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 2bd7_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.119 176.094 0.042 0.000 1.182 16 V CA 0.000 62.323 62.300 0.038 0.000 1.235 16 V CB 0.000 31.831 31.823 0.013 0.000 1.184 17 V N 3.201 123.144 119.914 0.049 0.000 2.607 17 V HA 0.699 4.818 4.120 -0.001 0.000 0.289 17 V C 1.350 177.474 176.094 0.050 0.000 1.053 17 V CA 0.908 63.236 62.300 0.047 0.000 0.996 17 V CB 1.224 33.074 31.823 0.045 0.000 0.995 17 V HN 1.647 nan 8.190 nan 0.000 0.476 18 G N 3.368 112.197 108.800 0.049 0.000 2.198 18 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.260 18 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.260 18 G C 0.471 175.413 174.900 0.069 0.000 1.025 18 G CA 0.120 45.253 45.100 0.056 0.000 0.769 18 G HN 1.334 nan 8.290 nan 0.000 0.507 19 G N -1.060 107.776 108.800 0.061 0.000 2.557 19 G HA2 0.841 4.801 3.960 -0.001 0.000 0.292 19 G HA3 0.841 4.801 3.960 -0.001 0.000 0.292 19 G C 0.274 175.216 174.900 0.070 0.000 1.237 19 G CA 0.539 45.682 45.100 0.072 0.000 0.978 19 G HN 1.320 nan 8.290 nan 0.000 0.498 20 T N -2.461 112.141 114.554 0.081 0.000 2.924 20 T HA 0.536 4.885 4.350 -0.001 0.000 0.291 20 T C -0.340 174.393 174.700 0.055 0.000 1.045 20 T CA -0.749 61.392 62.100 0.070 0.000 1.015 20 T CB 2.244 71.163 68.868 0.086 0.000 1.103 20 T HN 0.542 nan 8.240 nan 0.000 0.496 21 E N 0.806 121.038 120.200 0.053 0.000 2.324 21 E HA 0.436 4.786 4.350 -0.001 0.000 0.271 21 E C 0.215 176.871 176.600 0.093 0.000 1.028 21 E CA -0.668 55.769 56.400 0.062 0.000 0.890 21 E CB 0.505 30.259 29.700 0.089 0.000 1.004 21 E HN 0.853 nan 8.360 nan 0.000 0.431 22 A N 3.614 126.507 122.820 0.120 0.000 2.407 22 A HA 0.047 4.366 4.320 -0.001 0.000 0.248 22 A C 0.140 177.814 177.584 0.150 0.000 1.082 22 A CA -0.297 51.837 52.037 0.161 0.000 0.785 22 A CB 1.041 20.207 19.000 0.278 0.000 1.020 22 A HN 0.649 nan 8.150 nan 0.000 0.489 23 Q N 0.877 120.672 119.800 -0.008 0.000 2.392 23 Q HA 0.081 4.420 4.340 -0.001 0.000 0.262 23 Q C 1.409 177.348 176.000 -0.101 0.000 1.003 23 Q CA 0.637 56.387 55.803 -0.088 0.000 0.888 23 Q CB 0.573 29.216 28.738 -0.159 0.000 1.260 23 Q HN 0.810 nan 8.270 nan 0.000 0.435 24 R N 1.263 121.643 120.500 -0.200 0.000 2.170 24 R HA -0.167 4.172 4.340 -0.001 0.000 0.242 24 R C 0.962 177.295 176.300 0.055 0.000 1.145 24 R CA 2.018 58.030 56.100 -0.146 0.000 0.984 24 R CB 0.054 30.296 30.300 -0.096 0.000 0.869 24 R HN 0.845 nan 8.270 nan 0.000 0.455 25 N N -1.767 116.883 118.700 -0.083 0.000 2.200 25 N HA 0.057 4.797 4.740 -0.001 0.000 0.224 25 N C 0.480 175.809 175.510 -0.302 0.000 1.179 25 N CA -0.097 52.847 53.050 -0.177 