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 6est_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.119 176.094 0.042 0.000 1.182 16 V CA 0.000 62.322 62.300 0.037 0.000 1.235 16 V CB 0.000 31.833 31.823 0.017 0.000 1.184 17 V N 2.740 122.681 119.914 0.045 0.000 2.539 17 V HA 0.759 4.879 4.120 -0.001 0.000 0.292 17 V C 1.199 177.322 176.094 0.047 0.000 1.045 17 V CA 0.640 62.967 62.300 0.045 0.000 0.945 17 V CB 1.321 33.170 31.823 0.043 0.000 0.993 17 V HN 1.704 nan 8.190 nan 0.000 0.464 18 G N 3.159 111.988 108.800 0.048 0.000 2.273 18 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.280 18 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.280 18 G C 0.345 175.285 174.900 0.067 0.000 1.047 18 G CA 0.081 45.213 45.100 0.054 0.000 0.869 18 G HN 1.380 nan 8.290 nan 0.000 0.502 19 G N -0.947 107.891 108.800 0.062 0.000 2.471 19 G HA2 0.902 4.861 3.960 -0.001 0.000 0.332 19 G HA3 0.902 4.861 3.960 -0.001 0.000 0.332 19 G C 0.125 175.068 174.900 0.072 0.000 1.176 19 G CA 0.362 45.505 45.100 0.073 0.000 0.949 19 G HN 1.130 nan 8.290 nan 0.000 0.488 20 T N -1.719 112.889 114.554 0.089 0.000 2.925 20 T HA 0.524 4.874 4.350 -0.001 0.000 0.285 20 T C -0.053 174.687 174.700 0.067 0.000 1.021 20 T CA -0.730 61.417 62.100 0.080 0.000 1.042 20 T CB 2.265 71.190 68.868 0.095 0.000 1.037 20 T HN 0.531 nan 8.240 nan 0.000 0.481 21 E N 0.607 120.843 120.200 0.060 0.000 2.376 21 E HA 0.414 4.764 4.350 -0.001 0.000 0.266 21 E C 0.111 176.767 176.600 0.094 0.000 1.009 21 E CA -0.621 55.816 56.400 0.061 0.000 0.902 21 E CB 0.514 30.262 29.700 0.080 0.000 0.972 21 E HN 0.837 nan 8.360 nan 0.000 0.439 22 A N 4.426 127.313 122.820 0.112 0.000 2.351 22 A HA 0.119 4.439 4.320 -0.001 0.000 0.257 22 A C 0.058 177.771 177.584 0.215 0.000 1.087 22 A CA -0.498 51.649 52.037 0.182 0.000 0.798 22 A CB 0.902 20.054 19.000 0.253 0.000 1.033 22 A HN 0.645 nan 8.150 nan 0.000 0.488 23 Q N 0.170 120.013 119.800 0.072 0.000 2.327 23 Q HA 0.089 4.429 4.340 -0.001 0.000 0.254 23 Q C 1.316 177.290 176.000 -0.042 0.000 0.952 23 Q CA 0.003 55.790 55.803 -0.027 0.000 0.884 23 Q CB 0.959 29.625 28.738 -0.119 0.000 1.224 23 Q HN 0.859 nan 8.270 nan 0.000 0.422 24 R N 2.637 123.008 120.500 -0.215 0.000 2.154 24 R HA -0.207 4.133 4.340 -0.001 0.000 0.248 24 R C 0.749 177.071 176.300 0.038 0.000 1.155 24 R CA 2.206 58.134 56.100 -0.288 0.000 0.979 24 R CB 0.205 30.343 30.300 -0.269 0.000 0.869 24 R HN 0.600 nan 8.270 nan 0.000 0.452 25 N N -0.937 117.741 118.700 -0.037 0.000 2.197 25 N HA -0.019 4.721 4.740 -0.001 0.000 0.228 25 N C 0.476 175.859 175.510 -0.211 0.000 1.212 25 N CA 0.413 53.408 53.050 -0.092 0.000 0.883 25 N CB 0.625 38.968 38.487 -0.241 0.000 1.107 25 N HN 0.169 nan 8.380 nan 0.000 0.519 26 S N -1.115 114.398 115.700 -0.312 0.000 2.436 26 S HA 0.033 4.503 4.470 -0.001 0.000 0.228 26 S C 0.105 174.146 174.600 -0.931 0.000 1.014 26 S CA 0.043 57.819 58.200 -0.706 0.000 0.950 26 S CB -0.626 62.023 63.200 -0.918 0.000 0.784 26 S HN 0.451 nan 8.310 nan 0.000 0.504 27 W N 2.531 123.743 121.300 -0.147 0.000 1.950 27 W HA 0.453 5.113 4.660 -0.000 0.000 0.289 27 W C -2.210 174.286 176.519 -0.039 0.000 0.883 27 W CA -1.903 55.337 57.345 -0.176 0.000 2.031 27 W CB 0.805 30.134 29.460 -0.218 0.000 2.266 27 W HN 0.110 nan 8.180 nan 0.000 0.400 28 P HA -0.147 nan 4.420 nan 0.000 0.230 28 P C 1.340 178.729 177.300 0.148 0.000 1.158 28 P CA 1.389 64.558 63.100 0.115 0.000 0.769 28 P CB 0.251 31.970 31.700 0.033 0.000 0.807 29 S N -1.953 113.855 115.700 0.179 0.000 2.593 29 S HA 0.013 4.483 4.470 -0.001 0.000 0.217 29 S C 1.050 175.767 174.600 0.194 0.000 0.966 29 S CA -0.352 57.953 58.200 0.175 0.000 0.914 29 S CB -0.697 62.609 63.200 0.176 0.000 0.776 29 S HN 0.060 nan 8.310 nan 0.000 0.523 30 Q N 2.073 122.010 119.800 0.229 0.000 2.311 30 Q HA 0.471 4.810 4.340 -0.001 0.000 0.272 30 Q C -0.360 175.798 176.000 0.264 0.000 1.012 30 Q CA -0.231 55.706 55.803 0.223 0.000 0.891 30 Q CB 0.278 29.124 28.738 0.179 0.000 1.201 30 Q HN 0.636 nan 8.270 nan 0.000 0.391 31 I N -0.212 120.517 120.570 0.266 0.000 2.910 31 I HA 0.655 4.824 4.170 -0.001 0.000 0.310 31 I C -0.532 175.788 176.117 0.338 0.000 1.043 31 I CA -0.721 60.730 61.300 0.250 0.000 1.053 31 I CB 2.469 40.552 38.000 0.140 0.000 1.242 31 I HN 0.414 nan 8.210 nan 0.000 0.452 32 S N 3.337 119.142 115.700 0.175 0.000 2.422 32 S HA 0.600 5.070 4.470 -0.001 0.000 0.308 32 S C -0.757 173.871 174.600 0.048 0.000 1.097 32 S CA -0.531 57.723 58.200 0.090 0.000 1.099 32 S CB 0.387 63.462 63.200 -0.209 0.000 0.976 32 S HN 0.622 nan 8.310 nan 0.000 0.471 33 L N 6.025 127.264 121.223 0.027 0.000 2.265 33 L HA 0.509 4.849 4.340 -0.001 0.000 0.288 33 L C -0.366 176.479 176.870 -0.042 0.000 1.058 33 L CA 0.563 55.399 54.840 -0.007 0.000 0.809 33 L CB 0.916 42.971 42.059 -0.007 0.000 1.179 33 L HN 0.686 nan 8.230 nan 0.000 0.429 34 Q N 4.081 123.912 119.800 0.052 0.000 2.413 34 Q HA 0.473 4.813 4.340 -0.001 0.000 0.276 34 Q C -1.547 174.655 176.000 0.338 0.000 1.099 34 Q CA -0.726 55.157 55.803 0.134 0.000 0.814 34 Q CB 2.643 31.448 28.738 0.113 0.000 1.379 34 Q HN 0.667 nan 8.270 nan 0.000 0.436 35 Y N -2.333 118.118 120.300 0.253 0.000 2.753 35 Y HA 0.468 5.018 4.550 -0.000 0.000 0.324 35 Y C 1.087 177.024 175.900 0.061 0.000 1.147 35 Y CA -1.244 56.987 58.100 0.218 0.000 1.173 35 Y CB 0.326 38.824 38.460 0.064 0.000 1.361 35 Y HN 0.536 nan 8.280 nan 0.000 0.545 36 S N 0.009 115.610 115.700 -0.165 0.000 2.504 36 S HA -0.100 4.370 4.470 -0.001 0.000 0.257 36 S C 0.281 174.750 174.600 -0.217 0.000 0.986 36 S CA 1.287 59.385 58.200 -0.170 0.000 0.965 36 S CB -0.897 62.245 63.200 -0.096 0.000 0.744 36 S HN 0.594 nan 8.310 nan 0.000 0.523 37 S N -0.741 114.811 115.700 -0.246 0.000 2.722 37 S HA 0.600 5.069 4.470 -0.001 0.000 0.292 37 S C -0.715 173.657 174.600 -0.380 0.000 1.135 37 S CA -0.750 57.334 58.200 -0.193 0.000 1.003 37 S CB 0.657 63.788 63.200 -0.116 0.000 1.067 37 S HN 0.440 nan 8.310 nan 0.000 0.546 38 W N 0.381 121.582 121.300 -0.164 0.000 2.627 38 W HA 0.708 5.368 4.660 -0.001 0.000 0.339 38 W C -0.248 176.117 176.519 -0.257 0.000 1.058 38 W CA -0.524 56.690 57.345 -0.219 0.000 1.223 38 W CB 1.370 30.738 29.460 -0.154 0.000 1.389 38 W HN 0.732 nan 8.180 nan 0.000 0.541 39 A N 1.475 124.184 122.820 -0.184 0.000 2.422 39 A HA 0.447 4.766 4.320 -0.001 0.000 0.302 39 A C -1.633 175.884 177.584 -0.111 0.000 1.041 39 A CA -0.848 51.065 52.037 -0.207 0.000 0.708 39 A CB 0.692 19.462 19.000 -0.384 0.000 1.257 39 A HN 0.736 nan 8.150 nan 0.000 0.414 40 H N 1.064 120.102 119.070 -0.052 0.000 2.964 40 H HA 0.362 4.918 4.556 -0.000 0.000 0.328 40 H C 0.987 176.395 175.328 0.134 0.000 1.030 40 H CA 1.934 57.981 56.048 -0.002 0.000 1.445 40 H CB 1.162 30.873 29.762 -0.085 0.000 1.449 40 H HN 0.611 nan 8.280 nan 0.000 0.581 41 T N 2.800 117.131 114.554 -0.372 0.000 3.075 41 T HA 0.242 4.591 4.350 -0.001 0.000 0.251 41 T C -0.190 174.330 174.700 -0.300 0.000 0.979 41 T CA 0.563 62.590 62.100 -0.122 0.000 1.033 41 T CB 0.169 69.119 68.868 0.137 0.000 1.104 41 T HN 0.605 nan 8.240 nan 0.000 0.473 42 c N 0.277 118.602 118.600 -0.458 0.000 3.291 42 c HA 0.836 5.406 4.570 -0.001 0.000 0.316 42 c C 0.929 175.031 174.090 0.020 0.000 1.391 42 c CA -0.915 55.337 56.329 -0.129 0.000 1.394 42 c CB 1.286 43.745 42.510 -0.085 0.000 1.744 42 c HN 0.608 nan 8.230 nan 0.000 0.461 43 G N -0.302 108.606 108.800 0.180 0.000 2.583 43 G HA2 0.795 4.754 3.960 -0.001 0.000 0.280 43 G HA3 0.795 4.754 3.960 -0.001 0.000 0.280 43 G C -0.238 174.737 174.900 0.124 0.000 1.376 43 G CA 0.178 45.428 45.100 0.250 0.000 1.043 43 G HN 1.484 nan 8.290 nan 0.000 0.538 44 G N -2.712 106.166 108.800 0.130 0.000 2.356 44 G HA2 0.496 4.455 3.960 -0.001 0.000 0.294 44 G HA3 0.496 4.455 3.960 -0.001 0.000 0.294 44 G C -1.365 173.594 174.900 0.098 0.000 1.423 44 G CA -0.400 44.751 45.100 0.084 0.000 0.806 44 G HN 0.703 nan 8.290 nan 