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 1eau_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.123 176.094 0.048 0.000 1.182 16 V CA 0.000 62.326 62.300 0.043 0.000 1.235 16 V CB 0.000 31.837 31.823 0.022 0.000 1.184 17 V N 3.133 123.077 119.914 0.051 0.000 2.539 17 V HA 0.773 4.892 4.120 -0.001 0.000 0.292 17 V C 1.255 177.381 176.094 0.053 0.000 1.045 17 V CA 0.781 63.111 62.300 0.050 0.000 0.945 17 V CB 1.291 33.143 31.823 0.048 0.000 0.993 17 V HN 1.634 nan 8.190 nan 0.000 0.464 18 G N 3.244 112.075 108.800 0.053 0.000 2.160 18 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.251 18 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.251 18 G C 0.431 175.374 174.900 0.071 0.000 1.008 18 G CA 0.057 45.193 45.100 0.059 0.000 0.724 18 G HN 1.336 nan 8.290 nan 0.000 0.514 19 G N -1.090 107.750 108.800 0.067 0.000 2.511 19 G HA2 0.889 4.849 3.960 -0.001 0.000 0.316 19 G HA3 0.889 4.849 3.960 -0.001 0.000 0.316 19 G C 0.134 175.080 174.900 0.076 0.000 1.210 19 G CA 0.517 45.663 45.100 0.077 0.000 0.969 19 G HN 1.346 nan 8.290 nan 0.000 0.492 20 T N -2.484 112.123 114.554 0.088 0.000 2.916 20 T HA 0.539 4.888 4.350 -0.001 0.000 0.292 20 T C -0.410 174.337 174.700 0.078 0.000 1.055 20 T CA -0.755 61.394 62.100 0.081 0.000 1.009 20 T CB 2.251 71.174 68.868 0.093 0.000 1.118 20 T HN 0.564 nan 8.240 nan 0.000 0.497 21 E N 0.716 120.960 120.200 0.074 0.000 2.376 21 E HA 0.429 4.778 4.350 -0.001 0.000 0.266 21 E C 0.041 176.712 176.600 0.117 0.000 1.009 21 E CA -0.604 55.848 56.400 0.088 0.000 0.902 21 E CB 0.491 30.250 29.700 0.098 0.000 0.972 21 E HN 0.852 nan 8.360 nan 0.000 0.439 22 A N 4.478 127.391 122.820 0.154 0.000 2.340 22 A HA 0.122 4.441 4.320 -0.001 0.000 0.268 22 A C 0.049 177.718 177.584 0.142 0.000 1.100 22 A CA -0.419 51.722 52.037 0.174 0.000 0.803 22 A CB 0.858 20.016 19.000 0.265 0.000 1.043 22 A HN 0.807 nan 8.150 nan 0.000 0.488 23 Q N 0.746 120.540 119.800 -0.011 0.000 2.394 23 Q HA 0.133 4.472 4.340 -0.001 0.000 0.248 23 Q C 0.892 176.781 176.000 -0.185 0.000 0.992 23 Q CA -0.271 55.467 55.803 -0.108 0.000 0.888 23 Q CB 0.530 29.178 28.738 -0.150 0.000 1.257 23 Q HN 0.766 nan 8.270 nan 0.000 0.462 24 R N 1.228 121.541 120.500 -0.311 0.000 2.133 24 R HA -0.197 4.143 4.340 -0.001 0.000 0.247 24 R C 0.789 177.073 176.300 -0.026 0.000 1.151 24 R CA 1.833 57.764 56.100 -0.281 0.000 0.971 24 R CB -0.159 30.040 30.300 -0.169 0.000 0.866 24 R HN 0.669 nan 8.270 nan 0.000 0.447 25 N N -1.051 117.584 118.700 -0.108 0.000 2.275 25 N HA 0.071 4.810 4.740 -0.001 0.000 0.236 25 N C 0.258 175.594 175.510 -0.290 0.000 1.154 25 N CA -0.088 52.862 53.050 -0.167 0.000 0.866 25 N CB 0.786 39.115 38.487 -0.263 0.000 1.093 25 N HN -0.131 nan 8.380 nan 0.000 0.515 26 S N -0.527 114.927 115.700 -0.410 0.000 2.406 26 S HA 0.076 4.545 4.470 -0.001 0.000 0.224 26 S C -0.249 173.692 174.600 -1.099 0.000 1.030 26 S CA 0.429 58.105 58.200 -0.873 0.000 0.958 26 S CB -0.185 62.315 63.200 -1.167 0.000 0.811 26 S HN 0.607 nan 8.310 nan 0.000 0.489 27 W N 2.074 123.254 121.300 -0.199 0.000 2.104 27 W HA 0.385 5.045 4.660 -0.001 0.000 0.291 27 W C -2.320 174.163 176.519 -0.061 0.000 0.936 27 W CA -1.580 55.630 57.345 -0.225 0.000 1.856 27 W CB 0.499 29.774 29.460 -0.308 0.000 2.036 27 W HN 0.047 nan 8.180 nan 0.000 0.393 28 P HA -0.144 nan 4.420 nan 0.000 0.234 28 P C 1.327 178.721 177.300 0.158 0.000 1.167 28 P CA 1.367 64.541 63.100 0.123 0.000 0.763 28 P CB 0.262 31.988 31.700 0.043 0.000 0.835 29 S N -2.002 113.815 115.700 0.196 0.000 2.528 29 S HA 0.003 4.473 4.470 -0.001 0.000 0.219 29 S C 1.101 175.824 174.600 0.204 0.000 0.985 29 S CA -0.312 58.002 58.200 0.190 0.000 0.914 29 S CB -0.673 62.649 63.200 0.204 0.000 0.776 29 S HN 0.078 nan 8.310 nan 0.000 0.526 30 Q N 1.864 121.807 119.800 0.237 0.000 2.337 30 Q HA 0.476 4.816 4.340 -0.001 0.000 0.270 30 Q C -0.410 175.753 176.000 0.270 0.000 1.002 30 Q CA -0.120 55.816 55.803 0.223 0.000 0.888 30 Q CB 0.345 29.180 28.738 0.162 0.000 1.222 30 Q HN 0.625 nan 8.270 nan 0.000 0.400 31 I N -0.498 120.249 120.570 0.295 0.000 3.042 31 I HA 0.686 4.856 4.170 -0.001 0.000 0.310 31 I C -0.904 175.463 176.117 0.417 0.000 1.117 31 I CA -0.808 60.672 61.300 0.300 0.000 1.003 31 I CB 2.427 40.523 38.000 0.160 0.000 1.228 31 I HN 0.444 nan 8.210 nan 0.000 0.443 32 S N 3.320 119.170 115.700 0.249 0.000 2.456 32 S HA 0.682 5.151 4.470 -0.001 0.000 0.316 32 S C -0.996 173.641 174.600 0.062 0.000 1.089 32 S CA -0.529 57.767 58.200 0.161 0.000 1.101 32 S CB 0.693 63.750 63.200 -0.238 0.000 0.995 32 S HN 0.719 nan 8.310 nan 0.000 0.468 33 L N 5.660 126.902 121.223 0.032 0.000 2.257 33 L HA 0.533 4.872 4.340 -0.001 0.000 0.290 33 L C -0.455 176.414 176.870 -0.002 0.000 1.044 33 L CA 0.492 55.335 54.840 0.005 0.000 0.810 33 L CB 0.957 43.017 42.059 0.001 0.000 1.193 33 L HN 0.752 nan 8.230 nan 0.000 0.425 34 Q N 4.335 124.178 119.800 0.071 0.000 2.365 34 Q HA 0.491 4.830 4.340 -0.001 0.000 0.269 34 Q C -1.564 174.686 176.000 0.417 0.000 1.061 34 Q CA -0.725 55.180 55.803 0.170 0.000 0.816 34 Q CB 2.532 31.335 28.738 0.109 0.000 1.325 34 Q HN 0.633 nan 8.270 nan 0.000 0.446 35 Y N -1.942 118.558 120.300 0.333 0.000 2.621 35 Y HA 0.479 5.027 4.550 -0.002 0.000 0.334 35 Y C 0.921 176.912 175.900 0.152 0.000 1.074 35 Y CA -1.283 57.011 58.100 0.323 0.000 1.149 35 Y CB 0.589 39.118 38.460 0.115 0.000 1.302 35 Y HN 0.571 nan 8.280 nan 0.000 0.501 36 S N 0.216 115.826 115.700 -0.149 0.000 2.478 36 S HA -0.177 4.293 4.470 -0.001 0.000 0.256 36 S C 0.542 175.042 174.600 -0.168 0.000 1.003 36 S CA 1.474 59.589 58.200 -0.142 0.000 0.976 36 S CB -0.980 62.172 63.200 -0.080 0.000 0.751 36 S HN 0.731 nan 8.310 nan 0.000 0.513 37 S N -0.760 114.829 115.700 -0.185 0.000 2.767 37 S HA 0.707 5.177 4.470 -0.001 0.000 0.300 37 S C -0.804 173.618 174.600 -0.297 0.000 1.123 37 S CA -1.073 57.047 58.200 -0.133 0.000 0.992 37 S CB 0.571 63.733 63.200 -0.064 0.000 1.138 37 S HN 0.402 nan 8.310 nan 0.000 0.550 38 W N -0.338 120.866 121.300 -0.160 0.000 2.689 38 W HA 0.729 5.389 4.660 0.001 0.000 0.340 38 W C -0.270 176.089 176.519 -0.268 0.000 1.060 38 W CA -0.617 56.595 57.345 -0.222 0.000 1.218 38 W CB 1.834 31.205 29.460 -0.149 0.000 1.410 38 W HN 0.926 nan 8.180 nan 0.000 0.528 39 A N 1.359 124.039 122.820 -0.232 0.000 2.356 39 A HA 0.459 4.779 4.320 -0.001 0.000 0.310 39 A C -1.449 176.073 177.584 -0.103 0.000 1.075 39 A CA -0.861 51.045 52.037 -0.219 0.000 0.746 39 A CB 0.543 19.340 19.000 -0.338 0.000 1.221 39 A HN 0.761 nan 8.150 nan 0.000 0.443 40 H N 1.162 120.203 119.070 -0.048 0.000 2.964 40 H HA 0.305 4.860 4.556 -0.001 0.000 0.328 40 H C 0.915 176.330 175.328 0.145 0.000 1.030 40 H CA 1.894 57.949 56.048 0.011 0.000 1.445 40 H CB 1.001 30.719 29.762 -0.074 0.000 1.449 40 H HN 0.579 nan 8.280 nan 0.000 0.581 41 T N 3.051 117.423 114.554 -0.303 0.000 2.980 41 T HA 0.248 4.597 4.350 -0.001 0.000 0.252 41 T C -0.420 174.142 174.700 -0.231 0.000 0.962 41 T CA 0.501 62.562 62.100 -0.065 0.000 0.932 41 T CB 0.186 69.192 68.868 0.231 0.000 1.188 41 T HN 0.622 nan 8.240 nan 0.000 0.500 42 c N -0.153 118.167 118.600 -0.467 0.000 3.318 42 c HA 0.801 5.371 4.570 -0.001 0.000 0.322 42 c C 0.820 174.884 174.090 -0.043 0.000 1.398 42 c CA -0.942 55.284 56.329 -0.171 0.000 1.339 42 c CB 1.248 43.711 42.510 -0.079 0.000 1.668 42 c HN 0.545 nan 8.230 nan 0.000 0.462 43 G N -0.371 108.526 108.800 0.161 0.000 2.671 43 G HA2 0.841 4.800 3.960 -0.001 0.000 0.275 43 G HA3 0.841 4.800 3.960 -0.001 0.000 0.275 43 G C -0.268 174.718 174.900 0.144 0.000 1.368 43 G CA 0.122 45.392 45.100 0.285 0.000 1.044 43 G HN 1.506 nan 8.290 nan 0.000 0.543 44 G N -2.646 106.244 108.800 0.151 0.000 2.441 44 G HA2 0.522 4.481 3.960 -0.001 0.000 0.294 44 G HA3 0.522 4.481 3.960 -0.001 0.000 0.294 44 G C -1.454 173.510 174.900 0.106 0.000 1.393 44 G CA -0.329 44.828 45.100 0.095 0.000 0.796 44 G HN 0.753 nan 8.290 nan 0.000 