0.000 0.877 25 N CB 0.622 38.938 38.487 -0.285 0.000 1.072 25 N HN -0.138 nan 8.380 nan 0.000 0.519 26 S N -0.392 115.047 115.700 -0.435 0.000 2.387 26 S HA 0.051 4.520 4.470 -0.001 0.000 0.226 26 S C -0.292 173.653 174.600 -1.092 0.000 1.026 26 S CA 0.670 58.309 58.200 -0.936 0.000 0.972 26 S CB -0.162 62.232 63.200 -1.343 0.000 0.814 26 S HN 0.621 nan 8.310 nan 0.000 0.477 27 W N 1.627 122.812 121.300 -0.192 0.000 1.683 27 W HA 0.374 5.033 4.660 -0.001 0.000 0.295 27 W C -2.266 174.235 176.519 -0.029 0.000 0.865 27 W CA -1.506 55.719 57.345 -0.201 0.000 2.079 27 W CB 0.474 29.773 29.460 -0.269 0.000 2.263 27 W HN 0.078 nan 8.180 nan 0.000 0.427 28 P HA -0.144 nan 4.420 nan 0.000 0.230 28 P C 1.417 178.817 177.300 0.167 0.000 1.158 28 P CA 1.385 64.560 63.100 0.125 0.000 0.769 28 P CB 0.234 31.953 31.700 0.031 0.000 0.807 29 S N -1.838 113.986 115.700 0.208 0.000 2.558 29 S HA -0.012 4.458 4.470 -0.001 0.000 0.217 29 S C 1.091 175.823 174.600 0.221 0.000 0.975 29 S CA -0.295 58.026 58.200 0.202 0.000 0.912 29 S CB -0.726 62.599 63.200 0.208 0.000 0.776 29 S HN 0.089 nan 8.310 nan 0.000 0.526 30 Q N 1.863 121.822 119.800 0.266 0.000 2.313 30 Q HA 0.482 4.821 4.340 -0.001 0.000 0.266 30 Q C -0.411 175.765 176.000 0.293 0.000 0.989 30 Q CA -0.338 55.618 55.803 0.254 0.000 0.890 30 Q CB 0.399 29.265 28.738 0.214 0.000 1.200 30 Q HN 0.599 nan 8.270 nan 0.000 0.396 31 I N -0.111 120.636 120.570 0.296 0.000 2.846 31 I HA 0.656 4.826 4.170 -0.001 0.000 0.307 31 I C -0.749 175.594 176.117 0.376 0.000 1.053 31 I CA -0.764 60.702 61.300 0.277 0.000 1.050 31 I CB 2.386 40.472 38.000 0.144 0.000 1.239 31 I HN 0.462 nan 8.210 nan 0.000 0.439 32 S N 3.751 119.569 115.700 0.196 0.000 2.429 32 S HA 0.658 5.127 4.470 -0.001 0.000 0.302 32 S C -0.821 173.788 174.600 0.015 0.000 1.115 32 S CA -0.555 57.704 58.200 0.099 0.000 1.095 32 S CB 0.428 63.469 63.200 -0.264 0.000 0.987 32 S HN 0.716 nan 8.310 nan 0.000 0.474 33 L N 5.946 127.157 121.223 -0.021 0.000 2.264 33 L HA 0.545 4.884 4.340 -0.001 0.000 0.289 33 L C -0.409 176.411 176.870 -0.084 0.000 1.044 33 L CA 0.489 55.301 54.840 -0.047 0.000 0.807 33 L CB 0.982 43.021 42.059 -0.032 0.000 1.192 33 L HN 0.749 nan 8.230 nan 0.000 0.425 34 Q N 3.819 123.628 119.800 0.015 0.000 2.433 34 Q HA 0.447 4.786 4.340 -0.001 0.000 0.279 34 Q C -1.364 174.827 176.000 0.319 0.000 1.105 34 Q CA -0.676 55.183 55.803 0.093 0.000 0.815 34 Q CB 2.491 31.276 28.738 0.078 0.000 1.403 34 Q HN 0.705 nan 8.270 nan 0.000 0.435 35 Y N -1.799 118.661 120.300 0.266 0.000 3.326 35 Y HA 0.353 4.902 4.550 -0.002 0.000 0.306 35 Y C 1.492 177.449 175.900 0.096 0.000 1.652 35 Y CA -0.178 