0.000 0.527 45 T N 0.790 115.394 114.554 0.084 0.000 2.812 45 T HA 0.472 4.822 4.350 -0.001 0.000 0.282 45 T C -0.257 174.509 174.700 0.109 0.000 0.990 45 T CA -0.362 61.798 62.100 0.099 0.000 0.960 45 T CB 1.594 70.506 68.868 0.074 0.000 0.948 45 T HN 0.625 nan 8.240 nan 0.000 0.438 46 L N 5.513 126.807 121.223 0.118 0.000 2.500 46 L HA 0.302 4.642 4.340 -0.001 0.000 0.272 46 L C 0.934 177.872 176.870 0.112 0.000 1.149 46 L CA 0.436 55.344 54.840 0.115 0.000 0.897 46 L CB -0.131 41.991 42.059 0.105 0.000 1.178 46 L HN 0.775 nan 8.230 nan 0.000 0.473 47 I N 0.698 121.340 120.570 0.120 0.000 4.139 47 I HA 0.428 4.598 4.170 -0.001 0.000 0.320 47 I C 0.665 176.840 176.117 0.097 0.000 1.290 47 I CA -0.316 61.041 61.300 0.094 0.000 1.253 47 I CB 0.207 38.245 38.000 0.063 0.000 1.122 47 I HN 0.483 nan 8.210 nan 0.000 0.421 48 R N 0.427 121.020 120.500 0.154 0.000 2.836 48 R HA 0.403 4.742 4.340 -0.001 0.000 0.269 48 R C 0.519 176.909 176.300 0.150 0.000 1.010 48 R CA -0.528 55.672 56.100 0.166 0.000 0.930 48 R CB 1.185 31.662 30.300 0.295 0.000 1.218 48 R HN -0.008 nan 8.270 nan 0.000 0.473 49 Q N 0.496 120.364 119.800 0.114 0.000 2.248 49 Q HA -0.167 4.173 4.340 -0.001 0.000 0.208 49 Q C 0.261 176.293 176.000 0.053 0.000 0.984 49 Q CA 1.735 57.583 55.803 0.074 0.000 0.875 49 Q CB 0.069 28.839 28.738 0.054 0.000 0.910 49 Q HN 0.455 nan 8.270 nan 0.000 0.433 50 N N -1.985 116.756 118.700 0.068 0.000 2.291 50 N HA 0.047 4.787 4.740 -0.001 0.000 0.244 50 N C -1.383 174.034 175.510 -0.156 0.000 1.216 50 N CA -0.118 52.890 53.050 -0.069 0.000 0.879 50 N CB -0.002 38.396 38.487 -0.148 0.000 1.167 50 N HN 0.062 nan 8.380 nan 0.000 0.515 51 W N 0.213 121.513 121.300 -0.000 0.000 3.097 51 W HA 0.579 5.239 4.660 -0.001 0.000 0.335 51 W C -0.877 175.647 176.519 0.008 0.000 1.114 51 W CA -0.719 56.624 57.345 -0.003 0.000 1.231 51 W CB 1.849 31.299 29.460 -0.017 0.000 1.388 51 W HN -0.318 nan 8.180 nan 0.000 0.485 52 V N 4.602 124.681 119.914 0.275 0.000 2.667 52 V HA 0.501 4.621 4.120 -0.001 0.000 0.308 52 V C -0.154 176.050 176.094 0.184 0.000 1.048 52 V CA -1.140 61.267 62.300 0.179 0.000 0.928 52 V CB 1.875 33.765 31.823 0.112 0.000 1.004 52 V HN 0.596 nan 8.190 nan 0.000 0.444 53 M N 3.691 123.368 119.600 0.128 0.000 2.268 53 M HA 0.647 5.127 4.480 -0.001 0.000 0.344 53 M C -0.488 175.848 176.300 0.059 0.000 1.106 53 M CA 0.327 55.688 55.300 0.101 0.000 1.010 53 M CB 1.650 34.298 32.600 0.080 0.000 1.649 53 M HN 0.821 nan 8.290 nan 0.000 0.443 54 T N 2.507 117.077 114.554 0.027 0.000 2.647 54 T HA 0.799 5.149 4.350 -0.001 0.000 0.295 54 T C -1.555 173.075 174.700 -0.117 0.000 1.126 54 T CA -0.440 61.640 62.100 -0.034 0.000 1.040 54 T CB 1.430 70.280 68.868 -0.031 0.000 1.472 54 T HN 0.832 nan 8.240 nan 0.000 0.500 55 A N 0.646 123.336 122.820 -0.217 0.000 2.331 55 A HA 0.707 5.027 4.320 -0.001 0.000 0.283 55 A C 1.526 178.837 177.584 -0.454 0.000 1.142 55 A CA 0.277 52.095 52.037 -0.366 0.000 0.812 55 A CB 0.206 18.892 19.000 -0.524 0.000 1.074 55 A HN 1.196 nan 8.150 nan 0.000 0.497 56 A N 1.429 123.896 122.820 -0.589 0.000 1.940 56 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 56 A C 1.844 179.061 177.584 -0.611 0.000 1.176 56 A CA 1.937 53.564 52.037 -0.683 0.000 0.631 56 A CB -1.149 17.133 19.000 -1.196 0.000 0.814 56 A HN 1.129 nan 8.150 nan 0.000 0.446 57 H N -1.539 117.131 119.070 -0.667 0.000 2.489 57 H HA -0.130 4.426 4.556 -0.001 0.000 0.295 57 H C 1.874 177.158 175.328 -0.074 0.000 1.082 57 H CA 1.485 57.432 56.048 -0.169 0.000 1.295 57 H CB -0.774 28.981 29.762 -0.011 0.000 1.380 57 H HN 0.444 nan 8.280 nan 0.000 0.548 58 c N 1.448 119.816 118.600 -0.386 0.000 2.446 58 c HA -0.011 4.559 4.570 -0.001 0.000 0.279 58 c C 2.432 176.471 174.090 -0.086 0.000 1.366 58 c CA 0.741 56.943 56.329 -0.213 0.000 1.763 58 c CB -0.586 41.772 42.510 -0.253 0.000 1.929 58 c HN 0.660 nan 8.230 nan 0.000 0.509 59 V N -2.428 117.442 119.914 -0.074 0.000 3.099 59 V HA 0.249 4.369 4.120 -0.001 0.000 0.356 59 V C 0.819 176.931 176.094 0.031 0.000 1.364 59 V CA 0.516 62.807 62.300 -0.014 0.000 1.229 59 V CB -0.666 31.156 31.823 -0.002 0.000 1.227 59 V HN 0.238 nan 8.190 nan 0.000 0.493 60 D N 1.031 121.467 120.400 0.060 0.000 2.149 60 D HA 0.010 4.650 4.640 -0.001 0.000 0.201 60 D C 1.220 177.558 176.300 0.063 0.000 0.972 60 D CA 0.888 54.957 54.000 0.115 0.000 0.835 60 D CB 0.182 41.096 40.800 0.190 0.000 0.966 60 D HN 0.371 nan 8.370 nan 0.000 0.476 61 R N 1.475 121.984 120.500 0.015 0.000 2.390 61 R HA 0.181 4.521 4.340 -0.001 0.000 0.291 61 R C -0.039 176.254 176.300 -0.012 0.000 1.070 61 R CA -0.069 56.022 56.100 -0.016 0.000 1.014 61 R CB 0.729 30.987 30.300 -0.071 0.000 1.007 61 R HN 0.133 nan 8.270 nan 0.000 0.466 62 E N 4.012 124.211 120.200 -0.001 0.000 1.802 62 E HA 0.121 4.471 4.350 -0.001 0.000 0.265 62 E C -0.297 176.309 176.600 0.009 0.000 1.168 62 E CA 0.033 56.441 56.400 0.012 0.000 1.033 62 E CB 0.270 29.980 29.700 0.018 0.000 1.095 62 E HN 0.207 nan 8.360 nan 0.000 0.436 63 L N 0.854 122.088 121.223 0.018 0.000 2.304 63 L HA 0.424 4.763 4.340 -0.001 0.000 0.268 63 L C 0.740 177.659 176.870 0.082 0.000 1.010 63 L CA -0.913 53.953 54.840 0.043 0.000 0.813 63 L CB 1.739 43.820 42.059 0.036 0.000 1.315 63 L HN 0.201 nan 8.230 nan 0.000 0.445 64 T N 0.427 115.035 114.554 0.089 0.000 2.788 64 T HA 0.569 4.918 4.350 -0.001 0.000 0.280 64 T C -0.345 174.521 174.700 0.276 0.000 0.984 64 T CA -0.452 61.728 62.100 0.135 0.000 0.972 64 T CB 0.857 69.767 68.868 0.070 0.000 1.039 64 T HN 0.705 nan 8.240 nan 0.000 0.530 65 R N -1.685 118.888 120.500 0.121 0.000 2.709 65 R HA 0.643 4.982 4.340 -0.001 0.000 0.270 65 R C -2.361 173.886 176.300 -0.089 0.000 1.038 65 R CA -0.931 55.083 56.100 -0.144 0.000 0.872 65 R CB 0.716 30.651 30.300 -0.609 0.000 1.259 65 R HN 0.368 nan 8.270 nan 0.000 0.473 66 V N 2.095 121.960 119.914 -0.082 0.000 2.435 66 V HA 0.450 4.570 4.120 -0.001 0.000 0.290 66 V C -0.504 175.546 176.094 -0.074 0.000 1.030 66 V CA -0.675 61.597 62.300 -0.048 0.000 0.881 66 V CB 1.840 33.652 31.823 -0.019 0.000 0.983 66 V HN 0.544 nan 8.190 nan 0.000 0.445 67 V N 6.159 126.028 119.914 -0.075 0.000 2.398 67 V HA 0.547 4.667 4.120 -0.001 0.000 0.286 67 V C -0.014 176.022 176.094 -0.096 0.000 1.026 67 V CA -0.550 61.660 62.300 -0.151 0.000 0.868 67 V CB 1.664 33.379 31.823 -0.181 0.000 0.982 67 V HN 0.727 nan 8.190 nan 0.000 0.443 68 V N 1.499 121.340 119.914 -0.121 0.000 2.975 68 V HA 0.996 5.116 4.120 -0.001 0.000 0.318 68 V C 0.933 176.993 176.094 -0.057 0.000 1.077 68 V CA -0.063 62.219 62.300 -0.031 0.000 1.000 68 V CB 1.156 32.978 31.823 -0.001 0.000 1.066 68 V HN 1.525 nan 8.190 nan 0.000 0.452 69 G N 0.999 109.826 108.800 0.045 0.000 2.249 69 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.273 69 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.273 69 G C -0.127 174.795 174.900 0.037 0.000 1.036 69 G CA 0.703 45.834 45.100 0.052 0.000 0.824 69 G HN 1.391 nan 8.290 nan 0.000 0.504 70 E N -1.141 119.143 120.200 0.140 0.000 2.191 70 E HA 0.689 5.039 4.350 -0.001 0.000 0.278 70 E C 0.673 177.535 176.600 0.436 0.000 0.972 70 E CA -0.799 55.713 56.400 0.187 0.000 0.804 70 E CB 0.978 30.727 29.700 0.083 0.000 1.110 70 E HN 0.402 nan 8.360 nan 0.000 0.394 71 H N 2.675 121.915 119.070 0.283 0.000 2.067 71 H HA 0.332 4.887 4.556 -0.001 0.000 0.220 71 H C -0.410 175.164 175.328 0.409 0.000 0.883 71 H CA 0.036 56.282 56.048 0.330 0.000 1.042 71 H CB 0.497 30.356 29.762 0.160 0.000 1.305 71 H HN 0.415 nan 8.280 nan 0.000 0.430 72 N N 1.381 120.234 118.700 0.254 0.000 2.444 72 N HA 0.078 4.818 4.740 -0.001 0.000 0.262 72 N C 0.764 176.317 175.510 0.071 0.000 0.974 72 N CA -0.030 53.121 53.050 0.169 0.000 0.933 72 N CB 1.158 39.744 38.487 0.164 0.000 1.137 72 N HN 0.414 nan 8.380 nan 0.000 0.498 73 L N 2.824 124.023 121.223 -0.041 0.000 2.012 73 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 73 L C 