0.494 45 T N 0.594 115.202 114.554 0.091 0.000 2.841 45 T HA 0.483 4.833 4.350 -0.001 0.000 0.285 45 T C -0.637 174.131 174.700 0.113 0.000 0.991 45 T CA -0.377 61.784 62.100 0.102 0.000 0.966 45 T CB 1.741 70.654 68.868 0.074 0.000 0.962 45 T HN 0.603 nan 8.240 nan 0.000 0.438 46 L N 5.353 126.649 121.223 0.122 0.000 2.361 46 L HA 0.425 4.765 4.340 -0.001 0.000 0.278 46 L C 0.862 177.803 176.870 0.118 0.000 1.113 46 L CA 0.223 55.133 54.840 0.118 0.000 0.849 46 L CB -0.029 42.094 42.059 0.106 0.000 1.155 46 L HN 0.786 nan 8.230 nan 0.000 0.452 47 I N 0.633 121.281 120.570 0.131 0.000 4.323 47 I HA 0.435 4.604 4.170 -0.001 0.000 0.328 47 I C 0.291 176.478 176.117 0.116 0.000 1.310 47 I CA -0.216 61.149 61.300 0.109 0.000 1.186 47 I CB 0.060 38.111 38.000 0.085 0.000 1.130 47 I HN 0.390 nan 8.210 nan 0.000 0.411 48 R N 1.150 121.749 120.500 0.165 0.000 2.739 48 R HA 0.359 4.698 4.340 -0.001 0.000 0.271 48 R C 0.085 176.470 176.300 0.143 0.000 1.010 48 R CA -0.588 55.618 56.100 0.176 0.000 0.897 48 R CB 1.170 31.662 30.300 0.321 0.000 1.236 48 R HN 0.065 nan 8.270 nan 0.000 0.466 49 Q N 0.558 120.419 119.800 0.102 0.000 2.368 49 Q HA -0.152 4.187 4.340 -0.001 0.000 0.210 49 Q C 0.367 176.382 176.000 0.025 0.000 0.982 49 Q CA 1.815 57.653 55.803 0.058 0.000 0.884 49 Q CB 0.068 28.831 28.738 0.041 0.000 0.933 49 Q HN 0.581 nan 8.270 nan 0.000 0.460 50 N N -2.840 115.873 118.700 0.022 0.000 2.305 50 N HA 0.131 4.871 4.740 -0.001 0.000 0.248 50 N C -1.128 174.211 175.510 -0.285 0.000 1.290 50 N CA -0.423 52.550 53.050 -0.128 0.000 0.873 50 N CB 0.495 38.868 38.487 -0.191 0.000 1.261 50 N HN -0.006 nan 8.380 nan 0.000 0.504 51 W N 1.186 122.485 121.300 -0.002 0.000 2.957 51 W HA 0.584 5.244 4.660 -0.001 0.000 0.336 51 W C -0.973 175.551 176.519 0.007 0.000 1.087 51 W CA -0.686 56.656 57.345 -0.005 0.000 1.235 51 W CB 1.957 31.406 29.460 -0.018 0.000 1.399 51 W HN -0.288 nan 8.180 nan 0.000 0.480 52 V N 4.676 124.750 119.914 0.268 0.000 2.680 52 V HA 0.483 4.603 4.120 -0.001 0.000 0.309 52 V C -0.290 175.915 176.094 0.186 0.000 1.052 52 V CA -1.171 61.235 62.300 0.177 0.000 0.908 52 V CB 1.933 33.818 31.823 0.103 0.000 1.001 52 V HN 0.592 nan 8.190 nan 0.000 0.431 53 M N 3.894 123.573 119.600 0.132 0.000 2.205 53 M HA 0.656 5.135 4.480 -0.001 0.000 0.344 53 M C -0.499 175.833 176.300 0.054 0.000 1.085 53 M CA 0.300 55.661 55.300 0.102 0.000 1.001 53 M CB 1.571 34.222 32.600 0.084 0.000 1.626 53 M HN 0.853 nan 8.290 nan 0.000 0.442 54 T N 2.655 117.220 114.554 0.017 0.000 2.647 54 T HA 0.814 5.163 4.350 -0.001 0.000 0.295 54 T C -1.501 173.113 174.700 -0.142 0.000 1.126 54 T CA -0.427 61.645 62.100 -0.048 0.000 1.040 54 T CB 1.457 70.302 68.868 -0.039 0.000 1.472 54 T HN 0.815 nan 8.240 nan 0.000 0.500 55 A N 0.557 123.224 122.820 -0.255 0.000 2.327 55 A HA 0.725 5.044 4.320 -0.001 0.000 0.283 55 A C 1.516 178.783 177.584 -0.528 0.000 1.127 55 A CA 0.242 52.015 52.037 -0.440 0.000 0.810 55 A CB 0.277 18.898 19.000 -0.631 0.000 1.066 55 A HN 1.204 nan 8.150 nan 0.000 0.492 56 A N 1.259 123.665 122.820 -0.690 0.000 1.908 56 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 56 A C 1.799 178.990 177.584 -0.656 0.000 1.181 56 A CA 1.916 53.471 52.037 -0.804 0.000 0.627 56 A CB -1.164 16.943 19.000 -1.488 0.000 0.818 56 A HN 1.126 nan 8.150 nan 0.000 0.445 57 H N -2.007 116.683 119.070 -0.634 0.000 2.561 57 H HA -0.060 4.496 4.556 -0.001 0.000 0.278 57 H C 1.734 177.026 175.328 -0.060 0.000 1.014 57 H CA 1.181 57.149 56.048 -0.134 0.000 1.211 57 H CB -0.522 29.274 29.762 0.057 0.000 1.365 57 H HN 0.446 nan 8.280 nan 0.000 0.594 58 c N 1.164 119.585 118.600 -0.298 0.000 2.492 58 c HA 0.011 4.581 4.570 -0.001 0.000 0.279 58 c C 2.408 176.461 174.090 -0.061 0.000 1.335 58 c CA 0.619 56.863 56.329 -0.142 0.000 1.734 58 c CB -0.302 42.084 42.510 -0.206 0.000 2.027 58 c HN 0.663 nan 8.230 nan 0.000 0.496 59 V N -2.321 117.553 119.914 -0.067 0.000 3.177 59 V HA 0.261 4.381 4.120 -0.001 0.000 0.342 59 V C 0.891 177.003 176.094 0.030 0.000 1.379 59 V CA 0.562 62.854 62.300 -0.013 0.000 1.191 59 V CB -0.645 31.175 31.823 -0.005 0.000 1.167 59 V HN 0.205 nan 8.190 nan 0.000 0.471 60 D N 1.431 121.869 120.400 0.064 0.000 2.117 60 D HA -0.034 4.606 4.640 -0.001 0.000 0.198 60 D C 1.418 177.763 176.300 0.075 0.000 0.982 60 D CA 0.907 54.984 54.000 0.127 0.000 0.828 60 D CB 0.095 41.025 40.800 0.217 0.000 0.967 60 D HN 0.481 nan 8.370 nan 0.000 0.464 61 R N 1.480 121.997 120.500 0.029 0.000 2.543 61 R HA 0.006 4.345 4.340 -0.001 0.000 0.277 61 R C -0.090 176.208 176.300 -0.002 0.000 1.074 61 R CA -0.088 56.008 56.100 -0.006 0.000 1.076 61 R CB 0.488 30.747 30.300 -0.068 0.000 0.993 61 R HN -0.014 nan 8.270 nan 0.000 0.459 62 E N 4.706 124.908 120.200 0.004 0.000 2.222 62 E HA 0.019 4.368 4.350 -0.001 0.000 0.312 62 E C -0.413 176.192 176.600 0.007 0.000 1.263 62 E CA 0.084 56.492 56.400 0.014 0.000 1.356 62 E CB -0.068 29.641 29.700 0.015 0.000 1.180 62 E HN 0.179 nan 8.360 nan 0.000 0.494 63 L N 0.531 121.761 121.223 0.011 0.000 2.286 63 L HA 0.394 4.733 4.340 -0.001 0.000 0.265 63 L C 0.756 177.677 176.870 0.086 0.000 1.012 63 L CA -0.701 54.158 54.840 0.033 0.000 0.818 63 L CB 1.591 43.642 42.059 -0.012 0.000 1.337 63 L HN 0.050 nan 8.230 nan 0.000 0.438 64 T N 0.912 115.536 114.554 0.116 0.000 2.862 64 T HA 0.856 5.206 4.350 -0.001 0.000 0.276 64 T C -0.458 174.450 174.700 0.348 0.000 0.974 64 T CA -0.590 61.611 62.100 0.168 0.000 0.966 64 T CB 1.473 70.399 68.868 0.096 0.000 1.072 64 T HN 0.701 nan 8.240 nan 0.000 0.538 65 R N -1.673 118.860 120.500 0.055 0.000 3.112 65 R HA 0.545 4.884 4.340 -0.001 0.000 0.271 65 R C -2.534 173.688 176.300 -0.131 0.000 1.008 65 R CA -0.893 55.077 56.100 -0.217 0.000 0.903 65 R CB 0.351 30.183 30.300 -0.781 0.000 1.267 65 R HN 0.390 nan 8.270 nan 0.000 0.514 66 V N 2.223 122.068 119.914 -0.115 0.000 2.459 66 V HA 0.544 4.663 4.120 -0.001 0.000 0.295 66 V C -0.631 175.405 176.094 -0.097 0.000 1.029 66 V CA -0.690 61.570 62.300 -0.067 0.000 0.874 66 V CB 1.909 33.711 31.823 -0.035 0.000 0.985 66 V HN 0.549 nan 8.190 nan 0.000 0.438 67 V N 6.077 125.934 119.914 -0.096 0.000 2.378 67 V HA 0.493 4.612 4.120 -0.001 0.000 0.288 67 V C -0.109 175.912 176.094 -0.122 0.000 1.016 67 V CA -0.588 61.597 62.300 -0.193 0.000 0.840 67 V CB 1.714 33.409 31.823 -0.212 0.000 0.994 67 V HN 0.720 nan 8.190 nan 0.000 0.431 68 V N 1.787 121.616 119.914 -0.143 0.000 2.732 68 V HA 1.001 5.120 4.120 -0.001 0.000 0.310 68 V C 0.951 177.014 176.094 -0.052 0.000 1.053 68 V CA 0.129 62.410 62.300 -0.031 0.000 0.957 68 V CB 1.116 32.937 31.823 -0.004 0.000 1.018 68 V HN 1.473 nan 8.190 nan 0.000 0.452 69 G N 1.536 110.370 108.800 0.057 0.000 2.147 69 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.244 69 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.244 69 G C -0.071 174.850 174.900 0.034 0.000 1.005 69 G CA 0.518 45.651 45.100 0.056 0.000 0.713 69 G HN 1.371 nan 8.290 nan 0.000 0.515 70 E N -0.770 119.507 120.200 0.128 0.000 2.283 70 E HA 0.648 4.997 4.350 -0.001 0.000 0.278 70 E C 0.810 177.685 176.600 0.458 0.000 1.027 70 E CA -0.541 55.967 56.400 0.180 0.000 0.843 70 E CB 0.741 30.483 29.700 0.070 0.000 1.062 70 E HN 0.417 nan 8.360 nan 0.000 0.401 71 H N 2.821 122.048 119.070 0.263 0.000 2.176 71 H HA 0.332 4.887 4.556 -0.001 0.000 0.228 71 H C -0.548 175.010 175.328 0.384 0.000 0.879 71 H CA 0.062 56.302 56.048 0.320 0.000 1.027 71 H CB 0.500 30.351 29.762 0.148 0.000 1.356 71 H HN 0.401 nan 8.280 nan 0.000 0.425 72 N N 1.148 119.906 118.700 0.097 0.000 2.417 72 N HA 0.119 4.859 4.740 -0.001 0.000 0.274 72 N C 0.716 176.207 175.510 -0.033 0.000 0.987 72 N CA -0.121 52.934 53.050 0.008 0.000 0.912 72 N CB 1.343 39.841 38.487 0.018 0.000 1.177 72 N HN 0.364 nan 8.380 nan 0.000 0.490 73 L N 2.669 123.815 121.223 -0.129 0.000 2.093 73 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 73 L C 0.507 177.317 