58.067 58.100 0.242 0.000 0.810 35 Y CB -0.550 37.960 38.460 0.084 0.000 1.269 35 Y HN 0.602 nan 8.280 nan 0.000 0.744 36 S N 0.107 115.714 115.700 -0.155 0.000 2.523 36 S HA -0.118 4.352 4.470 -0.001 0.000 0.264 36 S C 0.587 175.071 174.600 -0.193 0.000 0.978 36 S CA 0.737 58.846 58.200 -0.153 0.000 0.963 36 S CB -1.709 61.438 63.200 -0.088 0.000 0.737 36 S HN 0.875 nan 8.310 nan 0.000 0.528 37 S N -1.099 114.451 115.700 -0.250 0.000 2.874 37 S HA 0.802 5.271 4.470 -0.001 0.000 0.318 37 S C -1.412 172.920 174.600 -0.447 0.000 1.109 37 S CA -1.263 56.800 58.200 -0.228 0.000 0.878 37 S CB 0.343 63.492 63.200 -0.086 0.000 1.307 37 S HN 0.460 nan 8.310 nan 0.000 0.592 38 W N -0.166 121.044 121.300 -0.151 0.000 2.785 38 W HA 0.757 5.417 4.660 0.001 0.000 0.333 38 W C -0.405 175.954 176.519 -0.266 0.000 1.062 38 W CA -0.566 56.658 57.345 -0.203 0.000 1.233 38 W CB 2.233 31.608 29.460 -0.141 0.000 1.413 38 W HN 0.959 nan 8.180 nan 0.000 0.489 39 A N 1.828 124.501 122.820 -0.245 0.000 2.343 39 A HA 0.477 4.797 4.320 -0.001 0.000 0.316 39 A C -1.297 176.163 177.584 -0.207 0.000 1.104 39 A CA -0.823 51.022 52.037 -0.320 0.000 0.768 39 A CB 0.479 19.104 19.000 -0.626 0.000 1.213 39 A HN 0.771 nan 8.150 nan 0.000 0.456 40 H N 1.262 120.260 119.070 -0.120 0.000 2.964 40 H HA 0.300 4.855 4.556 -0.001 0.000 0.328 40 H C 0.964 176.339 175.328 0.077 0.000 1.030 40 H CA 1.783 57.801 56.048 -0.049 0.000 1.445 40 H CB 1.048 30.744 29.762 -0.111 0.000 1.449 40 H HN 0.589 nan 8.280 nan 0.000 0.581 41 T N 2.923 117.246 114.554 -0.384 0.000 2.989 41 T HA 0.240 4.590 4.350 -0.001 0.000 0.250 41 T C -0.336 174.222 174.700 -0.238 0.000 0.981 41 T CA 0.527 62.570 62.100 -0.094 0.000 0.980 41 T CB 0.194 69.187 68.868 0.208 0.000 1.133 41 T HN 0.614 nan 8.240 nan 0.000 0.489 42 c N 0.154 118.465 118.600 -0.483 0.000 3.288 42 c HA 0.801 5.370 4.570 -0.001 0.000 0.318 42 c C 0.818 174.888 174.090 -0.033 0.000 1.356 42 c CA -1.018 55.222 56.329 -0.148 0.000 1.359 42 c CB 1.238 43.691 42.510 -0.094 0.000 1.688 42 c HN 0.568 nan 8.230 nan 0.000 0.467 43 G N -0.185 108.714 108.800 0.165 0.000 2.537 43 G HA2 0.767 4.726 3.960 -0.001 0.000 0.297 43 G HA3 0.767 4.726 3.960 -0.001 0.000 0.297 43 G C -0.263 174.710 174.900 0.121 0.000 1.310 43 G CA 0.218 45.465 45.100 0.245 0.000 1.027 43 G HN 1.413 nan 8.290 nan 0.000 0.505 44 G N -2.362 106.523 108.800 0.143 0.000 2.576 44 G HA2 0.523 4.483 3.960 -0.001 0.000 0.290 44 G HA3 0.523 4.483 3.960 -0.001 0.000 0.290 44 G C -1.358 173.611 174.900 0.114 0.000 1.442 44 G CA -0.402 44.757 45.100 0.098 0.000 0.792 44 G HN 0.659 nan 8.290 nan 0.000 0.491 45 T N 0.837 115.449 