1.646 178.481 176.870 -0.057 0.000 1.073 73 L CA 1.196 55.928 54.840 -0.180 0.000 0.748 73 L CB -0.257 41.604 42.059 -0.331 0.000 0.891 73 L HN 0.676 nan 8.230 nan 0.000 0.431 74 N N -1.210 117.482 118.700 -0.014 0.000 2.279 74 N HA 0.038 4.778 4.740 -0.001 0.000 0.226 74 N C 0.109 175.634 175.510 0.025 0.000 1.126 74 N CA -0.106 52.948 53.050 0.006 0.000 0.846 74 N CB 0.812 39.303 38.487 0.007 0.000 1.050 74 N HN 0.304 nan 8.380 nan 0.000 0.502 75 Q N 0.762 120.584 119.800 0.037 0.000 2.397 75 Q HA 0.288 4.628 4.340 -0.001 0.000 0.275 75 Q C -1.227 174.801 176.000 0.047 0.000 1.090 75 Q CA -0.762 55.066 55.803 0.042 0.000 0.809 75 Q CB 1.866 30.634 28.738 0.051 0.000 1.362 75 Q HN 0.138 nan 8.270 nan 0.000 0.431 76 N N 0.816 119.541 118.700 0.041 0.000 2.454 76 N HA 0.019 4.759 4.740 -0.001 0.000 0.254 76 N C -0.506 175.018 175.510 0.025 0.000 1.228 76 N CA 0.776 53.851 53.050 0.041 0.000 0.900 76 N CB 0.542 39.048 38.487 0.032 0.000 1.089 76 N HN 0.639 nan 8.380 nan 0.000 0.449 77 N N 1.017 119.720 118.700 0.005 0.000 2.166 77 N HA 0.229 4.969 4.740 -0.001 0.000 0.213 77 N C 0.582 176.037 175.510 -0.090 0.000 1.222 77 N CA 0.309 53.342 53.050 -0.029 0.000 0.900 77 N CB 0.695 39.171 38.487 -0.018 0.000 1.055 77 N HN 0.702 nan 8.380 nan 0.000 0.515 78 G N 0.387 109.142 108.800 -0.075 0.000 2.162 78 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.260 78 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.260 78 G C 0.874 175.678 174.900 -0.160 0.000 0.976 78 G CA 1.266 46.309 45.100 -0.094 0.000 0.655 78 G HN 0.454 nan 8.290 nan 0.000 0.533 79 T N -2.517 111.907 114.554 -0.216 0.000 2.975 79 T HA 0.437 4.787 4.350 -0.001 0.000 0.261 79 T C 0.397 174.974 174.700 -0.205 0.000 0.984 79 T CA 0.508 62.429 62.100 -0.297 0.000 0.911 79 T CB 0.832 69.355 68.868 -0.575 0.000 1.127 79 T HN 0.326 nan 8.240 nan 0.000 0.514 80 E N 2.146 122.212 120.200 -0.224 0.000 2.313 80 E HA 0.458 4.807 4.350 -0.001 0.000 0.276 80 E C -0.407 175.944 176.600 -0.415 0.000 1.031 80 E CA -0.092 56.074 56.400 -0.390 0.000 0.857 80 E CB 0.751 30.045 29.700 -0.677 0.000 1.040 80 E HN 0.429 nan 8.360 nan 0.000 0.408 81 Q N 1.959 121.524 119.800 -0.392 0.000 2.312 81 Q HA 0.407 4.746 4.340 -0.001 0.000 0.263 81 Q C -1.149 174.634 176.000 -0.361 0.000 0.995 81 Q CA -0.694 54.952 55.803 -0.262 0.000 0.853 81 Q CB 1.516 30.187 28.738 -0.112 0.000 1.300 81 Q HN 0.540 nan 8.270 nan 0.000 0.448 82 Y N 0.822 121.062 120.300 -0.100 0.000 2.328 82 Y HA 0.507 5.056 4.550 -0.001 0.000 0.333 82 Y C -0.422 175.389 175.900 -0.148 0.000 0.958 82 Y CA -0.870 57.135 58.100 -0.160 0.000 1.167 82 Y CB 1.666 40.001 38.460 -0.209 0.000 1.151 82 Y HN 0.339 nan 8.280 nan 0.000 0.470 83 V N 3.323 123.221 119.914 -0.026 0.000 2.656 83 V HA 0.841 4.961 4.120 -0.001 0.000 0.307 83 V C 0.083 176.134 176.094 -0.071 0.000 1.051 83 V CA -0.534 61.739 62.300 -0.045 0.000 0.893 83 V CB 1.690 33.487 31.823 -0.043 0.000 0.999 83 V HN 0.853 nan 8.190 nan 0.000 0.426 84 G N 4.351 113.116 108.800 -0.059 0.000 2.503 84 G HA2 0.480 4.440 3.960 -0.001 0.000 0.257 84 G HA3 0.480 4.440 3.960 -0.001 0.000 0.257 84 G C -0.569 174.306 174.900 -0.042 0.000 1.214 84 G CA -0.350 44.724 45.100 -0.043 0.000 0.839 84 G HN 0.854 nan 8.290 nan 0.000 0.559 85 V N 1.303 121.206 119.914 -0.018 0.000 2.432 85 V HA 0.176 4.296 4.120 -0.001 0.000 0.275 85 V C 1.091 177.162 176.094 -0.040 0.000 1.043 85 V CA -0.139 62.140 62.300 -0.035 0.000 0.925 85 V CB 1.433 33.256 31.823 -0.001 0.000 0.985 85 V HN 0.976 nan 8.190 nan 0.000 0.466 86 Q N 3.646 123.393 119.800 -0.088 0.000 2.396 86 Q HA 0.224 4.563 4.340 -0.001 0.000 0.220 86 Q C 0.530 176.481 176.000 -0.082 0.000 0.900 86 Q CA 0.571 56.323 55.803 -0.086 0.000 0.925 86 Q CB 0.635 29.298 28.738 -0.124 0.000 1.065 86 Q HN 0.685 nan 8.270 nan 0.000 0.535 87 K N 0.436 120.772 120.400 -0.107 0.000 2.561 87 K HA 0.393 4.713 4.320 -0.001 0.000 0.254 87 K C -1.803 174.784 176.600 -0.022 0.000 0.942 87 K CA -0.387 55.860 56.287 -0.066 0.000 0.818 87 K CB 1.508 33.947 32.500 -0.102 0.000 1.306 87 K HN 0.029 nan 8.250 nan 0.000 0.435 88 I N 3.897 124.491 120.570 0.041 0.000 2.378 88 I HA 0.326 4.495 4.170 -0.001 0.000 0.291 88 I C -0.686 175.512 176.117 0.134 0.000 0.992 88 I CA -1.147 60.206 61.300 0.088 0.000 1.154 88 I CB 1.991 40.034 38.000 0.071 0.000 1.315 88 I HN 0.200 nan 8.210 nan 0.000 0.448 89 V N 7.206 127.240 119.914 0.200 0.000 2.304 89 V HA 0.231 4.351 4.120 -0.001 0.000 0.278 89 V C 0.177 176.462 176.094 0.318 0.000 1.018 89 V CA -0.730 61.709 62.300 0.231 0.000 0.814 89 V CB 1.358 33.305 31.823 0.205 0.000 1.021 89 V HN 0.543 nan 8.190 nan 0.000 0.440 90 V N 1.438 121.504 119.914 0.254 0.000 2.904 90 V HA 0.473 4.592 4.120 -0.001 0.000 0.305 90 V C 0.628 176.871 176.094 0.248 0.000 1.067 90 V CA -0.623 61.814 62.300 0.229 0.000 1.044 90 V CB 1.101 33.015 31.823 0.151 0.000 1.050 90 V HN 0.828 nan 8.190 nan 0.000 0.475 91 H N 4.309 123.354 119.070 -0.041 0.000 3.070 91 H HA 0.128 4.683 4.556 -0.001 0.000 0.313 91 H C -1.776 173.520 175.328 -0.054 0.000 0.997 91 H CA -0.612 55.234 56.048 -0.337 0.000 1.438 91 H CB 1.587 31.020 29.762 -0.550 0.000 1.455 91 H HN 0.569 nan 8.280 nan 0.000 0.575 92 P HA -0.217 nan 4.420 nan 0.000 0.218 92 P C 0.552 177.867 177.300 0.025 0.000 1.154 92 P CA 1.476 64.462 63.100 -0.190 0.000 0.872 92 P CB -0.005 31.455 31.700 -0.400 0.000 0.790 93 Y N -3.236 117.037 120.300 -0.044 0.000 2.529 93 Y HA 0.059 4.608 4.550 -0.001 0.000 0.290 93 Y C 1.109 176.974 175.900 -0.058 0.000 1.177 93 Y CA -1.258 56.716 58.100 -0.211 0.000 1.305 93 Y CB -1.280 36.684 38.460 -0.827 0.000 1.047 93 Y HN 0.135 nan 8.280 nan 0.000 0.522 94 W N 2.850 124.241 121.300 0.152 0.000 2.210 94 W HA 0.172 4.832 4.660 0.000 0.000 0.330 94 W C -0.604 175.977 176.519 0.104 0.000 1.334 94 W CA -0.056 57.386 57.345 0.163 0.000 1.227 94 W CB 0.682 30.219 29.460 0.129 0.000 1.178 94 W HN 0.075 nan 8.180 nan 0.000 0.560 95 N N 3.489 121.610 118.700 -0.966 0.000 2.410 95 N HA 0.161 4.901 4.740 -0.001 0.000 0.287 95 N C 0.416 175.124 175.510 -1.336 0.000 1.044 95 N CA -0.333 52.178 53.050 -0.897 0.000 0.881 95 N CB 1.691 39.928 38.487 -0.418 0.000 1.405 95 N HN 0.338 nan 8.380 nan 0.000 0.490 96 T N 0.952 114.945 114.554 -0.935 0.000 2.803 96 T HA -0.107 4.242 4.350 -0.001 0.000 0.269 96 T C 0.282 174.791 174.700 -0.319 0.000 1.052 96 T CA 1.343 63.154 62.100 -0.482 0.000 1.136 96 T CB -0.063 68.736 68.868 -0.114 0.000 0.864 96 T HN 0.537 nan 8.240 nan 0.000 0.467 97 D N 0.605 120.829 120.400 -0.294 0.000 2.340 97 D HA 0.175 4.815 4.640 -0.001 0.000 0.220 97 D C 0.554 176.730 176.300 -0.206 0.000 1.039 97 D CA 0.383 54.267 54.000 -0.193 0.000 0.866 97 D CB 0.185 40.899 40.800 -0.144 0.000 0.913 97 D HN 0.356 nan 8.370 nan 0.000 0.523 98 D N -1.997 118.229 120.400 -0.290 0.000 3.009 98 D HA 0.536 5.176 4.640 -0.001 0.000 0.318 98 D C 0.101 176.270 176.300 -0.219 0.000 1.273 98 D CA 0.255 54.121 54.000 -0.222 0.000 1.001 98 D CB 1.118 41.812 40.800 -0.178 0.000 1.411 98 D HN -0.152 nan 8.370 nan 0.000 0.577 99 A N -1.318 121.498 122.820 -0.006 0.000 3.624 99 A HA 0.270 4.589 4.320 -0.001 0.000 0.225 99 A C 1.438 179.020 177.584 -0.004 0.000 0.899 99 A CA 1.424 53.480 52.037 0.031 0.000 1.848 99 A CB -2.198 16.844 19.000 0.069 0.000 0.804 99 A HN 1.990 nan 8.150 nan 0.000 0.720 100 G N -2.671 106.156 108.800 0.045 0.000 2.451 100 G HA2 0.262 4.222 3.960 -0.001 0.000 0.208 100 G HA3 0.262 4.222 3.960 -0.001 0.000 0.208 100 G C 0.383 175.327 174.900 0.073 0.000 1.248 100 G CA 0.636 45.690 45.100 -0.078 0.000 0.989 100 G HN 1.879 nan 8.290 nan 0.000 0.559 101 Y N -1.261 119.139 120.300 0.167 0.000 4.604 101 Y HA -0.166 4.384 4.550 -0.000 0.000 0.230 101 Y C 0.886 176.762 175.900 -0.039 0.000 1.066 101 Y CA 1.015 59.124 58.100 0.016 0.000 1.990 101 Y CB -1.809 36.748 38.460 0.162 0.000 1.619 101 Y HN 0.717 nan 8.280 nan 0.000 0.649 102 D N 1.612 121.977 