4.340 -0.000 0.000 0.275 34 Q C -1.494 174.713 176.000 0.345 0.000 1.090 34 Q CA -0.777 55.111 55.803 0.141 0.000 0.809 34 Q CB 2.302 31.099 28.738 0.099 0.000 1.362 34 Q HN 0.641 nan 8.270 nan 0.000 0.431 35 Y N -1.744 118.706 120.300 0.249 0.000 2.833 35 Y HA 0.464 5.014 4.550 0.000 0.000 0.323 35 Y C 1.219 177.215 175.900 0.160 0.000 1.220 35 Y CA -0.810 57.444 58.100 0.256 0.000 1.174 35 Y CB 0.059 38.575 38.460 0.093 0.000 1.404 35 Y HN 0.643 nan 8.280 nan 0.000 0.607 36 S N -0.531 115.063 115.700 -0.176 0.000 2.723 36 S HA 0.018 4.488 4.470 -0.000 0.000 0.255 36 S C -0.175 174.308 174.600 -0.196 0.000 0.981 36 S CA 0.554 58.649 58.200 -0.175 0.000 0.986 36 S CB -1.725 61.415 63.200 -0.100 0.000 0.770 36 S HN 0.590 nan 8.310 nan 0.000 0.546 37 S N -0.752 114.792 115.700 -0.260 0.000 2.745 37 S HA 0.760 5.230 4.470 -0.000 0.000 0.306 37 S C -1.224 173.128 174.600 -0.412 0.000 1.137 37 S CA -1.095 56.980 58.200 -0.208 0.000 0.900 37 S CB 0.425 63.570 63.200 -0.092 0.000 1.176 37 S HN 0.548 nan 8.310 nan 0.000 0.520 38 W N 0.641 121.851 121.300 -0.150 0.000 2.702 38 W HA 0.743 5.403 4.660 -0.000 0.000 0.331 38 W C -0.261 176.107 176.519 -0.252 0.000 1.049 38 W CA -0.648 56.575 57.345 -0.203 0.000 1.230 38 W CB 1.320 30.700 29.460 -0.133 0.000 1.408 38 W HN 0.795 nan 8.180 nan 0.000 0.492 39 A N 1.876 124.547 122.820 -0.248 0.000 2.317 39 A HA 0.474 4.794 4.320 -0.000 0.000 0.327 39 A C -0.998 176.519 177.584 -0.113 0.000 1.178 39 A CA -0.768 51.114 52.037 -0.259 0.000 0.817 39 A CB 0.289 19.005 19.000 -0.474 0.000 1.189 39 A HN 0.770 nan 8.150 nan 0.000 0.489 40 H N 1.059 120.092 119.070 -0.061 0.000 2.928 40 H HA 0.309 4.865 4.556 0.000 0.000 0.338 40 H C 0.930 176.335 175.328 0.129 0.000 1.047 40 H CA 1.785 57.834 56.048 0.001 0.000 1.435 40 H CB 1.001 30.720 29.762 -0.072 0.000 1.428 40 H HN 0.607 nan 8.280 nan 0.000 0.590 41 T N 2.588 116.857 114.554 -0.474 0.000 3.048 41 T HA 0.232 4.582 4.350 -0.000 0.000 0.254 41 T C -0.453 174.062 174.700 -0.309 0.000 0.942 41 T CA 0.515 62.524 62.100 -0.151 0.000 0.931 41 T CB 0.122 69.083 68.868 0.155 0.000 1.220 41 T HN 0.601 nan 8.240 nan 0.000 0.503 42 c N 0.484 118.784 118.600 -0.500 0.000 3.241 42 c HA 0.829 5.399 4.570 -0.000 0.000 0.312 42 c C 0.795 174.876 174.090 -0.016 0.000 1.350 42 c CA -0.842 55.385 56.329 -0.170 0.000 1.415 42 c CB 1.285 43.736 42.510 -0.099 0.000 1.770 42 c HN 0.608 nan 8.230 nan 0.000 0.466 43 G N -0.132 108.765 108.800 0.162 0.000 2.535 43 G HA2 0.780 4.740 3.960 -0.000 0.000 0.303 43 G HA3 0.780 4.740 3.960 -0.000 0.000 0.303 43 G C -0.234 174.740 174.900 0.122 0.000 1.237 43 G CA 0.249 45.493 45.100 0.241 0.000 0.986 43 G HN 1.393 nan 8.290 nan 0.000 0.494 44 G N -2.244 106.638 108.800 0.138 0.000 2.495 44 G HA2 0.545 4.505 3.960 -0.000 0.000 0.294 44 G HA3 0.545 4.505 3.960 -0.000 0.000 0.294 44 G C -1.376 173.590 174.900 0.109 0.000 1.397 44 G CA -0.384 44.771 45.100 0.093 0.000 0.790 44 G HN 0.718 nan 8.290 nan 0.000 0.486 45 T N 0.593 115.204 114.554 0.096 0.000 2.848 45 T HA 0.469 4.819 4.350 -0.000 0.000 0.285 45 T C -0.567 174.203 174.700 0.117 0.000 0.995 45 T CA -0.371 61.795 62.100 0.110 0.000 0.970 45 T CB 1.762 70.683 68.868 0.089 0.000 0.976 45 T HN 0.557 nan 8.240 nan 0.000 0.441 46 L N 5.233 126.531 121.223 0.125 0.000 2.418 46 L HA 0.385 4.725 4.340 -0.000 0.000 0.274 46 L C 0.808 177.750 176.870 0.119 0.000 1.135 46 L CA 0.360 55.272 54.840 0.120 0.000 0.870 46 L CB -0.105 42.019 42.059 0.108 0.000 1.154 46 L HN 0.788 nan 8.230 nan 0.000 0.462 47 I N 0.566 121.214 120.570 0.129 0.000 4.403 47 I HA 0.468 4.638 4.170 -0.000 0.000 0.331 47 I C 0.458 176.641 176.117 0.111 0.000 1.327 47 I CA -0.436 60.927 61.300 0.105 0.000 1.175 47 I CB 0.313 38.361 38.000 0.081 0.000 1.165 47 I HN 0.489 nan 8.210 nan 0.000 0.413 48 R N 0.375 120.974 120.500 0.166 0.000 2.764 48 R HA 0.385 4.725 4.340 -0.000 0.000 0.270 48 R C 0.313 176.703 176.300 0.151 0.000 1.014 48 R CA -0.516 55.692 56.100 0.180 0.000 0.904 48 R CB 1.251 31.736 30.300 0.308 0.000 1.236 48 R HN -0.032 nan 8.270 nan 0.000 0.466 49 Q N 0.602 120.470 119.800 0.113 0.000 2.297 49 Q HA -0.146 4.194 4.340 -0.000 0.000 0.208 49 Q C 0.165 176.189 176.000 0.039 0.000 0.981 49 Q CA 1.574 57.417 55.803 0.067 0.000 0.876 49 Q CB 0.094 28.861 28.738 0.049 0.000 0.921 49 Q HN 0.429 nan 8.270 nan 0.000 0.446 50 N N -2.185 116.544 118.700 0.049 0.000 2.387 50 N HA 0.061 4.801 4.740 -0.000 0.000 0.259 50 N C -1.502 173.859 175.510 -0.248 0.000 1.369 50 N CA -0.151 52.835 53.050 -0.107 0.000 0.867 50 N CB -0.163 38.216 38.487 -0.180 0.000 1.341 50 N HN 0.036 nan 8.380 nan 0.000 0.495 51 W N 0.154 121.453 121.300 -0.002 0.000 3.129 51 W HA 0.616 5.276 4.660 -0.000 0.000 0.333 51 W C -1.026 175.498 176.519 0.009 0.000 1.141 51 W CA -0.715 56.627 57.345 -0.004 0.000 1.224 51 W CB 2.048 31.499 29.460 -0.016 0.000 1.393 51 W HN -0.286 nan 8.180 nan 0.000 0.499 52 V N 4.409 124.496 119.914 0.288 0.000 2.735 52 V HA 0.491 4.611 4.120 -0.000 0.000 0.310 52 V C -0.382 175.823 176.094 0.185 0.000 1.061 52 V CA -1.141 61.269 62.300 0.184 0.000 0.913 52 V CB 1.991 33.880 31.823 0.110 0.000 1.005 52 V HN 0.594 nan 8.190 nan 0.000 0.428 53 M N 4.075 123.756 119.600 0.135 0.000 2.205 53 M HA 0.668 5.148 4.480 -0.000 0.000 0.344 53 M C -0.460 175.878 176.300 0.063 0.000 1.085 53 M CA 0.389 55.754 55.300 0.107 0.000 1.001 53 M CB 1.511 34.168 32.600 0.094 0.000 1.626 53 M HN 0.850 nan 8.290 nan 0.000 0.442 54 T N 2.624 117.195 114.554 0.028 0.000 2.626 54 T HA 0.790 5.140 4.350 -0.000 0.000 0.299 54 T C -1.616 173.013 174.700 -0.117 0.000 1.181 54 T CA -0.374 61.706 62.100 -0.033 0.000 1.053 54 T CB 1.299 70.148 68.868 -0.032 0.000 1.566 54 T HN 0.814 nan 8.240 nan 0.000 0.486 55 A N 0.523 123.211 122.820 -0.219 0.000 2.327 55 A HA 0.737 5.057 4.320 -0.000 0.000 0.283 55 A C 1.495 178.792 177.584 -0.477 0.000 1.127 55 A CA 0.281 52.092 52.037 -0.377 0.000 0.810 55 A CB 0.331 19.011 19.000 -0.534 0.000 1.066 55 A HN 1.205 nan 8.150 nan 0.000 0.492 56 A N 1.316 123.753 122.820 -0.638 0.000 1.908 56 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 56 A C 1.834 179.010 177.584 -0.680 0.000 1.181 56 A CA 1.910 53.477 52.037 -0.784 0.000 0.627 56 A CB -1.144 17.004 19.000 -1.419 0.000 0.818 56 A HN 1.116 nan 8.150 nan 0.000 0.445 57 H N -1.766 116.876 119.070 -0.714 0.000 2.518 57 H HA -0.087 4.469 4.556 -0.000 0.000 0.289 57 H C 1.830 177.114 175.328 -0.073 0.000 1.051 57 H CA 1.352 57.299 56.048 -0.169 0.000 1.280 57 H CB -0.776 29.015 29.762 0.048 0.000 1.380 57 H HN 0.421 nan 8.280 nan 0.000 0.566 58 c N 1.485 119.807 118.600 -0.464 0.000 2.448 58 c HA -0.007 4.563 4.570 -0.000 0.000 0.280 58 c C 2.305 176.324 174.090 -0.118 0.000 1.398 58 c CA 0.852 57.021 56.329 -0.266 0.000 1.774 58 c CB -0.628 41.705 42.510 -0.296 0.000 1.888 58 c HN 0.691 nan 8.230 nan 0.000 0.519 59 V N -3.508 116.346 119.914 -0.100 0.000 3.070 59 V HA 0.275 4.395 4.120 -0.000 0.000 0.345 59 V C 0.893 176.998 176.094 0.017 0.000 1.403 59 V CA 0.252 62.530 62.300 -0.036 0.000 1.155 59 V CB -0.506 31.302 31.823 -0.024 0.000 1.140 59 V HN 0.163 nan 8.190 nan 0.000 0.505 60 D N 1.173 121.609 120.400 0.060 0.000 2.123 60 D HA -0.087 4.553 4.640 -0.000 0.000 0.196 60 D C 1.306 177.645 176.300 0.065 0.000 0.992 60 D CA 1.129 55.203 