114.554 0.096 0.000 2.812 45 T HA 0.452 4.801 4.350 -0.001 0.000 0.282 45 T C -0.483 174.286 174.700 0.115 0.000 0.990 45 T CA -0.352 61.812 62.100 0.105 0.000 0.960 45 T CB 1.573 70.486 68.868 0.075 0.000 0.948 45 T HN 0.536 nan 8.240 nan 0.000 0.438 46 L N 5.628 126.926 121.223 0.125 0.000 2.361 46 L HA 0.414 4.753 4.340 -0.001 0.000 0.278 46 L C 0.827 177.769 176.870 0.119 0.000 1.113 46 L CA 0.248 55.160 54.840 0.120 0.000 0.849 46 L CB -0.058 42.066 42.059 0.109 0.000 1.155 46 L HN 0.780 nan 8.230 nan 0.000 0.452 47 I N 0.784 121.433 120.570 0.131 0.000 4.139 47 I HA 0.409 4.578 4.170 -0.001 0.000 0.320 47 I C 0.458 176.641 176.117 0.110 0.000 1.290 47 I CA -0.196 61.167 61.300 0.106 0.000 1.253 47 I CB 0.028 38.074 38.000 0.077 0.000 1.122 47 I HN 0.384 nan 8.210 nan 0.000 0.421 48 R N 1.110 121.711 120.500 0.169 0.000 2.855 48 R HA 0.403 4.743 4.340 -0.001 0.000 0.266 48 R C 0.163 176.550 176.300 0.146 0.000 1.034 48 R CA -0.629 55.576 56.100 0.175 0.000 0.944 48 R CB 0.917 31.395 30.300 0.297 0.000 1.219 48 R HN 0.068 nan 8.270 nan 0.000 0.474 49 Q N 0.828 120.691 119.800 0.105 0.000 2.291 49 Q HA -0.134 4.205 4.340 -0.001 0.000 0.206 49 Q C 0.623 176.640 176.000 0.028 0.000 0.976 49 Q CA 1.597 57.435 55.803 0.060 0.000 0.875 49 Q CB 0.110 28.872 28.738 0.040 0.000 0.927 49 Q HN 0.435 nan 8.270 nan 0.000 0.450 50 N N -1.726 116.989 118.700 0.025 0.000 2.291 50 N HA 0.032 4.771 4.740 -0.001 0.000 0.244 50 N C -1.341 173.992 175.510 -0.295 0.000 1.216 50 N CA -0.147 52.821 53.050 -0.137 0.000 0.879 50 N CB 0.041 38.403 38.487 -0.208 0.000 1.167 50 N HN 0.062 nan 8.380 nan 0.000 0.515 51 W N 0.168 121.465 121.300 -0.005 0.000 2.957 51 W HA 0.604 5.263 4.660 -0.001 0.000 0.336 51 W C -0.949 175.573 176.519 0.005 0.000 1.087 51 W CA -0.770 56.571 57.345 -0.008 0.000 1.235 51 W CB 1.998 31.445 29.460 -0.021 0.000 1.399 51 W HN -0.325 nan 8.180 nan 0.000 0.480 52 V N 4.574 124.653 119.914 0.274 0.000 2.555 52 V HA 0.432 4.551 4.120 -0.001 0.000 0.302 52 V C -0.141 176.065 176.094 0.187 0.000 1.038 52 V CA -1.120 61.289 62.300 0.181 0.000 0.887 52 V CB 1.789 33.677 31.823 0.109 0.000 0.991 52 V HN 0.600 nan 8.190 nan 0.000 0.434 53 M N 4.326 124.009 119.600 0.137 0.000 2.157 53 M HA 0.573 5.052 4.480 -0.001 0.000 0.354 53 M C -0.268 176.073 176.300 0.069 0.000 1.170 53 M CA 0.523 55.889 55.300 0.110 0.000 1.060 53 M CB 1.246 33.901 32.600 0.092 0.000 1.615 53 M HN 0.845 nan 8.290 nan 0.000 0.460 54 T N 2.752 117.328 114.554 0.038 0.000 2.647 54 T HA 0.803 5.152 4.350 -0.001 0.000 0.295 54 T C -1.574 173.061 174.700 -0.108 0.000 1.126 54 T CA -0.466 61.619 62.100 -0.025 0.000 1.040 54 T