120.400 -0.059 0.000 2.551 102 D HA 0.450 5.089 4.640 -0.001 0.000 0.223 102 D C -0.088 175.945 176.300 -0.445 0.000 1.144 102 D CA 0.426 54.186 54.000 -0.400 0.000 1.025 102 D CB -0.368 40.295 40.800 -0.228 0.000 1.085 102 D HN 0.463 nan 8.370 nan 0.000 0.506 103 I N 0.853 121.152 120.570 -0.451 0.000 2.722 103 I HA 0.621 4.791 4.170 -0.001 0.000 0.292 103 I C -1.896 174.120 176.117 -0.168 0.000 1.267 103 I CA -0.567 60.530 61.300 -0.339 0.000 1.036 103 I CB 1.688 39.395 38.000 -0.490 0.000 1.281 103 I HN 0.223 nan 8.210 nan 0.000 0.423 104 A N 7.451 130.266 122.820 -0.010 0.000 2.549 104 A HA 0.816 5.136 4.320 -0.001 0.000 0.297 104 A C -2.018 175.699 177.584 0.221 0.000 1.061 104 A CA -0.545 51.585 52.037 0.154 0.000 0.690 104 A CB 1.748 20.764 19.000 0.027 0.000 1.287 104 A HN 0.623 nan 8.150 nan 0.000 0.402 105 L N 1.821 123.223 121.223 0.299 0.000 2.329 105 L HA 0.587 4.927 4.340 -0.001 0.000 0.279 105 L C -0.983 176.095 176.870 0.346 0.000 1.014 105 L CA -0.532 54.481 54.840 0.288 0.000 0.814 105 L CB 1.649 43.810 42.059 0.171 0.000 1.257 105 L HN 0.594 nan 8.230 nan 0.000 0.424 106 L N 3.703 125.114 121.223 0.313 0.000 2.325 106 L HA 0.538 4.878 4.340 -0.001 0.000 0.281 106 L C -0.066 176.759 176.870 -0.076 0.000 1.004 106 L CA -0.534 54.380 54.840 0.123 0.000 0.823 106 L CB 1.749 43.845 42.059 0.062 0.000 1.236 106 L HN 0.566 nan 8.230 nan 0.000 0.415 107 R N 3.415 123.632 120.500 -0.472 0.000 2.265 107 R HA 0.542 4.882 4.340 -0.001 0.000 0.314 107 R C -0.836 175.180 176.300 -0.473 0.000 1.053 107 R CA -0.483 55.024 56.100 -0.989 0.000 0.931 107 R CB 0.839 30.463 30.300 -1.127 0.000 1.024 107 R HN 0.572 nan 8.270 nan 0.000 0.457 108 L N 2.395 123.373 121.223 -0.408 0.000 2.379 108 L HA 0.410 4.749 4.340 -0.001 0.000 0.269 108 L C 0.511 177.268 176.870 -0.188 0.000 1.084 108 L CA -0.667 54.044 54.840 -0.216 0.000 0.802 108 L CB 1.631 43.603 42.059 -0.144 0.000 1.175 108 L HN 0.657 nan 8.230 nan 0.000 0.448 109 A N 3.258 126.006 122.820 -0.119 0.000 3.157 109 A HA 0.536 4.856 4.320 -0.001 0.000 0.276 109 A C -0.189 177.355 177.584 -0.065 0.000 1.524 109 A CA -0.020 51.964 52.037 -0.089 0.000 1.236 109 A CB -0.252 18.711 19.000 -0.061 0.000 1.173 109 A HN 0.777 nan 8.150 nan 0.000 0.595 110 Q N -0.181 119.576 119.800 -0.072 0.000 3.289 110 Q HA -0.003 4.337 4.340 -0.001 0.000 0.158 110 Q C -1.106 174.863 176.000 -0.052 0.000 1.008 110 Q CA -0.378 55.396 55.803 -0.049 0.000 1.146 110 Q CB 0.135 28.854 28.738 -0.032 0.000 2.055 110 Q HN 0.528 nan 8.270 nan 0.000 0.581 111 S N 1.271 116.951 115.700 -0.034 0.000 2.549 111 S HA 0.402 4.871 4.470 -0.001 0.000 0.279 111 S C 0.404 174.999 174.600 -0.008 0.000 1.321 111 S CA -0.530 57.660 58.200 -0.017 0.000 1.054 111 S CB 0.580 63.780 63.200 0.000 0.000 0.899 111 S HN 0.405 nan 8.310 nan 0.000 0.497 112 V N 1.707 121.620 119.914 -0.001 0.000 3.083 112 V HA 0.491 4.610 4.120 -0.001 0.000 0.306 112 V C 0.355 176.456 176.094 0.012 0.000 1.077 112 V CA -0.748 61.553 62.300 0.001 0.000 1.073 112 V CB 0.504 32.328 31.823 0.001 0.000 1.081 112 V HN 0.722 nan 8.190 nan 0.000 0.474 113 T N 4.913 119.474 114.554 0.011 0.000 2.761 113 T HA 0.478 4.828 4.350 -0.001 0.000 0.296 113 T C -0.247 174.470 174.700 0.028 0.000 0.934 113 T CA -0.143 61.968 62.100 0.018 0.000 1.091 113 T CB 0.390 69.268 68.868 0.016 0.000 0.896 113 T HN 0.466 nan 8.240 nan 0.000 0.515 114 L N 5.176 126.417 121.223 0.029 0.000 2.397 114 L HA 0.487 4.827 4.340 -0.001 0.000 0.271 114 L C 0.578 177.466 176.870 0.031 0.000 1.148 114 L CA 0.174 55.033 54.840 0.033 0.000 0.825 114 L CB 0.180 42.256 42.059 0.028 0.000 1.117 114 L HN 0.897 nan 8.230 nan 0.000 0.456 115 N N -1.532 117.189 118.700 0.035 0.000 3.387 115 N HA 0.149 4.888 4.740 -0.001 0.000 0.294 115 N C 0.135 175.633 175.510 -0.020 0.000 1.519 115 N CA -0.120 52.946 53.050 0.027 0.000 0.875 115 N CB 0.150 38.685 38.487 0.080 0.000 1.657 115 N HN 0.186 nan 8.380 nan 0.000 0.527 116 S N -2.068 113.559 115.700 -0.122 0.000 2.507 116 S HA -0.050 4.420 4.470 -0.001 0.000 0.235 116 S C 0.469 174.810 174.600 -0.431 0.000 0.988 116 S CA 0.672 58.681 58.200 -0.317 0.000 0.944 116 S CB -0.797 62.124 63.200 -0.464 0.000 0.762 116 S HN 0.548 nan 8.310 nan 0.000 0.526 117 Y N 0.631 120.926 120.300 -0.009 0.000 2.458 117 Y HA 0.489 5.038 4.550 -0.001 0.000 0.254 117 Y C 0.331 176.244 175.900 0.022 0.000 1.120 117 Y CA -0.459 57.643 58.100 0.004 0.000 1.282 117 Y CB 0.722 39.183 38.460 0.002 0.000 1.109 117 Y HN 0.110 nan 8.280 nan 0.000 0.526 118 V N 1.909 121.899 119.914 0.127 0.000 2.445 118 V HA 0.393 4.513 4.120 -0.001 0.000 0.283 118 V C -0.704 175.429 176.094 0.063 0.000 1.014 118 V CA -0.728 61.631 62.300 0.099 0.000 0.852 118 V CB 1.246 33.119 31.823 0.084 0.000 1.021 118 V HN -0.011 nan 8.190 nan 0.000 0.435 119 Q N 3.154 122.993 119.800 0.066 0.000 2.495 119 Q HA 0.642 4.982 4.340 -0.001 0.000 0.287 119 Q C -1.061 174.983 176.000 0.074 0.000 1.078 119 Q CA -0.784 55.051 55.803 0.053 0.000 0.793 119 Q CB 3.308 32.066 28.738 0.033 0.000 1.459 119 Q HN 0.592 nan 8.270 nan 0.000 0.422 120 L N 0.755 122.019 121.223 0.068 0.000 2.305 120 L HA 0.503 4.842 4.340 -0.001 0.000 0.281 120 L C 0.956 177.880 176.870 0.090 0.000 1.085 120 L CA -0.726 54.161 54.840 0.078 0.000 0.813 120 L CB 0.709 42.808 42.059 0.066 0.000 1.157 120 L HN 0.620 nan 8.230 nan 0.000 0.436 121 G N 2.421 111.285 108.800 0.108 0.000 2.442 121 G HA2 0.384 4.344 3.960 -0.001 0.000 0.249 121 G HA3 0.384 4.344 3.960 -0.001 0.000 0.249 121 G C -0.228 174.733 174.900 0.102 0.000 1.263 121 G CA -0.379 44.798 45.100 0.129 0.000 0.846 121 G HN 0.340 nan 8.290 nan 0.000 0.555 122 V N 3.033 123.017 119.914 0.117 0.000 2.465 122 V HA 0.305 4.425 4.120 -0.001 0.000 0.279 122 V C 0.523 176.656 176.094 0.065 0.000 1.045 122 V CA -0.377 61.975 62.300 0.087 0.000 0.938 122 V CB 1.041 32.926 31.823 0.104 0.000 0.986 122 V HN 0.490 nan 8.190 nan 0.000 0.467 123 L N 6.970 128.208 121.223 0.024 0.000 2.334 123 L HA 0.549 4.889 4.340 -0.001 0.000 0.275 123 L C -1.847 174.988 176.870 -0.058 0.000 1.036 123 L CA -1.695 53.132 54.840 -0.022 0.000 0.807 123 L CB 1.709 43.760 42.059 -0.012 0.000 1.231 123 L HN 0.469 nan 8.230 nan 0.000 0.438 124 P HA 0.171 nan 4.420 nan 0.000 0.274 124 P C -0.701 176.557 177.300 -0.070 0.000 1.256 124 P CA -0.703 62.302 63.100 -0.158 0.000 0.795 124 P CB 0.657 32.104 31.700 -0.421 0.000 1.038 125 R N -0.108 120.374 120.500 -0.030 0.000 2.643 125 R HA 0.340 4.680 4.340 -0.001 0.000 0.270 125 R C 0.255 176.545 176.300 -0.017 0.000 1.061 125 R CA -0.180 55.912 56.100 -0.014 0.000 1.107 125 R CB -0.290 30.012 30.300 0.002 0.000 0.999 125 R HN 0.629 nan 8.270 nan 0.000 0.460 126 A N 0.948 123.761 122.820 -0.011 0.000 2.531 126 A HA 0.370 4.689 4.320 -0.001 0.000 0.236 126 A C 1.336 178.911 177.584 -0.014 0.000 1.062 126 A CA 0.835 52.864 52.037 -0.013 0.000 0.760 126 A CB -0.247 18.748 19.000 -0.008 0.000 0.995 126 A HN 0.896 nan 8.150 nan 0.000 0.501 127 G N 1.562 110.348 108.800 -0.024 0.000 2.234 127 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.260 127 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.260 127 G C 0.537 175.434 174.900 -0.006 0.000 0.987 127 G CA 0.600 45.687 45.100 -0.022 0.000 0.625 127 G HN 1.305 nan 8.290 nan 0.000 0.532 128 T N 2.926 117.487 114.554 0.012 0.000 2.829 128 T HA 0.463 4.813 4.350 -0.001 0.000 0.293 128 T C 0.473 175.209 174.700 0.060 0.000 0.970 128 T CA 0.348 62.476 62.100 0.047 0.000 1.168 128 T CB 0.885 69.804 68.868 0.085 0.000 0.911 128 T HN 0.263 nan 8.240 nan 0.000 0.535 129 I N 4.282 124.875 120.570 0.038 0.000 2.404 129 I HA 0.348 4.518 4.170 -0.001 0.000 0.293 129 I C 0.340 176.467 176.117 0.016 0.000 0.992 129 I CA -0.885 60.430 61.300 0.025 0.000 1.149 129 I CB 1.345 39.345 38.000 -0.000 0.000 1.315 129 I HN 0.484 nan 8.210 nan 0.000 0.446 130 L N 4.665 125.886 121.223 -0.005 0.000 2.371 130 L HA 0.469 4.809 4.340 -0.001 0.000 0.272 130 L C 0.849 177.698 176.870 -0.036 0.000 1.124 130 L CA -0.413 54.395 54.840 -0.053 0.000 0.816 130 L CB 1.259 43.242 42.059 -0.127 0.000 1.129 130 L HN 0.713 nan 8.230 nan 0.000 0.448 131 A N 2.797 125.596 122.820 -0.036 0.000 2.313 131 A HA 0.153 4.473 4.320 -0.001 0.000 0.261 131 A C 0.040 177.605 177.584 -0.032 0.000 1.090 131 A CA -0.414 51.609 52.037 -0.024 0.000 0.807 131 A CB 0.101 19.089 19.000 -0.019 0.000 1.055 131 A HN 0.783 nan 8.150 nan 0.000 0.492 132 N N 0.263 118.948 118.700 -0.025 0.000 2.412 132 N HA 0.001 4.740 4.740 -0.001 0.000 0.254 132 N C 0.406 175.896 175.510 -0.032 0.000 1.232 132 N CA 1.448 54.478 53.050 -0.032 0.000 0.880 132 N CB -0.176 38.293 38.487 -0.030 0.000 1.076 132 N HN 0.752 nan 8.380 nan 0.000 0.458 133 N N 0.273 118.947 118.700 -0.044 0.000 2.818 133 N HA -0.213 4.527 4.740 -0.001 0.000 0.250 133 N C -1.306 174.179 175.510 -0.041 0.000 1.108 133 N CA 0.868 53.892 53.050 -0.042 0.000 0.745 133 N CB -1.043 37.436 38.487 -0.014 0.000 1.104 133 N HN 0.441 nan 8.380 nan 0.000 0.557 134 S N 1.319 116.982 115.700 -0.061 0.000 2.549 134 S HA 0.189 4.659 4.470 -0.001 0.000 0.286 134 S C -2.187 172.369 174.600 -0.073 0.000 1.314 134 S CA -0.519 57.644 58.200 -0.062 0.000 1.062 134 S CB 0.789 63.931 63.200 -0.095 0.000 0.865 134 S HN 0.176 nan 8.310 nan 0.000 0.498 135 P HA 0.315 nan 4.420 nan 0.000 0.276 135 P C -0.988 176.344 177.300 0.053 0.000 1.253 135 P CA -0.230 62.917 63.100 0.078 0.000 0.766 135 P CB 0.053 31.899 31.700 0.245 0.000 0.845 136 c N 3.970 122.504 118.600 -0.110 0.000 2.888 136 c HA 0.523 5.092 4.570 -0.001 0.000 0.308 136 c C -0.829 173.106 174.090 -0.258 0.000 1.213 136 c CA -0.447 55.833 56.329 -0.080 0.000 1.461 136 c CB 1.349 43.735 42.510 -0.206 0.000 1.934 136 c HN 0.507 nan 8.230 nan 0.000 0.474 137 Y N 1.382 121.674 120.300 -0.013 0.000 2.376 137 Y HA 0.641 5.191 4.550 -0.001 0.000 0.340 137 Y C 0.142 175.911 175.900 -0.219 0.000 0.965 137 Y CA -0.488 57.553 58.100 -0.097 0.000 1.078 137 Y CB 1.286 39.631 38.460 -0.191 0.000 1.193 137 Y HN 0.641 nan 8.280 nan 0.000 0.452 138 I N 4.010 124.560 120.570 -0.034 0.000 2.385 138 I HA 0.471 4.641 4.170 -0.001 0.000 0.294 138 I C -0.551 175.496 176.117 -0.117 0.000 0.988 138 I CA -0.134 61.130 61.300 -0.059 0.000 1.265 138 I CB 0.822 38.874 38.000 0.086 0.000 1.388 138 I HN 0.733 nan 8.210 nan 0.000 0.480 139 T N 3.241 117.674 114.554 -0.202 0.000 2.908 139 T HA 0.936 5.286 4.350 -0.001 0.000 0.290 139 T C -0.223 174.362 174.700 -0.191 0.000 1.034 139 T CA -0.696 61.242 62.100 -0.270 0.000 1.010 139 T CB 1.882 70.491 68.868 -0.431 0.000 1.068 139 T HN 1.026 nan 8.240 nan 0.000 0.481 140 G N -0.173 108.466 108.800 -0.268 0.000 2.321 140 G HA2 0.329 4.289 3.960 -0.001 0.000 0.298 140 G HA3 0.329 4.289 3.960 -0.001 0.000 0.298 140 G C -1.106 173.630 174.900 -0.273 0.000 1.385 140 G CA -0.909 44.066 45.100 -0.208 0.000 0.856 140 G HN 0.664 nan 8.290 nan 0.000 0.584 141 W N 1.017 122.250 121.300 -0.111 0.000 3.239 141 W HA 0.348 5.008 4.660 -0.001 0.000 0.368 141 W C 1.244 177.694 176.519 -0.115 0.000 1.154 141 W CA 0.048 57.276 57.345 -0.194 0.000 1.860 141 W CB 0.679 29.866 29.460 -0.455 0.000 1.094 141 W HN 0.822 nan 8.180 nan 0.000 0.643 142 G N 1.037 109.935 108.800 0.163 0.000 2.631 142 G HA2 0.275 4.235 3.960 -0.001 0.000 0.271 142 G HA3 0.275 4.235 3.960 -0.001 0.000 0.271 142 G C 0.088 175.057 174.900 0.115 0.000 1.302 142 G CA -0.699 44.500 45.100 0.164 0.000 1.002 142 G HN -0.082 nan 8.290 nan 0.000 0.519 143 L N -0.059 121.228 121.223 0.108 0.000 2.514 143 L HA 0.046 4.386 4.340 -0.001 0.000 0.280 143 L C 2.086 178.997 176.870 0.067 0.000 1.223 143 L CA 0.463 55.354 54.840 0.085 0.000 0.864 143 L CB 0.623 42.730 42.059 0.079 0.000 1.118 143 L HN 0.816 nan 8.230 nan 0.000 0.494 144 T N -0.910 113.679 114.554 0.059 0.000 3.051 144 T HA 0.140 4.490 4.350 -0.001 0.000 0.255 144 T C 0.978 175.706 174.700 0.046 0.000 1.085 144 T CA 0.054 62.184 62.100 0.050 0.000 1.109 144 T CB 0.355 69.251 68.868 0.047 0.000 0.921 144 T HN 0.469 nan 8.240 nan 0.000 0.488 148 N N 0.543 119.268 118.700 0.041 0.000 2.714 148 N HA -0.160 4.580 4.740 -0.001 0.000 0.250 148 N C 0.789 176.323 175.510 0.041 0.000 1.117 148 N CA 1.653 54.727 53.050 0.040 0.000 0.719 148 N CB -0.887 37.620 38.487 0.032 0.000 1.081 148 N HN 0.893 nan 8.380 nan 0.000 0.557 149 G N -0.985 107.842 108.800 0.045 0.000 3.286 149 G HA2 0.441 4.401 3.960 -0.001 0.000 0.173 149 G HA3 0.441 4.401 3.960 -0.001 0.000 0.173 149 G C -0.277 174.654 174.900 0.051 0.000 1.704 149 G CA 0.179 45.306 45.100 0.045 0.000 1.041 149 G HN 0.286 nan 8.290 nan 0.000 0.561 150 Q N -1.234 118.600 119.800 0.056 0.000 2.379 150 Q HA 0.498 4.838 4.340 -0.001 0.000 0.278 150 Q C -1.017 175.026 176.000 0.071 0.000 1.068 150 Q CA -0.671 55.168 55.803 0.061 0.000 0.816 150 Q CB 2.197 30.965 28.738 0.051 0.000 1.387 150 Q HN 0.361 nan 8.270 nan 0.000 0.413 151 L N 1.884 123.156 121.223 0.082 0.000 2.439 151 L HA 0.419 4.759 4.340 -0.001 0.000 0.269 151 L C 0.215 177.137 176.870 0.087 0.000 1.179 151 L CA -0.350 54.548 54.840 0.096 0.000 0.828 151 L CB 0.695 42.818 42.059 0.107 0.000 1.106 151 L HN 0.705 nan 8.230 nan 0.000 0.467 152 A N 2.505 125.388 122.820 0.105 0.000 2.401 152 A HA 0.197 4.517 4.320 -0.001 0.000 0.259 152 A C 0.793 178.478 177.584 0.167 0.000 1.103 152 A CA -0.293 51.810 52.037 0.109 0.000 0.789 152 A CB 0.614 19.664 19.000 0.083 0.000 1.035 152 A HN 0.916 nan 8.150 nan 0.000 0.491 153 Q N 0.363 120.239 119.800 0.128 0.000 2.172 153 Q HA -0.038 4.302 4.340 -0.001 0.000 0.200 153 Q C 0.506 176.643 176.000 0.229 0.000 0.964 153 Q CA 1.508 57.389 55.803 0.130 0.000 0.855 153 Q CB -0.092 28.695 28.738 0.082 0.000 0.918 153 Q HN 0.922 nan 8.270 nan 0.000 0.444 154 T N -1.565 113.088 114.554 0.165 0.000 2.885 154 T HA 0.437 4.787 4.350 -0.001 0.000 0.285 154 T C -0.323 174.232 174.700 -0.240 0.000 1.019 154 T CA -1.015 61.087 62.100 0.002 0.000 1.010 154 T CB 1.662 70.513 68.868 -0.030 0.000 1.022 154 T HN -0.006 nan 8.240 nan 0.000 0.466 155 L N 2.821 123.633 121.223 -0.686 0.000 2.640 155 L HA 0.167 4.507 4.340 -0.001 0.000 0.280 155 L C 0.016 176.636 176.870 -0.416 0.000 1.229 155 L CA 1.009 55.275 54.840 -0.956 0.000 0.919 155 L CB -0.199 41.342 42.059 -0.864 0.000 1.168 155 L HN 0.643 nan 8.230 nan 0.000 0.496 156 Q N 4.439 124.032 119.800 -0.343 0.000 2.297 156 Q HA 0.532 4.872 4.340 -0.001 0.000 0.269 156 Q C -1.096 174.836 176.000 -0.114 0.000 1.051 156 Q CA -0.601 55.120 55.803 -0.136 0.000 0.869 156 Q CB 2.074 30.767 28.738 -0.076 0.000 1.346 156 Q HN 0.756 nan 8.270 nan 0.000 0.457 157 Q N -0.917 118.879 119.800 -0.007 0.000 2.379 157 Q HA 0.894 5.234 4.340 -0.001 0.000 0.278 157 Q C -1.711 174.377 176.000 0.148 0.000 1.068 157 Q CA -1.133 54.695 55.803 0.042 0.000 0.816 157 Q CB 2.210 31.009 28.738 0.100 0.000 1.387 157 Q HN 0.534 nan 8.270 nan 0.000 0.413 158 A N 1.549 124.476 122.820 0.179 0.000 2.475 158 A HA 0.550 4.870 4.320 -0.001 0.000 0.301 158 A C -2.106 175.556 177.584 0.130 0.000 1.059 158 A CA -0.670 51.473 52.037 0.177 0.000 0.710 158 A CB 1.389 20.443 19.000 0.089 0.000 1.288 158 A HN 0.699 nan 8.150 nan 0.000 0.408 159 Y N 1.854 122.106 120.300 -0.081 0.000 2.436 159 Y HA 0.555 5.105 4.550 -0.000 0.000 0.343 159 Y C -0.991 174.787 175.900 -0.204 0.000 1.008 159 Y CA -0.647 57.220 58.100 -0.389 0.000 1.241 159 Y CB 0.789 39.090 38.460 -0.264 0.000 1.153 159 Y HN 0.458 nan 8.280 nan 0.000 0.521 160 L N 10.506 131.314 121.223 -0.691 0.000 2.492 160 L HA 0.462 4.802 4.340 -0.001 0.000 0.258 160 L C -2.425 174.126 176.870 -0.531 0.000 1.028 160 L CA -2.091 52.481 54.840 -0.447 0.000 0.900 160 L CB 1.373 43.322 42.059 -0.183 0.000 1.191 160 L HN 0.507 nan 8.230 nan 0.000 0.459 161 P HA 0.131 nan 4.420 nan 0.000 0.269 161 P C -0.371 176.809 177.300 -0.199 0.000 1.209 161 P CA -0.202 62.669 63.100 -0.381 0.000 0.776 161 