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 3est_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 0.000 176.117 176.094 0.039 0.000 1.182 16 V CA 0.000 62.320 62.300 0.033 0.000 1.235 16 V CB 0.000 31.829 31.823 0.010 0.000 1.184 17 V N 3.324 123.263 119.914 0.043 0.000 2.498 17 V HA 0.675 4.794 4.120 -0.001 0.000 0.279 17 V C 1.365 177.485 176.094 0.043 0.000 1.048 17 V CA 0.956 63.281 62.300 0.042 0.000 0.967 17 V CB 0.963 32.811 31.823 0.041 0.000 0.988 17 V HN 1.654 nan 8.190 nan 0.000 0.473 18 G N 3.394 112.220 108.800 0.043 0.000 2.160 18 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.251 18 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.251 18 G C 0.500 175.436 174.900 0.060 0.000 1.008 18 G CA 0.135 45.264 45.100 0.049 0.000 0.724 18 G HN 1.308 nan 8.290 nan 0.000 0.514 19 G N -1.066 107.769 108.800 0.058 0.000 2.510 19 G HA2 0.868 4.827 3.960 -0.001 0.000 0.280 19 G HA3 0.868 4.827 3.960 -0.001 0.000 0.280 19 G C 0.250 175.194 174.900 0.073 0.000 1.386 19 G CA 0.754 45.897 45.100 0.071 0.000 1.047 19 G HN 1.572 nan 8.290 nan 0.000 0.527 20 T N -2.988 111.616 114.554 0.082 0.000 2.900 20 T HA 0.492 4.841 4.350 -0.001 0.000 0.303 20 T C -0.606 174.138 174.700 0.074 0.000 1.142 20 T CA -0.695 61.452 62.100 0.078 0.000 1.007 20 T CB 2.126 71.049 68.868 0.091 0.000 1.156 20 T HN 0.603 nan 8.240 nan 0.000 0.490 21 E N 0.978 121.221 120.200 0.072 0.000 2.465 21 E HA 0.404 4.753 4.350 -0.001 0.000 0.260 21 E C 0.471 177.140 176.600 0.114 0.000 0.980 21 E CA -0.464 55.990 56.400 0.091 0.000 0.927 21 E CB 0.383 30.150 29.700 0.111 0.000 0.934 21 E HN 0.875 nan 8.360 nan 0.000 0.459 22 A N 4.518 127.427 122.820 0.149 0.000 2.386 22 A HA 0.056 4.375 4.320 -0.001 0.000 0.248 22 A C 0.197 177.855 177.584 0.122 0.000 1.082 22 A CA -0.186 51.960 52.037 0.183 0.000 0.789 22 A CB 0.601 19.767 19.000 0.276 0.000 1.025 22 A HN 0.813 nan 8.150 nan 0.000 0.490 23 Q N -0.253 119.546 119.800 -0.003 0.000 2.354 23 Q HA 0.165 4.504 4.340 -0.001 0.000 0.244 23 Q C 1.078 176.987 176.000 -0.152 0.000 0.969 23 Q CA -0.416 55.325 55.803 -0.104 0.000 0.885 23 Q CB 0.651 29.302 28.738 -0.145 0.000 1.241 23 Q HN 0.771 nan 8.270 nan 0.000 0.461 24 R N 0.961 121.305 120.500 -0.260 0.000 2.096 24 R HA -0.199 4.141 4.340 -0.001 0.000 0.240 24 R C 1.096 177.414 176.300 0.030 0.000 1.139 24 R CA 1.895 57.880 56.100 -0.191 0.000 0.952 24 R CB -0.216 30.031 30.300 -0.088 0.000 0.854 24 R HN 0.642 nan 8.270 nan 0.000 0.436 25 N N -0.586 118.090 118.700 -0.039 0.000 2.276 25 N HA 0.042 4.781 4.740 -0.001 0.000 0.212 25 N C 0.591 175.962 175.510 -0.231 0.000 1.127 25 N CA 0.127 53.119 53.050 -0.096 0.000 0.834 25 N CB 0.703 39.080 38.487 -0.184 0.000 1.014 25 N HN -0.101 nan 8.380 nan 0.000 0.491 26 S N -0.515 115.001 115.700 -0.305 0.000 2.388 26 S HA 0.093 4.563 4.470 -0.001 0.000 0.223 26 S C -0.375 173.616 174.600 -1.015 0.000 1.034 26 S CA 0.462 58.218 58.200 -0.741 0.000 0.963 26 S CB -0.079 62.615 63.200 -0.843 0.000 0.827 26 S HN 0.592 nan 8.310 nan 0.000 0.481 27 W N 1.835 123.045 121.300 -0.149 0.000 1.950 27 W HA 0.394 5.053 4.660 -0.001 0.000 0.289 27 W C -2.429 174.086 176.519 -0.007 0.000 0.883 27 W CA -1.441 55.809 57.345 -0.158 0.000 2.031 27 W CB 0.646 29.985 29.460 -0.201 0.000 2.266 27 W HN 0.096 nan 8.180 nan 0.000 0.400 28 P HA -0.066 nan 4.420 nan 0.000 0.245 28 P C 1.301 178.704 177.300 0.171 0.000 1.212 28 P CA 0.976 64.160 63.100 0.140 0.000 0.774 28 P CB 0.307 32.034 31.700 0.044 0.000 0.999 29 S N -2.130 113.703 115.700 0.222 0.000 2.524 29 S HA 0.031 4.500 4.470 -0.001 0.000 0.216 29 S C 1.063 175.797 174.600 0.223 0.000 0.987 29 S CA -0.269 58.057 58.200 0.209 0.000 0.909 29 S CB -0.664 62.664 63.200 0.213 0.000 0.781 29 S HN 0.035 nan 8.310 nan 0.000 0.521 30 Q N 2.105 122.069 119.800 0.273 0.000 2.274 30 Q HA 0.427 4.767 4.340 -0.001 0.000 0.280 30 Q C -0.349 175.827 176.000 0.293 0.000 1.047 30 Q CA -0.139 55.819 55.803 0.258 0.000 0.907 30 Q CB 0.210 29.080 28.738 0.219 0.000 1.171 30 Q HN 0.640 nan 8.270 nan 0.000 0.381 31 I N 0.061 120.801 120.570 0.284 0.000 2.797 31 I HA 0.658 4.827 4.170 -0.001 0.000 0.307 31 I C -0.642 175.703 176.117 0.379 0.000 1.033 31 I CA -0.702 60.759 61.300 0.268 0.000 1.071 31 I CB 2.437 40.519 38.000 0.137 0.000 1.255 31 I HN 0.458 nan 8.210 nan 0.000 0.445 32 S N 4.271 120.090 115.700 0.198 0.000 2.438 32 S HA 0.602 5.072 4.470 -0.001 0.000 0.316 32 S C -0.786 173.826 174.600 0.021 0.000 1.084 32 S CA -0.587 57.685 58.200 0.120 0.000 1.107 32 S CB 0.503 63.565 63.200 -0.232 0.000 0.981 32 S HN 0.708 nan 8.310 nan 0.000 0.466 33 L N 6.270 127.479 121.223 -0.022 0.000 2.261 33 L HA 0.487 4.826 4.340 -0.001 0.000 0.289 33 L C -0.321 176.507 176.870 -0.071 0.000 1.059 33 L CA 0.458 55.266 54.840 -0.053 0.000 0.816 33 L CB 0.702 42.731 42.059 -0.050 0.000 1.191 33 L HN 0.738 nan 8.230 nan 0.000 0.431 34 Q N 4.192 124.012 119.800 0.034 0.000 2.351 34 Q HA 0.508 4.848 4.340 -0.001 0.000 0.273 34 Q C -1.413 174.815 176.000 0.381 0.000 1.077 34 Q CA -0.748 55.146 55.803 0.152 0.000 0.843 34 Q CB 2.422 31.224 28.738 0.107 0.000 1.367 34 Q HN 0.655 nan 8.270 nan 0.000 0.449 35 Y N -2.511 117.974 120.300 0.309 0.000 2.833 35 Y HA 0.447 4.995 4.550 -0.002 0.000 0.319 35 Y C 0.953 176.887 175.900 0.056 0.000 1.254 35 Y CA -1.325 56.926 58.100 0.252 0.000 1.138 35 Y CB 0.545 39.056 38.460 0.084 0.000 1.352 35 Y HN 0.554 nan 8.280 nan 0.000 0.546 36 S N 0.245 115.828 115.700 -0.194 0.000 2.751 36 S HA -0.021 4.449 4.470 -0.001 0.000 0.248 36 S C 0.320 174.772 174.600 -0.246 0.000 0.979 36 S CA 0.897 58.975 58.200 -0.202 0.000 0.987 36 S CB -1.239 61.892 63.200 -0.116 0.000 0.777 36 S HN 0.722 nan 8.310 nan 0.000 0.544 37 S N -1.048 114.460 115.700 -0.319 0.000 2.709 37 S HA 0.761 5.230 4.470 -0.001 0.000 0.302 37 S C -1.769 172.563 174.600 -0.448 0.000 1.127 37 S CA -0.855 57.191 58.200 -0.256 0.000 0.905 37 S CB 0.746 63.859 63.200 -0.145 0.000 1.151 37 S HN 0.467 nan 8.310 nan 0.000 0.510 38 W N 0.958 122.158 121.300 -0.168 0.000 2.739 38 W HA 0.733 5.394 4.660 0.001 0.000 0.331 38 W C -0.272 176.092 176.519 -0.258 0.000 1.049 38 W CA -0.604 56.605 57.345 -0.227 0.000 1.234 38 W CB 1.883 31.256 29.460 -0.146 0.000 1.404 38 W HN 0.821 nan 8.180 nan 0.000 0.477 39 A N 1.785 124.481 122.820 -0.206 0.000 2.350 39 A HA 0.506 4.825 4.320 -0.001 0.000 0.324 39 A C -1.325 176.257 177.584 -0.002 0.000 1.118 39 A CA -0.785 51.158 52.037 -0.156 0.000 0.783 39 A CB 0.582 19.414 19.000 -0.280 0.000 1.236 39 A HN 0.757 nan 8.150 nan 0.000 0.457 40 H N 0.808 119.878 119.070 0.000 0.000 2.803 40 H HA 0.376 4.931 4.556 -0.001 0.000 0.330 40 H C 0.855 176.275 175.328 0.153 0.000 1.057 40 H CA 1.566 57.633 56.048 0.032 0.000 1.458 40 H CB 1.185 30.912 29.762 -0.059 0.000 1.470 40 H HN 0.557 nan 8.280 nan 0.000 0.560 41 T N 2.922 117.270 114.554 -0.343 0.000 2.989 41 T HA 0.249 4.598 4.350 -0.001 0.000 0.250 41 T C -0.440 174.107 174.700 -0.255 0.000 0.981 41 T CA 0.484 62.525 62.100 -0.097 0.000 0.980 41 T CB 0.180 69.120 68.868 0.120 0.000 1.133 41 T HN 0.625 nan 8.240 nan 0.000 0.489 42 c N 0.385 118.667 118.600 -0.529 0.000 3.239 42 c HA 0.773 5.343 4.570 -0.001 0.000 0.317 42 c C 0.822 174.866 174.090 -0.077 0.000 1.310 42 c CA -1.217 54.989 56.329 -0.204 0.000 1.371 42 c CB 1.184 43.618 42.510 -0.128 0.000 1.714 42 c HN 0.556 nan 8.230 nan 0.000 0.473 43 G N 0.107 108.998 108.800 0.152 0.000 2.588 43 G HA2 0.675 4.634 3.960 -0.001 0.000 0.281 43 G HA3 0.675 4.634 3.960 -0.001 0.000 0.281 43 G C -0.083 174.881 174.900 0.107 0.000 1.236 43 G CA 0.402 45.637 45.100 0.226 0.000 0.969 43 G HN 1.358 nan 8.290 nan 0.000 0.504 44 G N -2.141 106.733 108.800 0.122 0.000 2.608 44 G HA2 0.570 4.529 3.960 -0.001 0.000 0.291 44 G HA3 0.570 4.529 3.960 -0.001 0.000 0.291 44 G C -1.276 173.679 174.900 0.092 0.000 1.425 44 G CA -0.409 44.738 45.100 0.079 0.000 0.787 44 G HN 0.697 nan 8.290 