54.000 0.125 0.000 0.833 60 D CB 0.076 40.996 40.800 0.200 0.000 0.954 60 D HN 0.327 nan 8.370 nan 0.000 0.455 61 R N 1.689 122.199 120.500 0.016 0.000 2.438 61 R HA 0.068 4.408 4.340 -0.000 0.000 0.287 61 R C 0.048 176.338 176.300 -0.017 0.000 1.077 61 R CA 0.097 56.185 56.100 -0.020 0.000 1.034 61 R CB 0.490 30.736 30.300 -0.089 0.000 0.993 61 R HN 0.178 nan 8.270 nan 0.000 0.459 62 E N 5.043 125.240 120.200 -0.004 0.000 2.148 62 E HA 0.083 4.433 4.350 -0.000 0.000 0.308 62 E C -0.087 176.516 176.600 0.005 0.000 1.278 62 E CA 0.020 56.425 56.400 0.009 0.000 1.368 62 E CB 0.030 29.740 29.700 0.017 0.000 1.229 62 E HN 0.270 nan 8.360 nan 0.000 0.494 63 L N 0.076 121.300 121.223 0.001 0.000 2.416 63 L HA 0.354 4.694 4.340 -0.000 0.000 0.263 63 L C 0.953 177.868 176.870 0.076 0.000 1.065 63 L CA -0.779 54.077 54.840 0.027 0.000 0.798 63 L CB 0.928 42.985 42.059 -0.004 0.000 1.267 63 L HN 0.031 nan 8.230 nan 0.000 0.467 64 T N 0.144 114.762 114.554 0.108 0.000 2.816 64 T HA 0.598 4.948 4.350 -0.000 0.000 0.282 64 T C -0.340 174.541 174.700 0.303 0.000 0.993 64 T CA -0.430 61.765 62.100 0.158 0.000 0.994 64 T CB 0.975 69.898 68.868 0.092 0.000 1.025 64 T HN 0.713 nan 8.240 nan 0.000 0.529 65 R N -1.393 119.165 120.500 0.097 0.000 2.765 65 R HA 0.606 4.946 4.340 -0.000 0.000 0.277 65 R C -2.529 173.708 176.300 -0.105 0.000 1.028 65 R CA -0.864 55.142 56.100 -0.157 0.000 0.860 65 R CB 0.579 30.473 30.300 -0.676 0.000 1.270 65 R HN 0.399 nan 8.270 nan 0.000 0.484 66 V N 2.040 121.889 119.914 -0.108 0.000 2.495 66 V HA 0.510 4.630 4.120 -0.000 0.000 0.298 66 V C -0.697 175.337 176.094 -0.100 0.000 1.031 66 V CA -0.673 61.585 62.300 -0.069 0.000 0.871 66 V CB 1.963 33.764 31.823 -0.038 0.000 0.988 66 V HN 0.548 nan 8.190 nan 0.000 0.432 67 V N 6.016 125.867 119.914 -0.105 0.000 2.384 67 V HA 0.567 4.687 4.120 -0.000 0.000 0.287 67 V C -0.082 175.938 176.094 -0.123 0.000 1.020 67 V CA -0.629 61.553 62.300 -0.198 0.000 0.850 67 V CB 1.663 33.341 31.823 -0.242 0.000 0.987 67 V HN 0.717 nan 8.190 nan 0.000 0.436 68 V N 1.536 121.364 119.914 -0.144 0.000 2.769 68 V HA 1.001 5.121 4.120 -0.000 0.000 0.312 68 V C 0.913 176.972 176.094 -0.058 0.000 1.058 68 V CA 0.056 62.333 62.300 -0.039 0.000 0.952 68 V CB 1.114 32.932 31.823 -0.009 0.000 1.019 68 V HN 1.542 nan 8.190 nan 0.000 0.445 69 G N 1.515 110.344 108.800 0.049 0.000 2.176 69 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.252 69 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.252 69 G C -0.077 174.839 174.900 0.026 0.000 1.024 69 G CA 0.610 45.743 45.100 0.055 0.000 0.755 69 G HN 1.429 nan 8.290 nan 0.000 0.507 70 E N -0.978 119.287 120.200 0.108 0.000 2.249 70 E HA 0.675 5.025 4.350 -0.000 0.000 0.280 70 E C 0.773 177.626 176.600 0.423 0.000 1.016 70 E CA -0.615 55.865 56.400 0.134 0.000 0.830 70 E CB 0.792 30.478 29.700 -0.024 0.000 1.081 70 E HN 0.408 nan 8.360 nan 0.000 0.395 71 H N 2.593 121.812 119.070 0.249 0.000 2.312 71 H HA 0.324 4.880 4.556 -0.000 0.000 0.215 71 H C -0.581 174.984 175.328 0.394 0.000 0.870 71 H CA -0.043 56.212 56.048 0.346 0.000 0.982 71 H CB 0.553 30.409 29.762 0.156 0.000 1.330 71 H HN 0.400 nan 8.280 nan 0.000 0.399 72 N N 1.159 119.984 118.700 0.207 0.000 2.417 72 N HA 0.111 4.851 4.740 -0.000 0.000 0.274 72 N C 0.630 176.134 175.510 -0.009 0.000 0.987 72 N CA -0.127 52.984 53.050 0.102 0.000 0.912 72 N CB 1.316 39.865 38.487 0.105 0.000 1.177 72 N HN 0.371 nan 8.380 nan 0.000 0.490 73 L N 2.410 123.566 121.223 -0.112 0.000 2.141 73 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 73 L C 1.072 177.883 176.870 -0.097 0.000 1.094 73 L CA 0.944 55.643 54.840 -0.234 0.000 0.763 73 L CB -0.085 41.768 42.059 -0.343 0.000 0.908 73 L HN 0.614 nan 8.230 nan 0.000 0.437 74 N N -1.135 117.540 118.700 -0.042 0.000 2.275 74 N HA 0.133 4.873 4.740 -0.000 0.000 0.236 74 N C -0.251 175.262 175.510 0.004 0.000 1.154 74 N CA -0.070 52.971 53.050 -0.015 0.000 0.866 74 N CB 1.160 39.642 38.487 -0.008 0.000 1.093 74 N HN 0.381 nan 8.380 nan 0.000 0.515 75 Q N 0.709 120.516 119.800 0.012 0.000 2.379 75 Q HA 0.220 4.560 4.340 -0.000 0.000 0.278 75 Q C -1.500 174.517 176.000 0.028 0.000 1.068 75 Q CA -0.866 54.951 55.803 0.023 0.000 0.816 75 Q CB 2.229 30.986 28.738 0.031 0.000 1.387 75 Q HN 0.067 nan 8.270 nan 0.000 0.413 76 N N 1.174 119.889 118.700 0.026 0.000 2.431 76 N HA -0.011 4.729 4.740 -0.000 0.000 0.265 76 N C -0.284 175.232 175.510 0.011 0.000 1.184 76 N CA 0.598 53.664 53.050 0.026 0.000 0.943 76 N CB 0.645 39.146 38.487 0.023 0.000 1.080 76 N HN 0.509 nan 8.380 nan 0.000 0.477 77 D N 2.914 123.312 120.400 -0.004 0.000 2.327 77 D HA 0.104 4.744 4.640 -0.000 0.000 0.205 77 D C 1.015 177.260 176.300 -0.092 0.000 0.989 77 D CA 0.954 54.931 54.000 -0.039 0.000 0.873 77 D CB 0.098 40.874 40.800 -0.040 0.000 0.955 77 D HN 0.828 nan 8.370 nan 0.000 0.515 78 G N 1.034 109.790 108.800 -0.073 0.000 2.157 78 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.248 78 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.248 78 G C 1.023 175.845 174.900 -0.129 0.000 0.979 78 G CA 1.082 46.135 45.100 -0.078 0.000 0.650 78 G HN 0.411 nan 8.290 nan 0.000 0.529 79 T N -2.409 112.032 114.554 -0.190 0.000 3.058 79 T HA 0.459 4.808 4.350 -0.000 0.000 0.278 79 T C 0.426 175.021 174.700 -0.176 0.000 0.974 79 T CA 0.514 62.465 62.100 -0.249 0.000 0.893 79 T CB 0.885 69.390 68.868 -0.605 0.000 1.138 79 T HN 0.302 nan 8.240 nan 0.000 0.529 80 E N 2.099 122.188 120.200 -0.186 0.000 2.415 80 E HA 0.380 4.730 4.350 -0.000 0.000 0.262 80 E C -0.235 176.155 176.600 -0.350 0.000 1.038 80 E CA 0.348 56.548 56.400 -0.333 0.000 0.921 80 E CB 0.418 29.825 29.700 -0.487 0.000 0.950 80 E HN 0.474 nan 8.360 nan 0.000 0.438 81 Q N 1.586 121.131 119.800 -0.426 0.000 2.337 81 Q HA 0.384 4.724 4.340 -0.000 0.000 0.270 81 Q C -1.344 174.382 176.000 -0.456 0.000 1.043 81 Q CA -0.686 54.923 55.803 -0.323 0.000 0.794 81 Q CB 1.585 30.243 28.738 -0.133 0.000 1.281 81 Q HN 0.501 nan 8.270 nan 0.000 0.446 82 Y N 0.714 120.954 120.300 -0.101 0.000 2.334 82 Y HA 0.584 5.134 4.550 -0.000 0.000 0.336 82 Y C -0.333 175.481 175.900 -0.144 0.000 0.960 82 Y CA -0.878 57.127 58.100 -0.158 0.000 1.164 82 Y CB 1.569 39.903 38.460 -0.210 0.000 1.155 82 Y HN 0.312 nan 8.280 nan 0.000 0.478 83 V N 2.787 122.682 119.914 -0.032 0.000 2.789 83 V HA 0.798 4.918 4.120 -0.000 0.000 0.311 83 V C 0.094 176.140 176.094 -0.080 0.000 1.073 83 V CA -0.657 61.612 62.300 -0.051 0.000 0.921 83 V CB 2.019 33.809 31.823 -0.055 0.000 1.009 83 V HN 0.904 nan 8.190 nan 0.000 0.426 84 G N 3.715 112.475 108.800 -0.066 0.000 2.539 84 G HA2 0.476 4.436 3.960 -0.000 0.000 0.258 84 G HA3 0.476 4.436 3.960 -0.000 0.000 0.258 84 G C -0.621 174.248 174.900 -0.051 0.000 1.202 84 G CA -0.318 44.752 45.100 -0.050 0.000 0.851 84 G HN 0.749 nan 8.290 nan 0.000 0.556 85 V N 1.310 121.208 119.914 -0.026 0.000 2.406 85 V HA 0.185 4.305 4.120 -0.000 0.000 0.272 85 V C 1.049 177.120 176.094 -0.039 0.000 1.043 85 V CA -0.156 62.120 62.300 -0.039 0.000 0.915 85 V CB 1.299 33.119 31.823 -0.006 0.000 0.988 85 V HN 0.981 nan 8.190 nan 0.000 0.466 86 Q N 4.002 123.751 119.800 -0.084 0.000 2.396 86 Q HA 0.203 4.543 4.340 -0.000 0.000 0.220 86 Q C 0.565 176.525 176.000 -0.066 0.000 0.900 86 Q CA 0.565 56.323 55.803 -0.075 0.000 0.925 86 