176.870 -0.099 0.000 1.085 73 L CA 1.154 55.857 54.840 -0.228 0.000 0.755 73 L CB -0.277 41.575 42.059 -0.345 0.000 0.904 73 L HN 0.596 nan 8.230 nan 0.000 0.435 74 N N -0.657 118.010 118.700 -0.054 0.000 2.546 74 N HA 0.230 4.970 4.740 -0.001 0.000 0.286 74 N C -0.659 174.848 175.510 -0.004 0.000 1.259 74 N CA -0.211 52.825 53.050 -0.023 0.000 0.939 74 N CB 0.636 39.112 38.487 -0.018 0.000 1.243 74 N HN 0.258 nan 8.380 nan 0.000 0.511 75 Q N -0.201 119.601 119.800 0.004 0.000 2.468 75 Q HA 0.199 4.538 4.340 -0.001 0.000 0.263 75 Q C -1.687 174.329 176.000 0.026 0.000 0.979 75 Q CA -0.787 55.026 55.803 0.017 0.000 0.932 75 Q CB 1.466 30.218 28.738 0.023 0.000 1.462 75 Q HN 0.323 nan 8.270 nan 0.000 0.403 76 N N 0.863 119.579 118.700 0.026 0.000 2.452 76 N HA 0.041 4.780 4.740 -0.001 0.000 0.266 76 N C -0.147 175.373 175.510 0.016 0.000 1.209 76 N CA 0.765 53.832 53.050 0.029 0.000 0.929 76 N CB 0.490 38.992 38.487 0.025 0.000 1.063 76 N HN 0.536 nan 8.380 nan 0.000 0.472 77 N N 2.322 121.024 118.700 0.003 0.000 2.392 77 N HA 0.147 4.886 4.740 -0.001 0.000 0.177 77 N C 0.740 176.200 175.510 -0.084 0.000 1.066 77 N CA 0.356 53.390 53.050 -0.027 0.000 0.895 77 N CB 0.367 38.837 38.487 -0.027 0.000 0.988 77 N HN 0.731 nan 8.380 nan 0.000 0.457 78 G N 0.725 109.488 108.800 -0.062 0.000 2.153 78 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.252 78 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.252 78 G C 0.710 175.531 174.900 -0.132 0.000 0.994 78 G CA 1.111 46.169 45.100 -0.070 0.000 0.698 78 G HN 0.470 nan 8.290 nan 0.000 0.521 79 T N -2.939 111.500 114.554 -0.191 0.000 3.087 79 T HA 0.472 4.821 4.350 -0.001 0.000 0.283 79 T C 0.285 174.872 174.700 -0.188 0.000 0.956 79 T CA 0.455 62.398 62.100 -0.261 0.000 0.894 79 T CB 0.869 69.359 68.868 -0.630 0.000 1.160 79 T HN 0.328 nan 8.240 nan 0.000 0.532 80 E N 1.950 122.034 120.200 -0.193 0.000 2.349 80 E HA 0.553 4.903 4.350 -0.001 0.000 0.265 80 E C -0.308 176.066 176.600 -0.377 0.000 1.064 80 E CA -0.228 55.970 56.400 -0.337 0.000 0.886 80 E CB 0.618 29.995 29.700 -0.539 0.000 1.036 80 E HN 0.432 nan 8.360 nan 0.000 0.413 81 Q N 1.381 120.907 119.800 -0.456 0.000 2.304 81 Q HA 0.376 4.715 4.340 -0.001 0.000 0.270 81 Q C -1.356 174.378 176.000 -0.443 0.000 1.035 81 Q CA -0.662 54.960 55.803 -0.302 0.000 0.781 81 Q CB 1.597 30.258 28.738 -0.128 0.000 1.261 81 Q HN 0.503 nan 8.270 nan 0.000 0.444 82 Y N 0.888 121.129 120.300 -0.099 0.000 2.342 82 Y HA 0.507 5.057 4.550 -0.001 0.000 0.338 82 Y C -0.152 175.659 175.900 -0.148 0.000 0.965 82 Y CA -0.887 57.118 58.100 -0.158 0.000 1.159 82 Y CB 1.207 39.541 38.460 -0.211 0.000 1.157 82 Y HN 0.268 nan 8.280 nan 0.000 0.486 83 V N 1.988 121.876 119.914 -0.042 0.000 2.769 83 V HA 0.794 4.913 4.120 -0.001 0.000 0.312 83 V C 0.459 176.500 176.094 -0.089 0.000 1.061 83 V CA -1.121 61.144 62.300 -0.058 0.000 0.931 83 V CB 1.796 33.582 31.823 -0.061 0.000 1.010 83 V HN 0.912 nan 8.190 nan 0.000 0.433 84 G N 1.229 109.986 108.800 -0.073 0.000 2.504 84 G HA2 0.525 4.485 3.960 -0.001 0.000 0.288 84 G HA3 0.525 4.485 3.960 -0.001 0.000 0.288 84 G C -0.714 174.154 174.900 -0.053 0.000 1.182 84 G CA -0.475 44.589 45.100 -0.059 0.000 0.894 84 G HN 0.619 nan 8.290 nan 0.000 0.521 85 V N 1.254 121.154 119.914 -0.024 0.000 2.348 85 V HA 0.182 4.302 4.120 -0.001 0.000 0.270 85 V C 0.965 177.039 176.094 -0.034 0.000 1.037 85 V CA -0.228 62.051 62.300 -0.035 0.000 0.872 85 V CB 0.940 32.765 31.823 0.002 0.000 1.002 85 V HN 0.991 nan 8.190 nan 0.000 0.464 86 Q N 3.681 123.433 119.800 -0.081 0.000 2.356 86 Q HA 0.303 4.642 4.340 -0.001 0.000 0.205 86 Q C 0.464 176.426 176.000 -0.064 0.000 0.901 86 Q CA 0.249 56.012 55.803 -0.067 0.000 0.938 86 Q CB 0.819 29.507 28.738 -0.083 0.000 1.081 86 Q HN 0.600 nan 8.270 nan 0.000 0.517 87 K N 0.743 121.093 120.400 -0.084 0.000 2.561 87 K HA 0.436 4.755 4.320 -0.001 0.000 0.254 87 K C -1.919 174.685 176.600 0.007 0.000 0.942 87 K CA -0.470 55.794 56.287 -0.038 0.000 0.818 87 K CB 1.708 34.174 32.500 -0.058 0.000 1.306 87 K HN 0.140 nan 8.250 nan 0.000 0.435 88 I N 3.870 124.477 120.570 0.061 0.000 2.406 88 I HA 0.338 4.508 4.170 -0.001 0.000 0.290 88 I C -0.715 175.488 176.117 0.143 0.000 0.999 88 I CA -1.087 60.274 61.300 0.101 0.000 1.124 88 I CB 2.054 40.102 38.000 0.079 0.000 1.289 88 I HN 0.203 nan 8.210 nan 0.000 0.441 89 V N 7.310 127.347 119.914 0.204 0.000 2.327 89 V HA 0.275 4.395 4.120 -0.001 0.000 0.272 89 V C 0.124 176.402 176.094 0.307 0.000 1.019 89 V CA -0.633 61.805 62.300 0.229 0.000 0.814 89 V CB 1.306 33.255 31.823 0.210 0.000 1.040 89 V HN 0.396 nan 8.190 nan 0.000 0.440 90 V N 3.268 123.323 119.914 0.236 0.000 2.834 90 V HA 0.215 4.334 4.120 -0.001 0.000 0.301 90 V C 0.737 176.965 176.094 0.224 0.000 1.066 90 V CA -0.538 61.880 62.300 0.197 0.000 1.052 90 V CB 1.160 33.073 31.823 0.149 0.000 1.021 90 V HN 0.786 nan 8.190 nan 0.000 0.480 91 H N 5.453 124.500 119.070 -0.038 0.000 2.964 91 H HA 0.057 4.612 4.556 -0.001 0.000 0.328 91 H C -1.700 173.606 175.328 -0.036 0.000 1.030 91 H CA -1.177 54.695 56.048 -0.293 0.000 1.445 91 H CB 1.603 31.032 29.762 -0.555 0.000 1.449 91 H HN 0.386 nan 8.280 nan 0.000 0.581 92 P HA -0.191 nan 4.420 nan 0.000 0.217 92 P C 0.483 177.758 177.300 -0.042 0.000 1.148 92 P CA 1.366 64.335 63.100 -0.218 0.000 0.834 92 P CB 0.025 31.474 31.700 -0.418 0.000 0.783 93 Y N -3.261 117.007 120.300 -0.052 0.000 2.466 93 Y HA 0.097 4.646 4.550 -0.001 0.000 0.272 93 Y C 1.068 176.928 175.900 -0.067 0.000 1.169 93 Y CA -1.336 56.602 58.100 -0.269 0.000 1.285 93 Y CB -0.966 36.864 38.460 -1.049 0.000 1.078 93 Y HN 0.098 nan 8.280 nan 0.000 0.523 94 W N 2.224 123.616 121.300 0.153 0.000 2.210 94 W HA 0.108 4.767 4.660 -0.002 0.000 0.330 94 W C -0.660 175.925 176.519 0.110 0.000 1.334 94 W CA 0.099 57.544 57.345 0.168 0.000 1.227 94 W CB 0.643 30.182 29.460 0.131 0.000 1.178 94 W HN 0.002 nan 8.180 nan 0.000 0.560 95 N N 3.666 121.852 118.700 -0.857 0.000 2.531 95 N HA 0.139 4.878 4.740 -0.001 0.000 0.268 95 N C 0.788 175.538 175.510 -1.268 0.000 1.023 95 N CA -0.139 52.443 53.050 -0.779 0.000 0.896 95 N CB 1.414 39.653 38.487 -0.413 0.000 1.233 95 N HN 0.358 nan 8.380 nan 0.000 0.512 96 T N 1.090 115.105 114.554 -0.899 0.000 2.602 96 T HA -0.292 4.057 4.350 -0.001 0.000 0.264 96 T C 0.141 174.627 174.700 -0.358 0.000 1.085 96 T CA 2.298 64.128 62.100 -0.449 0.000 1.164 96 T CB -0.543 68.252 68.868 -0.122 0.000 0.860 96 T HN 0.766 nan 8.240 nan 0.000 0.442 97 D N 1.548 121.770 120.400 -0.297 0.000 3.032 97 D HA 0.387 5.027 4.640 -0.001 0.000 0.241 97 D C -0.026 176.114 176.300 -0.267 0.000 1.196 97 D CA -0.173 53.701 54.000 -0.209 0.000 0.927 97 D CB -0.133 40.581 40.800 -0.144 0.000 1.129 97 D HN 0.213 nan 8.370 nan 0.000 0.458 98 D N -1.374 118.795 120.400 -0.384 0.000 2.879 98 D HA 0.502 5.141 4.640 -0.001 0.000 0.346 98 D C 0.294 176.427 176.300 -0.277 0.000 1.390 98 D CA 0.111 53.906 54.000 -0.342 0.000 0.838 98 D CB 0.661 41.253 40.800 -0.347 0.000 1.416 98 D HN 0.066 nan 8.370 nan 0.000 0.493 99 A N -1.067 121.737 122.820 -0.028 0.000 3.775 99 A HA 0.226 4.545 4.320 -0.001 0.000 0.237 99 A C 1.424 179.010 177.584 0.003 0.000 0.836 99 A CA 1.782 53.822 52.037 0.004 0.000 1.637 99 A CB -2.112 16.892 19.000 0.006 0.000 0.938 99 A HN 2.087 nan 8.150 nan 0.000 0.721 100 G N -3.035 105.820 108.800 0.090 0.000 2.472 100 G HA2 0.261 4.220 3.960 -0.001 0.000 0.205 100 G HA3 0.261 4.220 3.960 -0.001 0.000 0.205 100 G C 0.358 175.380 174.900 0.204 0.000 1.270 100 G CA 0.603 45.709 45.100 0.010 0.000 0.974 100 G HN 1.919 nan 8.290 nan 0.000 0.542 101 Y N -1.383 119.005 120.300 0.147 0.000 4.409 101 Y HA -0.162 4.388 4.550 -0.001 0.000 0.228 101 Y C 0.940 176.791 175.900 -0.080 0.000 1.108 101 Y CA 0.996 59.066 58.100 -0.050 0.000 1.955 101 Y CB -1.752 36.773 38.460 0.108 0.000 1.615 101 Y HN 0.714 nan 8.280 nan 0.000 0.665 102 D N 1.644 122.003 120.400 -0.069 