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 2bd9_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 0.000 176.120 176.094 0.044 0.000 1.182 16 V CA 0.000 62.324 62.300 0.040 0.000 1.235 16 V CB 0.000 31.834 31.823 0.018 0.000 1.184 17 V N 3.054 122.997 119.914 0.048 0.000 2.546 17 V HA 0.697 4.817 4.120 -0.001 0.000 0.284 17 V C 1.371 177.494 176.094 0.049 0.000 1.050 17 V CA 0.843 63.171 62.300 0.046 0.000 0.981 17 V CB 1.125 32.974 31.823 0.044 0.000 0.990 17 V HN 1.655 nan 8.190 nan 0.000 0.474 18 G N 3.350 112.179 108.800 0.048 0.000 2.198 18 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.260 18 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.260 18 G C 0.466 175.406 174.900 0.067 0.000 1.025 18 G CA 0.140 45.272 45.100 0.054 0.000 0.769 18 G HN 1.335 nan 8.290 nan 0.000 0.507 19 G N -1.153 107.684 108.800 0.063 0.000 2.537 19 G HA2 0.878 4.838 3.960 -0.001 0.000 0.297 19 G HA3 0.878 4.838 3.960 -0.001 0.000 0.297 19 G C 0.196 175.140 174.900 0.074 0.000 1.310 19 G CA 0.498 45.643 45.100 0.075 0.000 1.027 19 G HN 1.316 nan 8.290 nan 0.000 0.505 20 T N -2.484 112.120 114.554 0.084 0.000 2.906 20 T HA 0.530 4.879 4.350 -0.001 0.000 0.295 20 T C -0.454 174.285 174.700 0.065 0.000 1.061 20 T CA -0.745 61.401 62.100 0.076 0.000 1.000 20 T CB 2.293 71.216 68.868 0.091 0.000 1.103 20 T HN 0.590 nan 8.240 nan 0.000 0.486 21 E N 0.910 121.146 120.200 0.060 0.000 2.376 21 E HA 0.427 4.777 4.350 -0.001 0.000 0.266 21 E C 0.241 176.903 176.600 0.103 0.000 1.009 21 E CA -0.651 55.791 56.400 0.069 0.000 0.902 21 E CB 0.468 30.215 29.700 0.079 0.000 0.972 21 E HN 0.855 nan 8.360 nan 0.000 0.439 22 A N 3.616 126.520 122.820 0.140 0.000 2.386 22 A HA 0.062 4.381 4.320 -0.001 0.000 0.248 22 A C 0.063 177.723 177.584 0.126 0.000 1.082 22 A CA -0.341 51.796 52.037 0.167 0.000 0.789 22 A CB 1.086 20.250 19.000 0.273 0.000 1.025 22 A HN 0.649 nan 8.150 nan 0.000 0.490 23 Q N 0.763 120.552 119.800 -0.018 0.000 2.337 23 Q HA 0.071 4.410 4.340 -0.001 0.000 0.270 23 Q C 1.546 177.431 176.000 -0.192 0.000 1.002 23 Q CA 0.795 56.533 55.803 -0.109 0.000 0.888 23 Q CB 0.488 29.130 28.738 -0.161 0.000 1.222 23 Q HN 0.861 nan 8.270 nan 0.000 0.400 24 R N 2.305 122.601 120.500 -0.341 0.000 2.159 24 R HA -0.255 4.085 4.340 -0.001 0.000 0.252 24 R C 1.336 177.566 176.300 -0.115 0.000 1.144 24 R CA 2.591 58.426 56.100 -0.442 0.000 0.961 24 R CB -0.196 29.933 30.300 -0.284 0.000 0.877 24 R HN 0.882 nan 8.270 nan 0.000 0.444 25 N N -0.687 117.941 118.700 -0.119 0.000 2.268 25 N HA 0.010 4.749 4.740 -0.001 0.000 0.204 25 N C 0.688 176.035 175.510 -0.271 0.000 1.124 25 N CA 0.259 53.217 53.050 -0.152 0.000 0.838 25 N CB 0.552 38.890 38.487 -0.248 0.000 0.994 25 N HN 0.021 nan 8.380 nan 0.000 0.489 26 S N -0.365 115.121 115.700 -0.356 0.000 2.357 26 S HA 0.047 4.516 4.470 -0.001 0.000 0.221 26 S C -0.355 173.661 174.600 -0.973 0.000 1.031 26 S CA 0.680 58.416 58.200 -0.774 0.000 0.982 26 S CB -0.109 62.522 63.200 -0.949 0.000 0.853 26 S HN 0.609 nan 8.310 nan 0.000 0.458 27 W N 1.647 122.836 121.300 -0.186 0.000 2.148 27 W HA 0.389 5.049 4.660 -0.001 0.000 0.288 27 W C -2.323 174.169 176.519 -0.044 0.000 0.920 27 W CA -1.480 55.745 57.345 -0.200 0.000 1.904 27 W CB 0.672 29.983 29.460 -0.247 0.000 2.083 27 W HN 0.121 nan 8.180 nan 0.000 0.398 28 P HA -0.108 nan 4.420 nan 0.000 0.237 28 P C 1.422 178.814 177.300 0.152 0.000 1.178 28 P CA 1.207 64.374 63.100 0.112 0.000 0.766 28 P CB 0.289 32.001 31.700 0.020 0.000 0.876 29 S N -1.929 113.886 115.700 0.193 0.000 2.524 29 S HA 0.006 4.475 4.470 -0.001 0.000 0.216 29 S C 1.096 175.832 174.600 0.226 0.000 0.987 29 S CA -0.265 58.054 58.200 0.198 0.000 0.909 29 S CB -0.725 62.600 63.200 0.208 0.000 0.781 29 S HN 0.037 nan 8.310 nan 0.000 0.521 30 Q N 1.995 121.958 119.800 0.272 0.000 2.274 30 Q HA 0.439 4.778 4.340 -0.001 0.000 0.280 30 Q C -0.355 175.831 176.000 0.309 0.000 1.047 30 Q CA -0.113 55.854 55.803 0.273 0.000 0.907 30 Q CB 0.240 29.121 28.738 0.238 0.000 1.171 30 Q HN 0.645 nan 8.270 nan 0.000 0.381 31 I N -0.055 120.698 120.570 0.306 0.000 2.957 31 I HA 0.661 4.831 4.170 -0.001 0.000 0.310 31 I C -0.661 175.691 176.117 0.391 0.000 1.063 31 I CA -0.754 60.720 61.300 0.290 0.000 1.033 31 I CB 2.415 40.504 38.000 0.149 0.000 1.230 31 I HN 0.446 nan 8.210 nan 0.000 0.447 32 S N 3.689 119.503 115.700 0.191 0.000 2.429 32 S HA 0.644 5.114 4.470 -0.001 0.000 0.302 32 S C -0.795 173.808 174.600 0.006 0.000 1.115 32 S CA -0.558 57.693 58.200 0.085 0.000 1.095 32 S CB 0.459 63.503 63.200 -0.260 0.000 0.987 32 S HN 0.688 nan 8.310 nan 0.000 0.474 33 L N 5.751 126.951 121.223 -0.037 0.000 2.275 33 L HA 0.560 4.900 4.340 -0.001 0.000 0.288 33 L C -0.490 176.322 176.870 -0.096 0.000 1.046 33 L CA 0.484 55.290 54.840 -0.056 0.000 0.805 33 L CB 1.104 43.141 42.059 -0.037 0.000 1.193 33 L HN 0.751 nan 8.230 nan 0.000 0.426 34 Q N 4.036 123.845 119.800 0.016 0.000 2.397 34 Q HA 0.417 4.757 4.340 -0.001 0.000 0.275 34 Q C -1.410 174.789 176.000 0.331 0.000 1.090 34 Q CA -0.683 55.180 55.803 0.101 0.000 0.809 34 Q CB 2.500 31.284 28.738 0.077 0.000 1.362 34 Q HN 0.703 nan 8.270 nan 0.000 0.431 35 Y N -1.514 118.946 120.300 0.267 0.000 3.267 35 Y HA 0.387 4.936 4.550 -0.002 0.000 0.326 35 Y C 1.418 177.372 175.900 0.091 0.000 1.464 35 Y CA -0.297 57.944 58.100 0.235 0.000 0.870 35 Y CB -0.458 38.052 38.460 0.083 0.000 1.253 35 Y HN 0.575 nan 8.280 nan 0.000 0.792 36 S N 0.087 115.696 115.700 -0.152 0.000 2.693 36 S HA -0.002 4.467 4.470 -0.001 0.000 0.261 36 S C 0.206 174.688 174.600 -0.197 0.000 0.981 36 S CA 0.402 58.507 58.200 -0.158 0.000 0.984 36 S CB -2.011 61.134 63.200 -0.092 0.000 0.763 36 S HN 0.809 nan 8.310 nan 0.000 0.546 37 S N -1.394 114.143 115.700 -0.272 0.000 2.806 37 S HA 0.800 5.270 4.470 -0.001 0.000 0.306 37 S C -1.406 172.921 174.600 -0.454 0.000 1.167 37 S CA -1.318 56.735 58.200 -0.245 0.000 0.847 37 S CB 0.242 63.383 63.200 -0.098 0.000 1.216 37 S HN 0.459 nan 8.310 nan 0.000 0.532 38 W N 0.082 121.293 121.300 -0.149 0.000 2.702 38 W HA 0.757 5.418 4.660 0.001 0.000 0.331 38 W C -0.305 176.062 176.519 -0.253 0.000 1.049 38 W CA -0.573 56.654 57.345 -0.197 0.000 1.230 38 W CB 2.124 31.499 29.460 -0.141 0.000 1.408 38 W HN 0.962 nan 8.180 nan 0.000 0.492 39 A N 1.952 124.641 122.820 -0.218 0.000 2.318 39 A HA 0.439 4.758 4.320 -0.001 0.000 0.317 39 A C -1.272 176.202 177.584 -0.183 0.000 1.159 39 A CA -0.800 51.054 52.037 -0.305 0.000 0.799 39 A CB 0.353 18.976 19.000 -0.629 0.000 1.194 39 A HN 0.772 nan 8.150 nan 0.000 0.479 40 H N 1.444 120.454 119.070 -0.100 0.000 2.886 40 H HA 0.312 4.867 4.556 -0.001 0.000 0.329 40 H C 0.952 176.336 175.328 0.093 0.000 1.044 40 H CA 1.647 57.676 56.048 -0.032 0.000 1.456 40 H CB 1.071 30.775 29.762 -0.097 0.000 1.464 40 H HN 0.573 nan 8.280 nan 0.000 0.573 41 T N 3.001 117.361 114.554 -0.322 0.000 2.964 41 T HA 0.238 4.588 4.350 -0.001 0.000 0.250 41 T C -0.368 174.229 174.700 -0.171 0.000 0.982 41 T CA 0.448 62.531 62.100 -0.028 0.000 0.959 41 T CB 0.178 69.193 68.868 0.245 0.000 1.141 41 T HN 0.609 nan 8.240 nan 0.000 0.494 42 c N 0.120 118.438 118.600 -0.470 0.000 3.285 42 c HA 0.778 5.347 4.570 -0.001 0.000 0.325 42 c C 0.803 174.869 174.090 -0.039 0.000 1.304 42 c CA -0.994 55.253 56.329 -0.137 0.000 1.319 42 c CB 1.252 43.713 42.510 -0.081 0.000 1.640 42 c HN 0.566 nan 8.230 nan 0.000 0.477 43 G N -0.002 108.902 108.800 0.174 0.000 2.532 43 G HA2 0.796 4.756 3.960 -0.001 0.000 0.291 43 G HA3 0.796 4.756 3.960 -0.001 0.000 0.291 43 G C -0.196 174.784 174.900 0.134 0.000 1.349 43 G CA 0.223 45.480 45.100 0.261 0.000 1.038 43 G HN 1.478 nan 8.290 nan 0.000 0.518 44 G N -2.550 106.341 108.800 0.152 0.000 2.451 44 G HA2 0.517 4.477 3.960 -0.001 0.000 0.292 44 G HA3 0.517 4.477 3.960 -0.001 0.000 0.292 44 G C -1.389 173.586 174.900 0.125 0.000 1.427 44 G CA -0.394 44.769 45.100 0.105 0.000 0.792 44 G HN 0.704 nan 