nan 0.000 0.484 45 T N 0.564 115.165 114.554 0.079 0.000 2.824 45 T HA 0.445 4.794 4.350 -0.001 0.000 0.282 45 T C -0.650 174.112 174.700 0.104 0.000 0.993 45 T CA -0.397 61.758 62.100 0.092 0.000 0.967 45 T CB 1.806 70.711 68.868 0.061 0.000 0.960 45 T HN 0.449 nan 8.240 nan 0.000 0.441 46 L N 5.046 126.338 121.223 0.115 0.000 2.456 46 L HA 0.374 4.713 4.340 -0.001 0.000 0.277 46 L C 0.863 177.801 176.870 0.113 0.000 1.124 46 L CA 0.198 55.105 54.840 0.111 0.000 0.880 46 L CB -0.259 41.861 42.059 0.103 0.000 1.192 46 L HN 0.769 nan 8.230 nan 0.000 0.463 47 I N 0.644 121.290 120.570 0.127 0.000 4.181 47 I HA 0.460 4.629 4.170 -0.001 0.000 0.331 47 I C 0.517 176.702 176.117 0.114 0.000 1.312 47 I CA -0.261 61.104 61.300 0.109 0.000 1.146 47 I CB 0.247 38.300 38.000 0.089 0.000 1.074 47 I HN 0.468 nan 8.210 nan 0.000 0.402 48 R N 0.514 121.111 120.500 0.162 0.000 2.752 48 R HA 0.381 4.721 4.340 -0.001 0.000 0.271 48 R C 0.160 176.543 176.300 0.139 0.000 1.026 48 R CA -0.519 55.681 56.100 0.166 0.000 0.901 48 R CB 1.012 31.489 30.300 0.295 0.000 1.243 48 R HN 0.019 nan 8.270 nan 0.000 0.463 49 Q N 0.198 120.060 119.800 0.105 0.000 2.364 49 Q HA -0.086 4.253 4.340 -0.001 0.000 0.207 49 Q C 0.049 176.068 176.000 0.032 0.000 0.970 49 Q CA 1.718 57.558 55.803 0.061 0.000 0.888 49 Q CB 0.017 28.781 28.738 0.043 0.000 0.951 49 Q HN 0.596 nan 8.270 nan 0.000 0.469 50 N N -2.340 116.383 118.700 0.040 0.000 2.241 50 N HA 0.120 4.859 4.740 -0.001 0.000 0.238 50 N C -1.110 174.199 175.510 -0.335 0.000 1.244 50 N CA -0.458 52.519 53.050 -0.123 0.000 0.880 50 N CB 0.516 38.908 38.487 -0.157 0.000 1.179 50 N HN -0.009 nan 8.380 nan 0.000 0.513 51 W N 0.897 122.192 121.300 -0.009 0.000 2.883 51 W HA 0.625 5.284 4.660 -0.001 0.000 0.335 51 W C -1.001 175.517 176.519 -0.001 0.000 1.083 51 W CA -0.766 56.571 57.345 -0.013 0.000 1.233 51 W CB 1.787 31.230 29.460 -0.028 0.000 1.412 51 W HN -0.312 nan 8.180 nan 0.000 0.490 52 V N 4.651 124.701 119.914 0.228 0.000 2.540 52 V HA 0.452 4.571 4.120 -0.001 0.000 0.302 52 V C -0.266 175.931 176.094 0.171 0.000 1.035 52 V CA -1.144 61.247 62.300 0.152 0.000 0.873 52 V CB 1.770 33.637 31.823 0.074 0.000 0.992 52 V HN 0.611 nan 8.190 nan 0.000 0.428 53 M N 4.628 124.304 119.600 0.128 0.000 2.180 53 M HA 0.627 5.106 4.480 -0.001 0.000 0.350 53 M C -0.400 175.934 176.300 0.056 0.000 1.125 53 M CA 0.389 55.751 55.300 0.103 0.000 1.031 53 M CB 1.479 34.133 32.600 0.089 0.000 1.623 53 M HN 0.807 nan 8.290 nan 0.000 0.451 54 T N 2.712 117.281 114.554 0.026 0.000 2.618 54 T HA 0.824 5.173 4.350 -0.001 0.000 0.286 54 T C -1.476 173.162 174.700 -0.104 0.000 1.027 54 T CA -0.450 61.631 62.100 -0.033 0.000 1.063 54 T CB 1.454 70.301 68.868 -0.036 0.000 1.440 54 T HN 0.807 nan 8.240 nan 0.000 0.505 55 A N 0.484 123.186 122.820 -0.198 0.000 2.310 55 A HA 0.720 5.040 4.320 -0.001 0.000 0.299 55 A C 1.480 178.803 177.584 -0.435 0.000 1.147 55 A CA 0.219 52.065 52.037 -0.317 0.000 0.818 55 A CB 0.325 19.107 19.000 -0.362 0.000 1.096 55 A HN 1.168 nan 8.150 nan 0.000 0.495 56 A N 1.258 123.728 122.820 -0.583 0.000 1.978 56 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 56 A C 1.764 178.949 177.584 -0.666 0.000 1.170 56 A CA 1.900 53.504 52.037 -0.722 0.000 0.636 56 A CB -0.996 17.201 19.000 -1.339 0.000 0.810 56 A HN 1.097 nan 8.150 nan 0.000 0.448 57 H N -2.031 116.649 119.070 -0.649 0.000 2.559 57 H HA -0.010 4.546 4.556 -0.001 0.000 0.273 57 H C 1.702 176.994 175.328 -0.060 0.000 1.000 57 H CA 1.163 57.121 56.048 -0.149 0.000 1.195 57 H CB -0.738 29.061 29.762 0.061 0.000 1.368 57 H HN 0.427 nan 8.280 nan 0.000 0.592 58 c N 1.372 119.647 118.600 -0.541 0.000 2.446 58 c HA -0.003 4.566 4.570 -0.001 0.000 0.279 58 c C 2.341 176.341 174.090 -0.150 0.000 1.366 58 c CA 0.782 56.914 56.329 -0.328 0.000 1.763 58 c CB -0.511 41.808 42.510 -0.318 0.000 1.929 58 c HN 0.664 nan 8.230 nan 0.000 0.509 59 V N -2.833 117.009 119.914 -0.121 0.000 3.006 59 V HA 0.299 4.418 4.120 -0.001 0.000 0.357 59 V C 0.767 176.870 176.094 0.015 0.000 1.377 59 V CA 0.395 62.668 62.300 -0.044 0.000 1.198 59 V CB -0.590 31.215 31.823 -0.029 0.000 1.216 59 V HN 0.144 nan 8.190 nan 0.000 0.520 60 D N 1.349 121.783 120.400 0.057 0.000 2.178 60 D HA -0.028 4.612 4.640 -0.001 0.000 0.201 60 D C 1.117 177.466 176.300 0.082 0.000 0.980 60 D CA 1.034 55.119 54.000 0.141 0.000 0.842 60 D CB 0.119 41.054 40.800 0.226 0.000 0.948 60 D HN 0.363 nan 8.370 nan 0.000 0.472 61 R N 1.374 121.891 120.500 0.028 0.000 2.404 61 R HA 0.100 4.439 4.340 -0.001 0.000 0.291 61 R C 0.518 176.818 176.300 0.000 0.000 1.025 61 R CA -0.259 55.840 56.100 -0.003 0.000 0.991 61 R CB 0.696 30.959 30.300 -0.061 0.000 1.053 61 R HN 0.058 nan 8.270 nan 0.000 0.479 62 E N 4.541 124.745 120.200 0.008 0.000 1.852 62 E HA 0.036 4.385 4.350 -0.001 0.000 0.276 62 E C -0.834 175.774 176.600 0.014 0.000 1.163 62 E CA -0.115 56.295 56.400 0.017 0.000 1.117 62 E CB -0.133 29.579 29.700 0.020 0.000 1.124 62 E HN 0.144 nan 8.360 nan 0.000 0.458 63 L N 1.730 122.965 121.223 0.021 0.000 2.298 63 L HA 0.498 4.837 4.340 -0.001 0.000 0.268 63 L C 0.686 177.606 176.870 0.083 0.000 1.010 63 L CA -0.804 54.063 54.840 0.045 0.000 0.812 63 L CB 1.485 43.562 42.059 0.031 0.000 1.331 63 L HN 0.201 nan 8.230 nan 0.000 0.450 64 T N 0.922 115.545 114.554 0.114 0.000 2.936 64 T HA 0.869 5.218 4.350 -0.001 0.000 0.282 64 T C -0.493 174.379 174.700 0.287 0.000 1.003 64 T CA -0.569 61.619 62.100 0.148 0.000 1.005 64 T CB 1.792 70.720 68.868 0.100 0.000 1.097 64 T HN 0.703 nan 8.240 nan 0.000 0.532 65 R N -1.360 119.199 120.500 0.098 0.000 3.033 65 R HA 0.548 4.888 4.340 -0.001 0.000 0.284 65 R C -2.539 173.690 176.300 -0.119 0.000 0.997 65 R CA -0.876 55.144 56.100 -0.134 0.000 0.851 65 R CB 0.340 30.311 30.300 -0.548 0.000 1.297 65 R HN 0.392 nan 8.270 nan 0.000 0.518 66 V N 1.902 121.742 119.914 -0.123 0.000 2.459 66 V HA 0.521 4.641 4.120 -0.001 0.000 0.295 66 V C -0.509 175.499 176.094 -0.143 0.000 1.029 66 V CA -0.698 61.546 62.300 -0.094 0.000 0.874 66 V CB 1.900 33.687 31.823 -0.059 0.000 0.985 66 V HN 0.533 nan 8.190 nan 0.000 0.438 67 V N 5.767 125.587 119.914 -0.157 0.000 2.384 67 V HA 0.586 4.706 4.120 -0.001 0.000 0.287 67 V C -0.063 175.938 176.094 -0.156 0.000 1.020 67 V CA -0.624 61.513 62.300 -0.273 0.000 0.850 67 V CB 1.570 33.170 31.823 -0.371 0.000 0.987 67 V HN 0.726 nan 8.190 nan 0.000 0.436 68 V N 1.527 121.341 119.914 -0.167 0.000 2.769 68 V HA 0.994 5.113 4.120 -0.001 0.000 0.312 68 V C 0.881 176.951 176.094 -0.041 0.000 1.058 68 V CA 0.036 62.313 62.300 -0.038 0.000 0.952 68 V CB 1.173 32.987 31.823 -0.015 0.000 1.019 68 V HN 1.601 nan 8.190 nan 0.000 0.445 69 G N 1.517 110.363 108.800 0.076 0.000 2.249 69 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.273 69 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.273 69 G C -0.082 174.861 174.900 0.072 0.000 1.036 69 G CA 0.747 45.910 45.100 0.105 0.000 0.824 69 G HN 1.483 nan 8.290 nan 0.000 0.504 70 E N -1.150 119.138 120.200 0.145 0.000 2.242 70 E HA 0.693 5.043 4.350 -0.001 0.000 0.275 70 E C 0.693 177.551 176.600 0.431 0.000 1.002 70 E CA -0.778 55.703 56.400 0.135 0.000 0.841 70 E CB 1.024 30.678 29.700 -0.076 0.000 1.109 70 E HN 0.381 nan 8.360 nan 0.000 0.394 71 H N 2.449 121.694 119.070 0.291 0.000 1.955 71 H HA 0.341 4.896 4.556 -0.001 0.000 0.196 71 H C -0.573 175.014 175.328 0.433 0.000 0.891 71 H CA 0.062 56.336 56.048 0.376 0.000 1.001 71 H CB 0.407 30.274 29.762 0.174 0.000 1.195 71 H HN 0.416 nan 8.280 nan 0.000 0.384 72 N N 1.665 120.381 118.700 0.027 0.000 2.469 72 N HA 0.099 4.838 4.740 -0.001 0.000 0.253 72 N C 0.626 176.108 175.510 -0.047 0.000 0.970 72 N CA -0.037 53.014 53.050 0.003 0.000 0.940 72 N CB 1.068 39.588 38.487 0.056 0.000 1.128 72 N HN 0.399 nan 8.380 nan 0.000 0.503 73 L N 3.116 124.252 121.223 -0.145 0.000 2.261 73 L HA -0.142 4.197 4.340 -0.001 0.000 0.216 73 L C 1.048 177.859 