CB 1.372 70.223 68.868 -0.027 0.000 1.472 54 T HN 0.792 nan 8.240 nan 0.000 0.500 55 A N 0.573 123.267 122.820 -0.210 0.000 2.309 55 A HA 0.725 5.044 4.320 -0.001 0.000 0.298 55 A C 1.511 178.820 177.584 -0.459 0.000 1.165 55 A CA 0.247 52.069 52.037 -0.357 0.000 0.821 55 A CB 0.315 19.017 19.000 -0.496 0.000 1.102 55 A HN 1.193 nan 8.150 nan 0.000 0.500 56 A N 1.433 123.882 122.820 -0.619 0.000 1.917 56 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 56 A C 1.862 179.016 177.584 -0.717 0.000 1.182 56 A CA 2.064 53.613 52.037 -0.815 0.000 0.633 56 A CB -1.179 16.909 19.000 -1.520 0.000 0.819 56 A HN 1.141 nan 8.150 nan 0.000 0.448 57 H N -1.705 116.934 119.070 -0.718 0.000 2.489 57 H HA -0.098 4.457 4.556 -0.001 0.000 0.293 57 H C 1.883 177.176 175.328 -0.059 0.000 1.066 57 H CA 1.422 57.367 56.048 -0.172 0.000 1.305 57 H CB -0.768 29.030 29.762 0.060 0.000 1.386 57 H HN 0.433 nan 8.280 nan 0.000 0.551 58 c N 1.488 119.810 118.600 -0.463 0.000 2.432 58 c HA -0.020 4.549 4.570 -0.001 0.000 0.282 58 c C 2.424 176.459 174.090 -0.092 0.000 1.388 58 c CA 0.895 57.074 56.329 -0.250 0.000 1.777 58 c CB -0.633 41.709 42.510 -0.280 0.000 1.882 58 c HN 0.694 nan 8.230 nan 0.000 0.520 59 V N -3.122 116.740 119.914 -0.085 0.000 3.085 59 V HA 0.271 4.390 4.120 -0.001 0.000 0.345 59 V C 0.887 177.002 176.094 0.035 0.000 1.397 59 V CA 0.377 62.666 62.300 -0.018 0.000 1.165 59 V CB -0.547 31.268 31.823 -0.014 0.000 1.153 59 V HN 0.199 nan 8.190 nan 0.000 0.495 60 D N 2.277 122.725 120.400 0.081 0.000 2.144 60 D HA -0.004 4.635 4.640 -0.001 0.000 0.199 60 D C 1.582 177.930 176.300 0.081 0.000 0.984 60 D CA 1.782 55.870 54.000 0.146 0.000 0.834 60 D CB 0.024 40.959 40.800 0.226 0.000 0.955 60 D HN 0.720 nan 8.370 nan 0.000 0.465 61 R N 1.384 121.906 120.500 0.037 0.000 2.543 61 R HA 0.130 4.469 4.340 -0.001 0.000 0.277 61 R C 0.390 176.687 176.300 -0.004 0.000 1.074 61 R CA -0.139 55.958 56.100 -0.005 0.000 1.076 61 R CB -0.530 29.727 30.300 -0.072 0.000 0.993 61 R HN -0.045 nan 8.270 nan 0.000 0.459 62 E N 1.694 121.891 120.200 -0.005 0.000 2.515 62 E HA 0.218 4.568 4.350 -0.001 0.000 0.315 62 E C -0.666 175.932 176.600 -0.002 0.000 1.523 62 E CA 0.136 56.540 56.400 0.006 0.000 1.704 62 E CB -0.646 29.059 29.700 0.009 0.000 1.395 62 E HN 0.544 nan 8.360 nan 0.000 0.490 63 L N -0.165 121.056 121.223 -0.004 0.000 2.358 63 L HA 0.473 4.812 4.340 -0.001 0.000 0.268 63 L C 0.827 177.737 176.870 0.065 0.000 1.032 63 L CA -0.957 53.888 54.840 0.009 0.000 0.805 63 L CB 1.601 43.636 42.059 -0.039 0.000 1.253 63 L HN 0.067 nan 8.230 nan 0.000 0.452 64 T N 0.587 115.197 114.554 0.093 0.000 2.788 64 T HA 