8.290 nan 0.000 0.498 45 T N 0.752 115.372 114.554 0.109 0.000 2.841 45 T HA 0.455 4.805 4.350 -0.001 0.000 0.285 45 T C -0.484 174.292 174.700 0.127 0.000 0.991 45 T CA -0.374 61.800 62.100 0.124 0.000 0.966 45 T CB 1.641 70.569 68.868 0.100 0.000 0.962 45 T HN 0.593 nan 8.240 nan 0.000 0.438 46 L N 5.605 126.908 121.223 0.134 0.000 2.433 46 L HA 0.370 4.709 4.340 -0.001 0.000 0.275 46 L C 0.920 177.867 176.870 0.127 0.000 1.128 46 L CA 0.335 55.249 54.840 0.125 0.000 0.875 46 L CB -0.134 41.990 42.059 0.110 0.000 1.171 46 L HN 0.785 nan 8.230 nan 0.000 0.463 47 I N 0.889 121.543 120.570 0.140 0.000 4.139 47 I HA 0.386 4.556 4.170 -0.001 0.000 0.320 47 I C 0.515 176.705 176.117 0.122 0.000 1.290 47 I CA -0.170 61.201 61.300 0.118 0.000 1.253 47 I CB 0.019 38.075 38.000 0.094 0.000 1.122 47 I HN 0.394 nan 8.210 nan 0.000 0.421 48 R N 1.053 121.662 120.500 0.181 0.000 2.855 48 R HA 0.398 4.737 4.340 -0.001 0.000 0.266 48 R C 0.166 176.556 176.300 0.150 0.000 1.034 48 R CA -0.630 55.581 56.100 0.184 0.000 0.944 48 R CB 0.927 31.414 30.300 0.312 0.000 1.219 48 R HN 0.074 nan 8.270 nan 0.000 0.474 49 Q N 0.837 120.701 119.800 0.106 0.000 2.291 49 Q HA -0.130 4.210 4.340 -0.001 0.000 0.206 49 Q C 0.628 176.640 176.000 0.019 0.000 0.976 49 Q CA 1.556 57.392 55.803 0.056 0.000 0.875 49 Q CB 0.140 28.901 28.738 0.039 0.000 0.927 49 Q HN 0.431 nan 8.270 nan 0.000 0.450 50 N N -1.837 116.871 118.700 0.014 0.000 2.238 50 N HA 0.024 4.763 4.740 -0.001 0.000 0.235 50 N C -1.322 173.976 175.510 -0.354 0.000 1.209 50 N CA -0.156 52.798 53.050 -0.159 0.000 0.879 50 N CB 0.033 38.390 38.487 -0.216 0.000 1.136 50 N HN 0.042 nan 8.380 nan 0.000 0.517 51 W N 0.262 121.559 121.300 -0.005 0.000 2.839 51 W HA 0.636 5.296 4.660 -0.001 0.000 0.334 51 W C -0.866 175.658 176.519 0.008 0.000 1.064 51 W CA -0.789 56.552 57.345 -0.007 0.000 1.236 51 W CB 1.988 31.436 29.460 -0.019 0.000 1.405 51 W HN -0.328 nan 8.180 nan 0.000 0.478 52 V N 4.613 124.690 119.914 0.271 0.000 2.604 52 V HA 0.449 4.568 4.120 -0.001 0.000 0.305 52 V C -0.209 176.001 176.094 0.193 0.000 1.043 52 V CA -1.164 61.244 62.300 0.181 0.000 0.888 52 V CB 1.841 33.726 31.823 0.104 0.000 0.995 52 V HN 0.613 nan 8.190 nan 0.000 0.429 53 M N 4.307 123.995 119.600 0.147 0.000 2.238 53 M HA 0.621 5.101 4.480 -0.001 0.000 0.350 53 M C -0.368 175.976 176.300 0.073 0.000 1.138 53 M CA 0.436 55.808 55.300 0.120 0.000 1.040 53 M CB 1.449 34.113 32.600 0.105 0.000 1.639 53 M HN 0.826 nan 8.290 nan 0.000 0.451 54 T N 2.688 117.264 114.554 0.038 0.000 2.647 54 T HA 0.815 5.164 4.350 -0.001 0.000 0.295 54 T C -1.515 173.118 174.700 -0.111 0.000 1.126 54 T CA -0.424 61.661 62.100 -0.025 0.000 1.040 54 T CB 1.419 70.271 68.868 -0.028 0.000 1.472 54 T HN 0.820 nan 8.240 nan 0.000 0.500 55 A N 0.430 123.122 122.820 -0.213 0.000 2.304 55 A HA 0.739 5.058 4.320 -0.001 0.000 0.301 55 A C 1.491 178.789 177.584 -0.477 0.000 1.132 55 A CA 0.236 52.055 52.037 -0.363 0.000 0.819 55 A CB 0.348 19.062 19.000 -0.476 0.000 1.094 55 A HN 1.175 nan 8.150 nan 0.000 0.492 56 A N 1.073 123.500 122.820 -0.654 0.000 1.908 56 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 56 A C 1.816 178.970 177.584 -0.716 0.000 1.181 56 A CA 1.936 53.477 52.037 -0.826 0.000 0.627 56 A CB -1.119 16.968 19.000 -1.522 0.000 0.818 56 A HN 1.112 nan 8.150 nan 0.000 0.445 57 H N -1.829 116.828 119.070 -0.689 0.000 2.521 57 H HA -0.068 4.487 4.556 -0.001 0.000 0.286 57 H C 1.805 177.101 175.328 -0.053 0.000 1.034 57 H CA 1.310 57.267 56.048 -0.152 0.000 1.278 57 H CB -0.733 29.079 29.762 0.084 0.000 1.386 57 H HN 0.427 nan 8.280 nan 0.000 0.567 58 c N 1.446 119.759 118.600 -0.478 0.000 2.448 58 c HA -0.012 4.558 4.570 -0.001 0.000 0.280 58 c C 2.358 176.391 174.090 -0.094 0.000 1.398 58 c CA 0.869 57.048 56.329 -0.249 0.000 1.774 58 c CB -0.587 41.758 42.510 -0.274 0.000 1.888 58 c HN 0.697 nan 8.230 nan 0.000 0.519 59 V N -3.432 116.430 119.914 -0.087 0.000 3.070 59 V HA 0.277 4.397 4.120 -0.001 0.000 0.345 59 V C 0.898 177.010 176.094 0.029 0.000 1.403 59 V CA 0.283 62.570 62.300 -0.022 0.000 1.155 59 V CB -0.515 31.298 31.823 -0.017 0.000 1.140 59 V HN 0.158 nan 8.190 nan 0.000 0.505 60 D N 2.530 122.974 120.400 0.073 0.000 2.104 60 D HA -0.046 4.594 4.640 -0.001 0.000 0.194 60 D C 1.594 177.941 176.300 0.079 0.000 0.994 60 D CA 2.067 56.153 54.000 0.143 0.000 0.830 60 D CB -0.001 40.933 40.800 0.223 0.000 0.959 60 D HN 0.727 nan 8.370 nan 0.000 0.452 61 R N 1.409 121.930 120.500 0.034 0.000 2.491 61 R HA 0.130 4.470 4.340 -0.001 0.000 0.283 61 R C 0.351 176.649 176.300 -0.004 0.000 1.072 61 R CA -0.118 55.979 56.100 -0.006 0.000 1.048 61 R CB -0.611 29.646 30.300 -0.071 0.000 0.983 61 R HN 0.014 nan 8.270 nan 0.000 0.450 62 E N 2.030 122.231 120.200 0.001 0.000 2.467 62 E HA 0.181 4.530 4.350 -0.001 0.000 0.321 62 E C -0.586 176.017 176.600 0.004 0.000 1.388 62 E CA 0.145 56.552 56.400 0.012 0.000 1.508 62 E CB -0.672 29.037 29.700 0.014 0.000 1.250 62 E HN 0.556 nan 8.360 nan 0.000 0.500 63 L N -0.068 121.157 121.223 0.005 0.000 2.365 63 L HA 0.480 4.820 4.340 -0.001 0.000 0.267 63 L C 0.803 177.717 176.870 0.073 0.000 1.033 63 L CA -1.019 53.833 54.840 0.020 0.000 0.802 63 L CB 1.573 43.620 42.059 -0.020 0.000 1.267 63 L HN 0.069 nan 8.230 nan 0.000 0.457 64 T N 0.371 114.986 114.554 0.103 0.000 2.847 64 T HA 0.637 4.987 4.350 -0.001 0.000 0.279 64 T C -0.404 174.470 174.700 0.291 0.000 0.984 64 T CA -0.500 61.691 62.100 0.150 0.000 0.988 64 T CB 1.164 70.088 68.868 0.094 0.000 1.040 64 T HN 0.716 nan 8.240 nan 0.000 0.528 65 R N -1.450 119.103 120.500 0.088 0.000 2.753 65 R HA 0.598 4.937 4.340 -0.001 0.000 0.272 65 R C -2.473 173.751 176.300 -0.127 0.000 1.034 65 R CA -0.884 55.111 56.100 -0.174 0.000 0.869 65 R CB 0.505 30.392 30.300 -0.687 0.000 1.264 65 R HN 0.389 nan 8.270 nan 0.000 0.481 66 V N 1.889 121.729 119.914 -0.123 0.000 2.513 66 V HA 0.539 4.659 4.120 -0.001 0.000 0.299 66 V C -0.635 175.388 176.094 -0.118 0.000 1.035 66 V CA -0.689 61.560 62.300 -0.084 0.000 0.889 66 V CB 1.961 33.755 31.823 -0.048 0.000 0.988 66 V HN 0.544 nan 8.190 nan 0.000 0.440 67 V N 5.731 125.574 119.914 -0.117 0.000 2.378 67 V HA 0.524 4.644 4.120 -0.001 0.000 0.288 67 V C -0.109 175.913 176.094 -0.120 0.000 1.016 67 V CA -0.626 61.553 62.300 -0.203 0.000 0.840 67 V CB 1.667 33.347 31.823 -0.239 0.000 0.994 67 V HN 0.723 nan 8.190 nan 0.000 0.431 68 V N 1.770 121.599 119.914 -0.141 0.000 2.850 68 V HA 0.989 5.108 4.120 -0.001 0.000 0.315 68 V C 1.006 177.070 176.094 -0.050 0.000 1.064 68 V CA 0.167 62.448 62.300 -0.032 0.000 0.979 68 V CB 1.121 32.935 31.823 -0.015 0.000 1.039 68 V HN 1.535 nan 8.190 nan 0.000 0.452 69 G N 1.389 110.226 108.800 0.062 0.000 2.179 69 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.257 69 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.257 69 G C 0.015 174.944 174.900 0.049 0.000 1.010 69 G CA 0.687 45.830 45.100 0.072 0.000 0.736 69 G HN 1.412 nan 8.290 nan 0.000 0.513 70 E N -0.937 119.338 120.200 0.124 0.000 2.313 70 E HA 0.655 5.004 4.350 -0.001 0.000 0.272 70 E C 0.798 177.675 176.600 0.462 0.000 1.038 70 E CA -0.446 56.048 56.400 0.156 0.000 0.863 70 E CB 0.816 30.500 29.700 -0.027 0.000 1.060 70 E HN 0.417 nan 8.360 nan 0.000 0.402 71 H N 2.101 121.345 119.070 0.291 0.000 1.855 71 H HA 0.311 4.867 4.556 -0.001 0.000 0.178 71 H C -0.605 174.978 175.328 0.425 0.000 0.923 71 H CA -0.010 56.265 56.048 0.379 0.000 0.993 71 H CB 0.306 30.175 29.762 0.178 0.000 1.078 71 H HN 0.403 nan 8.280 nan 0.000 0.349 72 N N 1.655 120.429 118.700 0.124 0.000 2.437 72 N HA 0.105 4.844 4.740 -0.001 0.000 0.259 72 N C 0.730 176.236 175.510 -0.008 0.000 0.983 72 N CA -0.040 53.033 53.050 0.038 0.000 0.937 72 N CB 1.046 39.561 38.487 0.046 0.000 1.122 72 N HN 0.431 nan 8.380 nan 0.000 0.499 73 L N 2.491 123.657 121.223 -0.096 0.000 2.191 73 L HA -0.066 4.274 4.340 -0.001 0.000 0.212 73 L C 0.950 