Q CB 0.639 29.313 28.738 -0.107 0.000 1.065 86 Q HN 0.591 nan 8.270 nan 0.000 0.535 87 K N 0.616 120.961 120.400 -0.091 0.000 2.543 87 K HA 0.387 4.707 4.320 -0.000 0.000 0.255 87 K C -1.846 174.748 176.600 -0.011 0.000 0.934 87 K CA -0.535 55.725 56.287 -0.046 0.000 0.810 87 K CB 1.656 34.125 32.500 -0.052 0.000 1.315 87 K HN 0.097 nan 8.250 nan 0.000 0.433 88 I N 3.261 123.857 120.570 0.042 0.000 2.389 88 I HA 0.290 4.460 4.170 -0.000 0.000 0.288 88 I C -0.568 175.622 176.117 0.122 0.000 0.999 88 I CA -0.989 60.360 61.300 0.081 0.000 1.129 88 I CB 2.038 40.077 38.000 0.065 0.000 1.288 88 I HN 0.130 nan 8.210 nan 0.000 0.444 89 V N 7.345 127.365 119.914 0.177 0.000 2.326 89 V HA 0.318 4.438 4.120 -0.000 0.000 0.281 89 V C -0.077 176.184 176.094 0.278 0.000 1.015 89 V CA -0.704 61.716 62.300 0.200 0.000 0.823 89 V CB 1.623 33.546 31.823 0.168 0.000 1.009 89 V HN 0.509 nan 8.190 nan 0.000 0.436 90 V N 4.300 124.360 119.914 0.243 0.000 2.716 90 V HA 0.522 4.642 4.120 -0.000 0.000 0.304 90 V C 0.380 176.645 176.094 0.285 0.000 1.053 90 V CA -0.530 61.905 62.300 0.226 0.000 0.984 90 V CB 1.530 33.437 31.823 0.139 0.000 1.021 90 V HN 0.885 nan 8.190 nan 0.000 0.467 91 H N 6.383 125.462 119.070 0.015 0.000 3.070 91 H HA 0.164 4.720 4.556 -0.000 0.000 0.313 91 H C -1.925 173.412 175.328 0.016 0.000 0.997 91 H CA -0.650 55.272 56.048 -0.210 0.000 1.438 91 H CB 1.742 31.193 29.762 -0.518 0.000 1.455 91 H HN 0.581 nan 8.280 nan 0.000 0.575 92 P HA -0.109 nan 4.420 nan 0.000 0.228 92 P C 0.399 177.816 177.300 0.196 0.000 1.151 92 P CA 0.977 64.100 63.100 0.038 0.000 0.770 92 P CB 0.079 31.699 31.700 -0.133 0.000 0.786 93 Y N -2.669 117.758 120.300 0.211 0.000 2.457 93 Y HA 0.141 4.691 4.550 -0.000 0.000 0.263 93 Y C 0.932 176.785 175.900 -0.077 0.000 1.164 93 Y CA -1.572 56.433 58.100 -0.157 0.000 1.274 93 Y CB -0.736 37.227 38.460 -0.829 0.000 1.097 93 Y HN 0.083 nan 8.280 nan 0.000 0.523 94 W N 2.758 124.128 121.300 0.117 0.000 2.216 94 W HA 0.186 4.847 4.660 0.000 0.000 0.326 94 W C -0.641 175.924 176.519 0.076 0.000 1.319 94 W CA 0.089 57.498 57.345 0.106 0.000 1.213 94 W CB 0.738 30.257 29.460 0.099 0.000 1.171 94 W HN 0.049 nan 8.180 nan 0.000 0.557 95 N N 3.691 121.793 118.700 -0.996 0.000 2.504 95 N HA 0.111 4.851 4.740 -0.000 0.000 0.280 95 N C 0.539 175.280 175.510 -1.282 0.000 1.052 95 N CA -0.245 52.265 53.050 -0.900 0.000 0.887 95 N CB 1.332 39.557 38.487 -0.436 0.000 1.323 95 N HN 0.384 nan 8.380 nan 0.000 0.509 96 T N 0.398 114.380 114.554 -0.954 0.000 2.822 96 T HA -0.121 4.229 4.350 -0.000 0.000 0.270 96 T C 0.403 174.900 174.700 -0.338 0.000 1.064 96 T CA 1.222 63.033 62.100 -0.480 0.000 1.131 96 T CB 0.014 68.850 68.868 -0.052 0.000 0.858 96 T HN 0.504 nan 8.240 nan 0.000 0.483 97 D N 0.745 120.950 120.400 -0.325 0.000 2.328 97 D HA 0.205 4.845 4.640 -0.000 0.000 0.226 97 D C 0.408 176.564 176.300 -0.240 0.000 1.066 97 D CA 0.264 54.134 54.000 -0.216 0.000 0.861 97 D CB 0.272 40.978 40.800 -0.157 0.000 0.912 97 D HN 0.371 nan 8.370 nan 0.000 0.521 98 D N -1.757 118.432 120.400 -0.350 0.000 2.921 98 D HA 0.497 5.137 4.640 -0.000 0.000 0.329 98 D C 0.015 176.139 176.300 -0.294 0.000 1.293 98 D CA 0.307 54.140 54.000 -0.278 0.000 0.964 98 D CB 1.115 41.784 40.800 -0.218 0.000 1.435 98 D HN -0.142 nan 8.370 nan 0.000 0.548 99 A N -1.213 121.591 122.820 -0.027 0.000 3.688 99 A HA 0.289 4.609 4.320 -0.000 0.000 0.233 99 A C 1.441 179.043 177.584 0.030 0.000 0.905 99 A CA 1.426 53.475 52.037 0.020 0.000 1.744 99 A CB -2.235 16.779 19.000 0.024 0.000 0.863 99 A HN 2.031 nan 8.150 nan 0.000 0.743 100 G N -2.761 106.086 108.800 0.078 0.000 2.548 100 G HA2 0.258 4.218 3.960 -0.000 0.000 0.208 100 G HA3 0.258 4.218 3.960 -0.000 0.000 0.208 100 G C 0.330 175.322 174.900 0.153 0.000 1.308 100 G CA 0.593 45.684 45.100 -0.014 0.000 0.924 100 G HN 1.922 nan 8.290 nan 0.000 0.540 101 Y N -1.722 118.632 120.300 0.089 0.000 4.490 101 Y HA -0.162 4.388 4.550 0.000 0.000 0.233 101 Y C 0.916 176.760 175.900 -0.095 0.000 1.101 101 Y CA 0.961 58.966 58.100 -0.158 0.000 2.010 101 Y CB -1.816 36.570 38.460 -0.124 0.000 1.622 101 Y HN 0.766 nan 8.280 nan 0.000 0.675 102 D N 1.761 122.169 120.400 0.013 0.000 2.545 102 D HA 0.418 5.058 4.640 -0.000 0.000 0.227 102 D C -0.026 176.033 176.300 -0.403 0.000 1.150 102 D CA 0.531 54.333 54.000 -0.330 0.000 1.046 102 D CB -0.401 40.338 40.800 -0.102 0.000 1.098 102 D HN 0.480 nan 8.370 nan 0.000 0.502 103 I N 0.719 121.022 120.570 -0.446 0.000 2.775 103 I HA 0.621 4.791 4.170 -0.000 0.000 0.295 103 I C -1.868 174.123 176.117 -0.209 0.000 1.287 103 I CA -0.555 60.534 61.300 -0.351 0.000 1.029 103 I CB 1.709 39.423 38.000 -0.475 0.000 1.282 103 I HN 0.210 nan 8.210 nan 0.000 0.426 104 A N 7.135 129.927 122.820 -0.047 0.000 2.587 104 A HA 0.867 5.187 4.320 -0.000 0.000 0.293 104 A C -2.087 175.623 177.584 0.210 0.000 1.087 104 A CA -0.574 51.537 52.037 0.125 0.000 0.692 104 A CB 1.849 20.852 19.000 0.004 0.000 1.291 104 A HN 0.617 nan 8.150 nan 0.000 0.407 105 L N 1.190 122.581 121.223 0.280 0.000 2.365 105 L HA 0.600 4.940 4.340 -0.000 0.000 0.273 105 L C -1.045 176.022 176.870 0.328 0.000 1.000 105 L CA -0.453 54.555 54.840 0.280 0.000 0.819 105 L CB 1.779 43.941 42.059 0.171 0.000 1.284 105 L HN 0.585 nan 8.230 nan 0.000 0.418 106 L N 3.017 124.423 121.223 0.304 0.000 2.333 106 L HA 0.578 4.918 4.340 -0.000 0.000 0.280 106 L C -0.242 176.576 176.870 -0.087 0.000 1.004 106 L CA -0.595 54.319 54.840 0.124 0.000 0.820 106 L CB 1.945 44.037 42.059 0.055 0.000 1.247 106 L HN 0.565 nan 8.230 nan 0.000 0.416 107 R N 3.074 123.299 120.500 -0.459 0.000 2.254 107 R HA 0.581 4.921 4.340 -0.000 0.000 0.318 107 R C -0.858 175.163 176.300 -0.465 0.000 1.031 107 R CA -0.398 55.133 56.100 -0.949 0.000 0.905 107 R CB 0.772 30.348 30.300 -1.207 0.000 1.050 107 R HN 0.566 nan 8.270 nan 0.000 0.456 108 L N 3.833 124.811 121.223 -0.409 0.000 2.375 108 L HA 0.347 4.687 4.340 -0.000 0.000 0.271 108 L C 1.374 178.125 176.870 -0.197 0.000 1.107 108 L CA -0.448 54.258 54.840 -0.224 0.000 0.806 108 L CB 1.467 43.431 42.059 -0.157 0.000 1.146 108 L HN 0.846 nan 8.230 nan 0.000 0.447 109 A N 1.756 124.500 122.820 -0.126 0.000 2.019 109 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 109 A C 0.911 178.445 177.584 -0.084 0.000 1.164 109 A CA 1.251 53.231 52.037 -0.096 0.000 0.644 109 A CB -0.092 18.872 19.000 -0.059 0.000 0.805 109 A HN 0.793 nan 8.150 nan 0.000 0.449 110 Q N -0.679 119.073 119.800 -0.079 0.000 2.423 110 Q HA 0.466 4.806 4.340 -0.000 0.000 0.278 110 Q C -1.280 174.682 176.000 -0.063 0.000 1.097 110 Q CA -0.500 55.267 55.803 -0.059 0.000 0.809 110 Q CB 2.071 30.787 28.738 -0.038 0.000 1.391 110 Q HN 0.257 nan 8.270 nan 0.000 0.428 111 S N 1.385 117.058 115.700 -0.046 0.000 2.528 111 S HA 0.233 4.703 4.470 -0.000 0.000 0.277 111 S C 0.149 174.739 174.600 -0.017 0.000 1.297 111 S CA -0.592 57.590 58.200 -0.030 0.000 1.052 111 S CB 0.386 63.578 63.200 -0.014 0.000 0.917 111 S HN 0.414 nan 8.310 nan 0.000 0.492 112 V N 2.742 122.649 119.914 -0.011 0.000 3.083 112 V HA 0.549 4.669 4.120 -0.000 0.000 0.306 112 V C 0.396 176.494 176.094 0.006 0.000 1.077 112 V CA -0.634 61.662 62.300 -0.006 0.000 1.073 112 V CB 0.705 32.526 31.823 -0.004 0.000 1.081 112 V HN 0.677 nan 8.190 nan 0.000 0.474 113 T N 3.982 