P CB 0.462 31.983 31.700 -0.299 0.000 0.876 162 T N -0.624 113.839 114.554 -0.152 0.000 2.918 162 T HA 0.272 4.622 4.350 -0.001 0.000 0.302 162 T C 0.239 174.902 174.700 -0.063 0.000 1.045 162 T CA -0.562 61.481 62.100 -0.095 0.000 1.114 162 T CB 0.197 69.007 68.868 -0.096 0.000 0.965 162 T HN 0.156 nan 8.240 nan 0.000 0.540 163 V N 4.069 123.960 119.914 -0.038 0.000 2.384 163 V HA 0.324 4.444 4.120 -0.001 0.000 0.287 163 V C 0.207 176.270 176.094 -0.051 0.000 1.020 163 V CA -1.031 61.230 62.300 -0.065 0.000 0.850 163 V CB 1.016 32.795 31.823 -0.072 0.000 0.987 163 V HN 1.135 nan 8.190 nan 0.000 0.436 164 D N 2.966 123.333 120.400 -0.055 0.000 2.371 164 D HA -0.009 4.631 4.640 -0.001 0.000 0.242 164 D C 1.031 177.342 176.300 0.019 0.000 1.218 164 D CA -0.249 53.749 54.000 -0.002 0.000 0.945 164 D CB 0.648 41.450 40.800 0.003 0.000 1.137 164 D HN 0.394 nan 8.370 nan 0.000 0.464 165 Y N 1.107 121.379 120.300 -0.048 0.000 2.014 165 Y HA -0.311 4.239 4.550 -0.001 0.000 0.272 165 Y C 2.608 178.484 175.900 -0.040 0.000 1.164 165 Y CA 2.860 60.940 58.100 -0.034 0.000 1.114 165 Y CB -1.032 37.415 38.460 -0.022 0.000 0.961 165 Y HN 0.527 nan 8.280 nan 0.000 0.489 166 A N 0.247 123.010 122.820 -0.095 0.000 1.915 166 A HA -0.282 4.038 4.320 -0.001 0.000 0.220 166 A C 2.376 179.830 177.584 -0.217 0.000 1.198 166 A CA 2.667 54.597 52.037 -0.178 0.000 0.647 166 A CB -1.375 17.591 19.000 -0.057 0.000 0.825 166 A HN 0.624 nan 8.150 nan 0.000 0.456 167 I N -1.613 118.826 120.570 -0.219 0.000 2.286 167 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 167 I C 2.625 178.457 176.117 -0.475 0.000 1.104 167 I CA 1.104 62.196 61.300 -0.346 0.000 1.397 167 I CB -0.486 37.281 38.000 -0.389 0.000 1.072 167 I HN 0.512 nan 8.210 nan 0.000 0.417 168 c N 0.939 119.336 118.600 -0.338 0.000 2.435 168 c HA -0.082 4.488 4.570 -0.001 0.000 0.279 168 c C 3.089 177.165 174.090 -0.023 0.000 1.321 168 c CA 1.429 57.669 56.329 -0.148 0.000 1.752 168 c CB -1.033 41.481 42.510 0.005 0.000 1.959 168 c HN 0.621 nan 8.230 nan 0.000 0.500 169 S N -0.562 114.999 115.700 -0.232 0.000 2.593 169 S HA 0.041 4.510 4.470 -0.001 0.000 0.217 169 S C 1.501 176.040 174.600 -0.101 0.000 0.966 169 S CA 0.842 58.913 58.200 -0.215 0.000 0.914 169 S CB -0.151 62.672 63.200 -0.629 0.000 0.776 169 S HN 0.589 nan 8.310 nan 0.000 0.523 170 S N 0.900 116.560 115.700 -0.067 0.000 2.343 170 S HA 0.154 4.624 4.470 -0.001 0.000 0.212 170 S C 0.535 175.193 174.600 0.097 0.000 1.033 170 S CA 1.110 59.321 58.200 0.018 0.000 1.004 170 S CB -0.535 62.688 63.200 0.038 0.000 0.977 170 S HN 0.624 nan 8.310 nan 0.000 0.427 171 Y N -1.599 118.638 120.300 -0.104 0.000 2.877 171 Y HA -0.344 4.206 4.550 -0.001 0.000 0.467 171 Y C 1.249 177.019 175.900 -0.218 0.000 1.186 171 Y CA 1.236 59.233 58.100 -0.171 0.000 2.562 171 Y CB -1.347 37.080 38.460 -0.054 0.000 1.217 171 Y HN 0.385 nan 8.280 nan 0.000 0.628 172 W N 1.435 122.851 121.300 0.193 0.000 3.077 172 W HA 0.353 5.012 4.660 -0.001 0.000 0.266 172 W C 1.744 178.311 176.519 0.081 0.000 1.300 172 W CA 1.199 58.617 57.345 0.122 0.000 1.586 172 W CB -0.051 29.487 29.460 0.130 0.000 1.103 172 W HN 0.910 nan 8.180 nan 0.000 0.652 173 G N 1.413 110.360 108.800 0.245 0.000 2.651 173 G HA2 -0.495 3.465 3.960 -0.001 0.000 0.315 173 G HA3 -0.495 3.465 3.960 -0.001 0.000 0.315 173 G C 1.215 176.198 174.900 0.139 0.000 1.258 173 G CA 1.713 46.897 45.100 0.140 0.000 1.002 173 G HN 0.381 nan 8.290 nan 0.000 0.551 174 S N -1.005 114.770 115.700 0.125 0.000 2.561 174 S HA 0.085 4.554 4.470 -0.001 0.000 0.225 174 S C 2.008 176.687 174.600 0.132 0.000 0.977 174 S CA 1.925 60.189 58.200 0.107 0.000 0.926 174 S CB -0.148 63.098 63.200 0.077 0.000 0.769 174 S HN 0.847 nan 8.310 nan 0.000 0.533 175 T N 2.346 117.013 114.554 0.190 0.000 2.915 175 T HA 0.066 4.415 4.350 -0.001 0.000 0.269 175 T C 0.849 175.635 174.700 0.144 0.000 1.071 175 T CA 0.974 63.172 62.100 0.163 0.000 1.132 175 T CB -0.443 68.586 68.868 0.267 0.000 0.878 175 T HN 0.585 nan 8.240 nan 0.000 0.479 176 V N 0.019 120.027 119.914 0.157 0.000 2.481 176 V HA 0.641 4.761 4.120 -0.001 0.000 0.286 176 V C -0.360 175.887 176.094 0.254 0.000 1.042 176 V CA -1.298 61.084 62.300 0.135 0.000 0.928 176 V CB 1.403 33.263 31.823 0.062 0.000 0.986 176 V HN -0.097 nan 8.190 nan 0.000 0.462 177 K N 2.903 123.414 120.400 0.185 0.000 2.211 177 K HA 0.391 4.710 4.320 -0.001 0.000 0.237 177 K C 0.865 177.449 176.600 -0.026 0.000 1.002 177 K CA -0.727 55.635 56.287 0.126 0.000 0.885 177 K CB 1.210 33.713 32.500 0.005 0.000 1.136 177 K HN 0.769 nan 8.250 nan 0.000 0.448 178 N N 0.521 119.016 118.700 -0.343 0.000 2.453 178 N HA -0.131 4.608 4.740 -0.001 0.000 0.183 178 N C 0.483 175.838 175.510 -0.258 0.000 1.041 178 N CA 0.753 53.471 53.050 -0.554 0.000 0.900 178 N CB 0.280 38.394 38.487 -0.622 0.000 0.961 178 N HN 0.500 nan 8.380 nan 0.000 0.443 179 S N -0.451 115.143 115.700 -0.175 0.000 2.701 179 S HA 0.181 4.650 4.470 -0.001 0.000 0.220 179 S C 0.581 175.163 174.600 -0.029 0.000 0.954 179 S CA -0.107 58.018 58.200 -0.125 0.000 0.936 179 S CB -0.050 63.042 63.200 -0.179 0.000 0.777 179 S HN 0.180 nan 8.310 nan 0.000 0.518 180 M N 0.755 120.338 119.600 -0.028 0.000 2.716 180 M HA 0.568 5.047 4.480 -0.001 0.000 0.307 180 M C -1.237 175.081 176.300 0.029 0.000 1.223 180 M CA -0.823 54.480 55.300 0.006 0.000 0.871 180 M CB 2.444 35.029 32.600 -0.026 0.000 1.739 180 M HN -0.113 nan 8.290 nan 0.000 0.475 181 V N 0.561 120.513 119.914 0.065 0.000 2.680 181 V HA 0.452 4.572 4.120 -0.001 0.000 0.309 181 V C -0.994 175.181 176.094 0.134 0.000 1.052 181 V CA -0.720 61.631 62.300 0.085 0.000 0.908 181 V CB 2.011 33.868 31.823 0.058 0.000 1.001 181 V HN 0.951 nan 8.190 nan 0.000 0.431 182 c N 3.779 122.440 118.600 0.101 0.000 2.382 182 c HA 0.952 5.521 4.570 -0.001 0.000 0.327 182 c C 0.434 174.606 174.090 0.137 0.000 1.250 182 c CA -0.512 55.888 56.329 0.118 0.000 1.707 182 c CB 0.563 43.132 42.510 0.098 0.000 2.272 182 c HN 1.040 nan 8.230 nan 0.000 0.506 183 A N 2.494 125.443 122.820 0.216 0.000 2.515 183 A HA 0.946 5.265 4.320 -0.001 0.000 0.298 183 A C 0.112 177.766 177.584 0.117 0.000 1.059 183 A CA 0.482 52.587 52.037 0.113 0.000 0.698 183 A CB 0.995 20.026 19.000 0.051 0.000 1.289 183 A HN 2.370 nan 8.150 nan 0.000 0.404 184 G N 0.703 109.519 108.800 0.026 0.000 2.545 184 G HA2 0.410 4.370 3.960 -0.001 0.000 0.240 184 G HA3 0.410 4.370 3.960 -0.001 0.000 0.240 184 G C 1.403 176.347 174.900 0.072 0.000 1.172 184 G CA 1.438 46.553 45.100 0.026 0.000 0.949 184 G HN 2.847 nan 8.290 nan 0.000 0.574 185 G N -0.399 108.451 108.800 0.083 0.000 2.157 185 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.248 185 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.248 185 G C 0.853 175.778 174.900 0.042 0.000 0.979 185 G CA 1.422 46.574 45.100 0.087 0.000 0.650 185 G HN 2.252 nan 8.290 nan 0.000 0.529 186 D N 0.180 120.599 120.400 0.032 0.000 2.363 186 D HA 0.338 4.978 4.640 -0.001 0.000 0.226 186 D C 1.807 178.109 176.300 0.004 0.000 1.020 186 D CA 0.879 54.891 54.000 0.019 0.000 0.892 186 D CB -0.699 40.116 40.800 0.025 0.000 0.900 186 D HN 1.689 nan 8.370 nan 0.000 0.531 187 G N 0.604 109.404 108.800 -0.001 0.000 2.132 187 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.228 187 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.228 187 G C 0.035 174.939 174.900 0.007 0.000 1.000 187 G CA -0.209 44.887 45.100 -0.008 0.000 0.693 187 G HN 0.447 nan 8.290 nan 0.000 0.515 188 R N 0.391 120.912 120.500 0.035 0.000 2.505 188 R HA 0.277 4.617 4.340 -0.001 0.000 0.274 188 R C 0.769 177.093 176.300 0.040 0.000 0.955 188 R CA 1.549 57.674 56.100 0.041 0.000 1.109 188 R CB 0.123 30.449 30.300 0.044 0.000 0.890 188 R HN 0.984 nan 8.270 nan 0.000 0.415 189 S N 0.128 115.855 115.700 0.046 0.000 2.587 189 S HA 0.514 4.983 4.470 -0.001 0.000 0.269 189 S C -0.152 174.477 174.600 0.048 0.000 1.154 189 S CA -0.789 