177.769 176.870 -0.084 0.000 1.103 73 L CA 0.839 55.554 54.840 -0.208 0.000 0.769 73 L CB -0.066 41.797 42.059 -0.328 0.000 0.908 73 L HN 0.495 nan 8.230 nan 0.000 0.438 74 N N -0.320 118.359 118.700 -0.036 0.000 2.203 74 N HA 0.056 4.795 4.740 -0.001 0.000 0.207 74 N C -0.068 175.444 175.510 0.003 0.000 1.130 74 N CA 0.079 53.121 53.050 -0.013 0.000 0.861 74 N CB 0.774 39.257 38.487 -0.006 0.000 1.005 74 N HN 0.513 nan 8.380 nan 0.000 0.507 75 Q N -0.464 119.342 119.800 0.011 0.000 2.418 75 Q HA 0.310 4.650 4.340 -0.001 0.000 0.282 75 Q C -1.479 174.539 176.000 0.030 0.000 1.044 75 Q CA -0.901 54.915 55.803 0.021 0.000 0.813 75 Q CB 1.113 29.866 28.738 0.025 0.000 1.428 75 Q HN -0.204 nan 8.270 nan 0.000 0.402 76 N N 1.605 120.323 118.700 0.029 0.000 2.438 76 N HA 0.054 4.794 4.740 -0.001 0.000 0.267 76 N C -0.277 175.244 175.510 0.018 0.000 1.222 76 N CA 0.308 53.376 53.050 0.031 0.000 0.930 76 N CB 0.480 38.982 38.487 0.025 0.000 1.083 76 N HN 0.629 nan 8.380 nan 0.000 0.476 77 N N 2.816 121.521 118.700 0.008 0.000 2.392 77 N HA 0.054 4.793 4.740 -0.001 0.000 0.177 77 N C 0.725 176.185 175.510 -0.083 0.000 1.066 77 N CA 0.774 53.811 53.050 -0.021 0.000 0.895 77 N CB 0.156 38.638 38.487 -0.008 0.000 0.988 77 N HN 0.774 nan 8.380 nan 0.000 0.457 78 G N 0.898 109.658 108.800 -0.067 0.000 2.148 78 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.254 78 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.254 78 G C 0.825 175.635 174.900 -0.150 0.000 0.981 78 G CA 1.301 46.352 45.100 -0.082 0.000 0.670 78 G HN 0.494 nan 8.290 nan 0.000 0.528 79 T N -3.054 111.376 114.554 -0.207 0.000 2.986 79 T HA 0.428 4.777 4.350 -0.001 0.000 0.264 79 T C 0.461 175.042 174.700 -0.198 0.000 0.964 79 T CA 0.626 62.545 62.100 -0.301 0.000 0.895 79 T CB 0.801 69.266 68.868 -0.671 0.000 1.163 79 T HN 0.313 nan 8.240 nan 0.000 0.517 80 E N 2.120 122.199 120.200 -0.201 0.000 2.383 80 E HA 0.471 4.820 4.350 -0.001 0.000 0.264 80 E C -0.347 176.013 176.600 -0.400 0.000 1.050 80 E CA 0.106 56.296 56.400 -0.350 0.000 0.896 80 E CB 0.510 29.893 29.700 -0.529 0.000 0.982 80 E HN 0.496 nan 8.360 nan 0.000 0.424 81 Q N 1.464 120.990 119.800 -0.456 0.000 2.356 81 Q HA 0.435 4.775 4.340 -0.001 0.000 0.270 81 Q C -1.287 174.414 176.000 -0.499 0.000 1.058 81 Q CA -0.732 54.861 55.803 -0.349 0.000 0.802 81 Q CB 1.663 30.312 28.738 -0.147 0.000 1.303 81 Q HN 0.500 nan 8.270 nan 0.000 0.444 82 Y N 0.472 120.703 120.300 -0.115 0.000 2.335 82 Y HA 0.615 5.165 4.550 -0.000 0.000 0.338 82 Y C -0.416 175.386 175.900 -0.163 0.000 0.977 82 Y CA -0.949 57.042 58.100 -0.181 0.000 1.114 82 Y CB 1.801 40.119 38.460 -0.237 0.000 1.182 82 Y HN 0.342 nan 8.280 nan 0.000 0.463 83 V N 2.919 122.802 119.914 -0.052 0.000 2.808 83 V HA 0.798 4.917 4.120 -0.001 0.000 0.308 83 V C 0.010 176.048 176.094 -0.092 0.000 1.099 83 V CA -0.588 61.673 62.300 -0.066 0.000 0.920 83 V CB 1.771 33.554 31.823 -0.067 0.000 1.014 83 V HN 0.905 nan 8.190 nan 0.000 0.425 84 G N 4.198 112.956 108.800 -0.070 0.000 2.594 84 G HA2 0.444 4.404 3.960 -0.001 0.000 0.243 84 G HA3 0.444 4.404 3.960 -0.001 0.000 0.243 84 G C -0.506 174.363 174.900 -0.051 0.000 1.229 84 G CA -0.261 44.812 45.100 -0.046 0.000 0.843 84 G HN 0.888 nan 8.290 nan 0.000 0.578 85 V N 1.583 121.483 119.914 -0.023 0.000 2.364 85 V HA 0.161 4.281 4.120 -0.001 0.000 0.272 85 V C 1.109 177.179 176.094 -0.040 0.000 1.036 85 V CA -0.115 62.161 62.300 -0.039 0.000 0.880 85 V CB 1.170 32.989 31.823 -0.006 0.000 0.991 85 V HN 1.007 nan 8.190 nan 0.000 0.460 86 Q N 4.231 123.978 119.800 -0.089 0.000 2.297 86 Q HA 0.166 4.506 4.340 -0.001 0.000 0.203 86 Q C 0.731 176.691 176.000 -0.067 0.000 0.931 86 Q CA 0.786 56.541 55.803 -0.081 0.000 0.885 86 Q CB 0.534 29.198 28.738 -0.122 0.000 0.991 86 Q HN 0.670 nan 8.270 nan 0.000 0.498 87 K N 0.274 120.619 120.400 -0.090 0.000 2.525 87 K HA 0.422 4.742 4.320 -0.001 0.000 0.254 87 K C -1.794 174.808 176.600 0.003 0.000 0.934 87 K CA -0.469 55.795 56.287 -0.038 0.000 0.802 87 K CB 1.544 34.015 32.500 -0.048 0.000 1.295 87 K HN 0.039 nan 8.250 nan 0.000 0.433 88 I N 3.948 124.550 120.570 0.054 0.000 2.406 88 I HA 0.316 4.485 4.170 -0.001 0.000 0.290 88 I C -0.870 175.327 176.117 0.133 0.000 0.999 88 I CA -1.086 60.269 61.300 0.092 0.000 1.124 88 I CB 2.010 40.054 38.000 0.073 0.000 1.289 88 I HN 0.218 nan 8.210 nan 0.000 0.441 89 V N 7.263 127.290 119.914 0.189 0.000 2.325 89 V HA 0.325 4.445 4.120 -0.001 0.000 0.280 89 V C 0.096 176.368 176.094 0.296 0.000 1.016 89 V CA -0.697 61.727 62.300 0.206 0.000 0.818 89 V CB 1.398 33.313 31.823 0.153 0.000 1.019 89 V HN 0.389 nan 8.190 nan 0.000 0.434 90 V N 3.665 123.731 119.914 0.254 0.000 2.686 90 V HA 0.266 4.386 4.120 -0.001 0.000 0.295 90 V C 0.669 176.952 176.094 0.315 0.000 1.057 90 V CA -0.654 61.785 62.300 0.232 0.000 1.012 90 V CB 1.265 33.188 31.823 0.166 0.000 1.006 90 V HN 0.826 nan 8.190 nan 0.000 0.477 91 H N 6.477 125.568 119.070 0.036 0.000 3.094 91 H HA 0.023 4.578 4.556 -0.001 0.000 0.320 91 H C -1.707 173.638 175.328 0.029 0.000 1.000 91 H CA -1.062 54.862 56.048 -0.206 0.000 1.413 91 H CB 1.573 31.000 29.762 -0.559 0.000 1.405 91 H HN 0.378 nan 8.280 nan 0.000 0.586 92 P HA -0.119 nan 4.420 nan 0.000 0.225 92 P C 0.662 178.071 177.300 0.181 0.000 1.148 92 P CA 1.375 64.485 63.100 0.017 0.000 0.779 92 P CB -0.095 31.514 31.700 -0.153 0.000 0.780 93 Y N -3.041 117.350 120.300 0.152 0.000 2.466 93 Y HA 0.047 4.596 4.550 -0.001 0.000 0.272 93 Y C 1.268 177.088 175.900 -0.132 0.000 1.169 93 Y CA -1.100 56.850 58.100 -0.250 0.000 1.285 93 Y CB 0.133 37.947 38.460 -1.078 0.000 1.078 93 Y HN 0.021 nan 8.280 nan 0.000 0.523 94 W N 3.235 124.600 121.300 0.108 0.000 2.264 94 W HA -0.010 4.649 4.660 -0.001 0.000 0.331 94 W C -0.891 175.677 176.519 0.081 0.000 1.364 94 W CA 0.295 57.711 57.345 0.118 0.000 1.253 94 W CB 0.565 30.090 29.460 0.109 0.000 1.215 94 W HN 0.060 nan 8.180 nan 0.000 0.561 95 N N 3.974 122.162 118.700 -0.854 0.000 2.491 95 N HA 0.146 4.885 4.740 -0.001 0.000 0.274 95 N C 0.593 175.271 175.510 -1.387 0.000 1.023 95 N CA -0.276 52.257 53.050 -0.860 0.000 0.902 95 N CB 1.500 39.733 38.487 -0.423 0.000 1.267 95 N HN 0.357 nan 8.380 nan 0.000 0.503 96 T N 0.940 114.854 114.554 -1.066 0.000 2.778 96 T HA -0.121 4.229 4.350 -0.001 0.000 0.269 96 T C 0.457 174.936 174.700 -0.367 0.000 1.050 96 T CA 1.265 63.022 62.100 -0.572 0.000 1.137 96 T CB -0.031 68.780 68.868 -0.095 0.000 0.860 96 T HN 0.505 nan 8.240 nan 0.000 0.468 97 D N 0.771 120.976 120.400 -0.325 0.000 2.363 97 D HA 0.137 4.776 4.640 -0.001 0.000 0.226 97 D C 0.581 176.740 176.300 -0.236 0.000 1.020 97 D CA 0.553 54.424 54.000 -0.216 0.000 0.892 97 D CB 0.112 40.814 40.800 -0.163 0.000 0.900 97 D HN 0.377 nan 8.370 nan 0.000 0.531 98 D N -2.287 117.907 120.400 -0.342 0.000 2.921 98 D HA 0.514 5.153 4.640 -0.001 0.000 0.329 98 D C 0.032 176.144 176.300 -0.313 0.000 1.293 98 D CA 0.220 54.051 54.000 -0.282 0.000 0.964 98 D CB 1.117 41.779 40.800 -0.230 0.000 1.435 98 D HN -0.153 nan 8.370 nan 0.000 0.548 99 A N -1.178 121.612 122.820 -0.051 0.000 3.688 99 A HA 0.251 4.570 4.320 -0.001 0.000 0.233 99 A C 1.498 179.091 177.584 0.015 0.000 0.905 99 A CA 1.464 53.507 52.037 0.009 0.000 1.744 99 A CB -2.249 16.766 19.000 0.026 0.000 0.863 99 A HN 2.025 nan 8.150 nan 0.000 0.743 100 G N -2.291 106.552 108.800 0.072 0.000 2.508 100 G HA2 0.140 4.100 3.960 -0.001 0.000 0.220 100 G HA3 0.140 4.100 3.960 -0.001 0.000 0.220 100 G C 0.471 175.482 174.900 0.185 0.000 1.287 100 G CA 0.713 45.827 45.100 0.023 0.000 0.916 100 G HN 1.945 nan 8.290 nan 0.000 0.574 101 Y N -1.193 119.175 120.300 0.114 0.000 4.409 101 Y HA -0.179 4.371 4.550 -0.001 0.000 0.228 101 Y C 0.889 176.747 175.900 -0.070 0.000 1.108 101 Y CA 1.060 59.102 58.100 -0.097 0.000 1.955 101 Y CB -1.515 36.917 38.460 -0.046 0.000 1.615 101 Y HN 0.698 nan 8.280 nan 0.000 0.665 102 D N 1.800 122.198 120.400 -0.004 0.000 2.551 102 D HA 0.452 5.092 4.640 -0.001 0.000 0.223 102 D C -0.186 175.865 176.300 -0.416 0.000 1.144 102 D CA 0.455 54.258 54.000 -0.328 0.000 1.025 102 D CB -0.258 40.477 40.800 -0.109 0.000 1.085 102 D HN 0.450 nan 8.370 nan 0.000 0.506 103 I N 0.982 121.271 120.570 -0.469 0.000 2.743 103 I HA 0.611 4.780 4.170 -0.001 0.000 0.292 103 I C -1.872 174.122 176.117 -0.205 0.000 1.343 103 I CA -0.522 60.556 61.300 -0.370 0.000 1.038 103 I CB 1.647 39.317 38.000 -0.551 0.000 1.311 103 I HN 0.244 nan 8.210 nan 0.000 0.426 104 A N 7.301 130.106 122.820 -0.026 0.000 2.572 104 A HA 0.824 5.144 4.320 -0.001 0.000 0.295 104 A C -2.067 175.654 177.584 0.230 0.000 1.072 104 A CA -0.562 51.565 52.037 0.151 0.000 0.691 104 A CB 1.821 20.826 19.000 0.008 0.000 1.291 104 A HN 0.611 nan 8.150 nan 0.000 0.404 105 L N 1.514 122.914 121.223 0.296 0.000 2.329 105 L HA 0.581 4.920 4.340 -0.001 0.000 0.279 105 L C -1.052 176.029 176.870 0.353 0.000 1.014 105 L CA -0.547 54.471 54.840 0.296 0.000 0.814 105 L CB 1.634 43.779 42.059 0.143 0.000 1.257 105 L HN 0.599 nan 8.230 nan 0.000 0.424 106 L N 3.603 125.018 121.223 0.320 0.000 2.325 106 L HA 0.538 4.878 4.340 -0.001 0.000 0.281 106 L C -0.099 176.709 176.870 -0.103 0.000 1.004 106 L CA -0.521 54.388 54.840 0.115 0.000 0.823 106 L CB 1.772 43.861 42.059 0.049 0.000 1.236 106 L HN 0.567 nan 8.230 nan 0.000 0.415 107 R N 3.755 123.947 120.500 -0.514 0.000 2.234 107 R HA 0.498 4.838 4.340 -0.001 0.000 0.324 107 R C -0.705 175.281 176.300 -0.524 0.000 1.054 107 R CA -0.506 54.933 56.100 -1.101 0.000 0.912 107 R CB 0.617 30.110 30.300 -1.344 0.000 1.030 107 R HN 0.589 nan 8.270 nan 0.000 0.455 108 L N 3.910 124.862 121.223 -0.452 0.000 2.417 108 L HA 0.226 4.565 4.340 -0.001 0.000 0.268 108 L C 1.535 178.273 176.870 -0.219 0.000 1.158 108 L CA -0.306 54.384 54.840 -0.249 0.000 0.819 108 L CB 1.149 43.102 42.059 -0.177 0.000 1.112 108 L HN 0.807 nan 8.230 nan 0.000 0.458 109 A N 2.056 124.792 122.820 -0.140 0.000 2.019 109 A HA -0.064 4.256 4.320 -0.001 0.000 0.219 109 A C 0.794 178.323 177.584 -0.093 0.000 1.164 109 A CA 1.241 53.215 52.037 -0.105 0.000 0.644 109 A CB -0.124 18.837 19.000 -0.065 0.000 0.805 109 A HN 0.797 nan 8.150 nan 0.000 0.449 110 Q N -1.621 118.124 119.800 -0.091 0.000 2.456 110 Q HA 0.547 4.886 4.340 -0.001 0.000 0.283 110 Q C -0.830 175.125 176.000 -0.076 0.000 1.084 110 Q CA -0.348 55.413 55.803 -0.070 0.000 0.801 110 Q CB 2.027 30.737 28.738 -0.046 0.000 1.434 110 Q HN 0.149 nan 8.270 nan 0.000 0.419 111 S N 0.666 116.332 115.700 -0.055 0.000 2.528 111 S HA 0.364 4.833 4.470 -0.001 0.000 0.277 111 S C -0.093 174.492 174.600 -0.026 0.000 1.297 111 S CA -0.674 57.502 58.200 -0.039 0.000 1.052 111 S CB 0.217 63.406 63.200 -0.020 0.000 0.917 111 S HN 0.429 nan 8.310 nan 0.000 0.492 112 V N 2.594 122.495 119.914 -0.021 0.000 2.953 112 V HA 0.523 4.643 4.120 -0.001 0.000 0.304 112 V C 0.380 176.473 176.094 -0.001 0.000 1.073 112 V CA -0.613 61.678 62.300 -0.015 0.000 1.064 112 V CB 0.698 32.512 31.823 -0.016 0.000 1.047 112 V HN 0.681 nan 8.190 nan 0.000 0.478 113 T N 4.902 119.457 114.554 0.001 0.000 2.771 113 T HA 0.516 4.865 4.350 -0.001 0.000 0.291 113 T C -0.016 174.695 174.700 0.019 0.000 0.954 113 T CA -0.237 61.868 62.100 0.009 0.000 1.045 113 T CB 0.518 69.391 68.868 0.009 0.000 0.917 113 T HN 0.580 nan 8.240 nan 0.000 0.484 114 L N 4.836 126.071 121.223 0.020 0.000 2.349 114 L HA 0.445 4.785 4.340 -0.001 0.000 0.275 114 L C 0.544 177.426 176.870 0.020 0.000 1.115 114 L CA -0.492 54.362 54.840 0.023 0.000 0.820 114 L CB 0.267 42.338 42.059 0.020 0.000 1.135 114 L HN 0.800 nan 8.230 nan 0.000 0.445 115 N N -0.552 118.161 118.700 0.022 0.000 3.522 115 N HA 0.185 4.925 4.740 -0.001 0.000 0.328 115 N C 0.104 175.576 175.510 -0.063 0.000 1.623 115 N CA -0.684 52.368 53.050 0.002 0.000 0.812 115 N CB 0.349 38.870 38.487 0.056 0.000 2.008 115 N HN 0.184 nan 8.380 nan 0.000 0.601 116 S N -1.361 114.233 115.700 -0.177 0.000 2.419 116 S HA -0.077 4.393 4.470 -0.001 0.000 0.235 116 S C 0.663 174.980 174.600 -0.471 0.000 1.019 116 S CA 1.214 59.175 58.200 -0.398 0.000 0.982 116 S CB -0.656 62.161 63.200 -0.639 0.000 0.789 116 S HN 0.531 nan 8.310 nan 0.000 0.490 117 Y N -0.000 120.284 120.300 -0.027 0.000 2.449 117 Y HA 0.383 4.932 4.550 -0.001 0.000 0.254 117 Y C 0.162 176.066 175.900 0.008 0.000 1.140 117 Y CA -0.298 57.793 58.100 -0.016 0.000 1.272 117 Y CB 0.660 39.111 38.460 -0.014 0.000 1.114 117 Y HN -0.046 nan 8.280 nan 0.000 0.525 118 V N 1.823 121.806 119.914 0.114 0.000 2.462 118 V HA 0.403 4.522 4.120 -0.001 0.000 0.288 118 V C -0.754 175.372 176.094 0.054 0.000 1.020 118 V CA -0.749 61.604 62.300 0.089 0.000 0.857 118 V CB 1.353 33.220 31.823 0.074 0.000 1.013 118 V HN 0.001 nan 8.190 nan 0.000 0.431 119 Q N 3.181 123.017 119.800 0.061 0.000 2.456 119 Q HA 0.606 4.946 4.340 -0.001 0.000 0.284 119 Q C -1.037 175.009 176.000 0.076 0.000 1.061 119 Q CA -0.769 55.064 55.803 0.050 0.000 0.799 119 Q CB 3.304 32.059 28.738 0.028 0.000 1.445 119 Q HN 0.600 nan 8.270 nan 0.000 0.411 120 L N 0.792 122.058 121.223 0.071 0.000 2.397 120 L HA 0.406 4.746 4.340 -0.001 0.000 0.271 120 L C 1.019 177.951 176.870 0.104 0.000 1.148 120 L CA -0.404 54.488 54.840 0.087 0.000 0.825 120 L CB 0.398 42.501 42.059 0.074 0.000 1.117 120 L HN 0.654 nan 8.230 nan 0.000 0.456 121 G N 2.327 111.202 108.800 0.125 0.000 2.403 121 G HA2 0.391 4.350 3.960 -0.001 0.000 0.259 121 G HA3 0.391 4.350 3.960 -0.001 0.000 0.259 121 G C -0.237 174.737 174.900 0.122 0.000 1.244 121 G CA -0.438 44.753 45.100 0.152 0.000 0.849 121 G HN 0.341 nan 8.290 nan 0.000 0.532 122 V N 3.402 123.398 119.914 0.137 0.000 2.530 122 V HA 0.241 4.360 4.120 -0.001 0.000 0.282 122 V C 0.607 176.754 176.094 0.088 0.000 1.048 122 V CA -0.233 62.130 62.300 0.106 0.000 0.997 122 V CB 0.876 32.772 31.823 0.121 0.000 0.987 122 V HN 0.467 nan 8.190 nan 0.000 0.477 123 L N 6.761 128.009 121.223 0.042 0.000 2.344 123 L HA 0.559 4.899 4.340 -0.001 0.000 0.272 123 L C -1.989 174.848 176.870 -0.054 0.000 1.035 123 L CA -1.757 53.079 54.840 -0.007 0.000 0.807 123 L CB 1.956 44.015 42.059 -0.000 0.000 1.237 123 L HN 0.464 nan 8.230 nan 0.000 0.442 124 P HA 0.242 nan 4.420 nan 0.000 0.276 124 P C -0.448 176.792 177.300 -0.099 0.000 1.261 124 P CA -0.521 62.455 63.100 -0.207 0.000 0.800 124 P CB 0.410 31.749 31.700 -0.601 0.000 1.066 125 R N 0.580 121.049 120.500 -0.053 0.000 2.643 125 R HA 0.475 4.815 4.340 -0.001 0.000 0.270 125 R C 0.866 177.146 176.300 -0.034 0.000 1.061 125 R CA 0.141 56.225 56.100 -0.027 0.000 1.107 125 R CB -1.217 29.078 30.300 -0.007 0.000 0.999 125 R HN 0.771 nan 8.270 nan 0.000 0.460 126 A N 0.586 123.393 122.820 -0.022 0.000 2.584 126 A HA 0.431 4.751 4.320 -0.001 0.000 0.239 126 A C 1.904 179.473 177.584 -0.026 0.000 1.043 126 A CA 1.164 53.189 52.037 -0.021 0.000 0.756 126 A CB -0.622 18.371 19.000 -0.012 0.000 0.963 126 A HN 2.625 nan 8.150 nan 0.000 0.511 127 G N 1.970 110.748 108.800 -0.037 0.000 2.205 127 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.261 127 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.261 127 G C 0.490 175.378 174.900 -0.021 0.000 0.980 127 G CA 0.612 45.689 45.100 -0.038 0.000 0.632 127 G HN 1.346 nan 8.290 nan 0.000 0.533 128 T N 2.435 116.984 114.554 -0.008 0.000 2.867 128 T HA 0.476 4.826 4.350 -0.001 0.000 0.297 128 T C 0.480 175.213 174.700 0.054 0.000 0.989 128 T CA 0.374 62.492 62.100 0.030 0.000 1.159 128 T CB 1.089 69.993 68.868 0.060 0.000 0.928 128 T HN 0.263 nan 8.240 nan 0.000 0.538 129 I N 3.963 124.561 120.570 0.046 0.000 2.433 129 I HA 0.358 4.528 4.170 -0.001 0.000 0.292 129 I C 0.167 176.305 176.117 0.036 0.000 1.001 129 I CA -0.850 60.475 61.300 0.042 0.000 1.119 129 I CB 1.580 39.586 38.000 0.010 0.000 1.289 129 I HN 0.489 nan 8.210 nan 0.000 0.438 130 L N 4.414 125.649 121.223 0.020 0.000 2.371 130 L HA 0.471 4.811 4.340 -0.001 