118.540 114.554 0.007 0.000 2.767 113 T HA 0.572 4.922 4.350 -0.000 0.000 0.288 113 T C -0.396 174.318 174.700 0.023 0.000 0.963 113 T CA -0.177 61.932 62.100 0.014 0.000 1.019 113 T CB 0.819 69.696 68.868 0.014 0.000 0.923 113 T HN 0.486 nan 8.240 nan 0.000 0.468 114 L N 5.212 126.448 121.223 0.023 0.000 2.349 114 L HA 0.500 4.840 4.340 -0.000 0.000 0.275 114 L C 0.565 177.446 176.870 0.018 0.000 1.115 114 L CA 0.224 55.078 54.840 0.024 0.000 0.820 114 L CB 0.399 42.470 42.059 0.020 0.000 1.135 114 L HN 0.891 nan 8.230 nan 0.000 0.445 115 N N -1.069 117.641 118.700 0.016 0.000 3.517 115 N HA 0.163 4.903 4.740 -0.000 0.000 0.329 115 N C 0.291 175.753 175.510 -0.080 0.000 1.569 115 N CA -0.076 52.966 53.050 -0.014 0.000 0.852 115 N CB 0.118 38.625 38.487 0.032 0.000 1.955 115 N HN 0.176 nan 8.380 nan 0.000 0.555 116 S N -1.784 113.785 115.700 -0.219 0.000 2.447 116 S HA -0.058 4.412 4.470 -0.000 0.000 0.233 116 S C 0.470 174.805 174.600 -0.442 0.000 1.006 116 S CA 0.713 58.674 58.200 -0.399 0.000 0.957 116 S CB -0.682 62.153 63.200 -0.609 0.000 0.773 116 S HN 0.530 nan 8.310 nan 0.000 0.507 117 Y N 0.660 120.950 120.300 -0.018 0.000 2.458 117 Y HA 0.501 5.051 4.550 -0.000 0.000 0.254 117 Y C 0.271 176.181 175.900 0.017 0.000 1.120 117 Y CA -0.470 57.627 58.100 -0.006 0.000 1.282 117 Y CB 0.577 39.034 38.460 -0.006 0.000 1.109 117 Y HN 0.100 nan 8.280 nan 0.000 0.526 118 V N 2.147 122.135 119.914 0.122 0.000 2.419 118 V HA 0.421 4.541 4.120 -0.000 0.000 0.287 118 V C -0.686 175.443 176.094 0.058 0.000 1.017 118 V CA -0.761 61.596 62.300 0.094 0.000 0.844 118 V CB 1.282 33.154 31.823 0.082 0.000 1.011 118 V HN 0.015 nan 8.190 nan 0.000 0.429 119 Q N 3.292 123.132 119.800 0.066 0.000 2.416 119 Q HA 0.590 4.930 4.340 -0.000 0.000 0.281 119 Q C -1.002 175.045 176.000 0.079 0.000 1.067 119 Q CA -0.806 55.030 55.803 0.055 0.000 0.809 119 Q CB 3.350 32.109 28.738 0.035 0.000 1.418 119 Q HN 0.586 nan 8.270 nan 0.000 0.411 120 L N 1.000 122.266 121.223 0.072 0.000 2.416 120 L HA 0.319 4.659 4.340 -0.000 0.000 0.272 120 L C 1.066 177.996 176.870 0.100 0.000 1.161 120 L CA -0.216 54.675 54.840 0.084 0.000 0.845 120 L CB 0.161 42.262 42.059 0.070 0.000 1.119 120 L HN 0.668 nan 8.230 nan 0.000 0.464 121 G N 2.467 111.337 108.800 0.117 0.000 2.483 121 G HA2 0.383 4.343 3.960 -0.000 0.000 0.248 121 G HA3 0.383 4.343 3.960 -0.000 0.000 0.248 121 G C -0.275 174.690 174.900 0.109 0.000 1.248 121 G CA -0.461 44.722 45.100 0.138 0.000 0.838 121 G HN 0.358 nan 8.290 nan 0.000 0.566 122 V N 2.945 122.933 119.914 0.123 0.000 2.432 122 V HA 0.289 4.409 4.120 -0.000 0.000 0.275 122 V C 0.510 176.641 176.094 0.061 0.000 1.043 122 V CA -0.436 61.918 62.300 0.090 0.000 0.925 122 V CB 0.967 32.852 31.823 0.105 0.000 0.985 122 V HN 0.472 nan 8.190 nan 0.000 0.466 123 L N 7.077 128.312 121.223 0.021 0.000 2.325 123 L HA 0.520 4.860 4.340 -0.000 0.000 0.279 123 L C -1.820 175.007 176.870 -0.071 0.000 1.054 123 L CA -1.682 53.142 54.840 -0.027 0.000 0.804 123 L CB 1.741 43.793 42.059 -0.011 0.000 1.200 123 L HN 0.461 nan 8.230 nan 0.000 0.436 124 P HA 0.159 nan 4.420 nan 0.000 0.273 124 P C -0.705 176.539 177.300 -0.094 0.000 1.250 124 P CA -0.669 62.305 63.100 -0.211 0.000 0.793 124 P CB 0.690 32.067 31.700 -0.539 0.000 1.011 125 R N 0.330 120.801 120.500 -0.048 0.000 2.539 125 R HA 0.457 4.797 4.340 -0.000 0.000 0.275 125 R C 0.004 176.291 176.300 -0.022 0.000 1.077 125 R CA -0.332 55.755 56.100 -0.022 0.000 1.097 125 R CB -0.627 29.670 30.300 -0.005 0.000 1.018 125 R HN 0.626 nan 8.270 nan 0.000 0.483 126 A N 1.831 124.642 122.820 -0.014 0.000 2.584 126 A HA 0.336 4.656 4.320 -0.000 0.000 0.239 126 A C 1.340 178.914 177.584 -0.016 0.000 1.043 126 A CA 1.057 53.086 52.037 -0.013 0.000 0.756 126 A CB -0.770 18.226 19.000 -0.007 0.000 0.963 126 A HN 1.079 nan 8.150 nan 0.000 0.511 127 G N 2.007 110.791 108.800 -0.026 0.000 2.179 127 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 127 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 127 G C 0.459 175.352 174.900 -0.011 0.000 0.977 127 G CA 0.584 45.667 45.100 -0.028 0.000 0.641 127 G HN 1.373 nan 8.290 nan 0.000 0.533 128 T N 2.409 116.968 114.554 0.009 0.000 2.853 128 T HA 0.488 4.838 4.350 -0.000 0.000 0.298 128 T C 0.473 175.213 174.700 0.068 0.000 0.978 128 T CA 0.332 62.461 62.100 0.047 0.000 1.152 128 T CB 1.196 70.117 68.868 0.088 0.000 0.914 128 T HN 0.257 nan 8.240 nan 0.000 0.539 129 I N 3.822 124.417 120.570 0.043 0.000 2.474 129 I HA 0.388 4.558 4.170 -0.000 0.000 0.294 129 I C 0.128 176.247 176.117 0.003 0.000 1.005 129 I CA -0.853 60.461 61.300 0.023 0.000 1.113 129 I CB 1.675 39.673 38.000 -0.004 0.000 1.289 129 I HN 0.489 nan 8.210 nan 0.000 0.436 130 L N 4.149 125.355 121.223 -0.028 0.000 2.357 130 L HA 0.550 4.890 4.340 -0.000 0.000 0.273 130 L C 0.833 177.670 176.870 -0.055 0.000 1.080 130 L CA -0.519 54.273 54.840 -0.080 0.000 0.803 130 L CB 1.425 43.384 42.059 -0.165 0.000 1.174 130 L HN 0.712 nan 8.230 nan 0.000 0.443 131 A N 2.279 125.066 122.820 -0.055 0.000 2.448 131 A HA 0.065 4.385 4.320 -0.000 0.000 0.239 131 A C 0.104 177.661 177.584 -0.046 0.000 1.080 131 A CA -0.250 51.764 52.037 -0.040 0.000 0.779 131 A CB -0.078 18.901 19.000 -0.034 0.000 1.026 131 A HN 0.795 nan 8.150 nan 0.000 0.499 132 N N 0.536 119.215 118.700 -0.035 0.000 2.412 132 N HA -0.009 4.731 4.740 -0.000 0.000 0.254 132 N C 0.464 175.950 175.510 -0.041 0.000 1.232 132 N CA 1.410 54.436 53.050 -0.040 0.000 0.880 132 N CB -0.064 38.402 38.487 -0.035 0.000 1.076 132 N HN 0.744 nan 8.380 nan 0.000 0.458 133 N N 0.321 118.991 118.700 -0.051 0.000 2.818 133 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 133 N C -1.328 174.149 175.510 -0.054 0.000 1.108 133 N CA 0.873 53.894 53.050 -0.048 0.000 0.745 133 N CB -1.285 37.191 38.487 -0.019 0.000 1.104 133 N HN 0.433 nan 8.380 nan 0.000 0.557 134 S N 0.978 116.630 115.700 -0.080 0.000 2.576 134 S HA 0.306 4.776 4.470 -0.000 0.000 0.276 134 S C -2.262 172.277 174.600 -0.102 0.000 1.339 134 S CA -0.606 57.543 58.200 -0.084 0.000 1.039 134 S CB 0.954 64.082 63.200 -0.121 0.000 0.902 134 S HN 0.172 nan 8.310 nan 0.000 0.516 135 P HA 0.340 nan 4.420 nan 0.000 0.281 135 P C -1.066 176.234 177.300 0.001 0.000 1.286 135 P CA -0.239 62.886 63.100 0.040 0.000 0.772 135 P CB -0.097 31.723 31.700 0.199 0.000 0.862 136 c N 3.997 122.495 118.600 -0.169 0.000 2.994 136 c HA 0.582 5.152 4.570 -0.000 0.000 0.304 136 c C -0.701 173.267 174.090 -0.204 0.000 1.273 136 c CA -0.459 55.820 56.329 -0.082 0.000 1.537 136 c CB 1.372 43.768 42.510 -0.191 0.000 2.001 136 c HN 0.488 nan 8.230 nan 0.000 0.471 137 Y N 0.924 121.259 120.300 0.059 0.000 2.409 137 Y HA 0.664 5.214 4.550 -0.000 0.000 0.343 137 Y C 0.059 175.881 175.900 -0.129 0.000 0.973 137 Y CA -0.554 57.535 58.100 -0.019 0.000 1.064 137 Y CB 1.328 39.742 38.460 -0.075 0.000 1.207 137 Y HN 0.625 nan 8.280 nan 0.000 0.452 138 I N 3.708 124.308 120.570 0.050 0.000 2.392 138 I HA 0.534 4.704 4.170 -0.000 0.000 0.295 138 I C -0.551 175.527 176.117 -0.064 0.000 0.985 138 I CA -0.220 61.085 61.300 0.008 0.000 1.221 138 I CB 1.013 39.092 38.000 0.132 0.000 1.366 138 I HN 0.779 nan 8.210 nan 0.000 0.467 139 T N 2.817 117.286 114.554 -0.142 0.000 2.908 139 T HA 0.953 5.303 4.350 -0.000 0.000 0.290 139 T C -0.281 174.319 