176.870 -0.098 0.000 1.114 73 L CA 1.190 55.887 54.840 -0.239 0.000 0.777 73 L CB -0.173 41.691 42.059 -0.325 0.000 0.910 73 L HN 0.521 nan 8.230 nan 0.000 0.440 74 N N -1.683 116.991 118.700 -0.044 0.000 2.325 74 N HA 0.056 4.796 4.740 -0.001 0.000 0.182 74 N C 0.039 175.549 175.510 -0.000 0.000 1.088 74 N CA 0.123 53.163 53.050 -0.016 0.000 0.879 74 N CB 0.459 38.944 38.487 -0.003 0.000 0.983 74 N HN 0.315 nan 8.380 nan 0.000 0.471 75 Q N 0.072 119.876 119.800 0.007 0.000 2.397 75 Q HA 0.273 4.612 4.340 -0.001 0.000 0.275 75 Q C -1.368 174.648 176.000 0.027 0.000 1.090 75 Q CA -0.954 54.862 55.803 0.021 0.000 0.809 75 Q CB 1.805 30.562 28.738 0.032 0.000 1.362 75 Q HN 0.026 nan 8.270 nan 0.000 0.431 76 N N 0.859 119.575 118.700 0.026 0.000 2.438 76 N HA -0.005 4.734 4.740 -0.001 0.000 0.267 76 N C -0.179 175.343 175.510 0.019 0.000 1.222 76 N CA 0.720 53.787 53.050 0.028 0.000 0.930 76 N CB 0.433 38.933 38.487 0.021 0.000 1.083 76 N HN 0.536 nan 8.380 nan 0.000 0.476 77 N N 2.367 121.073 118.700 0.011 0.000 2.424 77 N HA 0.118 4.857 4.740 -0.001 0.000 0.178 77 N C 0.902 176.366 175.510 -0.078 0.000 1.060 77 N CA 0.448 53.488 53.050 -0.018 0.000 0.901 77 N CB 0.257 38.740 38.487 -0.005 0.000 0.979 77 N HN 0.737 nan 8.380 nan 0.000 0.451 78 G N 0.341 109.104 108.800 -0.061 0.000 2.162 78 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.260 78 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.260 78 G C 0.925 175.736 174.900 -0.149 0.000 0.976 78 G CA 1.177 46.228 45.100 -0.081 0.000 0.655 78 G HN 0.486 nan 8.290 nan 0.000 0.533 79 T N -2.506 111.927 114.554 -0.202 0.000 2.975 79 T HA 0.427 4.776 4.350 -0.001 0.000 0.261 79 T C 0.546 175.154 174.700 -0.153 0.000 0.984 79 T CA 0.636 62.567 62.100 -0.281 0.000 0.911 79 T CB 0.723 69.215 68.868 -0.628 0.000 1.127 79 T HN 0.336 nan 8.240 nan 0.000 0.514 80 E N 2.340 122.452 120.200 -0.148 0.000 2.442 80 E HA 0.311 4.660 4.350 -0.001 0.000 0.262 80 E C -0.317 176.123 176.600 -0.266 0.000 1.004 80 E CA 0.428 56.669 56.400 -0.265 0.000 0.928 80 E CB 0.303 29.757 29.700 -0.410 0.000 0.937 80 E HN 0.544 nan 8.360 nan 0.000 0.446 81 Q N 1.778 121.365 119.800 -0.354 0.000 2.340 81 Q HA 0.425 4.764 4.340 -0.001 0.000 0.268 81 Q C -1.266 174.474 176.000 -0.433 0.000 1.031 81 Q CA -0.705 54.938 55.803 -0.267 0.000 0.804 81 Q CB 1.532 30.207 28.738 -0.104 0.000 1.286 81 Q HN 0.487 nan 8.270 nan 0.000 0.448 82 Y N 0.807 121.044 120.300 -0.106 0.000 2.328 82 Y HA 0.530 5.080 4.550 -0.001 0.000 0.337 82 Y C -0.271 175.536 175.900 -0.155 0.000 0.966 82 Y CA -0.972 57.028 58.100 -0.168 0.000 1.136 82 Y CB 1.372 39.697 38.460 -0.225 0.000 1.170 82 Y HN 0.304 nan 8.280 nan 0.000 0.470 83 V N 0.805 120.685 119.914 -0.056 0.000 2.735 83 V HA 0.883 5.002 4.120 -0.001 0.000 0.310 83 V C 0.385 176.427 176.094 -0.087 0.000 1.061 83 V CA -1.149 61.113 62.300 -0.063 0.000 0.913 83 V CB 1.495 33.277 31.823 -0.069 0.000 1.005 83 V HN 0.885 nan 8.190 nan 0.000 0.428 84 G N 1.202 109.962 108.800 -0.067 0.000 2.580 84 G HA2 0.519 4.478 3.960 -0.001 0.000 0.278 84 G HA3 0.519 4.478 3.960 -0.001 0.000 0.278 84 G C -0.672 174.195 174.900 -0.054 0.000 1.212 84 G CA -0.574 44.497 45.100 -0.049 0.000 0.939 84 G HN 0.754 nan 8.290 nan 0.000 0.513 85 V N 0.783 120.680 119.914 -0.028 0.000 2.350 85 V HA 0.197 4.316 4.120 -0.001 0.000 0.276 85 V C 1.064 177.126 176.094 -0.053 0.000 1.028 85 V CA -0.250 62.020 62.300 -0.051 0.000 0.860 85 V CB 1.186 32.997 31.823 -0.020 0.000 0.990 85 V HN 0.963 nan 8.190 nan 0.000 0.453 86 Q N 3.890 123.629 119.800 -0.101 0.000 2.250 86 Q HA 0.125 4.465 4.340 -0.001 0.000 0.200 86 Q C 0.686 176.641 176.000 -0.074 0.000 0.941 86 Q CA 0.916 56.666 55.803 -0.088 0.000 0.872 86 Q CB 0.519 29.185 28.738 -0.120 0.000 0.965 86 Q HN 0.667 nan 8.270 nan 0.000 0.480 87 K N 0.159 120.498 120.400 -0.101 0.000 2.543 87 K HA 0.402 4.721 4.320 -0.001 0.000 0.255 87 K C -1.827 174.763 176.600 -0.018 0.000 0.934 87 K CA -0.419 55.839 56.287 -0.049 0.000 0.810 87 K CB 1.483 33.948 32.500 -0.058 0.000 1.315 87 K HN 0.001 nan 8.250 nan 0.000 0.433 88 I N 3.947 124.541 120.570 0.041 0.000 2.389 88 I HA 0.287 4.456 4.170 -0.001 0.000 0.288 88 I C -0.799 175.396 176.117 0.129 0.000 0.999 88 I CA -1.022 60.326 61.300 0.080 0.000 1.129 88 I CB 2.007 40.044 38.000 0.061 0.000 1.288 88 I HN 0.209 nan 8.210 nan 0.000 0.444 89 V N 7.436 127.466 119.914 0.193 0.000 2.293 89 V HA 0.336 4.455 4.120 -0.001 0.000 0.275 89 V C 0.126 176.408 176.094 0.313 0.000 1.021 89 V CA -0.660 61.786 62.300 0.244 0.000 0.815 89 V CB 1.323 33.287 31.823 0.236 0.000 1.025 89 V HN 0.387 nan 8.190 nan 0.000 0.448 90 V N 3.631 123.690 119.914 0.242 0.000 2.644 90 V HA 0.290 4.410 4.120 -0.001 0.000 0.295 90 V C 0.628 176.824 176.094 0.171 0.000 1.053 90 V CA -0.759 61.654 62.300 0.188 0.000 0.987 90 V CB 1.415 33.329 31.823 0.152 0.000 1.006 90 V HN 0.809 nan 8.190 nan 0.000 0.472 91 H N 6.333 125.338 119.070 -0.108 0.000 3.157 91 H HA 0.008 4.563 4.556 -0.001 0.000 0.299 91 H C -1.577 173.708 175.328 -0.072 0.000 0.961 91 H CA -0.948 54.839 56.048 -0.434 0.000 1.428 91 H CB 1.462 30.904 29.762 -0.533 0.000 1.459 91 H HN 0.398 nan 8.280 nan 0.000 0.566 92 P HA -0.197 nan 4.420 nan 0.000 0.218 92 P C 0.654 178.102 177.300 0.246 0.000 1.146 92 P CA 1.324 64.412 63.100 -0.020 0.000 0.820 92 P CB 0.033 31.692 31.700 -0.068 0.000 0.778 93 Y N -3.060 117.239 120.300 -0.002 0.000 2.482 93 Y HA 0.099 4.648 4.550 -0.001 0.000 0.270 93 Y C 1.175 177.070 175.900 -0.008 0.000 1.152 93 Y CA -1.541 56.450 58.100 -0.182 0.000 1.292 93 Y CB -1.103 36.832 38.460 -0.876 0.000 1.070 93 Y HN 0.093 nan 8.280 nan 0.000 0.528 94 W N 3.276 124.686 121.300 0.183 0.000 2.295 94 W HA -0.009 4.650 4.660 -0.002 0.000 0.335 94 W C -0.319 176.267 176.519 0.112 0.000 1.351 94 W CA 0.400 57.855 57.345 0.184 0.000 1.273 94 W CB 0.504 30.044 29.460 0.134 0.000 1.214 94 W HN 0.008 nan 8.180 nan 0.000 0.563 95 N N 4.367 122.634 118.700 -0.722 0.000 2.483 95 N HA 0.100 4.839 4.740 -0.001 0.000 0.267 95 N C 0.800 175.527 175.510 -1.305 0.000 0.998 95 N CA -0.129 52.447 53.050 -0.789 0.000 0.918 95 N CB 1.361 39.613 38.487 -0.392 0.000 1.215 95 N HN 0.416 nan 8.380 nan 0.000 0.500 96 T N 1.089 114.979 114.554 -1.107 0.000 2.751 96 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 96 T C 0.512 174.979 174.700 -0.388 0.000 1.045 96 T CA 1.431 63.164 62.100 -0.613 0.000 1.142 96 T CB 0.032 68.783 68.868 -0.194 0.000 0.851 96 T HN 0.516 nan 8.240 nan 0.000 0.474 97 D N 0.396 120.594 120.400 -0.337 0.000 2.349 97 D HA 0.152 4.791 4.640 -0.001 0.000 0.215 97 D C 0.744 176.904 176.300 -0.233 0.000 1.016 97 D CA 0.432 54.298 54.000 -0.223 0.000 0.870 97 D CB 0.152 40.857 40.800 -0.158 0.000 0.917 97 D HN 0.378 nan 8.370 nan 0.000 0.524 98 D N -1.904 118.298 120.400 -0.330 0.000 2.904 98 D HA 0.547 5.186 4.640 -0.001 0.000 0.290 98 D C 0.228 176.359 176.300 -0.282 0.000 1.180 98 D CA 0.220 54.064 54.000 -0.260 0.000 1.065 98 D CB 1.372 42.053 40.800 -0.199 0.000 1.386 98 D HN -0.137 nan 8.370 nan 0.000 0.599 99 A N -1.321 121.473 122.820 -0.044 0.000 3.645 99 A HA 0.230 4.549 4.320 -0.001 0.000 0.235 99 A C 1.432 178.989 177.584 -0.044 0.000 0.973 99 A CA 1.390 53.423 52.037 -0.006 0.000 1.703 99 A CB -2.258 16.757 19.000 0.025 0.000 0.886 99 A HN 1.948 nan 8.150 nan 0.000 0.780 100 G N -2.089 106.717 108.800 0.010 0.000 2.527 100 G HA2 0.139 4.098 3.960 -0.001 0.000 0.227 100 G HA3 0.139 4.098 3.960 -0.001 0.000 0.227 100 G C 0.360 175.271 174.900 0.020 0.000 1.291 100 G CA 0.644 45.707 45.100 -0.063 0.000 0.904 100 G HN 1.962 nan 8.290 nan 0.000 0.577 101 Y N -1.131 119.256 120.300 0.145 0.000 3.589 101 Y HA -0.137 4.412 4.550 -0.001 0.000 0.218 101 Y C 0.837 176.717 175.900 -0.034 0.000 1.234 101 Y CA 0.994 59.067 58.100 -0.046 0.000 1.576 101 Y CB -1.766 36.709 38.460 0.025 0.000 1.487 101 Y HN 0.736 nan 8.280 nan 0.000 0.616 102 D N 1.621 121.982 120.400 -0.065 0.000 2.558 102 D HA 0.492 5.131 4.640 -0.001 0.000 0.221 102 D C -0.161 175.904 176.300 -0.392 0.000 1.143 102 D CA 0.257 54.051 54.000 -0.343 0.000 1.010 102 D CB -0.277 40.438 40.800 -0.141 0.000 1.068 102 D HN 0.466 nan 8.370 nan 0.000 0.511 103 I N 0.993 121.306 120.570 -0.430 0.000 2.722 103 I HA 0.622 4.791 4.170 -0.001 0.000 0.292 103 I C -1.885 174.136 176.117 -0.160 0.000 1.267 103 I CA -0.499 60.613 61.300 -0.314 0.000 1.036 103 I CB 1.684 39.414 38.000 -0.451 0.000 1.281 103 I HN 0.240 nan 8.210 nan 0.000 0.423 104 A N 7.277 130.095 122.820 -0.002 0.000 2.572 104 A HA 0.834 5.154 4.320 -0.001 0.000 0.295 104 A C -2.087 175.628 177.584 0.217 0.000 1.072 104 A CA -0.544 51.581 52.037 0.147 0.000 0.691 104 A CB 1.797 20.804 19.000 0.012 0.000 1.291 104 A HN 0.609 nan 8.150 nan 0.000 0.404 105 L N 1.818 123.216 121.223 0.292 0.000 2.325 105 L HA 0.530 4.870 4.340 -0.001 0.000 0.281 105 L C -1.079 176.002 176.870 0.352 0.000 1.004 105 L CA -0.368 54.658 54.840 0.309 0.000 0.823 105 L CB 1.522 43.703 42.059 0.203 0.000 1.236 105 L HN 0.586 nan 8.230 nan 0.000 0.415 106 L N 4.191 125.573 121.223 0.266 0.000 2.305 106 L HA 0.554 4.893 4.340 -0.001 0.000 0.284 106 L C -0.017 176.701 176.870 -0.253 0.000 1.013 106 L CA -0.481 54.384 54.840 0.041 0.000 0.819 106 L CB 1.671 43.733 42.059 0.004 0.000 1.227 106 L HN 0.577 nan 8.230 nan 0.000 0.417 107 R N 4.257 124.410 120.500 -0.577 0.000 2.229 107 R HA 0.532 4.872 4.340 -0.001 0.000 0.328 107 R C -0.802 175.164 176.300 -0.556 0.000 1.009 107 R CA -0.623 54.796 56.100 -1.136 0.000 0.864 107 R CB 0.818 30.342 30.300 -1.294 0.000 1.085 107 R HN 0.613 nan 8.270 nan 0.000 0.453 108 L N 3.822 124.758 121.223 -0.478 0.000 2.417 108 L HA 0.211 4.551 4.340 -0.001 0.000 0.268 108 L C 1.631 178.373 176.870 -0.213 0.000 1.158 108 L CA -0.282 54.401 54.840 -0.261 0.000 0.819 108 L CB 1.074 43.020 42.059 -0.187 0.000 1.112 108 L HN 0.807 nan 8.230 nan 0.000 0.458 109 A N 2.403 125.143 122.820 -0.134 0.000 1.972 109 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 109 A C 0.831 178.365 177.584 -0.084 0.000 1.169 109 A CA 1.255 53.235 52.037 -0.095 0.000 0.635 109 A CB -0.119 18.845 19.000 -0.061 0.000 0.810 109 A HN 0.845 nan 8.150 nan 0.000 0.446 110 Q N -1.637 118.113 119.800 -0.083 0.000 2.456 110 Q HA 0.472 4.811 4.340 -0.001 0.000 0.283 110 Q C -1.120 174.841 176.000 -0.065 0.000 1.084 110 Q CA -0.622 55.143 55.803 -0.062 0.000 0.801 110 Q CB 1.941 30.655 28.738 -0.040 0.000 1.434 110 Q HN 0.124 nan 8.270 nan 0.000 0.419 111 S N 1.229 116.903 115.700 -0.044 0.000 2.481 111 S HA 0.248 4.717 4.470 -0.001 0.000 0.276 111 S C 0.140 174.730 174.600 -0.016 0.000 1.247 111 S CA -0.620 57.563 58.200 -0.028 0.000 1.053 111 S CB 0.125 63.319 63.200 -0.011 0.000 0.925 111 S HN 0.390 nan 8.310 nan 0.000 0.491 112 V N 3.742 123.649 119.914 -0.013 0.000 3.185 112 V HA 0.458 4.578 4.120 -0.001 0.000 0.305 112 V C 0.462 176.560 176.094 0.007 0.000 1.090 112 V CA -0.503 61.793 62.300 -0.006 0.000 1.107 112 V CB 0.387 32.206 31.823 -0.005 0.000 1.061 112 V HN 0.684 nan 8.190 nan 0.000 0.480 113 T N 4.546 119.107 114.554 0.011 0.000 2.743 113 T HA 0.503 4.852 4.350 -0.001 0.000 0.293 113 T C -0.007 174.709 174.700 0.027 0.000 0.945 113 T CA -0.273 61.838 62.100 0.018 0.000 1.030 113 T CB 0.457 69.337 68.868 0.019 0.000 0.912 113 T HN 0.575 nan 8.240 nan 0.000 0.483 114 L N 4.994 126.232 121.223 0.025 0.000 2.380 114 L HA 0.390 4.729 4.340 -0.001 0.000 0.273 114 L C 0.646 177.528 176.870 0.020 0.000 1.138 114 L CA -0.315 54.540 54.840 0.026 0.000 0.832 114 L CB 0.114 42.185 42.059 0.020 0.000 1.124 114 L HN 0.810 nan 8.230 nan 0.000 0.454 115 N N -0.527 118.183 118.700 0.017 0.000 3.588 115 N HA 0.087 4.826 4.740 -0.001 0.000 0.340 115 N C 0.177 175.631 175.510 -0.093 0.000 1.609 115 N CA -0.149 52.894 53.050 -0.011 0.000 0.811 115 N CB 0.282 38.794 38.487 0.043 0.000 2.184 115 N HN 0.264 nan 8.380 nan 0.000 0.577 116 S N -2.172 113.387 115.700 -0.236 0.000 2.561 116 S HA 0.056 4.525 4.470 -0.001 0.000 0.225 116 S C 0.425 174.694 174.600 -0.551 0.000 0.977 116 S CA 0.330 58.276 58.200 -0.422 0.000 0.926 116 S CB -0.736 62.138 63.200 -0.544 0.000 0.769 116 S HN 0.504 nan 8.310 nan 0.000 0.533 117 Y N 1.020 121.316 120.300 -0.007 0.000 2.509 117 Y HA 0.448 4.998 4.550 -0.001 0.000 0.270 117 Y C 0.454 176.370 175.900 0.027 0.000 1.103 117 Y CA -0.458 57.647 58.100 0.007 0.000 1.278 117 Y CB 0.550 39.016 38.460 0.010 0.000 1.087 117 Y HN 0.136 nan 8.280 nan 0.000 0.542 118 V N 2.091 122.073 119.914 0.114 0.000 2.398 118 V HA 0.389 4.509 4.120 -0.001 0.000 0.282 118 V C -0.654 175.471 176.094 0.053 0.000 1.014 118 V CA -0.796 61.560 62.300 0.093 0.000 0.838 118 V CB 1.128 33.003 31.823 0.087 0.000 1.018 118 V HN -0.029 nan 8.190 nan 0.000 0.432 119 Q N 3.048 122.883 119.800 0.060 0.000 2.458 119 Q HA 0.655 4.994 4.340 -0.001 0.000 0.282 119 Q C -0.818 175.228 176.000 0.076 0.000 1.106 119 Q CA -0.824 55.010 55.803 0.051 0.000 0.814 119 Q CB 3.258 32.015 28.738 0.033 0.000 1.425 119 Q HN 0.569 nan 8.270 nan 0.000 0.437 120 L N 0.624 121.889 121.223 0.070 0.000 2.371 120 L HA 0.428 4.767 4.340 -0.001 0.000 0.272 120 L C 0.975 177.906 176.870 0.101 0.000 1.124 120 L CA -0.590 54.300 54.840 0.083 0.000 0.816 120 L CB 0.538 42.639 42.059 0.069 0.000 1.129 120 L HN 0.649 nan 8.230 nan 0.000 0.448 121 G N 1.552 110.423 108.800 0.117 0.000 2.406 121 G HA2 0.302 4.261 3.960 -0.001 0.000 0.251 121 G HA3 0.302 4.261 3.960 -0.001 0.000 0.251 121 G C -0.372 174.594 174.900 0.110 0.000 1.271 121 G CA -0.317 44.866 45.100 0.138 0.000 0.859 121 G HN 0.449 nan 8.290 nan 0.000 0.540 122 V N 4.707 124.698 119.914 0.128 0.000 2.461 122 V HA 0.551 4.671 4.120 -0.001 0.000 0.275 122 V C 0.108 176.245 176.094 0.072 0.000 1.047 122 V CA -0.779 61.578 62.300 0.095 0.000 0.955 122 V CB 0.366 32.251 31.823 0.103 0.000 0.988 122 V HN 0.516 nan 8.190 nan 0.000 0.471 123 L N 8.057 129.297 121.223 0.028 0.000 2.360 123 L HA 0.573 4.912 4.340 -0.001 0.000 0.271 123 L C -1.860 174.980 176.870 -0.051 0.000 1.057 123 L CA -1.922 52.904 54.840 -0.023 0.000 0.803 123 L CB 1.536 43.587 42.059 -0.014 0.000 1.207 123 L HN 0.542 nan 8.230 nan 0.000 0.445 124 P HA 0.086 nan 4.420 nan 0.000 0.271 124 P C -0.707 176.557 177.300 -0.060 0.000 1.233 124 P CA -0.565 62.448 63.100 -0.144 0.000 0.789 124 P CB 0.492 31.975 31.700 -0.362 0.000 0.951 125 R N 1.024 121.515 120.500 -0.016 0.000 2.590 125 R HA 0.358 4.697 4.340 -0.001 0.000 0.274 125 R C -0.011 176.282 176.300 -0.011 0.000 1.061 125 R CA -0.380 55.717 56.100 -0.005 0.000 1.081 125 R CB 0.006 30.312 30.300 0.010 0.000 0.984 125 R HN 0.608 nan 8.270 nan 0.000 0.448 126 A N 2.497 125.312 122.820 -0.009 0.000 2.561 126 A HA 0.310 4.630 4.320 -0.001 0.000 0.234 126 A C 1.320 178.896 177.584 -0.013 0.000 1.055 126 A CA 0.778 52.808 52.037 -0.011 0.000 0.756 126 A CB -0.330 18.665 19.000 -0.008 0.000 0.986 126 A HN 1.156 nan 8.150 nan 0.000 0.505 127 G N 1.539 110.325 108.800 -0.023 0.000 2.225 127 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.254 127 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.254 127 G C 0.527 175.424 174.900 -0.005 0.000 0.988 127 G CA 0.518 45.604 45.100 -0.024 0.000 0.625 127 G HN 1.355 nan 8.290 nan 0.000 0.527 128 T N 2.824 117.387 114.554 0.016 0.000 2.871 128 T HA 0.447 4.797 4.350 -0.001 0.000 0.296 128 T C 0.461 175.206 174.700 0.075 0.000 0.998 128 T CA 0.492 62.627 62.100 0.057 0.000 1.162 128 T CB 0.893 69.825 68.868 0.107 0.000 0.947 128 T HN 0.299 nan 8.240 nan 0.000 0.536 129 I N 4.018 124.620 120.570 0.053 0.000 2.474 129 I HA 0.386 4.556 4.170 -0.001 0.000 0.294 129 I C 0.233 176.362 176.117 0.021 0.000 1.005 129 I CA -0.825 60.499 61.300 0.040 0.000 1.113 129 I CB 1.632 39.638 38.000 0.010 0.000 1.289 129 I HN 0.478 nan 8.210 nan 0.000 0.436 130 L N 3.865 125.085 121.223 -0.005 0.000 2.421 130 L HA 0.566 4.906 4.340 -0.001 0.000 0.263 130 L C 0.883 177.729 176.870 -0.040 0.000 1.122 130 L CA -0.500 54.303 54.840 -0.061 0.000 0.804 130 L CB 1.018 42.995 42.059 -0.138 0.000 1.150 130 L HN 0.707 nan 8.230 nan 0.000 0.457 131 A N 1.583 124.376 122.820 -0.045 0.000 2.366 131 A HA 0.127 4.446 4.320 -0.001 0.000 0.249 131 A C 0.017 177.577 177.584 -0.039 0.000 1.084 131 A CA -0.278 51.739 52.037 -0.033 0.000 0.794 131 A CB -0.079 18.905 19.000 -0.027 0.000 1.034 131 A HN 0.815 nan 8.150 nan 0.000 0.491 132 N N 0.369 119.051 118.700 -0.030 0.000 2.407 132 N HA 0.015 4.755 4.740 -0.001 0.000 0.250 132 N C 0.352 175.840 175.510 -0.036 0.000 1.236 132 N CA 1.150 54.178 53.050 -0.036 0.000 0.879 132 N CB 0.006 38.472 38.487 -0.034 0.000 1.088 132 N HN 0.755 nan 8.380 nan 0.000 0.450 133 N N 0.359 119.033 118.700 -0.045 0.000 2.758 133 N HA -0.204 4.535 4.740 -0.001 0.000 0.248 133 N C -1.516 173.967 175.510 -0.044 0.000 1.076 133 N CA 0.785 53.810 53.050 -0.042 0.000 0.696 133 N CB -1.136 37.342 38.487 -0.014 0.000 0.979 133 N HN 0.407 nan 8.380 nan 0.000 0.550 134 S N 0.892 116.549 115.700 -0.072 0.000 2.562 134 S HA 0.427 4.896 4.470 -0.001 0.000 0.275 134 S C -2.315 172.234 174.600 -0.086 0.000 1.281 134 S CA -0.901 57.256 58.200 -0.071 0.000 1.045 134 S CB 1.374 64.509 63.200 -0.109 0.000 0.962 134 S HN 0.147 nan 8.310 nan 0.000 0.503 135 P HA 0.287 nan 4.420 nan 0.000 0.274 135 P C -0.998 176.352 177.300 0.084 0.000 1.291 135 P CA -0.146 63.013 63.100 0.098 0.000 0.815 135 P CB -0.288 31.561 31.700 0.248 0.000 0.897 136 c N 4.103 122.645 118.600 -0.096 0.000 2.994 136 c HA 0.561 5.130 4.570 -0.001 0.000 0.304 136 c C -0.504 173.469 174.090 -0.194 0.000 1.273 136 c CA -0.449 55.869 56.329 -0.019 0.000 1.537 136 c CB 1.398 43.815 42.510 -0.154 0.000 2.001 136 c HN 0.476 nan 8.230 nan 0.000 0.471 137 Y N 0.733 121.069 120.300 0.060 0.000 2.468 137 Y HA 0.684 5.233 4.550 -0.001 0.000 0.342 137 Y C 0.079 175.895 175.900 -0.139 0.000 1.021 137 Y CA -0.589 57.485 58.100 -0.044 0.000 1.079 137 Y CB 1.330 39.686 38.460 -0.174 0.000 1.226 137 Y HN 0.610 nan 8.280 nan 0.000 0.460 138 I N 3.046 123.610 120.570 -0.011 0.000 2.412 138 I HA 0.449 4.619 4.170 -0.001 0.000 0.296 138 I C -0.419 175.642 176.117 -0.093 0.000 0.987 138 I CA -0.228 61.063 61.300 -0.016 0.000 1.180 138 I CB 0.959 39.016 38.000 0.095 0.000 1.340 138 I HN 0.775 nan 8.210 nan 0.000 0.455 139 T N 2.817 117.274 114.554 -0.161 0.000 2.940 139 T HA 0.963 5.312 4.350 -0.001 0.000 0.288 139 T C -0.200 174.394 174.700 -0.177 0.000 1.033 139 T CA -0.511 61.437 62.100 -0.253 0.000 1.033 139 T CB 1.920 70.521 68.868 -0.445 0.000 1.079 139 T HN 1.049 nan 8.240 nan 0.000 0.496 140 G N -0.381 108.250 108.800 -0.281 0.000 2.339 140 G HA2 0.288 4.247 3.960 -0.001 0.000 0.302 140 G HA3 0.288 4.247 3.960 -0.001 0.000 0.302 140 G C -0.887 173.850 174.900 -0.271 0.000 1.425 140 G CA -0.856 44.125 45.100 -0.199 0.000 0.899 140 G HN 0.683 nan 8.290 nan 0.000 0.619 141 W N 0.987 122.250 121.300 -0.061 0.000 3.239 141 W HA 0.346 5.006 4.660 -0.001 0.000 0.348 141 W C 1.263 177.717 176.519 -0.108 0.000 1.183 141 W CA 0.100 57.336 57.345 -0.181 0.000 1.819 141 W CB 0.763 29.927 29.460 -0.494 0.000 1.091 141 W HN 0.843 nan 8.180 nan 0.000 0.629 142 G N 1.047 109.954 108.800 0.178 0.000 2.583 142 G HA2 0.260 4.219 3.960 -0.001 0.000 0.275 142 G HA3 0.260 4.219 3.960 -0.001 0.000 0.275 142 G C 0.111 175.081 174.900 0.115 0.000 1.342 142 G CA -0.731 44.473 45.100 0.174 0.000 1.030 142 G HN -0.064 nan 8.290 nan 0.000 0.520 143 L N 0.130 121.419 121.223 0.109 0.000 2.615 143 L HA 0.016 4.355 4.340 -0.001 0.000 0.284 143 L C 1.925 178.836 176.870 0.067 0.000 1.237 143 L CA 0.536 55.427 54.840 0.084 0.000 0.905 143 L CB 0.265 42.371 42.059 0.079 0.000 1.149 143 L HN 0.762 nan 8.230 nan 0.000 0.499 144 T N -0.195 114.394 114.554 0.058 0.000 3.107 144 T HA 0.206 4.555 4.350 -0.001 0.000 0.249 144 T C 0.806 175.533 174.700 0.044 0.000 1.096 144 T CA -0.047 62.082 62.100 0.049 0.000 1.012 144 T CB 0.295 69.190 68.868 0.045 0.000 0.977 144 T HN 0.616 nan 8.240 nan 0.000 0.527 148 N N 0.153 118.879 118.700 0.044 0.000 2.782 148 N HA -0.147 4.592 4.740 -0.001 0.000 0.251 148 N C 0.493 176.028 175.510 0.042 0.000 1.101 148 N CA 1.564 54.639 53.050 0.042 0.000 0.764 148 N CB -0.941 37.566 38.487 0.034 0.000 1.122 148 N HN 0.947 nan 8.380 nan 0.000 0.561 149 G N -0.362 108.466 108.800 0.047 0.000 2.849 149 G HA2 0.573 4.532 3.960 -0.001 0.000 0.174 149 G HA3 0.573 4.532 3.960 -0.001 0.000 0.174 149 G C -0.059 174.873 174.900 0.053 0.000 1.370 149 G CA -0.001 45.127 45.100 0.046 0.000 1.040 149 G HN 0.315 nan 8.290 nan 0.000 0.582 150 Q N -1.051 118.781 119.800 0.054 0.000 2.433 150 Q HA 0.638 4.978 4.340 -0.001 0.000 0.279 150 Q C -0.825 175.217 176.000 0.070 0.000 1.105 150 Q CA -0.905 54.935 55.803 0.060 0.000 0.815 150 Q CB 1.905 30.673 28.738 0.051 0.000 1.403 150 Q HN 0.358 nan 8.270 nan 0.000 0.435 151 L N 1.303 122.573 121.223 0.079 0.000 2.483 151 L HA 0.304 4.643 4.340 -0.001 0.000 0.275 151 L C 0.332 177.249 176.870 0.077 0.000 1.220 151 L CA -0.213 54.679 54.840 0.087 0.000 0.833 151 L CB 0.286 42.395 42.059 0.083 0.000 1.102 151 L HN 0.833 nan 8.230 nan 0.000 0.490 152 A N 2.163 125.041 122.820 0.097 0.000 2.340 152 A HA 0.241 4.560 4.320 -0.001 0.000 0.268 152 A C 0.721 178.387 177.584 0.137 0.000 1.100 152 A CA -0.342 51.754 52.037 0.099 0.000 0.803 152 A CB 0.768 19.817 19.000 0.083 0.000 1.043 152 A HN 0.905 nan 8.150 nan 0.000 0.488 153 Q N 0.110 119.973 119.800 0.104 0.000 2.096 153 Q HA -0.024 4.315 4.340 -0.001 0.000 0.197 153 Q C 0.755 176.858 176.000 0.171 0.000 0.964 153 Q CA 1.518 57.376 55.803 0.092 0.000 0.838 153 Q CB -0.146 28.623 28.738 0.052 0.000 0.906 153 Q HN 0.935 nan 8.270 nan 0.000 0.444 154 T N -1.451 113.177 114.554 0.123 0.000 2.929 154 T HA 0.428 4.777 4.350 -0.001 0.000 0.284 154 T C -0.214 174.407 174.700 -0.133 0.000 1.014 154 T CA -0.925 61.177 62.100 0.002 0.000 1.051 154 T CB 1.371 70.207 68.868 -0.054 0.000 1.028 154 T HN 0.002 nan 8.240 nan 0.000 0.485 155 L N 2.712 123.666 121.223 -0.447 0.000 2.534 155 L HA 0.241 4.581 4.340 -0.001 0.000 0.271 155 L C -0.026 176.660 176.870 -0.307 0.000 1.178 155 L CA 0.576 54.953 54.840 -0.772 0.000 0.907 155 L CB -0.059 41.574 42.059 -0.711 0.000 1.164 155 L HN 0.608 nan 8.230 nan 0.000 0.482 156 Q N 4.927 124.539 119.800 -0.314 0.000 2.245 156 Q HA 0.378 4.718 4.340 -0.001 0.000 0.256 156 Q C -0.910 175.024 176.000 -0.110 0.000 0.942 156 Q CA -0.401 55.330 55.803 -0.120 0.000 0.896 156 Q CB 1.888 30.580 28.738 -0.076 0.000 1.272 156 Q HN 0.747 nan 8.270 nan 0.000 0.442 157 Q N -0.244 119.556 119.800 0.000 0.000 2.365 157 Q HA 0.861 5.200 4.340 -0.001 0.000 0.269 157 Q C -1.583 174.508 176.000 0.152 0.000 1.061 157 Q CA -1.047 54.780 55.803 0.041 0.000 0.816 157 Q CB 2.116 30.921 28.738 0.112 0.000 1.325 157 Q HN 0.518 nan 8.270 nan 0.000 0.446 158 A N 2.443 125.362 122.820 0.164 0.000 2.393 158 A HA 0.474 4.794 4.320 -0.001 0.000 0.306 158 A C -1.963 175.675 177.584 0.091 0.000 1.050 158 A CA -0.668 51.462 52.037 0.155 0.000 0.724 158 A CB 1.174 20.218 19.000 0.074 0.000 1.248 158 A HN 0.739 nan 8.150 nan 0.000 0.424 159 Y N 2.304 122.529 120.300 -0.125 0.000 2.436 159 Y HA 0.525 5.074 4.550 -0.001 0.000 0.343 159 Y C -0.786 174.966 175.900 -0.247 0.000 1.008 159 Y CA -0.574 57.236 58.100 -0.483 0.000 1.241 159 Y CB 0.841 39.104 38.460 -0.328 0.000 1.153 159 Y HN 0.479 nan 8.280 nan 0.000 0.521 160 L N 10.472 131.240 121.223 -0.760 0.000 2.470 160 L HA 0.458 4.797 4.340 -0.001 0.000 0.256 160 L C -2.494 174.078 176.870 -0.497 0.000 1.357 160 L CA -1.976 52.588 54.840 -0.460 0.000 0.902 160 L CB 0.981 42.920 42.059 -0.200 0.000 1.121 160 L HN 0.477 nan 8.230 nan 0.000 0.507 161 P HA 0.116 nan 4.420 nan 0.000 0.268 161 P C -0.160 177.016 177.300 -0.207 0.000 1.208 161 P CA -0.066 62.800 63.100 -0.389 0.000 0.777 161 P CB 0.289 