0.000 0.272 130 L C 0.948 177.800 176.870 -0.030 0.000 1.124 130 L CA -0.432 54.386 54.840 -0.036 0.000 0.816 130 L CB 1.011 43.002 42.059 -0.113 0.000 1.129 130 L HN 0.710 nan 8.230 nan 0.000 0.448 131 A N 2.601 125.401 122.820 -0.034 0.000 2.466 131 A HA 0.043 4.362 4.320 -0.001 0.000 0.238 131 A C 0.214 177.777 177.584 -0.036 0.000 1.074 131 A CA -0.242 51.779 52.037 -0.027 0.000 0.774 131 A CB -0.113 18.872 19.000 -0.024 0.000 1.015 131 A HN 0.825 nan 8.150 nan 0.000 0.498 132 N N 0.755 119.438 118.700 -0.029 0.000 2.345 132 N HA -0.077 4.662 4.740 -0.001 0.000 0.243 132 N C 0.643 176.128 175.510 -0.042 0.000 1.246 132 N CA 1.494 54.521 53.050 -0.038 0.000 0.863 132 N CB 0.029 38.495 38.487 -0.036 0.000 1.096 132 N HN 0.779 nan 8.380 nan 0.000 0.446 133 N N 0.054 118.723 118.700 -0.052 0.000 2.741 133 N HA -0.218 4.521 4.740 -0.001 0.000 0.250 133 N C -1.339 174.134 175.510 -0.062 0.000 1.115 133 N CA 0.957 53.974 53.050 -0.054 0.000 0.724 133 N CB -1.387 37.086 38.487 -0.025 0.000 1.090 133 N HN 0.445 nan 8.380 nan 0.000 0.558 134 S N 1.240 116.890 115.700 -0.084 0.000 2.549 134 S HA 0.238 4.707 4.470 -0.001 0.000 0.279 134 S C -2.227 172.299 174.600 -0.123 0.000 1.321 134 S CA -0.648 57.497 58.200 -0.092 0.000 1.054 134 S CB 0.984 64.111 63.200 -0.122 0.000 0.899 134 S HN 0.182 nan 8.310 nan 0.000 0.497 135 P HA 0.218 nan 4.420 nan 0.000 0.270 135 P C -0.902 176.379 177.300 -0.032 0.000 1.242 135 P CA -0.121 62.990 63.100 0.019 0.000 0.768 135 P CB -0.175 31.663 31.700 0.230 0.000 0.820 136 c N 4.053 122.518 118.600 -0.224 0.000 2.994 136 c HA 0.539 5.109 4.570 -0.001 0.000 0.304 136 c C -0.649 173.290 174.090 -0.252 0.000 1.273 136 c CA -0.519 55.739 56.329 -0.119 0.000 1.537 136 c CB 1.381 43.762 42.510 -0.214 0.000 2.001 136 c HN 0.485 nan 8.230 nan 0.000 0.471 137 Y N 1.031 121.370 120.300 0.066 0.000 2.341 137 Y HA 0.615 5.165 4.550 -0.001 0.000 0.338 137 Y C 0.189 175.990 175.900 -0.166 0.000 0.965 137 Y CA -0.413 57.673 58.100 -0.023 0.000 1.108 137 Y CB 1.211 39.619 38.460 -0.087 0.000 1.180 137 Y HN 0.626 nan 8.280 nan 0.000 0.458 138 I N 4.028 124.590 120.570 -0.012 0.000 2.440 138 I HA 0.457 4.626 4.170 -0.001 0.000 0.294 138 I C -0.310 175.745 176.117 -0.102 0.000 0.995 138 I CA -0.006 61.268 61.300 -0.043 0.000 1.306 138 I CB 0.797 38.856 38.000 0.097 0.000 1.407 138 I HN 0.775 nan 8.210 nan 0.000 0.501 139 T N 2.762 117.213 114.554 -0.173 0.000 2.906 139 T HA 0.940 5.290 4.350 -0.001 0.000 0.295 139 T C -0.377 174.217 174.700 -0.178 0.000 1.061 139 T CA -0.508 61.440 62.100 -0.253 0.000 1.000 139 T CB 1.890 70.477 68.868 -0.468 0.000 1.103 139 T HN 1.072 nan 8.240 nan 0.000 0.486 140 G N -0.294 108.338 108.800 -0.279 0.000 2.321 140 G HA2 0.333 4.292 3.960 -0.001 0.000 0.298 140 G HA3 0.333 4.292 3.960 -0.001 0.000 0.298 140 G C -1.086 173.643 174.900 -0.285 0.000 1.385 140 G CA -0.867 44.103 45.100 -0.216 0.000 0.856 140 G HN 0.688 nan 8.290 nan 0.000 0.584 141 W N 1.110 122.370 121.300 -0.066 0.000 3.223 141 W HA 0.366 5.026 4.660 -0.000 0.000 0.389 141 W C 1.203 177.643 176.519 -0.131 0.000 1.118 141 W CA -0.030 57.196 57.345 -0.197 0.000 1.902 141 W CB 0.763 29.916 29.460 -0.512 0.000 1.094 141 W HN 0.827 nan 8.180 nan 0.000 0.666 142 G N 0.986 109.885 108.800 0.165 0.000 2.683 142 G HA2 0.283 4.242 3.960 -0.001 0.000 0.260 142 G HA3 0.283 4.242 3.960 -0.001 0.000 0.260 142 G C 0.112 175.081 174.900 0.116 0.000 1.238 142 G CA -0.694 44.508 45.100 0.171 0.000 0.934 142 G HN -0.058 nan 8.290 nan 0.000 0.534 143 L N -0.180 121.111 121.223 0.112 0.000 2.543 143 L HA 0.032 4.371 4.340 -0.001 0.000 0.285 143 L C 1.995 178.906 176.870 0.068 0.000 1.236 143 L CA 0.472 55.364 54.840 0.087 0.000 0.871 143 L CB 0.482 42.590 42.059 0.083 0.000 1.121 143 L HN 0.786 nan 8.230 nan 0.000 0.501 144 T N -0.805 113.783 114.554 0.058 0.000 3.081 144 T HA 0.204 4.553 4.350 -0.001 0.000 0.250 144 T C 0.809 175.535 174.700 0.044 0.000 1.100 144 T CA 0.006 62.135 62.100 0.048 0.000 1.038 144 T CB 0.291 69.184 68.868 0.042 0.000 0.962 144 T HN 0.586 nan 8.240 nan 0.000 0.516 148 N N 0.576 119.303 118.700 0.045 0.000 2.708 148 N HA -0.164 4.575 4.740 -0.001 0.000 0.249 148 N C 0.570 176.106 175.510 0.043 0.000 1.097 148 N CA 1.474 54.550 53.050 0.043 0.000 0.710 148 N CB -0.826 37.681 38.487 0.035 0.000 1.032 148 N HN 0.909 nan 8.380 nan 0.000 0.551 149 G N -0.253 108.575 108.800 0.048 0.000 2.945 149 G HA2 0.524 4.484 3.960 -0.001 0.000 0.156 149 G HA3 0.524 4.484 3.960 -0.001 0.000 0.156 149 G C -0.028 174.904 174.900 0.053 0.000 1.375 149 G CA -0.068 45.060 45.100 0.046 0.000 1.039 149 G HN 0.300 nan 8.290 nan 0.000 0.586 150 Q N -0.896 118.936 119.800 0.054 0.000 2.451 150 Q HA 0.586 4.925 4.340 -0.001 0.000 0.281 150 Q C -0.912 175.129 176.000 0.068 0.000 1.099 150 Q CA -0.897 54.942 55.803 0.060 0.000 0.806 150 Q CB 1.943 30.710 28.738 0.050 0.000 1.419 150 Q HN 0.364 nan 8.270 nan 0.000 0.427 151 L N 1.360 122.630 121.223 0.078 0.000 2.499 151 L HA 0.216 4.556 4.340 -0.001 0.000 0.281 151 L C 0.443 177.357 176.870 0.073 0.000 1.234 151 L CA -0.059 54.831 54.840 0.084 0.000 0.839 151 L CB 0.208 42.315 42.059 0.080 0.000 1.104 151 L HN 0.836 nan 8.230 nan 0.000 0.500 152 A N 2.476 125.350 122.820 0.090 0.000 2.388 152 A HA 0.189 4.508 4.320 -0.001 0.000 0.257 152 A C 0.809 178.475 177.584 0.136 0.000 1.095 152 A CA -0.279 51.812 52.037 0.091 0.000 0.791 152 A CB 0.586 19.623 19.000 0.063 0.000 1.029 152 A HN 0.912 nan 8.150 nan 0.000 0.489 153 Q N 0.321 120.176 119.800 0.093 0.000 2.123 153 Q HA -0.026 4.314 4.340 -0.001 0.000 0.199 153 Q C 0.701 176.787 176.000 0.144 0.000 0.966 153 Q CA 1.525 57.377 55.803 0.083 0.000 0.845 153 Q CB -0.152 28.609 28.738 0.038 0.000 0.907 153 Q HN 0.929 nan 8.270 nan 0.000 0.439 154 T N -1.644 112.958 114.554 0.079 0.000 2.918 154 T HA 0.465 4.815 4.350 -0.001 0.000 0.286 154 T C -0.329 174.263 174.700 -0.181 0.000 1.026 154 T CA -1.008 61.043 62.100 -0.081 0.000 1.031 154 T CB 1.534 70.277 68.868 -0.207 0.000 1.046 154 T HN 0.017 nan 8.240 nan 0.000 0.479 155 L N 2.539 123.497 121.223 -0.441 0.000 2.513 155 L HA 0.234 4.573 4.340 -0.001 0.000 0.272 155 L C 0.057 176.727 176.870 -0.334 0.000 1.187 155 L CA 0.669 55.048 54.840 -0.769 0.000 0.895 155 L CB -0.039 41.631 42.059 -0.649 0.000 1.147 155 L HN 0.614 nan 8.230 nan 0.000 0.483 156 Q N 4.640 124.243 119.800 -0.329 0.000 2.257 156 Q HA 0.431 4.771 4.340 -0.001 0.000 0.262 156 Q C -1.006 174.931 176.000 -0.105 0.000 0.997 156 Q CA -0.531 55.196 55.803 -0.127 0.000 0.873 156 Q CB 1.982 30.673 28.738 -0.079 0.000 1.312 156 Q HN 0.761 nan 8.270 nan 0.000 0.450 157 Q N -0.736 119.066 119.800 0.004 0.000 2.397 157 Q HA 0.872 5.212 4.340 -0.001 0.000 0.275 157 Q C -1.696 174.395 176.000 0.152 0.000 1.090 157 Q CA -1.104 54.727 55.803 0.046 0.000 0.809 157 Q CB 2.235 31.044 28.738 0.118 0.000 1.362 157 Q HN 0.528 nan 8.270 nan 0.000 0.431 158 A N 1.831 124.767 122.820 0.193 0.000 2.449 158 A HA 0.490 4.810 4.320 -0.001 0.000 0.302 158 A C -2.042 175.660 177.584 0.197 0.000 1.048 158 A CA -0.656 51.501 52.037 0.201 0.000 0.708 158 A CB 1.286 20.349 19.000 0.105 0.000 1.274 158 A HN 0.714 nan 8.150 nan 0.000 0.410 159 Y N 2.676 122.961 120.300 -0.025 0.000 2.480 159 Y HA 0.547 5.096 4.550 -0.001 0.000 0.341 159 Y C -0.744 175.041 175.900 -0.191 0.000 1.031 159 Y CA -0.409 57.478 58.100 -0.356 0.000 1.295 159 Y CB 0.357 38.644 38.460 -0.288 0.000 1.162 159 Y HN 0.475 nan 8.280 nan 0.000 0.523 160 L N 10.333 131.190 121.223 -0.610 0.000 2.442 160 L HA 0.349 4.688 4.340 -0.001 0.000 0.261 160 L C -2.496 174.059 176.870 -0.526 0.000 1.000 160 L CA -2.033 52.553 54.840 -0.424 0.000 0.882 160 L CB 1.782 43.744 42.059 -0.161 0.000 1.207 160 L HN 0.526 nan 8.230 nan 0.000 0.443 161 P HA 0.099 nan 4.420 nan 0.000 0.275 161 P C 0.021 177.195 177.300 -0.210 0.000 1.228 161 P CA -0.106 62.744 63.100 -0.416 0.000 0.786 161 P CB 0.855 