174.700 -0.166 0.000 1.034 139 T CA -0.677 61.289 62.100 -0.224 0.000 1.010 139 T CB 1.940 70.575 68.868 -0.389 0.000 1.068 139 T HN 1.031 nan 8.240 nan 0.000 0.481 140 G N -0.341 108.302 108.800 -0.261 0.000 2.325 140 G HA2 0.351 4.311 3.960 -0.000 0.000 0.297 140 G HA3 0.351 4.311 3.960 -0.000 0.000 0.297 140 G C -1.102 173.630 174.900 -0.280 0.000 1.448 140 G CA -0.882 44.097 45.100 -0.201 0.000 0.838 140 G HN 0.673 nan 8.290 nan 0.000 0.579 141 W N 1.169 122.433 121.300 -0.060 0.000 3.223 141 W HA 0.362 5.022 4.660 -0.000 0.000 0.389 141 W C 1.156 177.609 176.519 -0.110 0.000 1.118 141 W CA 0.009 57.248 57.345 -0.178 0.000 1.902 141 W CB 0.791 29.970 29.460 -0.469 0.000 1.094 141 W HN 0.812 nan 8.180 nan 0.000 0.666 142 G N 0.740 109.639 108.800 0.165 0.000 2.653 142 G HA2 0.302 4.262 3.960 -0.000 0.000 0.265 142 G HA3 0.302 4.262 3.960 -0.000 0.000 0.265 142 G C 0.017 174.986 174.900 0.115 0.000 1.237 142 G CA -0.750 44.452 45.100 0.169 0.000 0.946 142 G HN -0.050 nan 8.290 nan 0.000 0.522 143 L N 0.299 121.589 121.223 0.111 0.000 2.615 143 L HA -0.020 4.320 4.340 -0.000 0.000 0.284 143 L C 2.053 178.963 176.870 0.067 0.000 1.237 143 L CA 0.496 55.387 54.840 0.086 0.000 0.905 143 L CB 0.443 42.551 42.059 0.082 0.000 1.149 143 L HN 0.813 nan 8.230 nan 0.000 0.499 144 T N -0.073 114.515 114.554 0.057 0.000 3.100 144 T HA 0.142 4.492 4.350 -0.000 0.000 0.253 144 T C 0.901 175.627 174.700 0.044 0.000 1.118 144 T CA 0.080 62.208 62.100 0.047 0.000 1.058 144 T CB 0.341 69.234 68.868 0.042 0.000 0.953 144 T HN 0.503 nan 8.240 nan 0.000 0.515 148 N N 0.205 118.931 118.700 0.042 0.000 2.741 148 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 148 N C 0.912 176.446 175.510 0.040 0.000 1.112 148 N CA 1.089 54.163 53.050 0.040 0.000 0.750 148 N CB -0.520 37.986 38.487 0.032 0.000 1.119 148 N HN 0.818 nan 8.380 nan 0.000 0.561 149 G N -0.397 108.430 108.800 0.045 0.000 3.137 149 G HA2 0.403 4.363 3.960 -0.000 0.000 0.163 149 G HA3 0.403 4.363 3.960 -0.000 0.000 0.163 149 G C -0.304 174.626 174.900 0.050 0.000 1.602 149 G CA 0.111 45.237 45.100 0.044 0.000 1.067 149 G HN 0.169 nan 8.290 nan 0.000 0.568 150 Q N -1.104 118.728 119.800 0.053 0.000 2.397 150 Q HA 0.513 4.853 4.340 -0.000 0.000 0.275 150 Q C -0.536 175.505 176.000 0.068 0.000 1.090 150 Q CA -0.686 55.151 55.803 0.058 0.000 0.809 150 Q CB 2.326 31.093 28.738 0.048 0.000 1.362 150 Q HN 0.360 nan 8.270 nan 0.000 0.431 151 L N 1.638 122.909 121.223 0.079 0.000 2.499 151 L HA 0.178 4.518 4.340 -0.000 0.000 0.281 151 L C 0.284 177.199 176.870 0.076 0.000 1.234 151 L CA -0.068 54.826 54.840 0.089 0.000 0.839 151 L CB 0.277 42.393 42.059 0.094 0.000 1.104 151 L HN 0.695 nan 8.230 nan 0.000 0.500 152 A N 2.139 125.014 122.820 0.092 0.000 2.286 152 A HA 0.281 4.601 4.320 -0.000 0.000 0.286 152 A C 0.600 178.264 177.584 0.133 0.000 1.097 152 A CA -0.310 51.782 52.037 0.093 0.000 0.821 152 A CB 0.922 19.964 19.000 0.070 0.000 1.076 152 A HN 0.889 nan 8.150 nan 0.000 0.490 153 Q N -0.556 119.307 119.800 0.106 0.000 2.165 153 Q HA 0.033 4.373 4.340 -0.000 0.000 0.197 153 Q C 0.453 176.555 176.000 0.170 0.000 0.952 153 Q CA 1.367 57.228 55.803 0.096 0.000 0.848 153 Q CB 0.101 28.872 28.738 0.054 0.000 0.931 153 Q HN 0.915 nan 8.270 nan 0.000 0.470 154 T N -1.440 113.183 114.554 0.116 0.000 2.855 154 T HA 0.438 4.788 4.350 -0.000 0.000 0.281 154 T C -0.258 174.322 174.700 -0.200 0.000 1.007 154 T CA -0.939 61.145 62.100 -0.026 0.000 1.009 154 T CB 1.482 70.283 68.868 -0.112 0.000 0.983 154 T HN 0.015 nan 8.240 nan 0.000 0.455 155 L N 2.847 123.747 121.223 -0.539 0.000 2.578 155 L HA 0.167 4.506 4.340 -0.000 0.000 0.279 155 L C 0.112 176.740 176.870 -0.404 0.000 1.227 155 L CA 0.932 55.242 54.840 -0.884 0.000 0.900 155 L CB -0.053 41.519 42.059 -0.812 0.000 1.144 155 L HN 0.656 nan 8.230 nan 0.000 0.496 156 Q N 4.699 124.289 119.800 -0.350 0.000 2.257 156 Q HA 0.452 4.792 4.340 -0.000 0.000 0.262 156 Q C -1.015 174.917 176.000 -0.113 0.000 0.997 156 Q CA -0.569 55.146 55.803 -0.147 0.000 0.873 156 Q CB 2.036 30.721 28.738 -0.089 0.000 1.312 156 Q HN 0.759 nan 8.270 nan 0.000 0.450 157 Q N -0.757 119.038 119.800 -0.009 0.000 2.421 157 Q HA 0.878 5.218 4.340 -0.000 0.000 0.280 157 Q C -1.773 174.316 176.000 0.149 0.000 1.085 157 Q CA -1.112 54.715 55.803 0.041 0.000 0.807 157 Q CB 2.318 31.103 28.738 0.078 0.000 1.405 157 Q HN 0.541 nan 8.270 nan 0.000 0.419 158 A N 1.658 124.607 122.820 0.214 0.000 2.488 158 A HA 0.451 4.771 4.320 -0.000 0.000 0.298 158 A C -2.103 175.612 177.584 0.219 0.000 1.044 158 A CA -0.642 51.528 52.037 0.222 0.000 0.693 158 A CB 1.271 20.343 19.000 0.120 0.000 1.272 158 A HN 0.711 nan 8.150 nan 0.000 0.402 159 Y N 2.414 122.713 120.300 -0.001 0.000 2.537 159 Y HA 0.495 5.045 4.550 0.000 0.000 0.339 159 Y C -0.888 174.903 175.900 -0.181 0.000 1.066 159 Y CA -0.326 57.574 58.100 -0.333 0.000 1.357 159 Y CB 0.559 38.857 38.460 -0.271 0.000 1.175 159 Y HN 0.453 nan 8.280 nan 0.000 0.525 160 L N 10.487 131.319 121.223 -0.651 0.000 2.490 160 L HA 0.433 4.773 4.340 -0.000 0.000 0.256 160 L C -2.457 174.103 176.870 -0.517 0.000 1.089 160 L CA -2.100 52.481 54.840 -0.431 0.000 0.916 160 L CB 1.347 43.312 42.059 -0.157 0.000 1.188 160 L HN 0.507 nan 8.230 nan 0.000 0.476 161 P HA 0.204 nan 4.420 nan 0.000 0.275 161 P C -0.219 176.953 177.300 -0.214 0.000 1.227 161 P CA -0.240 62.609 63.100 -0.419 0.000 0.781 161 P CB 0.646 32.135 31.700 -0.351 0.000 0.906 162 T N -0.469 113.980 114.554 -0.174 0.000 2.900 162 T HA 0.252 4.602 4.350 -0.000 0.000 0.307 162 T C 0.217 174.878 174.700 -0.066 0.000 1.065 162 T CA -0.453 61.579 62.100 -0.114 0.000 1.105 162 T CB 0.131 68.928 68.868 -0.119 0.000 0.979 162 T HN 0.172 nan 8.240 nan 0.000 0.544 163 V N 3.703 123.598 119.914 -0.032 0.000 2.407 163 V HA 0.318 4.438 4.120 -0.000 0.000 0.291 163 V C 0.092 176.159 176.094 -0.045 0.000 1.018 163 V CA -1.075 61.203 62.300 -0.038 0.000 0.842 163 V CB 1.054 32.871 31.823 -0.010 0.000 0.996 163 V HN 1.152 nan 8.190 nan 0.000 0.426 164 D N 2.947 123.313 120.400 -0.056 0.000 2.363 164 D HA -0.057 4.583 4.640 -0.000 0.000 0.240 164 D C 1.056 177.354 176.300 -0.003 0.000 1.236 164 D CA -0.154 53.838 54.000 -0.013 0.000 0.927 164 D CB 0.659 41.453 40.800 -0.011 0.000 1.150 164 D HN 0.454 nan 8.370 nan 0.000 0.458 165 Y N 0.801 121.070 120.300 -0.051 0.000 2.165 165 Y HA -0.168 4.381 4.550 -0.000 0.000 0.286 165 Y C 2.435 178.306 175.900 -0.047 0.000 1.155 165 Y CA 2.615 60.691 58.100 -0.039 0.000 1.164 165 Y CB -0.652 37.791 38.460 -0.028 0.000 0.978 165 Y HN 0.482 nan 8.280 nan 0.000 0.513 166 A N 0.288 123.069 122.820 -0.066 0.000 1.933 166 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 166 A C 2.297 179.742 177.584 -0.232 0.000 1.175 166 A CA 1.976 53.925 52.037 -0.147 0.000 0.628 166 A CB -1.004 17.983 19.000 -0.023 0.000 0.814 166 A HN 0.593 nan 8.150 nan 0.000 0.444 167 I N -1.459 118.965 120.570 -0.243 0.000 2.333 167 I HA -0.189 3.981 4.170 -0.000 0.000 0.246 167 I C 2.562 178.344 176.117 -0.559 0.000 1.106 167 I CA 0.887 61.956 61.300 -0.386 0.000 1.411 167 I CB -0.417 37.344 38.000 -0.399 0.000 1.082 167 I HN 0.489 nan 8.210 nan 0.000 0.420 168 c N 1.162 119.526 118.600 -0.394 0.000 2.432 168 c HA -0.027 4.543 4.570 -0.000 0.000 0.282 168 c C 2.305 176.335 174.090 -0.100 