0.593 4.943 4.350 -0.001 0.000 0.280 64 T C -0.325 174.542 174.700 0.279 0.000 0.984 64 T CA -0.446 61.742 62.100 0.146 0.000 0.972 64 T CB 1.000 69.928 68.868 0.100 0.000 1.039 64 T HN 0.721 nan 8.240 nan 0.000 0.530 65 R N -1.614 118.944 120.500 0.098 0.000 2.753 65 R HA 0.605 4.945 4.340 -0.001 0.000 0.272 65 R C -2.417 173.812 176.300 -0.117 0.000 1.034 65 R CA -0.913 55.095 56.100 -0.154 0.000 0.869 65 R CB 0.515 30.431 30.300 -0.639 0.000 1.264 65 R HN 0.376 nan 8.270 nan 0.000 0.481 66 V N 1.678 121.522 119.914 -0.117 0.000 2.513 66 V HA 0.548 4.667 4.120 -0.001 0.000 0.299 66 V C -0.589 175.436 176.094 -0.115 0.000 1.035 66 V CA -0.716 61.536 62.300 -0.080 0.000 0.889 66 V CB 1.942 33.739 31.823 -0.044 0.000 0.988 66 V HN 0.540 nan 8.190 nan 0.000 0.440 67 V N 5.419 125.265 119.914 -0.115 0.000 2.378 67 V HA 0.521 4.640 4.120 -0.001 0.000 0.288 67 V C -0.102 175.922 176.094 -0.117 0.000 1.016 67 V CA -0.628 61.551 62.300 -0.202 0.000 0.840 67 V CB 1.651 33.327 31.823 -0.246 0.000 0.994 67 V HN 0.730 nan 8.190 nan 0.000 0.431 68 V N 1.703 121.538 119.914 -0.133 0.000 2.834 68 V HA 0.991 5.110 4.120 -0.001 0.000 0.313 68 V C 1.003 177.069 176.094 -0.048 0.000 1.060 68 V CA 0.153 62.438 62.300 -0.027 0.000 0.989 68 V CB 1.122 32.943 31.823 -0.004 0.000 1.041 68 V HN 1.573 nan 8.190 nan 0.000 0.459 69 G N 1.252 110.090 108.800 0.063 0.000 2.179 69 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.257 69 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.257 69 G C -0.048 174.873 174.900 0.035 0.000 1.010 69 G CA 0.627 45.767 45.100 0.068 0.000 0.736 69 G HN 1.382 nan 8.290 nan 0.000 0.513 70 E N -0.949 119.323 120.200 0.120 0.000 2.266 70 E HA 0.669 5.018 4.350 -0.001 0.000 0.277 70 E C 0.743 177.613 176.600 0.450 0.000 1.018 70 E CA -0.658 55.833 56.400 0.151 0.000 0.840 70 E CB 0.892 30.581 29.700 -0.019 0.000 1.082 70 E HN 0.418 nan 8.360 nan 0.000 0.395 71 H N 2.498 121.737 119.070 0.283 0.000 2.312 71 H HA 0.338 4.893 4.556 -0.001 0.000 0.215 71 H C -0.560 175.032 175.328 0.441 0.000 0.870 71 H CA -0.028 56.241 56.048 0.368 0.000 0.982 71 H CB 0.536 30.397 29.762 0.165 0.000 1.330 71 H HN 0.375 nan 8.280 nan 0.000 0.399 72 N N 1.182 120.016 118.700 0.222 0.000 2.443 72 N HA 0.122 4.861 4.740 -0.001 0.000 0.269 72 N C 0.399 175.919 175.510 0.017 0.000 0.985 72 N CA -0.142 52.981 53.050 0.123 0.000 0.921 72 N CB 1.341 39.907 38.487 0.131 0.000 1.195 72 N HN 0.382 nan 8.380 nan 0.000 0.492 73 L N 2.342 123.508 121.223 -0.095 0.000 2.362 73 L HA 0.023 4.363 4.340 -0.001 0.000 0.219 73 L C 1.121 177.944 176.870 -0.079 0.000 1.134 73 L CA 0.735 55.447 54.840 -0.213 0.000 