31.817 31.700 -0.287 0.000 0.875 162 T N -0.973 113.484 114.554 -0.162 0.000 2.900 162 T HA 0.249 4.598 4.350 -0.001 0.000 0.307 162 T C 0.122 174.785 174.700 -0.062 0.000 1.065 162 T CA -0.493 61.544 62.100 -0.105 0.000 1.105 162 T CB 0.036 68.841 68.868 -0.105 0.000 0.979 162 T HN 0.158 nan 8.240 nan 0.000 0.544 163 V N 4.147 124.043 119.914 -0.030 0.000 2.350 163 V HA 0.299 4.418 4.120 -0.001 0.000 0.285 163 V C 0.296 176.366 176.094 -0.039 0.000 1.014 163 V CA -1.109 61.168 62.300 -0.039 0.000 0.831 163 V CB 0.833 32.645 31.823 -0.019 0.000 1.000 163 V HN 1.143 nan 8.190 nan 0.000 0.433 164 D N 3.181 123.550 120.400 -0.052 0.000 2.362 164 D HA -0.119 4.520 4.640 -0.001 0.000 0.238 164 D C 1.029 177.328 176.300 -0.002 0.000 1.212 164 D CA -0.032 53.961 54.000 -0.011 0.000 0.902 164 D CB 0.707 41.505 40.800 -0.004 0.000 1.180 164 D HN 0.449 nan 8.370 nan 0.000 0.445 165 Y N 1.128 121.399 120.300 -0.047 0.000 2.181 165 Y HA -0.132 4.418 4.550 -0.001 0.000 0.288 165 Y C 2.446 178.323 175.900 -0.038 0.000 1.146 165 Y CA 2.537 60.618 58.100 -0.033 0.000 1.164 165 Y CB -0.699 37.749 38.460 -0.019 0.000 0.982 165 Y HN 0.497 nan 8.280 nan 0.000 0.515 166 A N 0.391 123.115 122.820 -0.160 0.000 1.940 166 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 166 A C 2.313 179.750 177.584 -0.245 0.000 1.176 166 A CA 2.105 54.015 52.037 -0.212 0.000 0.631 166 A CB -1.052 17.907 19.000 -0.070 0.000 0.814 166 A HN 0.580 nan 8.150 nan 0.000 0.446 167 I N -1.493 118.930 120.570 -0.245 0.000 2.235 167 I HA -0.210 3.959 4.170 -0.001 0.000 0.241 167 I C 2.621 178.444 176.117 -0.490 0.000 1.085 167 I CA 1.019 62.096 61.300 -0.373 0.000 1.378 167 I CB -0.590 37.154 38.000 -0.427 0.000 1.076 167 I HN 0.475 nan 8.210 nan 0.000 0.415 168 c N 1.245 119.638 118.600 -0.345 0.000 2.422 168 c HA -0.063 4.507 4.570 -0.001 0.000 0.279 168 c C 2.429 176.512 174.090 -0.011 0.000 1.305 168 c CA 1.117 57.353 56.329 -0.153 0.000 1.757 168 c CB -1.139 41.386 42.510 0.024 0.000 1.962 168 c HN 0.574 nan 8.230 nan 0.000 0.499 169 S N 0.017 115.586 115.700 -0.218 0.000 3.983 169 S HA 0.241 4.710 4.470 -0.001 0.000 0.194 169 S C 0.840 175.377 174.600 -0.105 0.000 1.464 169 S CA 0.620 58.700 58.200 -0.199 0.000 1.021 169 S CB -0.128 62.694 63.200 -0.629 0.000 1.424 169 S HN 0.608 nan 8.310 nan 0.000 0.473 170 S N 0.135 115.886 115.700 0.086 0.000 2.409 170 S HA -0.302 4.167 4.470 -0.001 0.000 0.278 170 S C 0.739 175.277 174.600 -0.104 0.000 1.400 170 S CA 2.593 60.795 58.200 0.005 0.000 1.598 170 S CB -1.160 62.070 63.200 0.050 0.000 2.107 170 S HN 0.857 nan 8.310 nan 0.000 0.693 171 Y N -1.799 118.448 120.300 -0.089 0.000 3.098 171 Y HA 0.285 4.835 4.550 -0.001 0.000 0.204 171 Y C 1.858 177.637 175.900 -0.202 0.000 0.896 171 Y CA 0.408 58.423 58.100 -0.141 0.000 1.051 171 Y CB -0.498 37.951 38.460 -0.018 0.000 1.077 171 Y HN 0.213 nan 8.280 nan 0.000 0.463 172 W N 0.238 121.664 121.300 0.210 0.000 3.211 172 W HA 0.331 4.990 4.660 -0.001 0.000 0.292 172 W C 1.290 177.864 176.519 0.092 0.000 1.268 172 W CA 0.708 58.132 57.345 0.132 0.000 1.702 172 W CB -0.052 29.491 29.460 0.139 0.000 1.092 172 W HN 0.623 nan 8.180 nan 0.000 0.643 173 G N 0.875 109.833 108.800 0.263 0.000 2.614 173 G HA2 -0.465 3.495 3.960 -0.001 0.000 0.303 173 G HA3 -0.465 3.495 3.960 -0.001 0.000 0.303 173 G C 1.106 176.104 174.900 0.163 0.000 1.270 173 G CA 0.658 45.854 45.100 0.162 0.000 0.988 173 G HN 0.110 nan 8.290 nan 0.000 0.551 174 S N -0.545 115.238 115.700 0.140 0.000 2.474 174 S HA -0.012 4.457 4.470 -0.001 0.000 0.235 174 S C 2.480 177.167 174.600 0.145 0.000 0.997 174 S CA 2.039 60.313 58.200 0.123 0.000 0.949 174 S CB -0.529 62.725 63.200 0.090 0.000 0.766 174 S HN 0.760 nan 8.310 nan 0.000 0.517 175 T N 0.707 115.382 114.554 0.201 0.000 2.833 175 T HA 0.017 4.366 4.350 -0.001 0.000 0.269 175 T C 0.624 175.408 174.700 0.140 0.000 1.054 175 T CA 0.686 62.891 62.100 0.174 0.000 1.135 175 T CB -0.041 69.025 68.868 0.329 0.000 0.869 175 T HN 0.183 nan 8.240 nan 0.000 0.466 176 V N 2.415 122.432 119.914 0.171 0.000 2.481 176 V HA 0.381 4.500 4.120 -0.001 0.000 0.286 176 V C -0.579 175.646 176.094 0.219 0.000 1.042 176 V CA -0.653 61.727 62.300 0.134 0.000 0.928 176 V CB 1.215 33.092 31.823 0.090 0.000 0.986 176 V HN 0.108 nan 8.190 nan 0.000 0.462 177 K N 3.995 124.491 120.400 0.160 0.000 2.221 177 K HA 0.349 4.669 4.320 -0.001 0.000 0.243 177 K C 0.765 177.343 176.600 -0.036 0.000 0.968 177 K CA -0.698 55.649 56.287 0.099 0.000 0.846 177 K CB 0.758 33.250 32.500 -0.013 0.000 1.141 177 K HN 0.625 nan 8.250 nan 0.000 0.434 178 N N 0.614 119.099 118.700 -0.358 0.000 2.573 178 N HA -0.121 4.619 4.740 -0.001 0.000 0.187 178 N C 0.242 175.586 175.510 -0.277 0.000 1.107 178 N CA 0.572 53.257 53.050 -0.609 0.000 0.918 178 N CB 0.360 38.374 38.487 -0.789 0.000 0.966 178 N HN 0.520 nan 8.380 nan 0.000 0.448 179 S N -0.645 114.943 115.700 -0.187 0.000 2.671 179 S HA 0.208 4.678 4.470 -0.001 0.000 0.220 179 S C 0.605 175.188 174.600 -0.029 0.000 0.951 179 S CA -0.253 57.863 58.200 -0.140 0.000 0.932 179 S CB 0.048 63.131 63.200 -0.195 0.000 0.777 179 S HN 0.153 nan 8.310 nan 0.000 0.508 180 M N 1.075 120.660 119.600 -0.025 0.000 2.716 180 M HA 0.557 5.036 4.480 -0.001 0.000 0.307 180 M C -1.378 174.950 176.300 0.046 0.000 1.223 180 M CA -0.828 54.485 55.300 0.021 0.000 0.871 180 M CB 2.501 35.098 32.600 -0.005 0.000 1.739 180 M HN -0.094 nan 8.290 nan 0.000 0.475 181 V N 0.562 120.529 119.914 0.088 0.000 2.540 181 V HA 0.444 4.563 4.120 -0.001 0.000 0.302 181 V C -0.808 175.383 176.094 0.161 0.000 1.035 181 V CA -0.877 61.481 62.300 0.096 0.000 0.873 181 V CB 1.594 33.441 31.823 0.040 0.000 0.992 181 V HN 0.943 nan 8.190 nan 0.000 0.428 182 c N 3.585 122.255 118.600 0.116 0.000 2.366 182 c HA 0.963 5.532 4.570 -0.001 0.000 0.345 182 c C 0.555 174.727 174.090 0.138 0.000 1.209 182 c CA -0.434 55.990 56.329 0.159 0.000 2.050 182 c CB 0.712 43.306 42.510 0.139 0.000 2.359 182 c HN 1.079 nan 8.230 nan 0.000 0.527 183 A N 2.024 124.978 122.820 0.222 0.000 2.520 183 A HA 0.911 5.231 4.320 -0.001 0.000 0.298 183 A C 0.087 177.743 177.584 0.121 0.000 1.051 183 A CA 0.492 52.583 52.037 0.090 0.000 0.690 183 A CB 0.922 19.890 19.000 -0.053 0.000 1.281 183 A HN 2.423 nan 8.150 nan 0.000 0.402 184 G N 0.904 109.723 108.800 0.033 0.000 2.545 184 G HA2 0.417 4.377 3.960 -0.001 0.000 0.240 184 G HA3 0.417 4.377 3.960 -0.001 0.000 0.240 184 G C 1.403 176.353 174.900 0.082 0.000 1.172 184 G CA 1.403 46.522 45.100 0.033 0.000 0.949 184 G HN 2.864 nan 8.290 nan 0.000 0.574 185 G N -0.464 108.387 108.800 0.086 0.000 2.141 185 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.242 185 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.242 185 G C 0.791 175.708 174.900 0.029 0.000 0.982 185 G CA 1.417 46.563 45.100 0.076 0.000 0.662 185 G HN 2.284 nan 8.290 nan 0.000 0.527 186 D N -0.011 120.403 120.400 0.024 0.000 2.363 186 D HA 0.335 4.974 4.640 -0.001 0.000 0.226 186 D C 1.829 178.128 176.300 -0.002 0.000 1.020 186 D CA 0.843 54.850 54.000 0.012 0.000 0.892 186 D CB -0.696 40.115 40.800 0.019 0.000 0.900 186 D HN 1.649 nan 8.370 nan 0.000 0.531 187 G N 0.603 109.398 108.800 -0.007 0.000 2.160 187 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.244 187 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.244 187 G C 0.054 174.957 174.900 0.005 0.000 1.022 187 G CA -0.101 44.992 45.100 -0.011 0.000 0.741 187 G HN 0.454 nan 8.290 nan 0.000 0.508 188 R N 0.316 120.835 120.500 0.032 0.000 2.503 188 R HA 0.328 4.667 4.340 -0.001 0.000 0.271 188 R C 1.005 177.328 176.300 0.038 0.000 0.960 188 R CA 1.585 57.708 56.100 0.037 0.000 1.104 188 R CB 0.289 30.609 30.300 0.034 0.000 0.879 188 R HN 1.219 nan 8.270 nan 0.000 0.420 189 S N -0.279 115.447 115.700 0.044 0.000 2.627 189 S HA 0.580 5.049 4.470 -0.001 0.000 0.268 189 S C -0.401 174.229 174.600 0.050 0.000 1.130 189 S CA -0.751 57.480 58.200 