0.000 1.388 168 c CA 0.953 57.151 56.329 -0.218 0.000 1.777 168 c CB -1.196 41.294 42.510 -0.033 0.000 1.882 168 c HN 0.551 nan 8.230 nan 0.000 0.520 169 S N 0.369 115.886 115.700 -0.305 0.000 3.266 169 S HA 0.243 4.713 4.470 -0.000 0.000 0.209 169 S C 0.913 175.430 174.600 -0.139 0.000 1.409 169 S CA 0.590 58.622 58.200 -0.281 0.000 1.179 169 S CB -0.447 62.299 63.200 -0.756 0.000 1.218 169 S HN 0.829 nan 8.310 nan 0.000 0.514 170 S N -0.360 115.395 115.700 0.091 0.000 2.467 170 S HA -0.344 4.126 4.470 -0.000 0.000 0.339 170 S C 0.636 175.181 174.600 -0.092 0.000 1.344 170 S CA 2.184 60.389 58.200 0.007 0.000 1.169 170 S CB -1.573 61.638 63.200 0.018 0.000 0.926 170 S HN 0.806 nan 8.310 nan 0.000 0.678 171 Y N -1.391 118.862 120.300 -0.079 0.000 2.744 171 Y HA 0.481 5.031 4.550 -0.000 0.000 0.150 171 Y C 1.854 177.656 175.900 -0.164 0.000 0.892 171 Y CA -0.397 57.633 58.100 -0.118 0.000 1.598 171 Y CB -0.585 37.865 38.460 -0.016 0.000 1.096 171 Y HN 0.164 nan 8.280 nan 0.000 0.405 172 W N 0.374 121.790 121.300 0.193 0.000 3.114 172 W HA 0.343 5.003 4.660 -0.000 0.000 0.279 172 W C 1.263 177.825 176.519 0.072 0.000 1.277 172 W CA 0.838 58.252 57.345 0.115 0.000 1.630 172 W CB 0.049 29.585 29.460 0.127 0.000 1.087 172 W HN 0.650 nan 8.180 nan 0.000 0.637 173 G N 1.196 110.143 108.800 0.245 0.000 2.574 173 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.286 173 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.286 173 G C 1.069 176.047 174.900 0.132 0.000 1.212 173 G CA 1.076 46.261 45.100 0.141 0.000 0.979 173 G HN 0.432 nan 8.290 nan 0.000 0.557 174 S N -0.976 114.792 115.700 0.113 0.000 2.607 174 S HA 0.133 4.603 4.470 -0.000 0.000 0.224 174 S C 1.978 176.649 174.600 0.119 0.000 0.969 174 S CA 1.774 60.032 58.200 0.098 0.000 0.927 174 S CB -0.066 63.177 63.200 0.072 0.000 0.772 174 S HN 0.915 nan 8.310 nan 0.000 0.533 175 T N 2.337 116.994 114.554 0.172 0.000 2.867 175 T HA 0.043 4.392 4.350 -0.000 0.000 0.268 175 T C 0.925 175.695 174.700 0.117 0.000 1.057 175 T CA 1.092 63.283 62.100 0.152 0.000 1.136 175 T CB -0.459 68.577 68.868 0.280 0.000 0.874 175 T HN 0.622 nan 8.240 nan 0.000 0.466 176 V N -0.085 119.908 119.914 0.132 0.000 2.617 176 V HA 0.647 4.767 4.120 -0.000 0.000 0.298 176 V C -0.401 175.806 176.094 0.188 0.000 1.048 176 V CA -1.202 61.157 62.300 0.098 0.000 0.964 176 V CB 1.518 33.354 31.823 0.023 0.000 1.004 176 V HN -0.037 nan 8.190 nan 0.000 0.466 177 K N 2.592 123.096 120.400 0.174 0.000 2.313 177 K HA 0.394 4.714 4.320 -0.000 0.000 0.235 177 K C 0.682 177.346 176.600 0.107 0.000 1.035 177 K CA -0.773 55.622 56.287 0.180 0.000 0.868 177 K CB 1.085 33.604 32.500 0.033 0.000 1.232 177 K HN 0.728 nan 8.250 nan 0.000 0.459 178 N N 0.658 119.252 118.700 -0.178 0.000 2.512 178 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 178 N C 0.576 175.974 175.510 -0.186 0.000 1.073 178 N CA 0.647 53.459 53.050 -0.396 0.000 0.911 178 N CB 0.305 38.446 38.487 -0.578 0.000 0.964 178 N HN 0.520 nan 8.380 nan 0.000 0.447 179 S N -0.406 115.212 115.700 -0.137 0.000 2.671 179 S HA 0.207 4.677 4.470 -0.000 0.000 0.220 179 S C 0.480 175.066 174.600 -0.024 0.000 0.951 179 S CA -0.312 57.815 58.200 -0.123 0.000 0.932 179 S CB -0.084 62.996 63.200 -0.201 0.000 0.777 179 S HN 0.148 nan 8.310 nan 0.000 0.508 180 M N 0.857 120.456 119.600 -0.001 0.000 2.644 180 M HA 0.563 5.043 4.480 -0.000 0.000 0.304 180 M C -1.296 175.033 176.300 0.049 0.000 1.215 180 M CA -0.847 54.469 55.300 0.028 0.000 0.871 180 M CB 2.486 35.082 32.600 -0.006 0.000 1.740 180 M HN -0.151 nan 8.290 nan 0.000 0.464 181 V N 0.689 120.644 119.914 0.069 0.000 2.513 181 V HA 0.430 4.550 4.120 -0.000 0.000 0.299 181 V C -0.764 175.404 176.094 0.122 0.000 1.035 181 V CA -0.746 61.596 62.300 0.070 0.000 0.889 181 V CB 1.738 33.570 31.823 0.015 0.000 0.988 181 V HN 0.956 nan 8.190 nan 0.000 0.440 182 c N 3.885 122.537 118.600 0.086 0.000 2.358 182 c HA 0.941 5.511 4.570 -0.000 0.000 0.342 182 c C 0.480 174.637 174.090 0.113 0.000 1.234 182 c CA -0.427 55.974 56.329 0.119 0.000 1.969 182 c CB 0.509 43.081 42.510 0.103 0.000 2.346 182 c HN 1.056 nan 8.230 nan 0.000 0.525 183 A N 2.551 125.489 122.820 0.196 0.000 2.517 183 A HA 0.895 5.215 4.320 -0.000 0.000 0.297 183 A C 0.005 177.666 177.584 0.128 0.000 1.050 183 A CA 0.496 52.595 52.037 0.103 0.000 0.694 183 A CB 0.878 19.881 19.000 0.005 0.000 1.277 183 A HN 2.385 nan 8.150 nan 0.000 0.400 184 G N 0.920 109.745 108.800 0.042 0.000 2.503 184 G HA2 0.461 4.421 3.960 -0.000 0.000 0.235 184 G HA3 0.461 4.421 3.960 -0.000 0.000 0.235 184 G C 1.314 176.263 174.900 0.082 0.000 1.179 184 G CA 1.344 46.470 45.100 0.043 0.000 0.944 184 G HN 2.886 nan 8.290 nan 0.000 0.580 185 G N -0.479 108.369 108.800 0.079 0.000 2.134 185 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.209 185 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.209 185 G C 0.734 175.642 174.900 0.013 0.000 0.993 185 G CA 1.348 46.484 45.100 0.061 0.000 0.669 185 G HN 2.004 nan 8.290 nan 0.000 0.519 186 D N 0.261 120.672 120.400 0.018 0.000 2.339 186 D HA 0.299 4.939 4.640 -0.000 0.000 0.217 186 D C 1.673 177.972 176.300 -0.003 0.000 1.050 186 D CA 0.656 54.662 54.000 0.010 0.000 0.856 186 D CB -0.303 40.511 40.800 0.024 0.000 0.922 186 D HN 1.571 nan 8.370 nan 0.000 0.518 187 G N 1.578 110.373 108.800 -0.009 0.000 2.137 187 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.237 187 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.237 187 G C 0.209 175.111 174.900 0.003 0.000 1.002 187 G CA -0.109 44.983 45.100 -0.014 0.000 0.702 187 G HN 0.392 nan 8.290 nan 0.000 0.515 188 R N 0.237 120.761 120.500 0.040 0.000 2.442 188 R HA 0.216 4.556 4.340 -0.000 0.000 0.274 188 R C 0.899 177.227 176.300 0.047 0.000 0.944 188 R CA 1.836 57.965 56.100 0.048 0.000 1.097 188 R CB 0.094 30.428 30.300 0.056 0.000 0.847 188 R HN 1.319 nan 8.270 nan 0.000 0.430 189 S N 0.471 116.203 115.700 0.053 0.000 2.633 189 S HA 0.415 4.885 4.470 -0.000 0.000 0.271 189 S C -0.282 174.349 174.600 0.052 0.000 1.112 189 S CA -0.674 57.560 58.200 0.056 0.000 0.828 189 S CB 0.891 64.121 63.200 0.051 0.000 1.086 189 S HN 0.752 nan 8.310 nan 0.000 0.461 190 G N -0.197 108.625 108.800 0.036 0.000 2.667 190 G HA2 0.538 4.498 3.960 -0.000 0.000 0.250 190 G HA3 0.538 4.498 3.960 -0.000 0.000 0.250 190 G C -0.056 174.859 174.900 0.024 0.000 1.212 190 G CA 0.074 45.181 45.100 0.012 0.000 0.874 190 G HN 1.266 nan 8.290 nan 0.000 0.561 191 c N -1.109 117.515 118.600 0.039 0.000 3.320 191 c HA 0.509 5.079 4.570 -0.000 0.000 0.335 191 c C -0.482 173.657 174.090 0.081 0.000 1.430 191 c CA -0.737 55.627 56.329 0.059 0.000 1.271 191 c CB 1.156 43.703 42.510 0.062 0.000 1.609 191 c HN 0.845 nan 8.230 nan 0.000 0.457 192 Q N 0.763 120.618 119.800 0.092 0.000 2.310 192 Q HA 0.387 4.727 4.340 -0.000 0.000 0.315 192 Q C 1.089 177.179 176.000 0.150 0.000 1.081 192 Q CA 2.300 58.172 55.803 0.115 0.000 0.981 192 Q CB 0.105 28.907 28.738 0.105 0.000 1.184 192 Q HN 1.556 nan 8.270 nan 0.000 0.389 193 G N 2.365 111.272 108.800 0.179 0.000 2.195 193 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 193 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 193 G C 0.504 175.584 174.900 0.301 0.000 0.984 193 G CA 0.224 45.479 45.100 0.259 0.000 0.633 193 G HN 0.646 nan 8.290 nan 