32.352 31.700 -0.340 0.000 0.927 162 T N -0.630 113.824 114.554 -0.167 0.000 2.856 162 T HA 0.263 4.612 4.350 -0.001 0.000 0.306 162 T C 0.145 174.811 174.700 -0.056 0.000 1.062 162 T CA -0.434 61.606 62.100 -0.099 0.000 1.083 162 T CB 0.111 68.919 68.868 -0.099 0.000 0.984 162 T HN 0.167 nan 8.240 nan 0.000 0.542 163 V N 3.788 123.690 119.914 -0.020 0.000 2.407 163 V HA 0.319 4.439 4.120 -0.001 0.000 0.291 163 V C 0.045 176.116 176.094 -0.039 0.000 1.018 163 V CA -1.083 61.194 62.300 -0.038 0.000 0.842 163 V CB 1.107 32.925 31.823 -0.009 0.000 0.996 163 V HN 1.149 nan 8.190 nan 0.000 0.426 164 D N 3.024 123.391 120.400 -0.054 0.000 2.363 164 D HA -0.059 4.581 4.640 -0.001 0.000 0.240 164 D C 1.095 177.400 176.300 0.008 0.000 1.236 164 D CA -0.235 53.761 54.000 -0.006 0.000 0.927 164 D CB 0.691 41.489 40.800 -0.002 0.000 1.150 164 D HN 0.454 nan 8.370 nan 0.000 0.458 165 Y N 0.993 121.268 120.300 -0.041 0.000 2.151 165 Y HA -0.225 4.324 4.550 -0.001 0.000 0.284 165 Y C 2.411 178.290 175.900 -0.036 0.000 1.166 165 Y CA 2.747 60.831 58.100 -0.027 0.000 1.163 165 Y CB -0.674 37.775 38.460 -0.017 0.000 0.974 165 Y HN 0.494 nan 8.280 nan 0.000 0.511 166 A N 0.402 123.155 122.820 -0.112 0.000 1.883 166 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 166 A C 2.322 179.755 177.584 -0.251 0.000 1.186 166 A CA 2.189 54.112 52.037 -0.189 0.000 0.624 166 A CB -1.116 17.852 19.000 -0.052 0.000 0.822 166 A HN 0.580 nan 8.150 nan 0.000 0.444 167 I N -1.280 119.138 120.570 -0.255 0.000 2.233 167 I HA -0.236 3.934 4.170 -0.001 0.000 0.243 167 I C 2.633 178.423 176.117 -0.545 0.000 1.093 167 I CA 1.070 62.122 61.300 -0.413 0.000 1.380 167 I CB -0.511 37.204 38.000 -0.475 0.000 1.067 167 I HN 0.498 nan 8.210 nan 0.000 0.413 168 c N 1.111 119.490 118.600 -0.369 0.000 2.422 168 c HA -0.063 4.507 4.570 -0.001 0.000 0.279 168 c C 2.306 176.398 174.090 0.003 0.000 1.305 168 c CA 1.132 57.381 56.329 -0.134 0.000 1.757 168 c CB -1.159 41.366 42.510 0.025 0.000 1.962 168 c HN 0.571 nan 8.230 nan 0.000 0.499 169 S N 0.416 115.980 115.700 -0.227 0.000 3.548 169 S HA 0.254 4.723 4.470 -0.001 0.000 0.195 169 S C 1.021 175.554 174.600 -0.111 0.000 1.432 169 S CA 0.667 58.744 58.200 -0.205 0.000 1.087 169 S CB -0.216 62.605 63.200 -0.630 0.000 1.337 169 S HN 1.012 nan 8.310 nan 0.000 0.505 170 S N 0.140 115.876 115.700 0.059 0.000 2.544 170 S HA -0.366 4.103 4.470 -0.001 0.000 0.338 170 S C 0.711 175.231 174.600 -0.133 0.000 1.323 170 S CA 1.897 60.079 58.200 -0.029 0.000 1.186 170 S CB -1.509 61.674 63.200 -0.027 0.000 0.643 170 S HN 0.781 nan 8.310 nan 0.000 0.564 171 Y N -0.952 119.285 120.300 -0.105 0.000 2.984 171 Y HA 0.478 5.027 4.550 -0.001 0.000 0.193 171 Y C 1.989 177.749 175.900 -0.233 0.000 0.897 171 Y CA 0.101 58.102 58.100 -0.164 0.000 1.183 171 Y CB -0.708 37.729 38.460 -0.038 0.000 1.064 171 Y HN 0.211 nan 8.280 nan 0.000 0.462 172 W N 0.239 121.657 121.300 0.197 0.000 3.114 172 W HA 0.341 5.001 4.660 -0.001 0.000 0.279 172 W C 1.308 177.876 176.519 0.081 0.000 1.277 172 W CA 0.767 58.187 57.345 0.125 0.000 1.630 172 W CB -0.110 29.437 29.460 0.145 0.000 1.087 172 W HN 0.637 nan 8.180 nan 0.000 0.637 173 G N 1.357 110.302 108.800 0.241 0.000 2.596 173 G HA2 -0.466 3.493 3.960 -0.001 0.000 0.295 173 G HA3 -0.466 3.493 3.960 -0.001 0.000 0.295 173 G C 1.147 176.133 174.900 0.144 0.000 1.240 173 G CA 1.284 46.468 45.100 0.140 0.000 0.985 173 G HN 0.431 nan 8.290 nan 0.000 0.555 174 S N -1.158 114.615 115.700 0.122 0.000 2.561 174 S HA 0.085 4.554 4.470 -0.001 0.000 0.225 174 S C 2.036 176.715 174.600 0.132 0.000 0.977 174 S CA 1.926 60.193 58.200 0.111 0.000 0.926 174 S CB -0.155 63.092 63.200 0.078 0.000 0.769 174 S HN 0.897 nan 8.310 nan 0.000 0.533 175 T N 1.958 116.623 114.554 0.185 0.000 2.821 175 T HA 0.089 4.439 4.350 -0.001 0.000 0.267 175 T C 0.718 175.507 174.700 0.147 0.000 1.046 175 T CA 0.738 62.936 62.100 0.163 0.000 1.139 175 T CB -0.222 68.820 68.868 0.290 0.000 0.871 175 T HN 0.269 nan 8.240 nan 0.000 0.454 176 V N 2.726 122.752 119.914 0.187 0.000 2.546 176 V HA 0.275 4.394 4.120 -0.001 0.000 0.284 176 V C 0.164 176.396 176.094 0.230 0.000 1.050 176 V CA -0.375 62.013 62.300 0.147 0.000 0.981 176 V CB 1.276 33.161 31.823 0.102 0.000 0.990 176 V HN 0.189 nan 8.190 nan 0.000 0.474 177 K N 2.966 123.480 120.400 0.190 0.000 2.258 177 K HA 0.368 4.688 4.320 -0.001 0.000 0.236 177 K C 0.657 177.285 176.600 0.047 0.000 1.008 177 K CA -0.934 55.441 56.287 0.148 0.000 0.869 177 K CB 0.898 33.404 32.500 0.010 0.000 1.171 177 K HN 0.439 nan 8.250 nan 0.000 0.447 178 N N 0.404 118.949 118.700 -0.259 0.000 2.459 178 N HA -0.131 4.609 4.740 -0.001 0.000 0.181 178 N C 0.855 176.231 175.510 -0.223 0.000 1.046 178 N CA 1.037 53.796 53.050 -0.484 0.000 0.904 178 N CB 0.123 38.225 38.487 -0.643 0.000 0.964 178 N HN 0.531 nan 8.380 nan 0.000 0.444 179 S N -1.124 114.477 115.700 -0.165 0.000 2.720 179 S HA 0.167 4.637 4.470 -0.001 0.000 0.222 179 S C 0.421 175.013 174.600 -0.014 0.000 0.958 179 S CA -0.132 57.992 58.200 -0.128 0.000 0.943 179 S CB -0.351 62.729 63.200 -0.201 0.000 0.779 179 S HN 0.155 nan 8.310 nan 0.000 0.526 180 M N 0.756 120.357 119.600 0.001 0.000 2.644 180 M HA 0.562 5.041 4.480 -0.001 0.000 0.304 180 M C -1.333 175.004 176.300 0.062 0.000 1.215 180 M CA -0.816 54.507 55.300 0.039 0.000 0.871 180 M CB 2.529 35.135 32.600 0.011 0.000 1.740 180 M HN -0.141 nan 8.290 nan 0.000 0.464 181 V N 0.782 120.752 119.914 0.094 0.000 2.495 181 V HA 0.435 4.554 4.120 -0.001 0.000 0.298 181 V C -0.882 175.320 176.094 0.179 0.000 1.031 181 V CA -0.779 61.586 62.300 0.109 0.000 0.871 181 V CB 1.696 33.559 31.823 0.066 0.000 0.988 181 V HN 0.962 nan 8.190 nan 0.000 0.432 182 c N 3.975 122.652 118.600 0.129 0.000 2.358 182 c HA 0.950 5.519 4.570 -0.001 0.000 0.342 182 c C 0.530 174.720 174.090 0.165 0.000 1.234 182 c CA -0.552 55.873 56.329 0.160 0.000 1.969 182 c CB 0.490 43.079 42.510 0.132 0.000 2.346 182 c HN 1.037 nan 8.230 nan 0.000 0.525 183 A N 2.288 125.265 122.820 0.261 0.000 2.515 183 A HA 0.947 5.267 4.320 -0.001 0.000 0.298 183 A C 0.125 177.795 177.584 0.143 0.000 1.059 183 A CA 0.474 52.589 52.037 0.129 0.000 0.698 183 A CB 1.011 20.012 19.000 0.002 0.000 1.289 183 A HN 2.398 nan 8.150 nan 0.000 0.404 184 G N 0.733 109.561 108.800 0.046 0.000 2.578 184 G HA2 0.427 4.387 3.960 -0.001 0.000 0.232 184 G HA3 0.427 4.387 3.960 -0.001 0.000 0.232 184 G C 1.364 176.313 174.900 0.081 0.000 1.176 184 G CA 1.352 46.476 45.100 0.040 0.000 0.968 184 G HN 2.838 nan 8.290 nan 0.000 0.583 185 G N -0.372 108.478 108.800 0.084 0.000 2.141 185 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.242 185 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.242 185 G C 0.794 175.707 174.900 0.021 0.000 0.982 185 G CA 1.417 46.559 45.100 0.071 0.000 0.662 185 G HN 2.246 nan 8.290 nan 0.000 0.527 186 D N 0.105 120.519 120.400 0.023 0.000 2.349 186 D HA 0.355 4.995 4.640 -0.001 0.000 0.224 186 D C 1.769 178.068 176.300 -0.003 0.000 1.029 186 D CA 0.688 54.695 54.000 0.011 0.000 0.879 186 D CB -0.639 40.175 40.800 0.022 0.000 0.906 186 D HN 1.640 nan 8.370 nan 0.000 0.528 187 G N 0.823 109.618 108.800 -0.008 0.000 2.137 187 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.237 187 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.237 187 G C 0.062 174.964 174.900 0.003 0.000 1.002 187 G CA -0.171 44.920 45.100 -0.014 0.000 0.702 187 G HN 0.456 nan 8.290 nan 0.000 0.515 188 R N 0.324 120.847 120.500 0.039 0.000 2.474 188 R HA 0.254 4.594 4.340 -0.001 0.000 0.275 188 R C 0.823 177.152 176.300 0.048 0.000 0.945 188 R CA 1.547 57.676 56.100 0.047 0.000 1.115 188 R CB 0.109 30.440 30.300 0.053 0.000 0.874 188 R HN 1.105 nan 8.270 nan 0.000 0.421 189 S N 0.320 116.052 115.700 0.054 0.000 2.595 189 S HA 0.483 4.953 4.470 -0.001 0.000 0.270 189 S C -0.165 174.470 174.600 0.060 0.000 1.145 189 S CA -0.710 57.526 58.200 0.059 