0.051 0.000 0.819 189 S CB 1.130 64.360 63.200 0.050 0.000 1.100 189 S HN 0.730 nan 8.310 nan 0.000 0.465 190 G N -0.682 108.142 108.800 0.041 0.000 2.504 190 G HA2 0.623 4.582 3.960 -0.001 0.000 0.288 190 G HA3 0.623 4.582 3.960 -0.001 0.000 0.288 190 G C -0.442 174.474 174.900 0.026 0.000 1.182 190 G CA -0.412 44.702 45.100 0.023 0.000 0.894 190 G HN 1.152 nan 8.290 nan 0.000 0.521 191 c N -0.845 117.781 118.600 0.044 0.000 3.318 191 c HA 0.554 5.123 4.570 -0.001 0.000 0.322 191 c C -0.493 173.648 174.090 0.084 0.000 1.398 191 c CA -0.724 55.642 56.329 0.062 0.000 1.339 191 c CB 1.297 43.846 42.510 0.065 0.000 1.668 191 c HN 0.827 nan 8.230 nan 0.000 0.462 192 Q N 0.817 120.674 119.800 0.096 0.000 2.315 192 Q HA 0.413 4.752 4.340 -0.001 0.000 0.289 192 Q C 1.089 177.180 176.000 0.152 0.000 1.044 192 Q CA 2.179 58.054 55.803 0.120 0.000 0.920 192 Q CB 0.268 29.073 28.738 0.110 0.000 1.214 192 Q HN 1.483 nan 8.270 nan 0.000 0.392 193 G N 2.320 111.231 108.800 0.185 0.000 2.241 193 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.244 193 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.244 193 G C 0.547 175.639 174.900 0.320 0.000 0.998 193 G CA 0.245 45.511 45.100 0.278 0.000 0.621 193 G HN 0.636 nan 8.290 nan 0.000 0.519 194 D N 0.976 121.497 120.400 0.201 0.000 2.346 194 D HA 0.234 4.874 4.640 -0.001 0.000 0.206 194 D C 1.420 177.788 176.300 0.113 0.000 1.001 194 D CA 0.707 54.804 54.000 0.162 0.000 0.871 194 D CB 0.089 40.944 40.800 0.090 0.000 0.943 194 D HN 0.364 nan 8.370 nan 0.000 0.518 195 S N -0.501 115.259 115.700 0.100 0.000 2.558 195 S HA 0.303 4.772 4.470 -0.001 0.000 0.293 195 S C 1.562 176.158 174.600 -0.006 0.000 1.292 195 S CA 0.862 59.103 58.200 0.068 0.000 1.063 195 S CB 0.861 64.147 63.200 0.143 0.000 0.831 195 S HN 0.473 nan 8.310 nan 0.000 0.499 196 G N 2.191 110.972 108.800 -0.033 0.000 2.258 196 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.233 196 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.233 196 G C 0.440 175.345 174.900 0.008 0.000 1.006 196 G CA -0.031 45.035 45.100 -0.056 0.000 0.620 196 G HN 1.117 nan 8.290 nan 0.000 0.511 197 G N 0.947 109.773 108.800 0.044 0.000 2.621 197 G HA2 0.627 4.586 3.960 -0.001 0.000 0.271 197 G HA3 0.627 4.586 3.960 -0.001 0.000 0.271 197 G C -1.979 172.927 174.900 0.009 0.000 1.236 197 G CA -0.289 44.838 45.100 0.045 0.000 0.958 197 G HN 0.364 nan 8.290 nan 0.000 0.512 198 P HA 0.247 nan 4.420 nan 0.000 0.277 198 P C -0.995 176.130 177.300 -0.291 0.000 1.240 198 P CA -0.445 62.470 63.100 -0.309 0.000 0.798 198 P CB 1.779 33.022 31.700 -0.762 0.000 0.979 199 L N 3.987 125.031 121.223 -0.298 0.000 2.318 199 L HA 0.347 4.686 4.340 -0.001 0.000 0.277 199 L C -0.273 176.474 176.870 -0.206 0.000 1.008 199 L CA -0.433 54.194 54.840 -0.355 0.000 0.846 199 L CB 0.014 41.595 42.059 -0.796 0.000 1.220 199 L HN 0.345 nan 8.230 nan 0.000 0.423 200 H N 4.308 123.342 119.070 -0.059 0.000 2.604 200 H HA 0.357 4.913 4.556 -0.001 0.000 0.306 200 H C -0.779 174.735 175.328 0.308 0.000 1.075 200 H CA -0.541 55.592 56.048 0.142 0.000 1.357 200 H CB 1.020 30.830 29.762 0.080 0.000 1.426 200 H HN 0.572 nan 8.280 nan 0.000 0.470 201 c N 4.524 123.401 118.600 0.461 0.000 2.369 201 c HA 0.153 4.722 4.570 -0.001 0.000 0.322 201 c C 0.441 174.605 174.090 0.123 0.000 1.258 201 c CA -0.962 55.499 56.329 0.221 0.000 1.487 201 c CB 0.751 43.164 42.510 -0.161 0.000 2.165 201 c HN 0.635 nan 8.230 nan 0.000 0.483 202 L N 4.745 125.912 121.223 -0.092 0.000 2.385 202 L HA 0.510 4.849 4.340 -0.001 0.000 0.281 202 L C -0.434 176.317 176.870 -0.197 0.000 1.106 202 L CA 0.791 55.388 54.840 -0.405 0.000 0.856 202 L CB 0.180 41.946 42.059 -0.488 0.000 1.186 202 L HN 0.570 nan 8.230 nan 0.000 0.453 203 V N 5.557 125.395 119.914 -0.127 0.000 2.525 203 V HA 0.362 4.481 4.120 -0.001 0.000 0.299 203 V C 0.220 176.291 176.094 -0.038 0.000 1.034 203 V CA -0.853 61.409 62.300 -0.063 0.000 0.863 203 V CB 1.389 33.215 31.823 0.005 0.000 0.999 203 V HN 0.877 nan 8.190 nan 0.000 0.423 204 N N 3.532 122.208 118.700 -0.040 0.000 2.754 204 N HA -0.200 4.539 4.740 -0.001 0.000 0.248 204 N C 1.064 176.554 175.510 -0.034 0.000 1.093 204 N CA 0.700 53.735 53.050 -0.025 0.000 0.699 204 N CB -0.794 37.691 38.487 -0.003 0.000 1.016 204 N HN 1.493 nan 8.380 nan 0.000 0.552 205 G N -0.627 108.135 108.800 -0.064 0.000 2.166 205 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.260 205 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.260 205 G C -0.121 174.729 174.900 -0.082 0.000 0.986 205 G CA 0.885 45.939 45.100 -0.077 0.000 0.683 205 G HN 0.589 nan 8.290 nan 0.000 0.527 206 Q N -0.935 118.819 119.800 -0.076 0.000 2.309 206 Q HA 0.624 4.963 4.340 -0.001 0.000 0.264 206 Q C -0.758 175.214 176.000 -0.048 0.000 1.008 206 Q CA -1.043 54.751 55.803 -0.016 0.000 0.853 206 Q CB 1.026 29.788 28.738 0.040 0.000 1.314 206 Q HN 0.282 nan 8.270 nan 0.000 0.448 207 Y N 0.844 121.220 120.300 0.125 0.000 2.336 207 Y HA 0.489 5.038 4.550 -0.001 0.000 0.335 207 Y C 0.208 176.248 175.900 0.232 0.000 1.046 207 Y CA -0.118 58.109 58.100 0.211 0.000 1.198 207 Y CB 1.399 40.031 38.460 0.287 0.000 1.182 207 Y HN 0.593 nan 8.280 nan 0.000 0.502 208 A N 2.325 125.401 122.820 0.426 0.000 2.423 208 A HA 0.738 5.057 4.320 -0.001 0.000 0.304 208 A C -1.289 176.526 177.584 0.384 0.000 1.104 208 A CA -0.841 51.405 52.037 0.348 0.000 0.757 208 A CB 1.016 20.177 19.000 0.268 0.000 1.313 208 A HN 0.467 nan 8.150 nan 0.000 0.423 209 V N 3.229 123.259 119.914 0.192 0.000 2.338 209 V HA 0.149 4.268 4.120 -0.001 0.000 0.255 209 V C 0.829 176.887 176.094 -0.061 0.000 1.082 209 V CA 0.057 62.398 62.300 0.069 0.000 0.951 209 V CB -0.665 31.164 31.823 0.011 0.000 1.102 209 V HN 0.991 nan 8.190 nan 0.000 0.489 210 H N 3.078 122.132 119.070 -0.027 0.000 2.547 210 H HA 0.245 4.800 4.556 -0.001 0.000 0.272 210 H C 1.145 176.438 175.328 -0.058 0.000 0.971 210 H CA 0.806 56.831 56.048 -0.038 0.000 1.245 210 H CB 1.349 31.076 29.762 -0.059 0.000 1.440 210 H HN 0.681 nan 8.280 nan 0.000 0.540 211 G N 0.418 109.195 108.800 -0.038 0.000 2.563 211 G HA2 0.455 4.415 3.960 -0.001 0.000 0.302 211 G HA3 0.455 4.415 3.960 -0.001 0.000 0.302 211 G C -1.301 173.665 174.900 0.110 0.000 1.301 211 G CA -0.355 44.754 45.100 0.014 0.000 0.965 211 G HN -0.017 nan 8.290 nan 0.000 0.480 212 V N 1.280 121.309 119.914 0.190 0.000 2.350 212 V HA 0.323 4.442 4.120 -0.001 0.000 0.285 212 V C 0.403 176.598 176.094 0.168 0.000 1.014 212 V CA -0.693 61.684 62.300 0.129 0.000 0.831 212 V CB 1.241 33.074 31.823 0.017 0.000 1.000 212 V HN 0.814 nan 8.190 nan 0.000 0.433 213 T N 3.504 118.144 114.554 0.142 0.000 2.871 213 T HA 0.065 4.415 4.350 -0.001 0.000 0.296 213 T C 1.021 175.630 174.700 -0.152 0.000 0.998 213 T CA 0.868 62.842 62.100 -0.210 0.000 1.162 213 T CB 1.007 69.797 68.868 -0.130 0.000 0.947 213 T HN 0.826 nan 8.240 nan 0.000 0.536 214 S N 2.442 117.977 115.700 -0.275 0.000 3.066 214 S HA 0.473 4.942 4.470 -0.001 0.000 0.235 214 S C -0.060 174.574 174.600 0.057 0.000 0.995 214 S CA -0.380 57.813 58.200 -0.011 0.000 0.835 214 S CB 0.184 63.389 63.200 0.009 0.000 0.814 214 S HN 0.670 nan 8.310 nan 0.000 0.594 215 F N 0.295 120.093 119.950 -0.253 0.000 2.715 215 F HA 0.781 5.307 4.527 -0.001 0.000 0.318 215 F C 0.035 175.732 175.800 -0.172 0.000 1.141 215 F CA -0.555 57.320 58.000 -0.209 0.000 0.950 215 F CB 1.282 40.152 39.000 -0.217 0.000 1.374 215 F HN 0.099 nan 8.300 nan 0.000 0.477 216 V N -1.101 118.954 119.914 0.236 0.000 5.598 216 V HA 0.585 4.704 4.120 -0.001 0.000 0.109 216 V C 0.904 177.307 176.094 0.515 0.000 0.868 216 V CA -0.320 62.145 62.300 0.275 0.000 1.370 216 V CB 0.457 32.368 31.823 0.146 0.000 2.450 216 V HN 0.863 nan 8.190 nan 0.000 0.366 217 R N -0.773 119.831 120.500 0.174 0.000 2.250 217 R HA 0.478 4.817 4.340 -0.001 0.000 0.194 217 R C 2.199 178.532 176.300 0.055 0.000 0.927 217 R CA 0.432 56.588 56.100 0.094 0.000 