0.000 0.525 194 D N 0.804 121.319 120.400 0.192 0.000 2.305 194 D HA 0.168 4.808 4.640 -0.000 0.000 0.206 194 D C 1.547 177.914 176.300 0.111 0.000 0.974 194 D CA 0.796 54.888 54.000 0.152 0.000 0.871 194 D CB -0.002 40.848 40.800 0.084 0.000 0.947 194 D HN 0.385 nan 8.370 nan 0.000 0.516 195 S N -0.543 115.216 115.700 0.099 0.000 2.554 195 S HA 0.256 4.726 4.470 -0.000 0.000 0.290 195 S C 1.583 176.176 174.600 -0.012 0.000 1.309 195 S CA 0.876 59.110 58.200 0.056 0.000 1.047 195 S CB 0.792 64.088 63.200 0.159 0.000 0.828 195 S HN 0.473 nan 8.310 nan 0.000 0.509 196 G N 1.554 110.318 108.800 -0.060 0.000 2.234 196 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 196 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 196 G C 0.435 175.338 174.900 0.006 0.000 0.987 196 G CA 0.126 45.184 45.100 -0.070 0.000 0.625 196 G HN 1.140 nan 8.290 nan 0.000 0.532 197 G N 0.546 109.371 108.800 0.042 0.000 2.588 197 G HA2 0.648 4.608 3.960 -0.000 0.000 0.281 197 G HA3 0.648 4.608 3.960 -0.000 0.000 0.281 197 G C -2.078 172.829 174.900 0.012 0.000 1.236 197 G CA -0.370 44.760 45.100 0.049 0.000 0.969 197 G HN 0.341 nan 8.290 nan 0.000 0.504 198 P HA 0.275 nan 4.420 nan 0.000 0.282 198 P C -0.978 176.121 177.300 -0.336 0.000 1.249 198 P CA -0.603 62.336 63.100 -0.269 0.000 0.806 198 P CB 1.905 33.274 31.700 -0.551 0.000 0.984 199 L N 4.503 125.532 121.223 -0.324 0.000 2.262 199 L HA 0.316 4.656 4.340 -0.000 0.000 0.288 199 L C -0.005 176.659 176.870 -0.343 0.000 1.035 199 L CA -0.367 54.216 54.840 -0.428 0.000 0.820 199 L CB -0.254 41.321 42.059 -0.806 0.000 1.204 199 L HN 0.344 nan 8.230 nan 0.000 0.424 200 H N 4.296 123.316 119.070 -0.084 0.000 2.562 200 H HA 0.351 4.907 4.556 0.000 0.000 0.314 200 H C -0.679 174.812 175.328 0.272 0.000 1.079 200 H CA -0.584 55.541 56.048 0.128 0.000 1.349 200 H CB 0.984 30.785 29.762 0.065 0.000 1.432 200 H HN 0.575 nan 8.280 nan 0.000 0.479 201 c N 3.767 122.597 118.600 0.383 0.000 2.507 201 c HA 0.239 4.809 4.570 -0.000 0.000 0.319 201 c C 0.320 174.445 174.090 0.058 0.000 1.208 201 c CA -0.909 55.520 56.329 0.168 0.000 1.619 201 c CB 1.492 43.905 42.510 -0.161 0.000 2.230 201 c HN 0.653 nan 8.230 nan 0.000 0.492 202 L N 3.430 124.563 121.223 -0.150 0.000 2.283 202 L HA 0.638 4.978 4.340 -0.000 0.000 0.287 202 L C -0.600 176.161 176.870 -0.181 0.000 1.073 202 L CA 0.535 55.137 54.840 -0.396 0.000 0.822 202 L CB 0.503 42.279 42.059 -0.472 0.000 1.186 202 L HN 0.547 nan 8.230 nan 0.000 0.436 203 V N 5.758 125.603 119.914 -0.114 0.000 2.447 203 V HA 0.345 4.465 4.120 -0.000 0.000 0.292 203 V C 0.081 176.160 176.094 -0.024 0.000 1.021 203 V CA -0.764 61.511 62.300 -0.042 0.000 0.850 203 V CB 1.264 33.112 31.823 0.042 0.000 1.005 203 V HN 0.906 nan 8.190 nan 0.000 0.426 204 N N 3.989 122.671 118.700 -0.030 0.000 2.758 204 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 204 N C 1.024 176.518 175.510 -0.026 0.000 1.076 204 N CA 0.799 53.838 53.050 -0.019 0.000 0.696 204 N CB -0.762 37.724 38.487 -0.001 0.000 0.979 204 N HN 1.429 nan 8.380 nan 0.000 0.550 205 G N -0.538 108.230 108.800 -0.052 0.000 2.162 205 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 205 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 205 G C -0.217 174.653 174.900 -0.051 0.000 0.976 205 G CA 0.747 45.816 45.100 -0.051 0.000 0.655 205 G HN 0.739 nan 8.290 nan 0.000 0.533 206 Q N -0.765 118.998 119.800 -0.062 0.000 2.372 206 Q HA 0.630 4.970 4.340 -0.000 0.000 0.273 206 Q C -1.235 174.754 176.000 -0.018 0.000 1.078 206 Q CA -1.150 54.652 55.803 -0.002 0.000 0.806 206 Q CB 1.406 30.170 28.738 0.043 0.000 1.332 206 Q HN 0.197 nan 8.270 nan 0.000 0.435 207 Y N 1.255 121.636 120.300 0.136 0.000 2.393 207 Y HA 0.533 5.083 4.550 -0.000 0.000 0.338 207 Y C 0.206 176.242 175.900 0.225 0.000 1.029 207 Y CA 0.320 58.552 58.100 0.221 0.000 1.239 207 Y CB 1.543 40.177 38.460 0.291 0.000 1.170 207 Y HN 0.689 nan 8.280 nan 0.000 0.515 208 A N 2.775 125.823 122.820 0.381 0.000 2.380 208 A HA 0.743 5.063 4.320 -0.000 0.000 0.315 208 A C -1.293 176.485 177.584 0.323 0.000 1.101 208 A CA -0.829 51.385 52.037 0.295 0.000 0.771 208 A CB 0.995 20.105 19.000 0.184 0.000 1.287 208 A HN 0.451 nan 8.150 nan 0.000 0.436 209 V N 3.222 123.238 119.914 0.170 0.000 2.372 209 V HA 0.164 4.284 4.120 -0.000 0.000 0.261 209 V C 0.789 176.880 176.094 -0.004 0.000 1.055 209 V CA 0.053 62.394 62.300 0.069 0.000 0.930 209 V CB -0.307 31.529 31.823 0.021 0.000 1.031 209 V HN 1.004 nan 8.190 nan 0.000 0.479 210 H N 3.140 122.183 119.070 -0.045 0.000 2.592 210 H HA 0.299 4.855 4.556 -0.000 0.000 0.265 210 H C 1.015 176.302 175.328 -0.068 0.000 0.955 210 H CA 0.731 56.751 56.048 -0.048 0.000 1.175 210 H CB 1.523 31.244 29.762 -0.068 0.000 1.433 210 H HN 0.714 nan 8.280 nan 0.000 0.537 211 G N 0.301 109.092 108.800 -0.016 0.000 2.659 211 G HA2 0.444 4.404 3.960 -0.000 0.000 0.296 211 G HA3 0.444 4.404 3.960 -0.000 0.000 0.296 211 G C -1.473 173.476 174.900 0.080 0.000 1.369 211 G CA -0.334 44.767 45.100 0.001 0.000 0.937 211 G HN -0.016 nan 8.290 nan 0.000 0.485 212 V N 1.369 121.383 119.914 0.166 0.000 2.376 212 V HA 0.334 4.453 4.120 -0.000 0.000 0.287 212 V C 0.399 176.580 176.094 0.144 0.000 1.015 212 V CA -0.671 61.702 62.300 0.122 0.000 0.834 212 V CB 1.298 33.129 31.823 0.014 0.000 1.001 212 V HN 0.846 nan 8.190 nan 0.000 0.428 213 T N 3.361 117.996 114.554 0.136 0.000 2.866 213 T HA 0.042 4.391 4.350 -0.000 0.000 0.293 213 T C 1.037 175.664 174.700 -0.121 0.000 1.005 213 T CA 1.004 63.003 62.100 -0.168 0.000 1.162 213 T CB 0.919 69.709 68.868 -0.130 0.000 0.968 213 T HN 0.817 nan 8.240 nan 0.000 0.530 214 S N 2.286 117.850 115.700 -0.228 0.000 3.039 214 S HA 0.480 4.950 4.470 -0.000 0.000 0.251 214 S C -0.224 174.442 174.600 0.109 0.000 1.064 214 S CA -0.402 57.815 58.200 0.029 0.000 0.822 214 S CB 0.246 63.446 63.200 0.001 0.000 0.802 214 S HN 0.707 nan 8.310 nan 0.000 0.519 215 F N -0.157 119.671 119.950 -0.203 0.000 2.741 215 F HA 0.675 5.203 4.527 0.000 0.000 0.311 215 F C -0.136 175.577 175.800 -0.145 0.000 1.149 215 F CA -0.603 57.295 58.000 -0.170 0.000 0.930 215 F CB 1.083 39.973 39.000 -0.184 0.000 1.312 215 F HN 0.023 nan 8.300 nan 0.000 0.450 216 V N 0.215 120.270 119.914 0.235 0.000 5.043 216 V HA 0.538 4.658 4.120 -0.000 0.000 0.147 216 V C 1.237 177.636 176.094 0.507 0.000 0.943 216 V CA 0.593 63.075 62.300 0.303 0.000 1.408 216 V CB 0.340 32.260 31.823 0.161 0.000 2.221 216 V HN 1.067 nan 8.190 nan 0.000 0.440 217 R N -0.312 120.283 120.500 0.159 0.000 2.307 217 R HA 0.447 4.787 4.340 -0.000 0.000 0.200 217 R C 1.857 178.184 176.300 0.044 0.000 0.893 217 R CA 0.536 56.685 56.100 0.082 0.000 1.042 217 R CB -0.017 30.317 30.300 0.057 0.000 1.059 217 R HN 0.563 nan 8.270 nan 0.000 0.530 218 L N 0.643 121.880 121.223 0.022 0.000 2.376 218 L HA 0.232 4.572 4.340 -0.000 0.000 0.219 218 L C 0.610 177.482 176.870 0.005 0.000 1.133 218 L CA 0.849 55.686 54.840 -0.006 0.000 0.816 218 L CB -0.028 42.003 42.059 -0.046 0.000 0.933 218 L HN 0.552 nan 8.230 nan 0.000 0.449 219 G N -2.808 106.008 108.800 0.026 0.000 2.345 219 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.310 219 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.310 219 G C -0.624 174.305 174.900 0.048 0.000 1.476 219 G CA -0.703 44.415 45.100 0.031 0.000 0.978 