0.000 0.825 189 S CB 1.329 64.560 63.200 0.052 0.000 1.107 189 S HN 0.709 nan 8.310 nan 0.000 0.461 190 G N -0.463 108.367 108.800 0.051 0.000 2.636 190 G HA2 0.508 4.467 3.960 -0.001 0.000 0.246 190 G HA3 0.508 4.467 3.960 -0.001 0.000 0.246 190 G C -0.136 174.785 174.900 0.035 0.000 1.216 190 G CA -0.009 45.110 45.100 0.032 0.000 0.854 190 G HN 1.145 nan 8.290 nan 0.000 0.572 191 c N -0.779 117.854 118.600 0.054 0.000 3.332 191 c HA 0.526 5.096 4.570 -0.001 0.000 0.329 191 c C -0.466 173.682 174.090 0.096 0.000 1.434 191 c CA -0.736 55.635 56.329 0.070 0.000 1.314 191 c CB 1.259 43.811 42.510 0.070 0.000 1.664 191 c HN 0.830 nan 8.230 nan 0.000 0.457 192 Q N 0.765 120.628 119.800 0.105 0.000 2.283 192 Q HA 0.406 4.746 4.340 -0.001 0.000 0.301 192 Q C 1.031 177.135 176.000 0.173 0.000 1.063 192 Q CA 2.185 58.067 55.803 0.132 0.000 0.952 192 Q CB 0.190 28.999 28.738 0.119 0.000 1.166 192 Q HN 1.468 nan 8.270 nan 0.000 0.381 193 G N 2.393 111.321 108.800 0.214 0.000 2.213 193 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.236 193 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.236 193 G C 0.472 175.593 174.900 0.368 0.000 0.991 193 G CA 0.178 45.467 45.100 0.315 0.000 0.629 193 G HN 0.637 nan 8.290 nan 0.000 0.517 194 D N 0.920 121.461 120.400 0.235 0.000 2.327 194 D HA 0.180 4.820 4.640 -0.001 0.000 0.205 194 D C 1.411 177.802 176.300 0.152 0.000 0.989 194 D CA 0.736 54.853 54.000 0.196 0.000 0.873 194 D CB 0.026 40.898 40.800 0.120 0.000 0.955 194 D HN 0.352 nan 8.370 nan 0.000 0.515 195 S N -0.266 115.517 115.700 0.139 0.000 2.643 195 S HA 0.212 4.682 4.470 -0.001 0.000 0.310 195 S C 1.586 176.197 174.600 0.017 0.000 1.253 195 S CA 0.989 59.248 58.200 0.099 0.000 1.047 195 S CB 0.618 63.940 63.200 0.203 0.000 0.767 195 S HN 0.508 nan 8.310 nan 0.000 0.498 196 G N 2.144 110.927 108.800 -0.029 0.000 2.253 196 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.251 196 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.251 196 G C 0.451 175.368 174.900 0.028 0.000 0.998 196 G CA 0.106 45.177 45.100 -0.048 0.000 0.621 196 G HN 1.149 nan 8.290 nan 0.000 0.524 197 G N 0.755 109.598 108.800 0.072 0.000 2.621 197 G HA2 0.622 4.581 3.960 -0.001 0.000 0.271 197 G HA3 0.622 4.581 3.960 -0.001 0.000 0.271 197 G C -1.997 172.922 174.900 0.030 0.000 1.236 197 G CA -0.265 44.881 45.100 0.077 0.000 0.958 197 G HN 0.367 nan 8.290 nan 0.000 0.512 198 P HA 0.309 nan 4.420 nan 0.000 0.281 198 P C -1.046 176.011 177.300 -0.406 0.000 1.249 198 P CA -0.566 62.359 63.100 -0.290 0.000 0.810 198 P CB 1.896 33.255 31.700 -0.568 0.000 1.008 199 L N 3.795 124.749 121.223 -0.448 0.000 2.298 199 L HA 0.384 4.723 4.340 -0.001 0.000 0.284 199 L C -0.376 176.251 176.870 -0.405 0.000 1.013 199 L CA -0.369 54.136 54.840 -0.559 0.000 0.824 199 L CB 0.308 41.770 42.059 -0.995 0.000 1.221 199 L HN 0.351 nan 8.230 nan 0.000 0.418 200 H N 4.501 123.513 119.070 -0.097 0.000 2.519 200 H HA 0.404 4.960 4.556 -0.001 0.000 0.316 200 H C -0.845 174.642 175.328 0.266 0.000 1.065 200 H CA -0.552 55.578 56.048 0.137 0.000 1.264 200 H CB 1.148 30.994 29.762 0.140 0.000 1.413 200 H HN 0.594 nan 8.280 nan 0.000 0.465 201 c N 3.930 122.723 118.600 0.322 0.000 2.455 201 c HA 0.197 4.766 4.570 -0.001 0.000 0.320 201 c C 0.424 174.506 174.090 -0.015 0.000 1.226 201 c CA -0.955 55.427 56.329 0.088 0.000 1.569 201 c CB 1.254 43.587 42.510 -0.295 0.000 2.200 201 c HN 0.632 nan 8.230 nan 0.000 0.491 202 L N 4.052 125.140 121.223 -0.225 0.000 2.385 202 L HA 0.517 4.856 4.340 -0.001 0.000 0.281 202 L C -0.437 176.300 176.870 -0.223 0.000 1.106 202 L CA 0.729 55.285 54.840 -0.473 0.000 0.856 202 L CB 0.283 42.012 42.059 -0.549 0.000 1.186 202 L HN 0.571 nan 8.230 nan 0.000 0.453 203 V N 5.240 125.071 119.914 -0.138 0.000 2.482 203 V HA 0.342 4.461 4.120 -0.001 0.000 0.295 203 V C 0.239 176.314 176.094 -0.031 0.000 1.026 203 V CA -0.961 61.307 62.300 -0.053 0.000 0.856 203 V CB 1.317 33.164 31.823 0.040 0.000 1.001 203 V HN 0.863 nan 8.190 nan 0.000 0.424 204 N N 3.773 122.453 118.700 -0.033 0.000 2.727 204 N HA -0.225 4.514 4.740 -0.001 0.000 0.249 204 N C 1.101 176.595 175.510 -0.026 0.000 1.048 204 N CA 0.877 53.914 53.050 -0.021 0.000 0.714 204 N CB -0.768 37.718 38.487 -0.002 0.000 0.959 204 N HN 1.477 nan 8.380 nan 0.000 0.544 205 G N -0.939 107.829 108.800 -0.053 0.000 2.176 205 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.253 205 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.253 205 G C -0.164 174.707 174.900 -0.048 0.000 0.979 205 G CA 0.532 45.603 45.100 -0.050 0.000 0.641 205 G HN 0.595 nan 8.290 nan 0.000 0.530 206 Q N -0.291 119.478 119.800 -0.052 0.000 2.330 206 Q HA 0.606 4.945 4.340 -0.001 0.000 0.269 206 Q C -0.800 175.202 176.000 0.003 0.000 1.022 206 Q CA -1.031 54.783 55.803 0.018 0.000 0.796 206 Q CB 1.083 29.852 28.738 0.051 0.000 1.271 206 Q HN 0.264 nan 8.270 nan 0.000 0.450 207 Y N 1.267 121.645 120.300 0.131 0.000 2.442 207 Y HA 0.388 4.938 4.550 -0.001 0.000 0.330 207 Y C 0.391 176.428 175.900 0.228 0.000 1.129 207 Y CA 0.348 58.576 58.100 0.214 0.000 1.365 207 Y CB 1.115 39.749 38.460 0.290 0.000 1.233 207 Y HN 0.618 nan 8.280 nan 0.000 0.529 208 A N 2.300 125.360 122.820 0.400 0.000 2.454 208 A HA 0.718 5.038 4.320 -0.001 0.000 0.302 208 A C -1.386 176.427 177.584 0.381 0.000 1.079 208 A CA -0.845 51.395 52.037 0.339 0.000 0.731 208 A CB 1.062 20.215 19.000 0.255 0.000 1.299 208 A HN 0.453 nan 8.150 nan 0.000 0.413 209 V N 3.286 123.331 119.914 0.217 0.000 2.356 209 V HA 0.156 4.276 4.120 -0.001 0.000 0.258 209 V C 0.828 176.943 176.094 0.035 0.000 1.065 209 V CA 0.091 62.452 62.300 0.102 0.000 0.935 209 V CB -0.501 31.349 31.823 0.045 0.000 1.061 209 V HN 1.004 nan 8.190 nan 0.000 0.484 210 H N 3.086 122.124 119.070 -0.053 0.000 2.562 210 H HA 0.252 4.808 4.556 -0.001 0.000 0.267 210 H C 1.111 176.390 175.328 -0.081 0.000 0.959 210 H CA 0.670 56.685 56.048 -0.055 0.000 1.204 210 H CB 1.366 31.085 29.762 -0.071 0.000 1.430 210 H HN 0.687 nan 8.280 nan 0.000 0.545 211 G N 0.543 109.312 108.800 -0.052 0.000 2.571 211 G HA2 0.445 4.405 3.960 -0.001 0.000 0.304 211 G HA3 0.445 4.405 3.960 -0.001 0.000 0.304 211 G C -1.294 173.637 174.900 0.051 0.000 1.314 211 G CA -0.339 44.738 45.100 -0.038 0.000 0.975 211 G HN -0.022 nan 8.290 nan 0.000 0.485 212 V N 1.484 121.493 119.914 0.157 0.000 2.357 212 V HA 0.321 4.441 4.120 -0.001 0.000 0.284 212 V C 0.481 176.696 176.094 0.200 0.000 1.018 212 V CA -0.659 61.720 62.300 0.131 0.000 0.841 212 V CB 1.271 33.104 31.823 0.018 0.000 0.991 212 V HN 0.820 nan 8.190 nan 0.000 0.437 213 T N 3.606 118.297 114.554 0.228 0.000 2.871 213 T HA 0.047 4.397 4.350 -0.001 0.000 0.296 213 T C 1.028 175.674 174.700 -0.090 0.000 0.998 213 T CA 0.829 62.905 62.100 -0.041 0.000 1.162 213 T CB 0.953 69.824 68.868 0.004 0.000 0.947 213 T HN 0.815 nan 8.240 nan 0.000 0.536 214 S N 2.316 117.877 115.700 -0.232 0.000 3.066 214 S HA 0.478 4.948 4.470 -0.001 0.000 0.235 214 S C -0.134 174.543 174.600 0.129 0.000 0.995 214 S CA -0.360 57.863 58.200 0.038 0.000 0.835 214 S CB 0.206 63.442 63.200 0.061 0.000 0.814 214 S HN 0.678 nan 8.310 nan 0.000 0.594 215 F N 0.171 119.994 119.950 -0.212 0.000 2.711 215 F HA 0.755 5.282 4.527 -0.001 0.000 0.313 215 F C -0.064 175.637 175.800 -0.166 0.000 1.141 215 F CA -0.601 57.289 58.000 -0.182 0.000 0.941 215 F CB 1.223 40.108 39.000 -0.193 0.000 1.349 215 F HN 0.068 nan 8.300 nan 0.000 0.464 216 V N -0.537 119.500 119.914 0.204 0.000 5.598 216 V HA 0.584 4.704 4.120 -0.001 0.000 0.109 216 V C 0.866 177.278 176.094 0.530 0.000 0.868 216 V CA -0.320 62.147 62.300 0.279 0.000 1.370 216 V CB 0.474 32.385 31.823 0.147 0.000 2.450 216 V HN 0.829 nan 8.190 nan 0.000 0.366 217 R N -0.570 120.027 120.500 0.163 0.000 2.344 217 R HA 0.513 4.853 4.340 -0.001 0.000 0.209 217 R C 1.978 178.308 176.300 0.049 0.000 0.886 217 R CA 0.246 56.398 56.100 0.087 0.000 1.040 217 