0.000 2.600 102 D HA 0.404 5.044 4.640 -0.001 0.000 0.226 102 D C -0.026 175.976 176.300 -0.496 0.000 1.119 102 D CA 0.461 54.170 54.000 -0.485 0.000 1.051 102 D CB -0.450 40.201 40.800 -0.249 0.000 1.106 102 D HN 0.486 nan 8.370 nan 0.000 0.491 103 I N 0.503 120.770 120.570 -0.505 0.000 2.775 103 I HA 0.636 4.805 4.170 -0.001 0.000 0.295 103 I C -1.902 174.081 176.117 -0.222 0.000 1.287 103 I CA -0.594 60.472 61.300 -0.390 0.000 1.029 103 I CB 1.796 39.464 38.000 -0.554 0.000 1.282 103 I HN 0.167 nan 8.210 nan 0.000 0.426 104 A N 7.364 130.159 122.820 -0.042 0.000 2.547 104 A HA 0.772 5.091 4.320 -0.001 0.000 0.297 104 A C -2.061 175.649 177.584 0.210 0.000 1.056 104 A CA -0.532 51.581 52.037 0.127 0.000 0.688 104 A CB 1.638 20.634 19.000 -0.007 0.000 1.282 104 A HN 0.617 nan 8.150 nan 0.000 0.400 105 L N 2.083 123.486 121.223 0.299 0.000 2.329 105 L HA 0.604 4.943 4.340 -0.001 0.000 0.279 105 L C -0.965 176.129 176.870 0.374 0.000 1.014 105 L CA -0.570 54.452 54.840 0.303 0.000 0.814 105 L CB 1.592 43.741 42.059 0.151 0.000 1.257 105 L HN 0.611 nan 8.230 nan 0.000 0.424 106 L N 3.106 124.526 121.223 0.329 0.000 2.333 106 L HA 0.563 4.902 4.340 -0.001 0.000 0.280 106 L C -0.247 176.558 176.870 -0.109 0.000 1.004 106 L CA -0.666 54.252 54.840 0.130 0.000 0.820 106 L CB 1.935 44.029 42.059 0.058 0.000 1.247 106 L HN 0.547 nan 8.230 nan 0.000 0.416 107 R N 3.203 123.422 120.500 -0.467 0.000 2.265 107 R HA 0.535 4.874 4.340 -0.001 0.000 0.314 107 R C -0.762 175.255 176.300 -0.471 0.000 1.053 107 R CA -0.301 55.214 56.100 -0.974 0.000 0.931 107 R CB 0.618 30.261 30.300 -1.094 0.000 1.024 107 R HN 0.581 nan 8.270 nan 0.000 0.457 108 L N 3.920 124.889 121.223 -0.423 0.000 2.418 108 L HA 0.301 4.640 4.340 -0.001 0.000 0.265 108 L C 1.375 178.120 176.870 -0.208 0.000 1.143 108 L CA -0.337 54.364 54.840 -0.232 0.000 0.809 108 L CB 1.285 43.245 42.059 -0.165 0.000 1.124 108 L HN 0.867 nan 8.230 nan 0.000 0.456 109 A N 1.542 124.283 122.820 -0.132 0.000 2.067 109 A HA -0.072 4.247 4.320 -0.001 0.000 0.219 109 A C 0.786 178.318 177.584 -0.087 0.000 1.158 109 A CA 1.295 53.273 52.037 -0.098 0.000 0.661 109 A CB -0.100 18.864 19.000 -0.061 0.000 0.801 109 A HN 0.721 nan 8.150 nan 0.000 0.452 110 Q N -1.647 118.101 119.800 -0.086 0.000 2.462 110 Q HA 0.517 4.857 4.340 -0.001 0.000 0.285 110 Q C -1.160 174.800 176.000 -0.066 0.000 1.035 110 Q CA -0.393 55.372 55.803 -0.064 0.000 0.799 110 Q CB 1.737 30.451 28.738 -0.041 0.000 1.452 110 Q HN 0.140 nan 8.270 nan 0.000 0.404 111 S N 0.685 116.357 115.700 -0.047 0.000 2.548 111 S HA 0.462 4.932 4.470 -0.001 0.000 0.277 111 S C -0.010 174.579 174.600 -0.020 0.000 1.315 111 S CA -0.462 57.719 58.200 -0.032 0.000 1.050 111 S CB 0.273 63.464 63.200 -0.015 0.000 0.918 111 S HN 0.511 nan 8.310 nan 0.000 0.497 112 V N 1.679 121.585 119.914 -0.013 0.000 3.036 112 V HA 0.570 4.690 4.120 -0.001 0.000 0.308 112 V C 0.313 176.410 176.094 0.005 0.000 1.070 112 V CA -0.622 61.674 62.300 -0.007 0.000 1.056 112 V CB 0.856 32.676 31.823 -0.005 0.000 1.084 112 V HN 0.692 nan 8.190 nan 0.000 0.471 113 T N 4.594 119.153 114.554 0.008 0.000 2.799 113 T HA 0.570 4.919 4.350 -0.001 0.000 0.286 113 T C -0.111 174.604 174.700 0.025 0.000 0.973 113 T CA -0.244 61.865 62.100 0.015 0.000 1.035 113 T CB 0.619 69.496 68.868 0.014 0.000 0.932 113 T HN 0.589 nan 8.240 nan 0.000 0.469 114 L N 4.610 125.848 121.223 0.025 0.000 2.350 114 L HA 0.550 4.889 4.340 -0.001 0.000 0.275 114 L C 0.474 177.358 176.870 0.024 0.000 1.099 114 L CA -0.694 54.164 54.840 0.029 0.000 0.808 114 L CB 0.606 42.680 42.059 0.025 0.000 1.149 114 L HN 0.783 nan 8.230 nan 0.000 0.442 115 N N -1.009 117.706 118.700 0.025 0.000 3.587 115 N HA 0.154 4.894 4.740 -0.001 0.000 0.339 115 N C 0.210 175.687 175.510 -0.054 0.000 1.636 115 N CA -0.215 52.838 53.050 0.004 0.000 0.788 115 N CB 0.274 38.795 38.487 0.056 0.000 2.205 115 N HN 0.321 nan 8.380 nan 0.000 0.600 116 S N -2.111 113.483 115.700 -0.177 0.000 2.489 116 S HA 0.011 4.480 4.470 -0.001 0.000 0.228 116 S C 0.594 174.972 174.600 -0.369 0.000 0.995 116 S CA 0.506 58.506 58.200 -0.334 0.000 0.934 116 S CB -0.752 62.151 63.200 -0.496 0.000 0.771 116 S HN 0.537 nan 8.310 nan 0.000 0.522 117 Y N 1.022 121.310 120.300 -0.019 0.000 2.478 117 Y HA 0.474 5.024 4.550 -0.001 0.000 0.261 117 Y C 0.338 176.247 175.900 0.016 0.000 1.127 117 Y CA -0.492 57.603 58.100 -0.008 0.000 1.288 117 Y CB 0.519 38.975 38.460 -0.006 0.000 1.084 117 Y HN 0.092 nan 8.280 nan 0.000 0.530 118 V N 2.038 122.032 119.914 0.133 0.000 2.398 118 V HA 0.384 4.504 4.120 -0.001 0.000 0.282 118 V C -0.632 175.499 176.094 0.062 0.000 1.014 118 V CA -0.734 61.625 62.300 0.098 0.000 0.838 118 V CB 1.047 32.920 31.823 0.083 0.000 1.018 118 V HN 0.007 nan 8.190 nan 0.000 0.432 119 Q N 3.027 122.868 119.800 0.067 0.000 2.484 119 Q HA 0.647 4.987 4.340 -0.001 0.000 0.285 119 Q C -0.926 175.122 176.000 0.080 0.000 1.097 119 Q CA -0.810 55.027 55.803 0.056 0.000 0.802 119 Q CB 3.331 32.091 28.738 0.036 0.000 1.444 119 Q HN 0.585 nan 8.270 nan 0.000 0.429 120 L N 0.687 121.955 121.223 0.075 0.000 2.349 120 L HA 0.469 4.809 4.340 -0.001 0.000 0.275 120 L C 0.978 177.911 176.870 0.104 0.000 1.115 120 L CA -0.591 54.302 54.840 0.088 0.000 0.820 120 L CB 0.600 42.704 42.059 0.075 0.000 1.135 120 L HN 0.622 nan 8.230 nan 0.000 0.445 121 G N 1.663 110.537 108.800 0.123 0.000 2.467 121 G HA2 0.380 4.339 3.960 -0.001 0.000 0.257 121 G HA3 0.380 4.339 3.960 -0.001 0.000 0.257 121 G C -0.358 174.615 174.900 0.121 0.000 1.227 121 G CA -0.372 44.819 45.100 0.152 0.000 0.835 121 G HN 0.508 nan 8.290 nan 0.000 0.556 122 V N 3.039 123.035 119.914 0.135 0.000 2.465 122 V HA 0.671 4.790 4.120 -0.001 0.000 0.279 122 V C 0.001 176.141 176.094 0.077 0.000 1.045 122 V CA -0.906 61.454 62.300 0.099 0.000 0.938 122 V CB 0.697 32.581 31.823 0.101 0.000 0.986 122 V HN 0.523 nan 8.190 nan 0.000 0.467 123 L N 7.541 128.785 121.223 0.034 0.000 2.360 123 L HA 0.605 4.944 4.340 -0.001 0.000 0.271 123 L C -1.818 175.018 176.870 -0.057 0.000 1.057 123 L CA -1.828 53.002 54.840 -0.017 0.000 0.803 123 L CB 1.641 43.693 42.059 -0.012 0.000 1.207 123 L HN 0.564 nan 8.230 nan 0.000 0.445 124 P HA 0.155 nan 4.420 nan 0.000 0.276 124 P C -0.895 176.350 177.300 -0.091 0.000 1.252 124 P CA -0.718 62.267 63.100 -0.192 0.000 0.802 124 P CB 0.894 32.264 31.700 -0.550 0.000 1.035 125 R N 0.639 121.112 120.500 -0.046 0.000 2.594 125 R HA 0.350 4.690 4.340 -0.001 0.000 0.272 125 R C -0.026 176.257 176.300 -0.027 0.000 1.074 125 R CA -0.370 55.717 56.100 -0.022 0.000 1.105 125 R CB 0.215 30.512 30.300 -0.003 0.000 1.008 125 R HN 0.611 nan 8.270 nan 0.000 0.472 126 A N 1.883 124.693 122.820 -0.017 0.000 2.546 126 A HA 0.311 4.630 4.320 -0.001 0.000 0.243 126 A C 1.225 178.798 177.584 -0.019 0.000 1.063 126 A CA 0.796 52.824 52.037 -0.016 0.000 0.757 126 A CB -0.305 18.690 19.000 -0.008 0.000 0.991 126 A HN 1.095 nan 8.150 nan 0.000 0.503 127 G N 2.024 110.807 108.800 -0.028 0.000 2.179 127 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.260 127 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.260 127 G C 0.456 175.349 174.900 -0.012 0.000 0.977 127 G CA 0.528 45.611 45.100 -0.028 0.000 0.641 127 G HN 1.262 nan 8.290 nan 0.000 0.533 128 T N 2.465 117.019 114.554 -0.000 0.000 2.817 128 T HA 0.483 4.832 4.350 -0.001 0.000 0.295 128 T C 0.448 175.183 174.700 0.058 0.000 0.958 128 T CA 0.306 62.427 62.100 0.035 0.000 1.157 128 T CB 0.997 69.900 68.868 0.059 0.000 0.898 128 T HN 0.232 nan 8.240 nan 0.000 0.536 129 I N 4.356 124.952 120.570 0.044 0.000 2.404 129 I HA 0.365 4.535 4.170 -0.001 0.000 0.293 129 I C 0.233 176.369 176.117 0.031 0.000 0.992 129 I CA -0.893 60.429 61.300 0.035 0.000 1.149 129 I CB 1.511 39.514 38.000 0.005 0.000 1.315 129 I HN 0.484 nan 8.210 nan 0.000 0.446 130 L N 4.656 125.888 121.223 0.015 0.000 2.350 130 L HA 0.515 4.855 4.340 -0.001 0.000 0.275 