57.441 58.200 0.049 0.000 0.824 189 S CB 1.412 64.641 63.200 0.048 0.000 1.118 189 S HN 0.699 nan 8.310 nan 0.000 0.462 190 G N -0.711 108.111 108.800 0.037 0.000 2.634 190 G HA2 0.536 4.495 3.960 -0.001 0.000 0.255 190 G HA3 0.536 4.495 3.960 -0.001 0.000 0.255 190 G C -0.140 174.777 174.900 0.027 0.000 1.205 190 G CA -0.020 45.092 45.100 0.021 0.000 0.884 190 G HN 1.197 nan 8.290 nan 0.000 0.549 191 c N -1.621 117.004 118.600 0.042 0.000 3.293 191 c HA 0.472 5.042 4.570 -0.001 0.000 0.362 191 c C -0.634 173.504 174.090 0.079 0.000 1.539 191 c CA -0.702 55.662 56.329 0.059 0.000 1.201 191 c CB 0.617 43.164 42.510 0.062 0.000 1.770 191 c HN 0.846 nan 8.230 nan 0.000 0.440 192 Q N 0.881 120.734 119.800 0.088 0.000 2.247 192 Q HA 0.402 4.742 4.340 -0.001 0.000 0.288 192 Q C 0.972 177.056 176.000 0.140 0.000 1.079 192 Q CA 1.550 57.416 55.803 0.105 0.000 0.932 192 Q CB 0.363 29.155 28.738 0.089 0.000 1.133 192 Q HN 1.315 nan 8.270 nan 0.000 0.377 193 G N 2.746 111.648 108.800 0.171 0.000 2.339 193 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.209 193 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.209 193 G C 0.502 175.573 174.900 0.286 0.000 1.015 193 G CA 0.031 45.280 45.100 0.250 0.000 0.635 193 G HN 0.645 nan 8.290 nan 0.000 0.499 194 D N 1.334 121.850 120.400 0.194 0.000 2.317 194 D HA 0.154 4.794 4.640 -0.001 0.000 0.211 194 D C 1.370 177.744 176.300 0.122 0.000 0.966 194 D CA 0.817 54.914 54.000 0.162 0.000 0.876 194 D CB 0.076 40.932 40.800 0.094 0.000 0.927 194 D HN 0.367 nan 8.370 nan 0.000 0.519 195 S N -0.662 115.104 115.700 0.110 0.000 2.558 195 S HA 0.252 4.721 4.470 -0.001 0.000 0.287 195 S C 1.586 176.179 174.600 -0.012 0.000 1.321 195 S CA 0.823 59.062 58.200 0.064 0.000 1.048 195 S CB 1.000 64.298 63.200 0.163 0.000 0.844 195 S HN 0.482 nan 8.310 nan 0.000 0.512 196 G N 1.860 110.618 108.800 -0.070 0.000 2.284 196 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.247 196 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.247 196 G C 0.447 175.343 174.900 -0.007 0.000 1.012 196 G CA 0.088 45.137 45.100 -0.085 0.000 0.618 196 G HN 1.139 nan 8.290 nan 0.000 0.521 197 G N 1.068 109.889 108.800 0.036 0.000 2.616 197 G HA2 0.621 4.581 3.960 -0.001 0.000 0.268 197 G HA3 0.621 4.581 3.960 -0.001 0.000 0.268 197 G C -1.901 172.991 174.900 -0.013 0.000 1.213 197 G CA -0.303 44.817 45.100 0.033 0.000 0.926 197 G HN 0.369 nan 8.290 nan 0.000 0.523 198 P HA 0.206 nan 4.420 nan 0.000 0.278 198 P C -0.915 176.146 177.300 -0.398 0.000 1.238 198 P CA -0.438 62.470 63.100 -0.320 0.000 0.794 198 P CB 1.769 33.088 31.700 -0.636 0.000 0.955 199 L N 4.466 125.455 121.223 -0.390 0.000 2.280 199 L HA 0.351 4.691 4.340 -0.001 0.000 0.287 199 L C -0.176 176.496 176.870 -0.330 0.000 1.023 199 L CA -0.374 54.165 54.840 -0.501 0.000 0.819 199 L CB 0.161 41.671 42.059 -0.915 0.000 1.212 199 L HN 0.359 nan 8.230 nan 0.000 0.420 200 H N 4.549 123.527 119.070 -0.154 0.000 2.519 200 H HA 0.404 4.960 4.556 -0.000 0.000 0.316 200 H C -0.814 174.647 175.328 0.222 0.000 1.065 200 H CA -0.507 55.554 56.048 0.023 0.000 1.264 200 H CB 1.144 30.793 29.762 -0.188 0.000 1.413 200 H HN 0.598 nan 8.280 nan 0.000 0.465 201 c N 3.754 122.609 118.600 0.425 0.000 2.507 201 c HA 0.265 4.834 4.570 -0.001 0.000 0.319 201 c C 0.384 174.629 174.090 0.257 0.000 1.208 201 c CA -0.942 55.540 56.329 0.255 0.000 1.619 201 c CB 1.547 43.958 42.510 -0.165 0.000 2.230 201 c HN 0.658 nan 8.230 nan 0.000 0.492 202 L N 3.356 124.624 121.223 0.075 0.000 2.313 202 L HA 0.658 4.998 4.340 -0.001 0.000 0.282 202 L C -0.615 176.199 176.870 -0.094 0.000 1.092 202 L CA 0.643 55.365 54.840 -0.197 0.000 0.831 202 L CB 0.516 42.399 42.059 -0.294 0.000 1.159 202 L HN 0.570 nan 8.230 nan 0.000 0.442 203 V N 4.820 124.699 119.914 -0.058 0.000 2.612 203 V HA 0.322 4.442 4.120 -0.001 0.000 0.301 203 V C -0.041 176.045 176.094 -0.014 0.000 1.059 203 V CA -0.990 61.303 62.300 -0.012 0.000 0.886 203 V CB 1.595 33.459 31.823 0.069 0.000 1.007 203 V HN 0.845 nan 8.190 nan 0.000 0.426 204 N N 3.485 122.173 118.700 -0.020 0.000 2.714 204 N HA -0.203 4.537 4.740 -0.001 0.000 0.252 204 N C 1.115 176.605 175.510 -0.033 0.000 1.014 204 N CA 1.267 54.306 53.050 -0.019 0.000 0.735 204 N CB -0.752 37.734 38.487 -0.001 0.000 0.924 204 N HN 1.596 nan 8.380 nan 0.000 0.540 205 G N -1.135 107.628 108.800 -0.063 0.000 2.155 205 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.257 205 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.257 205 G C -0.140 174.700 174.900 -0.100 0.000 0.983 205 G CA 0.729 45.779 45.100 -0.084 0.000 0.676 205 G HN 0.684 nan 8.290 nan 0.000 0.528 206 Q N -0.803 118.944 119.800 -0.089 0.000 2.356 206 Q HA 0.598 4.937 4.340 -0.001 0.000 0.270 206 Q C -0.969 175.011 176.000 -0.034 0.000 1.058 206 Q CA -1.086 54.695 55.803 -0.037 0.000 0.802 206 Q CB 1.244 29.995 28.738 0.021 0.000 1.303 206 Q HN 0.185 nan 8.270 nan 0.000 0.444 207 Y N 1.068 121.436 120.300 0.113 0.000 2.402 207 Y HA 0.460 5.010 4.550 -0.001 0.000 0.333 207 Y C 0.243 176.262 175.900 0.199 0.000 1.076 207 Y CA 0.197 58.409 58.100 0.187 0.000 1.299 207 Y CB 1.368 39.971 38.460 0.238 0.000 1.197 207 Y HN 0.613 nan 8.280 nan 0.000 0.517 208 A N 2.739 125.815 122.820 0.428 0.000 2.401 208 A HA 0.702 5.022 4.320 -0.001 0.000 0.310 208 A C -1.296 176.504 177.584 0.361 0.000 1.075 208 A CA -0.842 51.387 52.037 0.319 0.000 0.746 208 A CB 0.966 20.099 19.000 0.223 0.000 1.277 208 A HN 0.461 nan 8.150 nan 0.000 0.425 209 V N 3.593 123.622 119.914 0.191 0.000 2.397 209 V HA 0.112 4.231 4.120 -0.001 0.000 0.262 209 V C 0.890 176.982 176.094 -0.003 0.000 1.047 209 V CA 0.252 62.606 62.300 0.090 0.000 1.003 209 V CB -0.405 31.439 31.823 0.035 0.000 1.037 209 V HN 1.006 nan 8.190 nan 0.000 0.480 210 H N 3.187 122.233 119.070 -0.040 0.000 2.595 210 H HA 0.283 4.838 4.556 -0.001 0.000 0.265 210 H C 1.021 176.303 175.328 -0.077 0.000 0.953 210 H CA 0.723 56.742 56.048 -0.048 0.000 1.197 210 H CB 1.513 31.238 29.762 -0.061 0.000 1.438 210 H HN 0.703 nan 8.280 nan 0.000 0.531 211 G N 0.500 109.274 108.800 -0.043 0.000 2.612 211 G HA2 0.451 4.411 3.960 -0.001 0.000 0.298 211 G HA3 0.451 4.411 3.960 -0.001 0.000 0.298 211 G C -1.365 173.561 174.900 0.043 0.000 1.336 211 G CA -0.337 44.748 45.100 -0.025 0.000 0.953 211 G HN -0.025 nan 8.290 nan 0.000 0.482 212 V N 1.069 121.060 119.914 0.129 0.000 2.417 212 V HA 0.385 4.505 4.120 -0.001 0.000 0.291 212 V C 0.431 176.630 176.094 0.175 0.000 1.024 212 V CA -0.643 61.713 62.300 0.093 0.000 0.861 212 V CB 1.598 33.411 31.823 -0.018 0.000 0.985 212 V HN 0.814 nan 8.190 nan 0.000 0.436 213 T N 3.530 118.182 114.554 0.163 0.000 2.829 213 T HA 0.084 4.433 4.350 -0.001 0.000 0.293 213 T C 1.004 175.654 174.700 -0.083 0.000 0.970 213 T CA 0.632 62.694 62.100 -0.063 0.000 1.168 213 T CB 1.070 69.914 68.868 -0.041 0.000 0.911 213 T HN 0.825 nan 8.240 nan 0.000 0.535 214 S N 2.501 118.094 115.700 -0.178 0.000 2.811 214 S HA 0.443 4.913 4.470 -0.001 0.000 0.237 214 S C -0.110 174.581 174.600 0.152 0.000 1.038 214 S CA -0.342 57.891 58.200 0.053 0.000 0.881 214 S CB 0.170 63.407 63.200 0.061 0.000 0.815 214 S HN 0.682 nan 8.310 nan 0.000 0.582 215 F N 0.326 120.153 119.950 -0.204 0.000 2.668 215 F HA 0.723 5.250 4.527 -0.000 0.000 0.309 215 F C -0.191 175.513 175.800 -0.161 0.000 1.117 215 F CA -0.809 57.087 58.000 -0.173 0.000 0.951 215 F CB 1.100 39.987 39.000 -0.187 0.000 1.323 215 F HN 0.048 nan 8.300 nan 0.000 0.451 216 V N 0.616 120.651 119.914 0.201 0.000 5.707 216 V HA 0.558 4.678 4.120 -0.001 0.000 0.154 216 V C 1.123 177.484 176.094 0.444 0.000 1.079 216 V CA 0.315 62.767 62.300 0.253 0.000 1.339 216 V CB 0.423 32.332 31.823 0.143 0.000 2.372 216 V HN 0.993 nan 8.190 nan 0.000 0.319 217 R N -0.207 120.385 120.500 0.154 0.000 2.394 217 R HA 0.455 4.795 4.340 -0.001 0.000 0.220 217 R C 1.829 178.159 176.300 0.050 0.000 0.887 217 R CA 0.231 56.380 