R CB 0.206 30.544 30.300 0.062 0.000 1.114 217 R HN 0.524 nan 8.270 nan 0.000 0.547 218 L N -0.143 121.098 121.223 0.030 0.000 2.395 218 L HA 0.147 4.486 4.340 -0.001 0.000 0.218 218 L C 0.932 177.808 176.870 0.011 0.000 1.130 218 L CA 0.507 55.347 54.840 0.001 0.000 0.826 218 L CB 0.097 42.134 42.059 -0.037 0.000 0.941 218 L HN 0.275 nan 8.230 nan 0.000 0.451 219 G N -2.604 106.216 108.800 0.033 0.000 2.361 219 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.305 219 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.305 219 G C -0.688 174.246 174.900 0.056 0.000 1.367 219 G CA -0.551 44.572 45.100 0.038 0.000 0.951 219 G HN -0.209 nan 8.290 nan 0.000 0.615 220 c N 0.331 118.963 118.600 0.053 0.000 2.460 220 c HA 0.531 5.101 4.570 -0.001 0.000 0.322 220 c C 0.616 174.737 174.090 0.052 0.000 1.333 220 c CA 0.526 56.892 56.329 0.061 0.000 1.631 220 c CB -2.436 40.108 42.510 0.056 0.000 1.672 220 c HN 1.148 nan 8.230 nan 0.000 0.596 221 V N -0.405 119.502 119.914 -0.012 0.000 2.460 221 V HA -0.030 4.090 4.120 -0.001 0.000 0.253 221 V C -0.004 176.032 176.094 -0.097 0.000 1.873 221 V CA -0.604 61.661 62.300 -0.058 0.000 0.720 221 V CB -0.655 31.120 31.823 -0.079 0.000 1.278 221 V HN 0.326 nan 8.190 nan 0.000 0.521 222 T N 6.171 120.661 114.554 -0.107 0.000 2.822 222 T HA 0.282 4.631 4.350 -0.001 0.000 0.288 222 T C 1.008 175.557 174.700 -0.252 0.000 0.991 222 T CA 1.008 63.025 62.100 -0.139 0.000 1.176 222 T CB -0.009 68.786 68.868 -0.121 0.000 0.951 222 T HN 0.866 nan 8.240 nan 0.000 0.526 223 R N 0.453 120.765 120.500 -0.314 0.000 3.936 223 R HA -0.122 4.217 4.340 -0.001 0.000 0.366 223 R C -0.378 175.606 176.300 -0.527 0.000 1.158 223 R CA 0.693 56.401 56.100 -0.653 0.000 0.969 223 R CB -0.814 28.953 30.300 -0.889 0.000 1.504 223 R HN 0.430 nan 8.270 nan 0.000 0.538 224 K N 0.559 120.770 120.400 -0.315 0.000 2.877 224 K HA 0.252 4.571 4.320 -0.001 0.000 0.176 224 K C -2.446 174.244 176.600 0.149 0.000 1.075 224 K CA -1.609 54.470 56.287 -0.345 0.000 0.939 224 K CB 1.419 33.636 32.500 -0.471 0.000 1.237 224 K HN 0.055 nan 8.250 nan 0.000 0.607 225 P HA -0.054 nan 4.420 nan 0.000 0.269 225 P C -0.111 177.379 177.300 0.316 0.000 1.211 225 P CA 0.149 63.436 63.100 0.312 0.000 0.781 225 P CB 0.344 32.235 31.700 0.319 0.000 0.877 226 T N 0.980 115.603 114.554 0.115 0.000 2.940 226 T HA 0.196 4.546 4.350 -0.001 0.000 0.309 226 T C 0.306 174.752 174.700 -0.424 0.000 1.056 226 T CA -0.074 61.927 62.100 -0.165 0.000 1.137 226 T CB 0.052 68.802 68.868 -0.197 0.000 0.976 226 T HN 0.113 nan 8.240 nan 0.000 0.547 227 V N 4.093 123.477 119.914 -0.883 0.000 2.459 227 V HA 0.579 4.698 4.120 -0.001 0.000 0.295 227 V C -0.625 174.882 176.094 -0.979 0.000 1.029 227 V CA -0.821 60.904 62.300 -0.958 0.000 0.874 227 V CB 0.912 31.694 31.823 -1.736 0.000 0.985 227 V HN 0.755 nan 8.190 nan 0.000 0.438 228 F N 0.674 120.447 119.950 -0.295 0.000 2.532 228 F HA 0.489 5.016 4.527 -0.001 0.000 0.321 228 F C 0.822 176.557 175.800 -0.109 0.000 1.089 228 F CA -0.830 57.072 58.000 -0.163 0.000 0.926 228 F CB 1.788 40.724 39.000 -0.105 0.000 1.168 228 F HN 0.320 nan 8.300 nan 0.000 0.459 229 T N 2.013 116.624 114.554 0.095 0.000 2.902 229 T HA 0.048 4.398 4.350 -0.001 0.000 0.301 229 T C 0.261 175.040 174.700 0.132 0.000 1.012 229 T CA -0.195 61.948 62.100 0.071 0.000 1.151 229 T CB 0.130 68.969 68.868 -0.048 0.000 0.946 229 T HN 0.469 nan 8.240 nan 0.000 0.542 230 R N 3.658 124.253 120.500 0.159 0.000 2.291 230 R HA 0.193 4.532 4.340 -0.001 0.000 0.333 230 R C 0.989 177.409 176.300 0.200 0.000 1.082 230 R CA -0.284 55.897 56.100 0.136 0.000 0.948 230 R CB -0.033 30.311 30.300 0.072 0.000 1.009 230 R HN 0.524 nan 8.270 nan 0.000 0.460 231 V N 3.155 123.147 119.914 0.130 0.000 2.343 231 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 231 V C 2.221 178.389 176.094 0.122 0.000 1.051 231 V CA 2.299 64.683 62.300 0.140 0.000 1.036 231 V CB -0.391 31.453 31.823 0.035 0.000 0.654 231 V HN 0.964 nan 8.190 nan 0.000 0.451 232 S N 1.057 116.762 115.700 0.007 0.000 2.465 232 S HA -0.116 4.354 4.470 -0.001 0.000 0.241 232 S C 1.832 176.408 174.600 -0.039 0.000 1.000 232 S CA 1.227 59.409 58.200 -0.030 0.000 0.964 232 S CB -0.443 62.717 63.200 -0.066 0.000 0.763 232 S HN 0.592 nan 8.310 nan 0.000 0.512 233 A N -0.384 122.390 122.820 -0.076 0.000 2.206 233 A HA 0.306 4.625 4.320 -0.001 0.000 0.211 233 A C 1.099 178.380 177.584 -0.506 0.000 1.158 233 A CA 0.360 52.201 52.037 -0.326 0.000 0.761 233 A CB -0.470 18.234 19.000 -0.494 0.000 0.801 233 A HN 0.694 nan 8.150 nan 0.000 0.473 234 Y N -1.520 118.815 120.300 0.059 0.000 2.675 234 Y HA 0.248 4.797 4.550 -0.001 0.000 0.248 234 Y C 1.524 177.545 175.900 0.201 0.000 1.161 234 Y CA -0.821 57.373 58.100 0.158 0.000 1.203 234 Y CB 0.450 39.005 38.460 0.158 0.000 1.262 234 Y HN 0.114 nan 8.280 nan 0.000 0.544 235 I N -0.398 120.285 120.570 0.187 0.000 2.163 235 I HA -0.293 3.877 4.170 -0.001 0.000 0.243 235 I C 2.088 178.268 176.117 0.106 0.000 1.085 235 I CA 1.459 62.831 61.300 0.120 0.000 1.347 235 I CB -1.188 36.839 38.000 0.045 0.000 1.044 235 I HN 0.132 nan 8.210 nan 0.000 0.408 236 S N -0.248 115.517 115.700 0.107 0.000 2.368 236 S HA -0.237 4.232 4.470 -0.001 0.000 0.225 236 S C 1.692 176.361 174.600 0.114 0.000 1.030 236 S CA 1.402 59.651 58.200 0.081 0.000 0.999 236 S CB -0.498 62.747 63.200 0.075 0.000 0.844 236 S HN 0.623 nan 8.310 nan 0.000 0.459 237 W N 2.160 123.484 121.300 0.039 0.000 2.381 237 W HA -0.009 4.651 4.660 -0.001 0.000 0.301 237 W C 1.661 178.163 176.519 -0.027 0.000 1.205 237 W CA 0.873 58.239 57.345 0.034 0.000 1.285 237 W CB -0.460 29.107 29.460 0.179 0.000 1.133 237 W HN 0.176 nan 8.180 nan 0.000 0.521 238 I N 1.212 121.828 120.570 0.077 0.000 2.127 238 I HA -0.406 3.763 4.170 -0.001 0.000 0.241 238 I C 2.210 178.109 176.117 -0.363 0.000 1.075 238 I CA 1.709 62.874 61.300 -0.224 0.000 1.334 238 I CB -0.865 37.144 38.000 0.015 0.000 1.040 238 I HN 0.026 nan 8.210 nan 0.000 0.405 239 N N 1.097 119.677 118.700 -0.199 0.000 2.149 239 N HA -0.182 4.558 4.740 -0.001 0.000 0.188 239 N C 1.551 176.907 175.510 -0.257 0.000 1.019 239 N CA 1.335 54.264 53.050 -0.203 0.000 0.857 239 N CB -0.654 37.770 38.487 -0.106 0.000 0.997 239 N HN 0.382 nan 8.380 nan 0.000 0.426 240 N N 0.393 118.934 118.700 -0.266 0.000 2.188 240 N HA -0.047 4.692 4.740 -0.001 0.000 0.184 240 N C 1.861 177.145 175.510 -0.377 0.000 1.018 240 N CA 0.424 53.316 53.050 -0.264 0.000 0.858 240 N CB -0.407 37.955 38.487 -0.208 0.000 0.989 240 N HN 0.046 nan 8.380 nan 0.000 0.426 241 V N 1.675 121.225 119.914 -0.606 0.000 2.307 241 V HA -0.140 3.980 4.120 -0.001 0.000 0.245 241 V C 2.234 177.956 176.094 -0.620 0.000 1.045 241 V CA 1.173 63.065 62.300 -0.680 0.000 1.024 241 V CB -0.341 30.862 31.823 -1.033 0.000 0.651 241 V HN 0.205 nan 8.190 nan 0.000 0.449 242 I N 0.532 120.649 120.570 -0.754 0.000 2.202 242 I HA -0.187 3.982 4.170 -0.001 0.000 0.242 242 I C 2.640 178.583 176.117 -0.291 0.000 1.091 242 I CA 1.414 62.261 61.300 -0.755 0.000 1.368 242 I CB -0.631 36.887 38.000 -0.803 0.000 1.058 242 I HN 0.274 nan 8.210 nan 0.000 0.410 243 A N 0.498 123.172 122.820 -0.243 0.000 2.076 243 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 243 A C 2.270 179.801 177.584 -0.088 0.000 1.160 243 A CA 2.107 54.066 52.037 -0.129 0.000 0.653 243 A CB -0.542 18.385 19.000 -0.121 0.000 0.801 243 A HN 0.549 nan 8.150 nan 0.000 0.455 244 S N -1.747 113.886 115.700 -0.112 0.000 2.559 244 S HA 0.236 4.705 4.470 -0.001 0.000 0.226 244 S C 0.361 174.957 174.600 -0.007 0.000 1.000 244 S CA -0.632 57.531 58.200 -0.063 0.000 0.948 244 S CB -0.035 63.114 63.200 -0.086 0.000 0.870 244 S HN 0.512 nan 8.310 nan 0.000 0.497 245 N N 0.000 118.728 118.700 0.047 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.157 53.050 0.178 0.000 0.885 245 N CB 0.000 38.694 38.487 0.346 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667