130 L C 0.859 177.709 176.870 -0.034 0.000 1.099 130 L CA -0.531 54.287 54.840 -0.037 0.000 0.808 130 L CB 1.212 43.203 42.059 -0.113 0.000 1.149 130 L HN 0.687 nan 8.230 nan 0.000 0.442 131 A N 2.511 125.309 122.820 -0.037 0.000 2.425 131 A HA 0.099 4.418 4.320 -0.001 0.000 0.242 131 A C 0.120 177.680 177.584 -0.040 0.000 1.077 131 A CA -0.305 51.714 52.037 -0.029 0.000 0.781 131 A CB -0.007 18.978 19.000 -0.024 0.000 1.020 131 A HN 0.797 nan 8.150 nan 0.000 0.494 132 N N 0.445 119.125 118.700 -0.032 0.000 2.407 132 N HA -0.044 4.695 4.740 -0.001 0.000 0.250 132 N C 0.415 175.899 175.510 -0.042 0.000 1.236 132 N CA 1.437 54.463 53.050 -0.041 0.000 0.879 132 N CB -0.145 38.319 38.487 -0.037 0.000 1.088 132 N HN 0.760 nan 8.380 nan 0.000 0.450 133 N N 0.187 118.854 118.700 -0.055 0.000 2.754 133 N HA -0.216 4.524 4.740 -0.001 0.000 0.248 133 N C -1.344 174.130 175.510 -0.061 0.000 1.093 133 N CA 0.893 53.911 53.050 -0.054 0.000 0.699 133 N CB -0.974 37.501 38.487 -0.020 0.000 1.016 133 N HN 0.431 nan 8.380 nan 0.000 0.552 134 S N 0.954 116.600 115.700 -0.090 0.000 2.580 134 S HA 0.305 4.775 4.470 -0.001 0.000 0.274 134 S C -2.226 172.297 174.600 -0.129 0.000 1.329 134 S CA -0.733 57.411 58.200 -0.092 0.000 1.036 134 S CB 1.087 64.213 63.200 -0.123 0.000 0.919 134 S HN 0.177 nan 8.310 nan 0.000 0.515 135 P HA 0.301 nan 4.420 nan 0.000 0.280 135 P C -0.992 176.278 177.300 -0.051 0.000 1.300 135 P CA -0.162 62.916 63.100 -0.036 0.000 0.785 135 P CB -0.168 31.651 31.700 0.197 0.000 0.874 136 c N 4.092 122.513 118.600 -0.299 0.000 3.080 136 c HA 0.605 5.174 4.570 -0.001 0.000 0.307 136 c C -0.748 173.103 174.090 -0.398 0.000 1.311 136 c CA -0.447 55.774 56.329 -0.181 0.000 1.533 136 c CB 1.483 43.831 42.510 -0.268 0.000 1.970 136 c HN 0.493 nan 8.230 nan 0.000 0.467 137 Y N 0.795 121.036 120.300 -0.097 0.000 2.406 137 Y HA 0.652 5.202 4.550 -0.001 0.000 0.340 137 Y C -0.028 175.730 175.900 -0.236 0.000 0.975 137 Y CA -0.530 57.480 58.100 -0.149 0.000 1.056 137 Y CB 1.375 39.692 38.460 -0.238 0.000 1.210 137 Y HN 0.648 nan 8.280 nan 0.000 0.448 138 I N 3.687 124.230 120.570 -0.045 0.000 2.437 138 I HA 0.605 4.774 4.170 -0.001 0.000 0.298 138 I C -0.607 175.448 176.117 -0.103 0.000 0.984 138 I CA -0.226 61.044 61.300 -0.049 0.000 1.214 138 I CB 1.150 39.214 38.000 0.106 0.000 1.365 138 I HN 0.778 nan 8.210 nan 0.000 0.469 139 T N 2.769 117.222 114.554 -0.168 0.000 2.907 139 T HA 0.942 5.291 4.350 -0.001 0.000 0.292 139 T C -0.325 174.268 174.700 -0.180 0.000 1.043 139 T CA -0.608 61.351 62.100 -0.235 0.000 1.003 139 T CB 1.888 70.509 68.868 -0.412 0.000 1.084 139 T HN 1.072 nan 8.240 nan 0.000 0.483 140 G N -0.139 108.502 108.800 -0.267 0.000 2.316 140 G HA2 0.371 4.331 3.960 -0.001 0.000 0.296 140 G HA3 0.371 4.331 3.960 -0.001 0.000 0.296 140 G C -1.250 173.500 174.900 -0.251 0.000 1.399 140 G CA -0.886 44.085 45.100 -0.215 0.000 0.833 140 G HN 0.682 nan 8.290 nan 0.000 0.565 141 W N 1.140 122.402 121.300 -0.064 0.000 3.067 141 W HA 0.403 5.062 4.660 -0.001 0.000 0.417 141 W C 1.006 177.448 176.519 -0.127 0.000 1.029 141 W CA -0.131 57.103 57.345 -0.184 0.000 1.992 141 W CB 0.979 30.162 29.460 -0.462 0.000 1.122 141 W HN 0.809 nan 8.180 nan 0.000 0.681 142 G N 0.732 109.646 108.800 0.189 0.000 2.588 142 G HA2 0.372 4.331 3.960 -0.001 0.000 0.278 142 G HA3 0.372 4.331 3.960 -0.001 0.000 0.278 142 G C 0.114 175.087 174.900 0.122 0.000 1.307 142 G CA -0.788 44.421 45.100 0.181 0.000 1.016 142 G HN -0.050 nan 8.290 nan 0.000 0.503 143 L N 0.141 121.432 121.223 0.114 0.000 2.628 143 L HA -0.039 4.300 4.340 -0.001 0.000 0.292 143 L C 1.970 178.883 176.870 0.071 0.000 1.250 143 L CA 0.646 55.538 54.840 0.086 0.000 0.892 143 L CB 0.242 42.348 42.059 0.079 0.000 1.138 143 L HN 0.802 nan 8.230 nan 0.000 0.502 144 T N -0.291 114.299 114.554 0.061 0.000 3.065 144 T HA 0.131 4.481 4.350 -0.001 0.000 0.252 144 T C 0.679 175.408 174.700 0.048 0.000 1.099 144 T CA -0.043 62.088 62.100 0.052 0.000 1.063 144 T CB 0.399 69.296 68.868 0.048 0.000 0.948 144 T HN 0.653 nan 8.240 nan 0.000 0.506 148 N N 0.021 118.746 118.700 0.042 0.000 2.878 148 N HA -0.150 4.589 4.740 -0.001 0.000 0.247 148 N C 0.715 176.249 175.510 0.040 0.000 1.021 148 N CA 1.578 54.651 53.050 0.039 0.000 0.873 148 N CB -1.096 37.409 38.487 0.031 0.000 1.128 148 N HN 0.898 nan 8.380 nan 0.000 0.571 149 G N 0.002 108.829 108.800 0.044 0.000 2.783 149 G HA2 0.431 4.391 3.960 -0.001 0.000 0.182 149 G HA3 0.431 4.391 3.960 -0.001 0.000 0.182 149 G C 0.180 175.110 174.900 0.050 0.000 1.516 149 G CA 0.246 45.373 45.100 0.044 0.000 1.079 149 G HN 0.359 nan 8.290 nan 0.000 0.573 150 Q N -1.236 118.595 119.800 0.052 0.000 2.458 150 Q HA 0.617 4.957 4.340 -0.001 0.000 0.282 150 Q C -0.809 175.231 176.000 0.066 0.000 1.106 150 Q CA -0.949 54.888 55.803 0.056 0.000 0.814 150 Q CB 1.858 30.624 28.738 0.046 0.000 1.425 150 Q HN 0.349 nan 8.270 nan 0.000 0.437 151 L N 1.204 122.471 121.223 0.074 0.000 2.467 151 L HA 0.373 4.712 4.340 -0.001 0.000 0.270 151 L C 0.341 177.254 176.870 0.072 0.000 1.205 151 L CA -0.383 54.507 54.840 0.083 0.000 0.828 151 L CB 0.453 42.560 42.059 0.080 0.000 1.101 151 L HN 0.842 nan 8.230 nan 0.000 0.479 152 A N 2.131 125.008 122.820 0.095 0.000 2.340 152 A HA 0.249 4.569 4.320 -0.001 0.000 0.268 152 A C 0.657 178.321 177.584 0.133 0.000 1.100 152 A CA -0.289 51.808 52.037 0.100 0.000 0.803 152 A CB 0.781 19.837 19.000 0.094 0.000 1.043 152 A HN 0.903 nan 8.150 nan 0.000 0.488 153 Q N -0.109 119.748 119.800 0.095 0.000 2.204 153 Q HA 0.024 4.363 4.340 -0.001 0.000 0.198 153 Q C 0.524 176.604 176.000 0.133 0.000 0.946 153 Q CA 1.365 57.211 55.803 0.071 0.000 0.859 153 Q CB 0.051 28.806 28.738 0.029 0.000 0.946 153 Q HN 0.920 nan 8.270 nan 0.000 0.474 154 T N -1.466 113.140 114.554 0.087 0.000 2.888 154 T HA 0.451 4.800 4.350 -0.001 0.000 0.284 154 T C -0.282 174.350 174.700 -0.114 0.000 1.017 154 T CA -0.968 61.084 62.100 -0.078 0.000 1.022 154 T CB 1.514 70.254 68.868 -0.215 0.000 1.013 154 T HN 0.003 nan 8.240 nan 0.000 0.465 155 L N 2.731 123.746 121.223 -0.347 0.000 2.601 155 L HA 0.188 4.527 4.340 -0.001 0.000 0.277 155 L C 0.077 176.796 176.870 -0.252 0.000 1.219 155 L CA 0.832 55.291 54.840 -0.635 0.000 0.915 155 L CB -0.111 41.651 42.059 -0.495 0.000 1.160 155 L HN 0.626 nan 8.230 nan 0.000 0.494 156 Q N 4.633 124.282 119.800 -0.251 0.000 2.248 156 Q HA 0.481 4.820 4.340 -0.001 0.000 0.263 156 Q C -1.013 174.947 176.000 -0.066 0.000 1.007 156 Q CA -0.545 55.209 55.803 -0.082 0.000 0.877 156 Q CB 2.033 30.744 28.738 -0.045 0.000 1.315 156 Q HN 0.764 nan 8.270 nan 0.000 0.454 157 Q N -0.884 118.933 119.800 0.029 0.000 2.379 157 Q HA 0.875 5.215 4.340 -0.001 0.000 0.278 157 Q C -1.818 174.276 176.000 0.156 0.000 1.068 157 Q CA -1.106 54.735 55.803 0.064 0.000 0.816 157 Q CB 2.235 31.059 28.738 0.144 0.000 1.387 157 Q HN 0.535 nan 8.270 nan 0.000 0.413 158 A N 1.692 124.626 122.820 0.190 0.000 2.488 158 A HA 0.483 4.802 4.320 -0.001 0.000 0.298 158 A C -2.101 175.573 177.584 0.151 0.000 1.044 158 A CA -0.636 51.515 52.037 0.191 0.000 0.693 158 A CB 1.281 20.342 19.000 0.101 0.000 1.272 158 A HN 0.704 nan 8.150 nan 0.000 0.402 159 Y N 2.173 122.446 120.300 -0.046 0.000 2.537 159 Y HA 0.483 5.033 4.550 -0.001 0.000 0.339 159 Y C -0.788 174.980 175.900 -0.220 0.000 1.066 159 Y CA -0.222 57.643 58.100 -0.391 0.000 1.357 159 Y CB 0.623 38.924 38.460 -0.265 0.000 1.175 159 Y HN 0.477 nan 8.280 nan 0.000 0.525 160 L N 10.314 131.127 121.223 -0.684 0.000 2.462 160 L HA 0.477 4.816 4.340 -0.001 0.000 0.255 160 L C -2.507 174.039 176.870 -0.540 0.000 1.076 160 L CA -2.097 52.479 54.840 -0.441 0.000 0.920 160 L CB 1.223 43.162 42.059 -0.201 0.000 1.214 160 L HN 0.509 nan 8.230 nan 0.000 0.472 161 P HA 0.200 nan 4.420 nan 0.000 0.269 161 P C -0.205 176.961 177.300 -0.224 0.000 1.209 161 P CA -0.221 62.635 63.100 -0.406 0.000 0.776 161 P CB 0.387 31.926 31.700 -0.268 0.000 0.876 162 T N -0.741 113.699 114.554 -0.189 0.000 2.860 162 T HA 0.319 4.669 4.350 -0.001 0.000 0.299 162 T C -0.062 174.589 174.700 -0.082 0.000 1.045 162 T CA -0.447 61.573 62.100 -0.132 0.000 1.071 162 T CB 0.157 68.947 68.868 -0.131 0.000 0.985 162 T HN 0.098 nan 8.240 nan 0.000 0.537 163 V N 3.290 123.170 119.914 -0.057 0.000 2.409 163 V HA 0.310 4.429 4.120 -0.001 0.000 0.290 163 V C -0.133 175.922 176.094 -0.066 0.000 1.017 163 V CA -1.151 61.107 62.300 -0.071 0.000 0.841 163 V CB 1.081 32.866 31.823 -0.063 0.000 1.003 163 V HN 1.163 nan 8.190 nan 0.000 0.426 164 D N 2.682 123.042 120.400 -0.066 0.000 2.362 164 D HA -0.078 4.561 4.640 -0.001 0.000 0.238 164 D C 1.095 177.390 176.300 -0.007 0.000 1.212 164 D CA -0.106 53.883 54.000 -0.018 0.000 0.902 164 D CB 0.668 41.464 40.800 -0.008 0.000 1.180 164 D HN 0.474 nan 8.370 nan 0.000 0.445 165 Y N 1.177 121.444 120.300 -0.054 0.000 2.139 165 Y HA -0.289 4.260 4.550 -0.001 0.000 0.282 165 Y C 2.452 178.326 175.900 -0.043 0.000 1.179 165 Y CA 2.728 60.805 58.100 -0.039 0.000 1.161 165 Y CB -0.712 37.732 38.460 -0.025 0.000 0.970 165 Y HN 0.518 nan 8.280 nan 0.000 0.511 166 A N 0.225 122.991 122.820 -0.091 0.000 1.883 166 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 166 A C 2.315 179.761 177.584 -0.230 0.000 1.186 166 A CA 2.202 54.144 52.037 -0.158 0.000 0.624 166 A CB -1.114 17.863 19.000 -0.038 0.000 0.822 166 A HN 0.577 nan 8.150 nan 0.000 0.444 167 I N -1.413 119.010 120.570 -0.246 0.000 2.353 167 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 167 I C 2.582 178.349 176.117 -0.583 0.000 1.119 167 I CA 0.870 61.933 61.300 -0.394 0.000 1.417 167 I CB -0.385 37.356 38.000 -0.433 0.000 1.078 167 I HN 0.487 nan 8.210 nan 0.000 0.421 168 c N 0.986 119.337 118.600 -0.415 0.000 2.435 168 c HA -0.045 4.524 4.570 -0.001 0.000 0.279 168 c C 2.332 176.390 174.090 -0.053 0.000 1.321 168 c CA 1.055 57.256 56.329 -0.213 0.000 1.752 168 c CB -1.057 41.419 42.510 -0.057 0.000 1.959 168 c HN 0.558 nan 8.230 nan 0.000 0.500 169 S N 0.596 116.130 115.700 -0.278 0.000 3.812 169 S HA 0.228 4.697 4.470 -0.001 0.000 0.195 169 S C 0.977 175.515 174.600 -0.102 0.000 1.460 169 S CA 0.634 58.685 58.200 -0.250 0.000 1.052 169 S CB -0.429 62.340 63.200 -0.717 0.000 1.385 169 S HN 0.885 nan 8.310 nan 0.000 0.490 170 S N -0.314 115.412 115.700 0.044 0.000 2.536 170 S HA -0.374 4.096 4.470 -0.001 0.000 0.336 170 S C 0.704 175.166 174.600 -0.229 0.000 1.415 170 S CA 2.180 60.335 58.200 -0.074 0.000 1.209 170 S CB -1.627 61.528 63.200 -0.076 0.000 0.829 170 S HN 0.787 nan 8.310 nan 0.000 0.605 171 Y N -1.011 119.238 120.300 -0.085 0.000 2.854 171 Y HA 0.488 5.038 4.550 -0.001 0.000 0.174 171 Y C 1.962 177.752 175.900 -0.182 0.000 0.895 171 Y CA -0.137 57.889 58.100 -0.123 0.000 1.392 171 Y CB -0.620 37.837 38.460 -0.005 0.000 1.071 171 Y HN 0.178 nan 8.280 nan 0.000 0.446 172 W N 0.301 121.723 121.300 0.203 0.000 3.114 172 W HA 0.346 5.005 4.660 -0.001 0.000 0.279 172 W C 1.258 177.827 176.519 0.083 0.000 1.277 172 W CA 0.845 58.267 57.345 0.129 0.000 1.630 172 W CB -0.081 29.467 29.460 0.146 0.000 1.087 172 W HN 0.651 nan 8.180 nan 0.000 0.637 173 G N 0.876 109.819 108.800 0.239 0.000 2.596 173 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.295 173 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.295 173 G C 1.045 176.029 174.900 0.140 0.000 1.240 173 G CA 0.641 45.825 45.100 0.139 0.000 0.985 173 G HN 0.089 nan 8.290 nan 0.000 0.555 174 S N 0.111 115.884 115.700 0.122 0.000 2.515 174 S HA 0.025 4.494 4.470 -0.001 0.000 0.231 174 S C 2.319 177.004 174.600 0.142 0.000 0.987 174 S CA 1.813 60.081 58.200 0.114 0.000 0.936 174 S CB -0.264 62.986 63.200 0.082 0.000 0.766 174 S HN 0.797 nan 8.310 nan 0.000 0.528 175 T N 1.416 116.091 114.554 0.201 0.000 2.849 175 T HA -0.013 4.336 4.350 -0.001 0.000 0.270 175 T C 0.737 175.550 174.700 0.189 0.000 1.066 175 T CA 0.708 62.930 62.100 0.204 0.000 1.130 175 T CB -0.074 69.024 68.868 0.383 0.000 0.864 175 T HN 0.238 nan 8.240 nan 0.000 0.481 176 V N 1.955 121.990 119.914 0.203 0.000 2.532 176 V HA 0.449 4.569 4.120 -0.001 0.000 0.295 176 V C -0.650 175.582 176.094 0.230 0.000 1.041 176 V CA -0.821 61.573 62.300 0.157 0.000 0.926 176 V CB 1.396 33.267 31.823 0.081 0.000 0.992 176 V HN 0.060 nan 8.190 nan 0.000 0.457 177 K N 3.778 124.299 120.400 0.200 0.000 2.280 177 K HA 0.352 4.671 4.320 -0.001 0.000 0.234 177 K C 0.773 177.435 176.600 0.103 0.000 1.028 177 K CA -0.737 55.658 56.287 0.181 0.000 0.882 177 K CB 0.686 33.202 32.500 0.025 0.000 1.194 177 K HN 0.670 nan 8.250 nan 0.000 0.458 178 N N 0.525 119.093 118.700 -0.220 0.000 2.550 178 N HA -0.110 4.629 4.740 -0.001 0.000 0.186 178 N C 0.187 175.573 175.510 -0.207 0.000 1.110 178 N CA 0.510 53.285 53.050 -0.459 0.000 0.912 178 N CB 0.315 38.407 38.487 -0.658 0.000 0.968 178 N HN 0.481 nan 8.380 nan 0.000 0.448 179 S N -0.410 115.208 115.700 -0.137 0.000 2.660 179 S HA 0.281 4.750 4.470 -0.001 0.000 0.227 179 S C 0.347 174.945 174.600 -0.004 0.000 0.948 179 S CA -0.389 57.750 58.200 -0.101 0.000 0.948 179 S CB -0.033 63.069 63.200 -0.164 0.000 0.779 179 S HN 0.146 nan 8.310 nan 0.000 0.487 180 M N 1.091 120.694 119.600 0.004 0.000 2.572 180 M HA 0.577 5.056 4.480 -0.001 0.000 0.299 180 M C -1.219 175.107 176.300 0.044 0.000 1.205 180 M CA -0.845 54.471 55.300 0.027 0.000 0.876 180 M CB 2.648 35.246 32.600 -0.003 0.000 1.728 180 M HN 0.019 nan 8.290 nan 0.000 0.458 181 V N 1.050 120.997 119.914 0.056 0.000 2.604 181 V HA 0.638 4.758 4.120 -0.001 0.000 0.305 181 V C -1.242 174.904 176.094 0.086 0.000 1.043 181 V CA -0.351 61.978 62.300 0.048 0.000 0.888 181 V CB 1.568 33.390 31.823 -0.002 0.000 0.995 181 V HN 1.048 nan 8.190 nan 0.000 0.429 182 c N 5.688 124.322 118.600 0.056 0.000 2.358 182 c HA 0.970 5.539 4.570 -0.001 0.000 0.342 182 c C 0.500 174.632 174.090 0.071 0.000 1.234 182 c CA -0.048 56.336 56.329 0.091 0.000 1.969 182 c CB 0.307 42.866 42.510 0.082 0.000 2.346 182 c HN 1.248 nan 8.230 nan 0.000 0.525 183 A N 2.310 125.219 122.820 0.150 0.000 2.488 183 A HA 0.915 5.234 4.320 -0.001 0.000 0.298 183 A C 0.069 177.712 177.584 0.099 0.000 1.044 183 A CA 0.495 52.554 52.037 0.036 0.000 0.693 183 A CB 0.938 19.858 19.000 -0.133 0.000 1.272 183 A HN 2.398 nan 8.150 nan 0.000 0.402 184 G N 0.934 109.749 108.800 0.024 0.000 2.513 184 G HA2 0.453 4.413 3.960 -0.001 0.000 0.227 184 G HA3 0.453 4.413 3.960 -0.001 0.000 0.227 184 G C 1.312 176.269 174.900 0.096 0.000 1.176 184 G CA 1.277 46.406 45.100 0.047 0.000 0.967 184 G HN 2.861 nan 8.290 nan 0.000 0.587 185 G N -0.500 108.365 108.800 0.109 0.000 2.131 185 G HA2 0.034 3.993 3.960 -0.001 0.000 0.223 185 G HA3 0.034 3.993 3.960 -0.001 0.000 0.223 185 G C 0.706 175.641 174.900 0.059 0.000 0.990 185 G CA 1.396 46.563 45.100 0.112 0.000 0.671 185 G HN 2.156 nan 8.290 nan 0.000 0.521 186 D N -0.100 120.329 120.400 0.049 0.000 2.339 186 D HA 0.348 4.987 4.640 -0.001 0.000 0.217 186 D C 1.706 178.016 176.300 0.017 0.000 1.050 186 D CA 0.599 54.619 54.000 0.033 0.000 0.856 186 D CB -0.489 40.337 40.800 0.042 0.000 0.922 186 D HN 1.585 nan 8.370 nan 0.000 0.518 187 G N 1.147 109.956 108.800 0.015 0.000 2.149 187 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.235 187 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.235 187 G C 0.061 174.972 174.900 0.019 0.000 1.018 187 G CA -0.107 44.997 45.100 0.006 0.000 0.728 187 G HN 0.420 nan 8.290 nan 0.000 0.508 188 R N 0.382 120.912 120.500 0.051 0.000 2.598 188 R HA 0.375 4.715 4.340 -0.001 0.000 0.266 188 R C 1.000 177.334 176.300 0.056 0.000 0.977 188 R CA 1.430 57.564 56.100 0.056 0.000 1.097 188 R CB 0.322 30.660 30.300 0.063 0.000 0.911 188 R HN 1.302 nan 8.270 nan 0.000 0.419 189 S N -0.887 114.849 115.700 0.059 0.000 2.656 189 S HA 0.497 4.967 4.470 -0.001 0.000 0.265 189 S C -0.396 174.236 174.600 0.054 0.000 1.110 189 S CA -0.822 57.416 58.200 