56.100 0.081 0.000 1.034 217 R CB -0.224 30.109 30.300 0.055 0.000 1.179 217 R HN 0.536 nan 8.270 nan 0.000 0.561 218 L N 1.086 122.331 121.223 0.037 0.000 2.093 218 L HA 0.159 4.498 4.340 -0.001 0.000 0.208 218 L C 0.983 177.863 176.870 0.017 0.000 1.085 218 L CA 1.284 56.130 54.840 0.010 0.000 0.755 218 L CB -0.300 41.745 42.059 -0.022 0.000 0.904 218 L HN 0.488 nan 8.230 nan 0.000 0.435 219 G N -3.138 105.682 108.800 0.033 0.000 2.340 219 G HA2 0.064 4.024 3.960 -0.001 0.000 0.298 219 G HA3 0.064 4.024 3.960 -0.001 0.000 0.298 219 G C -0.778 174.155 174.900 0.054 0.000 1.498 219 G CA -0.652 44.470 45.100 0.036 0.000 0.847 219 G HN -0.165 nan 8.290 nan 0.000 0.594 220 c N 0.431 119.064 118.600 0.055 0.000 2.458 220 c HA 0.471 5.040 4.570 -0.001 0.000 0.343 220 c C 0.692 174.814 174.090 0.054 0.000 1.384 220 c CA 0.286 56.653 56.329 0.063 0.000 1.555 220 c CB -2.722 39.821 42.510 0.055 0.000 1.599 220 c HN 0.823 nan 8.230 nan 0.000 0.600 221 V N -0.955 118.953 119.914 -0.009 0.000 2.540 221 V HA 0.016 4.136 4.120 -0.001 0.000 0.254 221 V C -0.062 175.985 176.094 -0.078 0.000 1.822 221 V CA -0.652 61.617 62.300 -0.052 0.000 0.780 221 V CB 0.327 32.102 31.823 -0.079 0.000 1.333 221 V HN 0.292 nan 8.190 nan 0.000 0.471 222 T N 5.244 119.744 114.554 -0.090 0.000 2.902 222 T HA 0.348 4.698 4.350 -0.001 0.000 0.301 222 T C 0.979 175.555 174.700 -0.206 0.000 1.012 222 T CA 0.958 62.990 62.100 -0.114 0.000 1.151 222 T CB 0.177 68.982 68.868 -0.104 0.000 0.946 222 T HN 0.849 nan 8.240 nan 0.000 0.542 223 R N 0.375 120.726 120.500 -0.250 0.000 3.954 223 R HA -0.151 4.189 4.340 -0.001 0.000 0.422 223 R C -0.266 175.797 176.300 -0.394 0.000 1.091 223 R CA 1.185 56.983 56.100 -0.503 0.000 1.168 223 R CB -1.074 28.778 30.300 -0.747 0.000 1.752 223 R HN 0.515 nan 8.270 nan 0.000 0.547 224 K N 0.565 120.802 120.400 -0.273 0.000 2.530 224 K HA 0.297 4.616 4.320 -0.001 0.000 0.230 224 K C -2.592 174.060 176.600 0.088 0.000 1.002 224 K CA -1.864 54.209 56.287 -0.356 0.000 1.014 224 K CB 1.769 33.881 32.500 -0.647 0.000 1.286 224 K HN -0.142 nan 8.250 nan 0.000 0.480 225 P HA -0.036 nan 4.420 nan 0.000 0.269 225 P C -0.504 176.988 177.300 0.319 0.000 1.217 225 P CA -0.091 63.201 63.100 0.319 0.000 0.783 225 P CB 0.531 32.423 31.700 0.320 0.000 0.898 226 T N 1.087 115.709 114.554 0.112 0.000 2.930 226 T HA 0.229 4.578 4.350 -0.001 0.000 0.306 226 T C 0.096 174.562 174.700 -0.390 0.000 1.045 226 T CA -0.125 61.887 62.100 -0.147 0.000 1.134 226 T CB 0.075 68.823 68.868 -0.200 0.000 0.961 226 T HN 0.032 nan 8.240 nan 0.000 0.545 227 V N 3.922 123.356 119.914 -0.799 0.000 2.513 227 V HA 0.598 4.718 4.120 -0.001 0.000 0.299 227 V C -0.685 174.847 176.094 -0.936 0.000 1.035 227 V CA -0.806 60.944 62.300 -0.916 0.000 0.889 227 V CB 1.062 31.895 31.823 -1.650 0.000 0.988 227 V HN 0.755 nan 8.190 nan 0.000 0.440 228 F N 0.562 120.325 119.950 -0.311 0.000 2.551 228 F HA 0.466 4.993 4.527 -0.001 0.000 0.316 228 F C 0.754 176.477 175.800 -0.129 0.000 1.089 228 F CA -0.769 57.125 58.000 -0.177 0.000 0.915 228 F CB 1.878 40.807 39.000 -0.118 0.000 1.186 228 F HN 0.333 nan 8.300 nan 0.000 0.456 229 T N 2.272 116.868 114.554 0.070 0.000 2.867 229 T HA 0.049 4.399 4.350 -0.001 0.000 0.297 229 T C 0.278 175.043 174.700 0.107 0.000 0.989 229 T CA -0.167 61.957 62.100 0.041 0.000 1.159 229 T CB 0.065 68.881 68.868 -0.086 0.000 0.928 229 T HN 0.464 nan 8.240 nan 0.000 0.538 230 R N 3.823 124.412 120.500 0.148 0.000 2.248 230 R HA 0.205 4.545 4.340 -0.001 0.000 0.337 230 R C 1.046 177.467 176.300 0.202 0.000 1.085 230 R CA -0.317 55.863 56.100 0.133 0.000 0.934 230 R CB -0.043 30.300 30.300 0.073 0.000 1.034 230 R HN 0.527 nan 8.270 nan 0.000 0.465 231 V N 3.048 123.043 119.914 0.136 0.000 2.380 231 V HA -0.324 3.796 4.120 -0.001 0.000 0.251 231 V C 2.159 178.329 176.094 0.127 0.000 1.063 231 V CA 2.343 64.731 62.300 0.147 0.000 1.055 231 V CB -0.527 31.314 31.823 0.031 0.000 0.657 231 V HN 0.934 nan 8.190 nan 0.000 0.455 232 S N 1.164 116.881 115.700 0.027 0.000 2.419 232 S HA -0.172 4.298 4.470 -0.001 0.000 0.235 232 S C 1.982 176.563 174.600 -0.032 0.000 1.019 232 S CA 1.283 59.477 58.200 -0.010 0.000 0.982 232 S CB -0.573 62.612 63.200 -0.024 0.000 0.789 232 S HN 0.647 nan 8.310 nan 0.000 0.490 233 A N 0.062 122.827 122.820 -0.091 0.000 2.119 233 A HA 0.213 4.532 4.320 -0.001 0.000 0.216 233 A C 1.191 178.505 177.584 -0.449 0.000 1.152 233 A CA 0.467 52.310 52.037 -0.322 0.000 0.708 233 A CB -0.557 18.115 19.000 -0.546 0.000 0.805 233 A HN 0.649 nan 8.150 nan 0.000 0.460 234 Y N -0.968 119.363 120.300 0.053 0.000 2.636 234 Y HA 0.267 4.816 4.550 -0.001 0.000 0.260 234 Y C 1.501 177.516 175.900 0.191 0.000 1.177 234 Y CA -0.789 57.397 58.100 0.145 0.000 1.209 234 Y CB 0.278 38.825 38.460 0.144 0.000 1.166 234 Y HN 0.139 nan 8.280 nan 0.000 0.531 235 I N -0.671 120.002 120.570 0.171 0.000 2.202 235 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 235 I C 2.066 178.244 176.117 0.103 0.000 1.091 235 I CA 1.271 62.640 61.300 0.115 0.000 1.368 235 I CB -1.109 36.919 38.000 0.046 0.000 1.058 235 I HN 0.142 nan 8.210 nan 0.000 0.410 236 S N 0.014 115.776 115.700 0.103 0.000 2.370 236 S HA -0.245 4.224 4.470 -0.001 0.000 0.226 236 S C 1.694 176.358 174.600 0.107 0.000 1.033 236 S CA 1.424 59.672 58.200 0.080 0.000 1.011 236 S CB -0.563 62.683 63.200 0.077 0.000 0.852 236 S HN 0.593 nan 8.310 nan 0.000 0.457 237 W N 2.348 123.683 121.300 0.058 0.000 2.355 237 W HA -0.078 4.582 4.660 -0.001 0.000 0.309 237 W C 1.720 178.243 176.519 0.006 0.000 1.206 237 W CA 1.055 58.442 57.345 0.070 0.000 1.284 237 W CB -0.571 29.029 29.460 0.233 0.000 1.145 237 W HN 0.186 nan 8.180 nan 0.000 0.502 238 I N 0.914 121.486 120.570 0.002 0.000 2.127 238 I HA -0.417 3.753 4.170 -0.001 0.000 0.241 238 I C 2.073 177.958 176.117 -0.386 0.000 1.075 238 I CA 2.278 63.418 61.300 -0.268 0.000 1.334 238 I CB -0.999 36.982 38.000 -0.031 0.000 1.040 238 I HN 0.121 nan 8.210 nan 0.000 0.405 239 N N 0.628 119.193 118.700 -0.224 0.000 2.120 239 N HA -0.170 4.570 4.740 -0.001 0.000 0.188 239 N C 1.569 176.927 175.510 -0.254 0.000 1.024 239 N CA 1.375 54.294 53.050 -0.219 0.000 0.852 239 N CB -0.273 38.143 38.487 -0.118 0.000 1.003 239 N HN 0.404 nan 8.380 nan 0.000 0.424 240 N N 0.209 118.762 118.700 -0.244 0.000 2.104 240 N HA -0.118 4.622 4.740 -0.001 0.000 0.190 240 N C 1.632 176.942 175.510 -0.333 0.000 1.024 240 N CA 0.758 53.667 53.050 -0.236 0.000 0.853 240 N CB 0.076 38.458 38.487 -0.174 0.000 1.008 240 N HN -0.009 nan 8.380 nan 0.000 0.424 241 V N 1.515 121.099 119.914 -0.551 0.000 2.307 241 V HA -0.193 3.926 4.120 -0.001 0.000 0.245 241 V C 2.045 177.821 176.094 -0.531 0.000 1.045 241 V CA 1.448 63.396 62.300 -0.588 0.000 1.024 241 V CB -0.406 30.875 31.823 -0.904 0.000 0.651 241 V HN 0.310 nan 8.190 nan 0.000 0.449 242 I N 0.557 120.722 120.570 -0.675 0.000 2.394 242 I HA -0.172 3.998 4.170 -0.001 0.000 0.251 242 I C 2.496 178.458 176.117 -0.259 0.000 1.136 242 I CA 1.298 62.189 61.300 -0.681 0.000 1.425 242 I CB -0.511 37.014 38.000 -0.792 0.000 1.079 242 I HN 0.281 nan 8.210 nan 0.000 0.425 243 A N 0.295 122.991 122.820 -0.206 0.000 2.172 243 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 243 A C 2.018 179.567 177.584 -0.059 0.000 1.154 243 A CA 1.607 53.582 52.037 -0.104 0.000 0.701 243 A CB -0.401 18.540 19.000 -0.099 0.000 0.789 243 A HN 0.511 nan 8.150 nan 0.000 0.465 244 S N -1.597 114.064 115.700 -0.065 0.000 2.730 244 S HA 0.309 4.779 4.470 -0.001 0.000 0.244 244 S C 0.082 174.705 174.600 0.039 0.000 1.022 244 S CA -0.719 57.468 58.200 -0.020 0.000 1.014 244 S CB -0.111 63.061 63.200 -0.046 0.000 0.963 244 S HN 0.493 nan 8.310 nan 0.000 0.540 245 N N 0.000 118.773 118.700 0.122 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.181 53.050 0.219 0.000 0.885 245 N CB 0.000 38.718 38.487 0.384 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667