1.052 217 R CB 0.148 30.488 30.300 0.066 0.000 1.055 217 R HN 0.548 nan 8.270 nan 0.000 0.537 218 L N 0.100 121.344 121.223 0.034 0.000 2.127 218 L HA -0.062 4.278 4.340 -0.001 0.000 0.211 218 L C 1.052 177.932 176.870 0.017 0.000 1.089 218 L CA 1.226 56.070 54.840 0.006 0.000 0.757 218 L CB -0.324 41.717 42.059 -0.031 0.000 0.899 218 L HN 0.325 nan 8.230 nan 0.000 0.434 219 G N -3.093 105.730 108.800 0.038 0.000 2.350 219 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.304 219 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.304 219 G C -0.679 174.254 174.900 0.056 0.000 1.421 219 G CA -0.525 44.598 45.100 0.039 0.000 0.934 219 G HN -0.161 nan 8.290 nan 0.000 0.632 220 c N 0.332 118.964 118.600 0.053 0.000 2.460 220 c HA 0.518 5.088 4.570 -0.001 0.000 0.322 220 c C 0.606 174.727 174.090 0.053 0.000 1.333 220 c CA 0.441 56.807 56.329 0.061 0.000 1.631 220 c CB -2.475 40.068 42.510 0.056 0.000 1.672 220 c HN 1.068 nan 8.230 nan 0.000 0.596 221 V N -0.628 119.281 119.914 -0.008 0.000 2.539 221 V HA -0.008 4.111 4.120 -0.001 0.000 0.246 221 V C -0.033 176.011 176.094 -0.083 0.000 1.882 221 V CA -0.635 61.634 62.300 -0.051 0.000 0.734 221 V CB -0.514 31.264 31.823 -0.076 0.000 1.291 221 V HN 0.285 nan 8.190 nan 0.000 0.525 222 T N 5.769 120.267 114.554 -0.093 0.000 2.934 222 T HA 0.297 4.646 4.350 -0.001 0.000 0.306 222 T C 1.044 175.612 174.700 -0.220 0.000 1.042 222 T CA 0.924 62.952 62.100 -0.122 0.000 1.145 222 T CB 0.080 68.881 68.868 -0.111 0.000 0.982 222 T HN 0.873 nan 8.240 nan 0.000 0.544 223 R N 0.234 120.571 120.500 -0.272 0.000 3.951 223 R HA -0.131 4.208 4.340 -0.001 0.000 0.352 223 R C -0.420 175.597 176.300 -0.473 0.000 1.178 223 R CA 0.751 56.509 56.100 -0.571 0.000 0.949 223 R CB -0.890 28.864 30.300 -0.909 0.000 1.452 223 R HN 0.434 nan 8.270 nan 0.000 0.540 224 K N 0.245 120.482 120.400 -0.272 0.000 2.877 224 K HA 0.275 4.594 4.320 -0.001 0.000 0.176 224 K C -2.520 174.179 176.600 0.164 0.000 1.075 224 K CA -1.771 54.334 56.287 -0.303 0.000 0.939 224 K CB 1.432 33.669 32.500 -0.439 0.000 1.237 224 K HN -0.019 nan 8.250 nan 0.000 0.607 225 P HA -0.061 nan 4.420 nan 0.000 0.270 225 P C -0.070 177.428 177.300 0.329 0.000 1.216 225 P CA 0.233 63.520 63.100 0.312 0.000 0.788 225 P CB 0.332 32.218 31.700 0.310 0.000 0.883 226 T N 0.721 115.369 114.554 0.158 0.000 2.916 226 T HA 0.239 4.589 4.350 -0.001 0.000 0.303 226 T C 0.136 174.681 174.700 -0.258 0.000 1.025 226 T CA -0.183 61.875 62.100 -0.070 0.000 1.142 226 T CB 0.019 68.827 68.868 -0.099 0.000 0.947 226 T HN 0.062 nan 8.240 nan 0.000 0.544 227 V N 4.077 123.560 119.914 -0.718 0.000 2.435 227 V HA 0.566 4.686 4.120 -0.001 0.000 0.290 227 V C -0.544 175.033 176.094 -0.862 0.000 1.030 227 V CA -0.838 60.974 62.300 -0.814 0.000 0.881 227 V CB 0.815 31.690 31.823 -1.580 0.000 0.983 227 V HN 0.735 nan 8.190 nan 0.000 0.445 228 F N 0.564 120.349 119.950 -0.275 0.000 2.546 228 F HA 0.456 4.983 4.527 -0.001 0.000 0.320 228 F C 0.885 176.622 175.800 -0.105 0.000 1.076 228 F CA -0.761 57.148 58.000 -0.151 0.000 0.928 228 F CB 1.812 40.756 39.000 -0.093 0.000 1.189 228 F HN 0.336 nan 8.300 nan 0.000 0.465 229 T N 2.400 117.011 114.554 0.095 0.000 2.829 229 T HA 0.026 4.375 4.350 -0.001 0.000 0.293 229 T C 0.344 175.129 174.700 0.140 0.000 0.970 229 T CA -0.106 62.040 62.100 0.077 0.000 1.168 229 T CB -0.114 68.732 68.868 -0.037 0.000 0.911 229 T HN 0.433 nan 8.240 nan 0.000 0.535 230 R N 4.045 124.639 120.500 0.156 0.000 2.357 230 R HA 0.149 4.489 4.340 -0.001 0.000 0.330 230 R C 1.110 177.528 176.300 0.197 0.000 1.102 230 R CA -0.273 55.906 56.100 0.132 0.000 0.974 230 R CB -0.151 30.189 30.300 0.067 0.000 1.002 230 R HN 0.523 nan 8.270 nan 0.000 0.463 231 V N 2.972 122.966 119.914 0.133 0.000 2.392 231 V HA -0.301 3.818 4.120 -0.001 0.000 0.249 231 V C 2.197 178.366 176.094 0.126 0.000 1.059 231 V CA 2.312 64.699 62.300 0.144 0.000 1.051 231 V CB -0.485 31.353 31.823 0.025 0.000 0.658 231 V HN 0.939 nan 8.190 nan 0.000 0.455 232 S N 0.758 116.467 115.700 0.016 0.000 2.528 232 S HA -0.050 4.419 4.470 -0.001 0.000 0.244 232 S C 1.711 176.293 174.600 -0.030 0.000 0.982 232 S CA 1.139 59.330 58.200 -0.016 0.000 0.953 232 S CB -0.337 62.842 63.200 -0.035 0.000 0.754 232 S HN 0.609 nan 8.310 nan 0.000 0.529 233 A N -0.458 122.327 122.820 -0.059 0.000 2.238 233 A HA 0.422 4.742 4.320 -0.001 0.000 0.210 233 A C 1.083 178.406 177.584 -0.435 0.000 1.179 233 A CA 0.004 51.868 52.037 -0.289 0.000 0.827 233 A CB -0.279 18.449 19.000 -0.454 0.000 0.856 233 A HN 0.653 nan 8.150 nan 0.000 0.488 234 Y N -1.157 119.180 120.300 0.062 0.000 2.527 234 Y HA 0.213 4.762 4.550 -0.001 0.000 0.247 234 Y C 1.605 177.622 175.900 0.196 0.000 1.138 234 Y CA -0.811 57.388 58.100 0.164 0.000 1.228 234 Y CB 0.392 38.969 38.460 0.195 0.000 1.252 234 Y HN 0.109 nan 8.280 nan 0.000 0.531 235 I N -0.259 120.428 120.570 0.196 0.000 2.145 235 I HA -0.366 3.803 4.170 -0.001 0.000 0.244 235 I C 2.087 178.262 176.117 0.096 0.000 1.075 235 I CA 1.626 62.993 61.300 0.112 0.000 1.332 235 I CB -1.325 36.700 38.000 0.042 0.000 1.033 235 I HN 0.126 nan 8.210 nan 0.000 0.410 236 S N -0.900 114.863 115.700 0.106 0.000 2.428 236 S HA -0.169 4.301 4.470 -0.001 0.000 0.230 236 S C 1.627 176.287 174.600 0.101 0.000 1.014 236 S CA 0.648 58.890 58.200 0.069 0.000 0.957 236 S CB -0.307 62.931 63.200 0.064 0.000 0.784 236 S HN 0.595 nan 8.310 nan 0.000 0.499 237 W N 2.389 123.713 121.300 0.041 0.000 2.381 237 W HA 0.018 4.677 4.660 -0.001 0.000 0.301 237 W C 1.569 178.081 176.519 -0.011 0.000 1.205 237 W CA 0.861 58.233 57.345 0.045 0.000 1.285 237 W CB -0.395 29.182 29.460 0.195 0.000 1.133 237 W HN 0.168 nan 8.180 nan 0.000 0.521 238 I N 0.870 121.466 120.570 0.045 0.000 2.163 238 I HA -0.387 3.782 4.170 -0.001 0.000 0.243 238 I C 1.951 177.836 176.117 -0.387 0.000 1.085 238 I CA 2.094 63.235 61.300 -0.265 0.000 1.347 238 I CB -0.881 37.098 38.000 -0.035 0.000 1.044 238 I HN 0.104 nan 8.210 nan 0.000 0.408 239 N N 0.624 119.186 118.700 -0.229 0.000 2.223 239 N HA -0.162 4.578 4.740 -0.001 0.000 0.185 239 N C 1.499 176.841 175.510 -0.279 0.000 1.016 239 N CA 1.166 54.077 53.050 -0.231 0.000 0.863 239 N CB -0.202 38.208 38.487 -0.128 0.000 0.983 239 N HN 0.412 nan 8.380 nan 0.000 0.429 240 N N -0.125 118.403 118.700 -0.286 0.000 2.331 240 N HA -0.048 4.691 4.740 -0.001 0.000 0.180 240 N C 1.469 176.755 175.510 -0.374 0.000 1.019 240 N CA 0.352 53.241 53.050 -0.268 0.000 0.881 240 N CB 0.312 38.671 38.487 -0.213 0.000 0.972 240 N HN -0.004 nan 8.380 nan 0.000 0.435 241 V N 1.122 120.679 119.914 -0.595 0.000 2.379 241 V HA -0.127 3.992 4.120 -0.001 0.000 0.245 241 V C 1.998 177.706 176.094 -0.643 0.000 1.044 241 V CA 1.229 63.144 62.300 -0.642 0.000 1.036 241 V CB -0.313 30.955 31.823 -0.924 0.000 0.664 241 V HN 0.292 nan 8.190 nan 0.000 0.453 242 I N 0.685 120.787 120.570 -0.780 0.000 2.315 242 I HA -0.183 3.987 4.170 -0.001 0.000 0.248 242 I C 2.637 178.515 176.117 -0.398 0.000 1.117 242 I CA 1.301 62.082 61.300 -0.865 0.000 1.404 242 I CB -0.501 36.994 38.000 -0.842 0.000 1.071 242 I HN 0.286 nan 8.210 nan 0.000 0.419 243 A N 0.456 123.099 122.820 -0.296 0.000 1.972 243 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 243 A C 2.171 179.689 177.584 -0.110 0.000 1.169 243 A CA 1.981 53.920 52.037 -0.164 0.000 0.635 243 A CB -0.460 18.456 19.000 -0.141 0.000 0.810 243 A HN 0.511 nan 8.150 nan 0.000 0.446 244 S N -1.496 114.128 115.700 -0.127 0.000 2.602 244 S HA 0.317 4.786 4.470 -0.001 0.000 0.240 244 S C 0.168 174.758 174.600 -0.016 0.000 0.992 244 S CA -0.730 57.431 58.200 -0.065 0.000 0.971 244 S CB -0.105 63.048 63.200 -0.079 0.000 0.855 244 S HN 0.447 nan 8.310 nan 0.000 0.481 245 N N 0.000 118.716 118.700 0.026 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.149 53.050 0.164 0.000 0.885 245 N CB 0.000 38.672 38.487 0.308 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667