0.062 0.000 0.821 189 S CB 0.599 63.836 63.200 0.062 0.000 1.099 189 S HN 0.783 nan 8.310 nan 0.000 0.471 190 G N -0.754 108.066 108.800 0.032 0.000 2.562 190 G HA2 0.620 4.579 3.960 -0.001 0.000 0.275 190 G HA3 0.620 4.579 3.960 -0.001 0.000 0.275 190 G C -0.348 174.568 174.900 0.026 0.000 1.196 190 G CA -0.242 44.864 45.100 0.010 0.000 0.908 190 G HN 1.305 nan 8.290 nan 0.000 0.524 191 c N -1.287 117.339 118.600 0.043 0.000 3.306 191 c HA 0.470 5.040 4.570 -0.001 0.000 0.335 191 c C -0.691 173.450 174.090 0.085 0.000 1.382 191 c CA -0.783 55.584 56.329 0.063 0.000 1.254 191 c CB 1.139 43.689 42.510 0.066 0.000 1.555 191 c HN 0.835 nan 8.230 nan 0.000 0.463 192 Q N 1.143 120.998 119.800 0.092 0.000 2.436 192 Q HA 0.370 4.710 4.340 -0.001 0.000 0.326 192 Q C 1.047 177.141 176.000 0.157 0.000 1.079 192 Q CA 2.288 58.159 55.803 0.113 0.000 1.049 192 Q CB -0.053 28.744 28.738 0.099 0.000 1.047 192 Q HN 1.524 nan 8.270 nan 0.000 0.386 193 G N 2.579 111.494 108.800 0.191 0.000 2.231 193 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.206 193 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.206 193 G C 0.398 175.512 174.900 0.356 0.000 0.996 193 G CA 0.061 45.340 45.100 0.299 0.000 0.645 193 G HN 0.611 nan 8.290 nan 0.000 0.498 194 D N 1.086 121.617 120.400 0.218 0.000 2.354 194 D HA 0.214 4.853 4.640 -0.001 0.000 0.209 194 D C 1.331 177.696 176.300 0.109 0.000 1.015 194 D CA 0.604 54.706 54.000 0.170 0.000 0.867 194 D CB 0.190 41.044 40.800 0.089 0.000 0.933 194 D HN 0.327 nan 8.370 nan 0.000 0.520 195 S N -0.289 115.473 115.700 0.104 0.000 2.571 195 S HA 0.235 4.704 4.470 -0.001 0.000 0.298 195 S C 1.602 176.188 174.600 -0.023 0.000 1.280 195 S CA 0.965 59.197 58.200 0.055 0.000 1.052 195 S CB 0.680 63.989 63.200 0.182 0.000 0.799 195 S HN 0.499 nan 8.310 nan 0.000 0.501 196 G N 2.078 110.820 108.800 -0.096 0.000 2.205 196 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.261 196 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.261 196 G C 0.431 175.324 174.900 -0.013 0.000 0.980 196 G CA 0.133 45.176 45.100 -0.095 0.000 0.632 196 G HN 1.127 nan 8.290 nan 0.000 0.533 197 G N 0.445 109.261 108.800 0.026 0.000 2.588 197 G HA2 0.682 4.641 3.960 -0.001 0.000 0.281 197 G HA3 0.682 4.641 3.960 -0.001 0.000 0.281 197 G C -2.011 172.886 174.900 -0.004 0.000 1.236 197 G CA -0.425 44.696 45.100 0.035 0.000 0.969 197 G HN 0.335 nan 8.290 nan 0.000 0.504 198 P HA 0.308 nan 4.420 nan 0.000 0.279 198 P C -1.121 175.929 177.300 -0.416 0.000 1.252 198 P CA -0.527 62.386 63.100 -0.312 0.000 0.811 198 P CB 1.958 33.310 31.700 -0.580 0.000 1.035 199 L N 3.507 124.478 121.223 -0.420 0.000 2.316 199 L HA 0.371 4.711 4.340 -0.001 0.000 0.280 199 L C -0.461 176.177 176.870 -0.387 0.000 1.006 199 L CA -0.436 54.112 54.840 -0.488 0.000 0.836 199 L CB 0.192 41.739 42.059 -0.854 0.000 1.221 199 L HN 0.341 nan 8.230 nan 0.000 0.418 200 H N 4.490 123.452 119.070 -0.181 0.000 2.652 200 H HA 0.360 4.916 4.556 -0.001 0.000 0.298 200 H C -0.722 174.703 175.328 0.161 0.000 1.076 200 H CA -0.474 55.566 56.048 -0.012 0.000 1.360 200 H CB 0.958 30.585 29.762 -0.225 0.000 1.421 200 H HN 0.587 nan 8.280 nan 0.000 0.464 201 c N 4.210 123.006 118.600 0.327 0.000 2.417 201 c HA 0.228 4.797 4.570 -0.001 0.000 0.324 201 c C 0.468 174.686 174.090 0.213 0.000 1.240 201 c CA -0.925 55.505 56.329 0.168 0.000 1.632 201 c CB 1.126 43.472 42.510 -0.273 0.000 2.241 201 c HN 0.639 nan 8.230 nan 0.000 0.499 202 L N 4.127 125.389 121.223 0.065 0.000 2.278 202 L HA 0.626 4.965 4.340 -0.001 0.000 0.287 202 L C -0.570 176.226 176.870 -0.123 0.000 1.072 202 L CA 0.592 55.298 54.840 -0.223 0.000 0.819 202 L CB 0.447 42.277 42.059 -0.382 0.000 1.176 202 L HN 0.560 nan 8.230 nan 0.000 0.435 203 V N 5.513 125.379 119.914 -0.079 0.000 2.482 203 V HA 0.399 4.519 4.120 -0.001 0.000 0.295 203 V C -0.274 175.807 176.094 -0.023 0.000 1.026 203 V CA -0.931 61.348 62.300 -0.034 0.000 0.856 203 V CB 1.443 33.286 31.823 0.033 0.000 1.001 203 V HN 0.807 nan 8.190 nan 0.000 0.424 204 N N 3.964 122.646 118.700 -0.030 0.000 2.714 204 N HA -0.196 4.543 4.740 -0.001 0.000 0.253 204 N C 1.225 176.712 175.510 -0.038 0.000 1.024 204 N CA 1.533 54.569 53.050 -0.024 0.000 0.726 204 N CB -0.934 37.550 38.487 -0.005 0.000 0.908 204 N HN 1.591 nan 8.380 nan 0.000 0.542 205 G N -0.846 107.912 108.800 -0.070 0.000 2.175 205 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.265 205 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.265 205 G C -0.103 174.734 174.900 -0.106 0.000 0.979 205 G CA 1.073 46.120 45.100 -0.089 0.000 0.663 205 G HN 0.769 nan 8.290 nan 0.000 0.533 206 Q N -0.865 118.878 119.800 -0.096 0.000 2.356 206 Q HA 0.605 4.944 4.340 -0.001 0.000 0.270 206 Q C -1.163 174.818 176.000 -0.032 0.000 1.058 206 Q CA -1.092 54.685 55.803 -0.042 0.000 0.802 206 Q CB 1.287 30.040 28.738 0.025 0.000 1.303 206 Q HN 0.169 nan 8.270 nan 0.000 0.444 207 Y N 1.039 121.418 120.300 0.132 0.000 2.359 207 Y HA 0.530 5.080 4.550 -0.001 0.000 0.334 207 Y C 0.166 176.200 175.900 0.224 0.000 1.058 207 Y CA 0.088 58.314 58.100 0.210 0.000 1.244 207 Y CB 1.592 40.226 38.460 0.290 0.000 1.187 207 Y HN 0.634 nan 8.280 nan 0.000 0.510 208 A N 2.752 125.828 122.820 0.426 0.000 2.401 208 A HA 0.724 5.044 4.320 -0.001 0.000 0.310 208 A C -1.330 176.495 177.584 0.401 0.000 1.075 208 A CA -0.831 51.415 52.037 0.348 0.000 0.746 208 A CB 0.978 20.152 19.000 0.290 0.000 1.277 208 A HN 0.455 nan 8.150 nan 0.000 0.425 209 V N 3.444 123.494 119.914 0.225 0.000 2.387 209 V HA 0.145 4.264 4.120 -0.001 0.000 0.260 209 V C 0.803 176.923 176.094 0.042 0.000 1.054 209 V CA 0.160 62.523 62.300 0.105 0.000 0.967 209 V CB -0.477 31.365 31.823 0.031 0.000 1.036 209 V HN 1.005 nan 8.190 nan 0.000 0.481 210 H N 3.121 122.155 119.070 -0.060 0.000 2.592 210 H HA 0.310 4.865 4.556 -0.001 0.000 0.265 210 H C 1.036 176.311 175.328 -0.088 0.000 0.955 210 H CA 0.606 56.616 56.048 -0.063 0.000 1.175 210 H CB 1.483 31.200 29.762 -0.076 0.000 1.433 210 H HN 0.711 nan 8.280 nan 0.000 0.537 211 G N 0.505 109.282 108.800 -0.039 0.000 2.696 211 G HA2 0.431 4.390 3.960 -0.001 0.000 0.295 211 G HA3 0.431 4.390 3.960 -0.001 0.000 0.295 211 G C -1.473 173.483 174.900 0.095 0.000 1.398 211 G CA -0.360 44.741 45.100 0.001 0.000 0.920 211 G HN -0.023 nan 8.290 nan 0.000 0.492 212 V N 1.221 121.227 119.914 0.153 0.000 2.384 212 V HA 0.381 4.500 4.120 -0.001 0.000 0.287 212 V C 0.457 176.624 176.094 0.121 0.000 1.020 212 V CA -0.614 61.739 62.300 0.088 0.000 0.850 212 V CB 1.522 33.327 31.823 -0.030 0.000 0.987 212 V HN 0.832 nan 8.190 nan 0.000 0.436 213 T N 3.666 118.267 114.554 0.077 0.000 2.871 213 T HA 0.079 4.429 4.350 -0.001 0.000 0.296 213 T C 0.968 175.546 174.700 -0.204 0.000 0.998 213 T CA 0.619 62.560 62.100 -0.265 0.000 1.162 213 T CB 1.038 69.773 68.868 -0.222 0.000 0.947 213 T HN 0.799 nan 8.240 nan 0.000 0.536 214 S N 2.258 117.783 115.700 -0.292 0.000 3.066 214 S HA 0.491 4.960 4.470 -0.001 0.000 0.235 214 S C -0.152 174.528 174.600 0.132 0.000 0.995 214 S CA -0.387 57.813 58.200 0.000 0.000 0.835 214 S CB 0.189 63.395 63.200 0.011 0.000 0.814 214 S HN 0.688 nan 8.310 nan 0.000 0.594 215 F N 0.397 120.224 119.950 -0.204 0.000 2.662 215 F HA 0.754 5.281 4.527 -0.001 0.000 0.312 215 F C -0.127 175.579 175.800 -0.157 0.000 1.113 215 F CA -0.591 57.306 58.000 -0.170 0.000 0.951 215 F CB 1.235 40.132 39.000 -0.171 0.000 1.344 215 F HN 0.089 nan 8.300 nan 0.000 0.462 216 V N -0.452 119.630 119.914 0.281 0.000 5.598 216 V HA 0.588 4.708 4.120 -0.001 0.000 0.109 216 V C 0.817 177.264 176.094 0.589 0.000 0.868 216 V CA -0.359 62.142 62.300 0.335 0.000 1.370 216 V CB 0.508 32.439 31.823 0.180 0.000 2.450 216 V HN 0.844 nan 8.190 nan 0.000 0.366 217 R N -0.360 120.234 120.500 0.155 0.000 2.344 217 R HA 0.489 4.828 4.340 -0.001 0.000 0.209 217 R C 1.991 178.320 176.300 0.048 0.000 0.886 217 R CA 0.316 56.467 56.100 0.085 0.000 