219 G HN -0.186 nan 8.290 nan 0.000 0.656 220 c N 0.461 119.091 118.600 0.050 0.000 2.428 220 c HA 0.495 5.065 4.570 -0.000 0.000 0.347 220 c C 0.723 174.843 174.090 0.050 0.000 1.345 220 c CA 0.504 56.870 56.329 0.060 0.000 1.586 220 c CB -2.604 39.939 42.510 0.054 0.000 1.638 220 c HN 1.126 nan 8.230 nan 0.000 0.597 221 V N -0.608 119.296 119.914 -0.016 0.000 2.460 221 V HA -0.033 4.087 4.120 -0.000 0.000 0.253 221 V C 0.072 176.109 176.094 -0.096 0.000 1.873 221 V CA -0.603 61.660 62.300 -0.061 0.000 0.720 221 V CB -0.563 31.207 31.823 -0.087 0.000 1.278 221 V HN 0.329 nan 8.190 nan 0.000 0.521 222 T N 5.975 120.468 114.554 -0.102 0.000 2.891 222 T HA 0.205 4.555 4.350 -0.000 0.000 0.296 222 T C 1.072 175.631 174.700 -0.234 0.000 1.025 222 T CA 1.270 63.291 62.100 -0.132 0.000 1.149 222 T CB -0.028 68.769 68.868 -0.118 0.000 1.007 222 T HN 0.864 nan 8.240 nan 0.000 0.528 223 R N 0.209 120.536 120.500 -0.288 0.000 3.951 223 R HA -0.145 4.195 4.340 -0.000 0.000 0.352 223 R C -0.539 175.468 176.300 -0.489 0.000 1.178 223 R CA 0.798 56.549 56.100 -0.581 0.000 0.949 223 R CB -0.762 29.078 30.300 -0.766 0.000 1.452 223 R HN 0.310 nan 8.270 nan 0.000 0.540 224 K N 0.192 120.413 120.400 -0.299 0.000 2.679 224 K HA 0.303 4.623 4.320 -0.000 0.000 0.188 224 K C -2.590 174.076 176.600 0.111 0.000 1.055 224 K CA -2.092 53.983 56.287 -0.355 0.000 1.006 224 K CB 1.249 33.446 32.500 -0.505 0.000 1.317 224 K HN -0.089 nan 8.250 nan 0.000 0.584 225 P HA 0.009 nan 4.420 nan 0.000 0.269 225 P C -0.417 177.103 177.300 0.367 0.000 1.217 225 P CA -0.164 63.138 63.100 0.337 0.000 0.783 225 P CB 0.466 32.370 31.700 0.340 0.000 0.898 226 T N 0.983 115.631 114.554 0.157 0.000 2.940 226 T HA 0.192 4.542 4.350 -0.000 0.000 0.309 226 T C 0.156 174.690 174.700 -0.277 0.000 1.056 226 T CA -0.041 62.007 62.100 -0.087 0.000 1.137 226 T CB -0.040 68.724 68.868 -0.173 0.000 0.976 226 T HN 0.056 nan 8.240 nan 0.000 0.547 227 V N 4.102 123.593 119.914 -0.704 0.000 2.459 227 V HA 0.564 4.684 4.120 -0.000 0.000 0.295 227 V C -0.562 175.035 176.094 -0.828 0.000 1.029 227 V CA -0.832 60.977 62.300 -0.818 0.000 0.874 227 V CB 0.874 31.734 31.823 -1.605 0.000 0.985 227 V HN 0.755 nan 8.190 nan 0.000 0.438 228 F N 0.716 120.478 119.950 -0.313 0.000 2.522 228 F HA 0.490 5.017 4.527 -0.000 0.000 0.324 228 F C 0.858 176.582 175.800 -0.127 0.000 1.077 228 F CA -0.832 57.059 58.000 -0.181 0.000 0.944 228 F CB 1.790 40.722 39.000 -0.113 0.000 1.175 228 F HN 0.311 nan 8.300 nan 0.000 0.468 229 T N 1.926 116.536 114.554 0.093 0.000 2.853 229 T HA 0.076 4.425 4.350 -0.000 0.000 0.298 229 T C 0.214 174.993 174.700 0.132 0.000 0.978 229 T CA -0.236 61.910 62.100 0.076 0.000 1.152 229 T CB 0.129 68.985 68.868 -0.020 0.000 0.914 229 T HN 0.454 nan 8.240 nan 0.000 0.539 230 R N 3.939 124.535 120.500 0.160 0.000 2.272 230 R HA 0.211 4.550 4.340 -0.000 0.000 0.334 230 R C 1.024 177.446 176.300 0.204 0.000 1.117 230 R CA -0.279 55.903 56.100 0.137 0.000 0.966 230 R CB -0.170 30.171 30.300 0.068 0.000 1.049 230 R HN 0.518 nan 8.270 nan 0.000 0.477 231 V N 2.971 122.973 119.914 0.146 0.000 2.332 231 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 231 V C 2.193 178.367 176.094 0.133 0.000 1.055 231 V CA 2.322 64.718 62.300 0.159 0.000 1.038 231 V CB -0.516 31.336 31.823 0.048 0.000 0.651 231 V HN 0.940 nan 8.190 nan 0.000 0.450 232 S N 0.875 116.592 115.700 0.029 0.000 2.500 232 S HA -0.044 4.426 4.470 -0.000 0.000 0.239 232 S C 1.786 176.367 174.600 -0.033 0.000 0.989 232 S CA 1.091 59.282 58.200 -0.015 0.000 0.951 232 S CB -0.372 62.808 63.200 -0.033 0.000 0.759 232 S HN 0.601 nan 8.310 nan 0.000 0.523 233 A N -0.290 122.483 122.820 -0.079 0.000 2.208 233 A HA 0.342 4.662 4.320 -0.000 0.000 0.209 233 A C 0.969 178.285 177.584 -0.447 0.000 1.161 233 A CA 0.217 52.054 52.037 -0.333 0.000 0.782 233 A CB -0.404 18.254 19.000 -0.570 0.000 0.816 233 A HN 0.675 nan 8.150 nan 0.000 0.477 234 Y N -1.237 119.105 120.300 0.069 0.000 2.707 234 Y HA 0.260 4.810 4.550 -0.000 0.000 0.249 234 Y C 1.394 177.410 175.900 0.195 0.000 1.166 234 Y CA -0.777 57.416 58.100 0.154 0.000 1.184 234 Y CB 0.501 39.051 38.460 0.150 0.000 1.240 234 Y HN 0.126 nan 8.280 nan 0.000 0.547 235 I N -0.390 120.296 120.570 0.193 0.000 2.226 235 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 235 I C 2.035 178.221 176.117 0.115 0.000 1.100 235 I CA 1.376 62.752 61.300 0.127 0.000 1.374 235 I CB -1.187 36.844 38.000 0.052 0.000 1.057 235 I HN 0.164 nan 8.210 nan 0.000 0.413 236 S N -0.034 115.739 115.700 0.121 0.000 2.368 236 S HA -0.238 4.232 4.470 -0.000 0.000 0.225 236 S C 1.733 176.406 174.600 0.121 0.000 1.030 236 S CA 1.176 59.431 58.200 0.091 0.000 0.999 236 S CB -0.757 62.493 63.200 0.083 0.000 0.844 236 S HN 0.620 nan 8.310 nan 0.000 0.459 237 W N 2.506 123.828 121.300 0.037 0.000 2.358 237 W HA -0.010 4.649 4.660 -0.000 0.000 0.303 237 W C 1.719 178.216 176.519 -0.038 0.000 1.208 237 W CA 0.934 58.289 57.345 0.017 0.000 1.274 237 W CB -0.403 29.128 29.460 0.119 0.000 1.138 237 W HN 0.160 nan 8.180 nan 0.000 0.515 238 I N 0.795 121.415 120.570 0.083 0.000 2.179 238 I HA -0.369 3.800 4.170 -0.000 0.000 0.242 238 I C 2.093 178.007 176.117 -0.339 0.000 1.088 238 I CA 2.077 63.257 61.300 -0.200 0.000 1.357 238 I CB -0.933 37.090 38.000 0.039 0.000 1.051 238 I HN 0.114 nan 8.210 nan 0.000 0.409 239 N N 0.840 119.425 118.700 -0.191 0.000 2.084 239 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 239 N C 1.568 176.926 175.510 -0.253 0.000 1.030 239 N CA 1.527 54.457 53.050 -0.200 0.000 0.849 239 N CB -0.251 38.173 38.487 -0.105 0.000 1.012 239 N HN 0.386 nan 8.380 nan 0.000 0.423 240 N N 0.126 118.680 118.700 -0.242 0.000 2.149 240 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 240 N C 1.617 176.912 175.510 -0.358 0.000 1.019 240 N CA 0.777 53.677 53.050 -0.249 0.000 0.857 240 N CB 0.070 38.435 38.487 -0.204 0.000 0.997 240 N HN 0.007 nan 8.380 nan 0.000 0.426 241 V N 0.894 120.463 119.914 -0.574 0.000 2.379 241 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 241 V C 1.942 177.697 176.094 -0.564 0.000 1.044 241 V CA 1.337 63.259 62.300 -0.630 0.000 1.036 241 V CB -0.288 30.958 31.823 -0.960 0.000 0.664 241 V HN 0.229 nan 8.190 nan 0.000 0.453 242 I N 0.688 120.847 120.570 -0.686 0.000 2.394 242 I HA -0.127 4.043 4.170 -0.000 0.000 0.251 242 I C 2.389 178.332 176.117 -0.290 0.000 1.136 242 I CA 1.542 62.406 61.300 -0.726 0.000 1.425 242 I CB -0.521 37.002 38.000 -0.795 0.000 1.079 242 I HN 0.207 nan 8.210 nan 0.000 0.425 243 A N -0.480 122.201 122.820 -0.232 0.000 2.206 243 A HA -0.048 4.272 4.320 -0.000 0.000 0.211 243 A C 2.188 179.724 177.584 -0.080 0.000 1.158 243 A CA 1.388 53.353 52.037 -0.121 0.000 0.761 243 A CB -0.506 18.427 19.000 -0.112 0.000 0.801 243 A HN 0.468 nan 8.150 nan 0.000 0.473 244 S N -1.561 114.081 115.700 -0.096 0.000 2.603 244 S HA 0.237 4.707 4.470 -0.000 0.000 0.232 244 S C 0.392 174.993 174.600 0.002 0.000 1.016 244 S CA -0.613 57.556 58.200 -0.051 0.000 0.976 244 S CB 0.026 63.181 63.200 -0.076 0.000 0.921 244 S HN 0.462 nan 8.310 nan 0.000 0.516 245 N N 0.000 118.733 118.700 0.054 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.156 53.050 0.176 0.000 0.885 245 N CB 0.000 38.679 38.487 0.320 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667