1.040 217 R CB 0.240 30.575 30.300 0.057 0.000 1.114 217 R HN 0.520 nan 8.270 nan 0.000 0.547 218 L N 0.072 121.313 121.223 0.031 0.000 2.313 218 L HA 0.153 4.492 4.340 -0.001 0.000 0.214 218 L C 0.980 177.861 176.870 0.018 0.000 1.119 218 L CA 0.512 55.356 54.840 0.007 0.000 0.809 218 L CB -0.088 41.956 42.059 -0.025 0.000 0.933 218 L HN 0.232 nan 8.230 nan 0.000 0.449 219 G N -2.443 106.381 108.800 0.040 0.000 2.352 219 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.302 219 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.302 219 G C -0.664 174.275 174.900 0.064 0.000 1.370 219 G CA -0.604 44.523 45.100 0.044 0.000 0.918 219 G HN -0.184 nan 8.290 nan 0.000 0.610 220 c N 0.273 118.910 118.600 0.061 0.000 2.477 220 c HA 0.507 5.076 4.570 -0.001 0.000 0.321 220 c C 0.669 174.798 174.090 0.065 0.000 1.369 220 c CA 0.426 56.797 56.329 0.070 0.000 1.607 220 c CB -2.523 40.023 42.510 0.060 0.000 1.632 220 c HN 1.064 nan 8.230 nan 0.000 0.597 221 V N -0.626 119.294 119.914 0.010 0.000 2.402 221 V HA -0.022 4.097 4.120 -0.001 0.000 0.262 221 V C -0.020 176.039 176.094 -0.058 0.000 1.828 221 V CA -0.579 61.700 62.300 -0.035 0.000 0.730 221 V CB -0.407 31.379 31.823 -0.062 0.000 1.288 221 V HN 0.314 nan 8.190 nan 0.000 0.484 222 T N 6.248 120.758 114.554 -0.073 0.000 2.908 222 T HA 0.310 4.659 4.350 -0.001 0.000 0.301 222 T C 1.018 175.609 174.700 -0.181 0.000 1.019 222 T CA 0.960 63.005 62.100 -0.092 0.000 1.152 222 T CB 0.096 68.913 68.868 -0.085 0.000 0.966 222 T HN 0.848 nan 8.240 nan 0.000 0.540 223 R N 0.481 120.858 120.500 -0.204 0.000 3.963 223 R HA -0.124 4.215 4.340 -0.001 0.000 0.394 223 R C -0.372 175.703 176.300 -0.374 0.000 1.131 223 R CA 0.759 56.595 56.100 -0.441 0.000 1.059 223 R CB -0.781 29.102 30.300 -0.695 0.000 1.614 223 R HN 0.441 nan 8.270 nan 0.000 0.546 224 K N 0.189 120.472 120.400 -0.196 0.000 2.877 224 K HA 0.290 4.610 4.320 -0.001 0.000 0.176 224 K C -2.630 174.128 176.600 0.264 0.000 1.075 224 K CA -1.727 54.415 56.287 -0.242 0.000 0.939 224 K CB 1.661 33.908 32.500 -0.421 0.000 1.237 224 K HN -0.035 nan 8.250 nan 0.000 0.607 225 P HA -0.060 nan 4.420 nan 0.000 0.269 225 P C -0.076 177.428 177.300 0.341 0.000 1.205 225 P CA 0.425 63.731 63.100 0.343 0.000 0.780 225 P CB 0.455 32.352 31.700 0.329 0.000 0.858 226 T N 1.137 115.790 114.554 0.165 0.000 2.919 226 T HA 0.235 4.584 4.350 -0.001 0.000 0.302 226 T C 0.035 174.597 174.700 -0.230 0.000 1.031 226 T CA -0.124 61.941 62.100 -0.059 0.000 1.127 226 T CB 0.084 68.892 68.868 -0.099 0.000 0.952 226 T HN 0.036 nan 8.240 nan 0.000 0.540 227 V N 4.056 123.558 119.914 -0.686 0.000 2.459 227 V HA 0.607 4.726 4.120 -0.001 0.000 0.295 227 V C -0.685 174.931 176.094 -0.796 0.000 1.029 227 V CA -0.823 61.001 62.300 -0.794 0.000 0.874 227 V CB 0.919 31.768 31.823 -1.623 0.000 0.985 227 V HN 0.697 nan 8.190 nan 0.000 0.438 228 F N 0.477 120.236 119.950 -0.319 0.000 2.579 228 F HA 0.575 5.102 4.527 -0.001 0.000 0.324 228 F C 0.711 176.425 175.800 -0.143 0.000 1.058 228 F CA -0.840 57.045 58.000 -0.192 0.000 0.944 228 F CB 1.738 40.659 39.000 -0.133 0.000 1.245 228 F HN 0.302 nan 8.300 nan 0.000 0.477 229 T N 1.390 115.994 114.554 0.083 0.000 2.832 229 T HA 0.201 4.550 4.350 -0.001 0.000 0.296 229 T C 0.156 174.913 174.700 0.096 0.000 0.968 229 T CA -0.472 61.651 62.100 0.039 0.000 1.107 229 T CB 0.327 69.144 68.868 -0.084 0.000 0.916 229 T HN 0.443 nan 8.240 nan 0.000 0.517 230 R N 3.668 124.245 120.500 0.127 0.000 2.309 230 R HA 0.181 4.520 4.340 -0.001 0.000 0.331 230 R C 1.044 177.453 176.300 0.181 0.000 1.116 230 R CA -0.217 55.952 56.100 0.115 0.000 0.970 230 R CB -0.256 30.082 30.300 0.064 0.000 1.024 230 R HN 0.521 nan 8.270 nan 0.000 0.472 231 V N 2.857 122.840 119.914 0.115 0.000 2.380 231 V HA -0.298 3.821 4.120 -0.001 0.000 0.251 231 V C 2.103 178.267 176.094 0.116 0.000 1.063 231 V CA 2.315 64.689 62.300 0.124 0.000 1.055 231 V CB -0.422 31.415 31.823 0.023 0.000 0.657 231 V HN 0.919 nan 8.190 nan 0.000 0.455 232 S N 0.696 116.408 115.700 0.020 0.000 2.507 232 S HA -0.006 4.463 4.470 -0.001 0.000 0.235 232 S C 1.851 176.443 174.600 -0.014 0.000 0.988 232 S CA 0.988 59.178 58.200 -0.016 0.000 0.944 232 S CB -0.307 62.862 63.200 -0.051 0.000 0.762 232 S HN 0.590 nan 8.310 nan 0.000 0.526 233 A N 0.005 122.809 122.820 -0.027 0.000 2.169 233 A HA 0.317 4.637 4.320 -0.001 0.000 0.212 233 A C 1.023 178.372 177.584 -0.392 0.000 1.153 233 A CA 0.247 52.140 52.037 -0.239 0.000 0.756 233 A CB -0.426 18.345 19.000 -0.380 0.000 0.813 233 A HN 0.631 nan 8.150 nan 0.000 0.471 234 Y N -1.087 119.248 120.300 0.058 0.000 2.660 234 Y HA 0.259 4.808 4.550 -0.001 0.000 0.254 234 Y C 1.415 177.433 175.900 0.195 0.000 1.176 234 Y CA -0.974 57.223 58.100 0.162 0.000 1.195 234 Y CB 0.250 38.822 38.460 0.186 0.000 1.190 234 Y HN 0.110 nan 8.280 nan 0.000 0.535 235 I N 0.151 120.834 120.570 0.189 0.000 2.208 235 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 235 I C 2.351 178.525 176.117 0.095 0.000 1.097 235 I CA 1.842 63.210 61.300 0.113 0.000 1.363 235 I CB -1.364 36.662 38.000 0.043 0.000 1.051 235 I HN 0.275 nan 8.210 nan 0.000 0.413 236 S N -0.682 115.083 115.700 0.110 0.000 2.387 236 S HA -0.218 4.251 4.470 -0.001 0.000 0.226 236 S C 1.851 176.516 174.600 0.109 0.000 1.026 236 S CA 0.588 58.836 58.200 0.080 0.000 0.972 236 S CB -1.048 62.196 63.200 0.073 0.000 0.814 236 S HN 0.597 nan 8.310 nan 0.000 0.477 237 W N 2.563 123.903 121.300 0.066 0.000 2.379 237 W HA 0.090 4.749 4.660 -0.001 0.000 0.307 237 W C 1.719 178.243 176.519 0.008 0.000 1.200 237 W CA 0.916 58.310 57.345 0.081 0.000 1.297 237 W CB -0.458 29.158 29.460 0.260 0.000 1.140 237 W HN 0.204 nan 8.180 nan 0.000 0.507 238 I N 1.063 121.622 120.570 -0.019 0.000 2.127 238 I HA -0.408 3.762 4.170 -0.001 0.000 0.241 238 I C 1.956 177.831 176.117 -0.402 0.000 1.075 238 I CA 2.302 63.427 61.300 -0.291 0.000 1.334 238 I CB -0.993 36.991 38.000 -0.026 0.000 1.040 238 I HN 0.084 nan 8.210 nan 0.000 0.405 239 N N 0.664 119.226 118.700 -0.230 0.000 2.223 239 N HA -0.166 4.573 4.740 -0.001 0.000 0.185 239 N C 1.505 176.852 175.510 -0.272 0.000 1.016 239 N CA 1.250 54.163 53.050 -0.228 0.000 0.863 239 N CB -0.271 38.143 38.487 -0.123 0.000 0.983 239 N HN 0.398 nan 8.380 nan 0.000 0.429 240 N N -0.105 118.427 118.700 -0.280 0.000 2.188 240 N HA -0.079 4.660 4.740 -0.001 0.000 0.184 240 N C 1.454 176.738 175.510 -0.377 0.000 1.018 240 N CA 0.590 53.477 53.050 -0.271 0.000 0.858 240 N CB 0.193 38.553 38.487 -0.212 0.000 0.989 240 N HN 0.001 nan 8.380 nan 0.000 0.426 241 V N 1.299 120.846 119.914 -0.611 0.000 2.323 241 V HA -0.149 3.970 4.120 -0.001 0.000 0.244 241 V C 2.010 177.738 176.094 -0.609 0.000 1.041 241 V CA 1.313 63.218 62.300 -0.659 0.000 1.025 241 V CB -0.381 30.849 31.823 -0.988 0.000 0.656 241 V HN 0.290 nan 8.190 nan 0.000 0.451 242 I N 0.763 120.869 120.570 -0.774 0.000 2.361 242 I HA -0.205 3.964 4.170 -0.001 0.000 0.251 242 I C 2.581 178.529 176.117 -0.283 0.000 1.133 242 I CA 1.421 62.268 61.300 -0.754 0.000 1.413 242 I CB -0.545 36.980 38.000 -0.791 0.000 1.073 242 I HN 0.285 nan 8.210 nan 0.000 0.424 243 A N 0.447 123.122 122.820 -0.241 0.000 2.014 243 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 243 A C 2.274 179.810 177.584 -0.079 0.000 1.163 243 A CA 1.760 53.722 52.037 -0.125 0.000 0.652 243 A CB -0.421 18.507 19.000 -0.120 0.000 0.808 243 A HN 0.510 nan 8.150 nan 0.000 0.449 244 S N -1.330 114.310 115.700 -0.100 0.000 2.539 244 S HA 0.241 4.710 4.470 -0.001 0.000 0.221 244 S C 0.375 174.976 174.600 0.002 0.000 0.987 244 S CA -0.666 57.504 58.200 -0.051 0.000 0.929 244 S CB -0.039 63.119 63.200 -0.070 0.000 0.832 244 S HN 0.463 nan 8.310 nan 0.000 0.492 245 N N 0.000 118.733 118.700 0.055 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.157 53.050 0.178 0.000 0.885 245 N CB 0.000 38.691 38.487 0.341 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667