0.807 73 L CB -0.036 41.816 42.059 -0.346 0.000 0.927 73 L HN 0.510 nan 8.230 nan 0.000 0.447 74 N N -0.288 118.397 118.700 -0.025 0.000 2.187 74 N HA 0.059 4.798 4.740 -0.001 0.000 0.212 74 N C -0.054 175.465 175.510 0.015 0.000 1.152 74 N CA 0.041 53.090 53.050 -0.002 0.000 0.872 74 N CB 0.910 39.401 38.487 0.007 0.000 1.025 74 N HN 0.484 nan 8.380 nan 0.000 0.514 75 Q N -0.071 119.743 119.800 0.024 0.000 2.482 75 Q HA 0.268 4.607 4.340 -0.001 0.000 0.286 75 Q C -1.649 174.374 176.000 0.038 0.000 1.007 75 Q CA -0.877 54.945 55.803 0.032 0.000 0.801 75 Q CB 1.201 29.963 28.738 0.039 0.000 1.455 75 Q HN -0.207 nan 8.270 nan 0.000 0.398 76 N N 1.479 120.199 118.700 0.033 0.000 2.442 76 N HA 0.102 4.841 4.740 -0.001 0.000 0.265 76 N C -0.318 175.203 175.510 0.019 0.000 1.138 76 N CA 0.188 53.258 53.050 0.034 0.000 0.956 76 N CB 0.568 39.071 38.487 0.028 0.000 1.067 76 N HN 0.638 nan 8.380 nan 0.000 0.474 77 N N 2.703 121.407 118.700 0.005 0.000 2.392 77 N HA 0.072 4.812 4.740 -0.001 0.000 0.177 77 N C 0.612 176.069 175.510 -0.088 0.000 1.066 77 N CA 0.757 53.789 53.050 -0.029 0.000 0.895 77 N CB 0.213 38.686 38.487 -0.024 0.000 0.988 77 N HN 0.782 nan 8.380 nan 0.000 0.457 78 G N 0.931 109.690 108.800 -0.069 0.000 2.148 78 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.254 78 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.254 78 G C 0.759 175.574 174.900 -0.142 0.000 0.981 78 G CA 1.207 46.258 45.100 -0.081 0.000 0.670 78 G HN 0.483 nan 8.290 nan 0.000 0.528 79 T N -3.064 111.374 114.554 -0.194 0.000 3.041 79 T HA 0.426 4.776 4.350 -0.001 0.000 0.276 79 T C 0.399 174.987 174.700 -0.187 0.000 0.948 79 T CA 0.582 62.521 62.100 -0.268 0.000 0.885 79 T CB 0.826 69.324 68.868 -0.616 0.000 1.175 79 T HN 0.314 nan 8.240 nan 0.000 0.529 80 E N 2.102 122.183 120.200 -0.199 0.000 2.383 80 E HA 0.457 4.807 4.350 -0.001 0.000 0.264 80 E C -0.340 176.031 176.600 -0.380 0.000 1.050 80 E CA 0.091 56.283 56.400 -0.347 0.000 0.896 80 E CB 0.519 29.891 29.700 -0.546 0.000 0.982 80 E HN 0.477 nan 8.360 nan 0.000 0.424 81 Q N 1.588 121.132 119.800 -0.427 0.000 2.340 81 Q HA 0.413 4.752 4.340 -0.001 0.000 0.268 81 Q C -1.277 174.445 176.000 -0.464 0.000 1.031 81 Q CA -0.675 54.934 55.803 -0.323 0.000 0.804 81 Q CB 1.558 30.214 28.738 -0.136 0.000 1.286 81 Q HN 0.501 nan 8.270 nan 0.000 0.448 82 Y N 0.553 120.785 120.300 -0.114 0.000 2.352 82 Y HA 0.626 5.175 4.550 -0.001 0.000 0.339 82 Y C -0.341 175.461 175.900 -0.163 0.000 0.992 82 Y CA -0.944 57.046 58.100 -0.182 0.000 1.100 82 Y CB 1.854 40.171 38.460 -0.239 0.000 1.192 82 Y HN 0.350 nan 8.280 nan 0.000 0.458 83 V N 2.730 122.612 119.914 -0.054 0.000 2.808 83 V HA 0.794 4.914 4.120 -0.001 0.000 0.308 83 V C -0.096 175.943 176.094 -0.092 0.000 1.099 83 V CA -0.546 61.715 62.300 -0.065 0.000 0.920 83 V CB 1.818 33.603 31.823 -0.064 0.000 1.014 83 V HN 0.904 nan 8.190 nan 0.000 0.425 84 G N 4.024 112.782 108.800 -0.070 0.000 2.539 84 G HA2 0.478 4.437 3.960 -0.001 0.000 0.258 84 G HA3 0.478 4.437 3.960 -0.001 0.000 0.258 84 G C -0.544 174.327 174.900 -0.049 0.000 1.202 84 G CA -0.350 44.720 45.100 -0.049 0.000 0.851 84 G HN 0.881 nan 8.290 nan 0.000 0.556 85 V N 1.230 121.131 119.914 -0.022 0.000 2.385 85 V HA 0.154 4.273 4.120 -0.001 0.000 0.269 85 V C 1.131 177.204 176.094 -0.035 0.000 1.043 85 V CA -0.067 62.212 62.300 -0.034 0.000 0.906 85 V CB 1.160 32.983 31.823 0.001 0.000 0.995 85 V HN 0.997 nan 8.190 nan 0.000 0.467 86 Q N 4.171 123.922 119.800 -0.083 0.000 2.297 86 Q HA 0.175 4.514 4.340 -0.001 0.000 0.203 86 Q C 0.714 176.674 176.000 -0.066 0.000 0.931 86 Q CA 0.778 56.534 55.803 -0.078 0.000 0.885 86 Q CB 0.539 29.205 28.738 -0.120 0.000 0.991 86 Q HN 0.681 nan 8.270 nan 0.000 0.498 87 K N 0.253 120.601 120.400 -0.087 0.000 2.542 87 K HA 0.432 4.751 4.320 -0.001 0.000 0.259 87 K C -1.795 174.812 176.600 0.012 0.000 0.932 87 K CA -0.477 55.790 56.287 -0.034 0.000 0.820 87 K CB 1.583 34.057 32.500 -0.044 0.000 1.345 87 K HN 0.047 nan 8.250 nan 0.000 0.432 88 I N 3.842 124.451 120.570 0.064 0.000 2.436 88 I HA 0.319 4.488 4.170 -0.001 0.000 0.289 88 I C -0.846 175.358 176.117 0.145 0.000 1.010 88 I CA -1.182 60.180 61.300 0.104 0.000 1.098 88 I CB 2.060 40.108 38.000 0.080 0.000 1.266 88 I HN 0.220 nan 8.210 nan 0.000 0.434 89 V N 7.306 127.343 119.914 0.205 0.000 2.304 89 V HA 0.304 4.424 4.120 -0.001 0.000 0.278 89 V C 0.123 176.401 176.094 0.306 0.000 1.018 89 V CA -0.645 61.792 62.300 0.229 0.000 0.814 89 V CB 1.534 33.477 31.823 0.199 0.000 1.021 89 V HN 0.394 nan 8.190 nan 0.000 0.440 90 V N 3.921 123.988 119.914 0.255 0.000 2.686 90 V HA 0.270 4.390 4.120 -0.001 0.000 0.295 90 V C 0.623 176.887 176.094 0.284 0.000 1.057 90 V CA -0.667 61.766 62.300 0.222 0.000 1.012 90 V CB 1.320 33.241 31.823 0.165 0.000 1.006 90 V HN 0.814 nan 8.190 nan 0.000 0.477 91 H N 7.265 126.328 119.070 -0.011 0.000 3.034 91 H HA 0.037 4.592 4.556 -0.001 0.000 0.324 91 H C -1.630 173.709 175.328 0.019 0.000 1.015 91 H CA -1.099 54.796 56.048 -0.256 0.000 1.429 91 H CB 1.637 31.023 29.762 -0.626 0.000 1.429 91 H HN 0.379 nan 8.280 nan 0.000 0.585 92 P HA -0.110 nan 4.420 nan 0.000 0.230 92 P C 0.750 178.202 177.300 0.252 0.000 1.158 92 P CA 1.243 64.385 63.100 0.070 0.000 0.769 92 P CB -0.084 31.577 31.700 -0.065 0.000 0.807 93 Y N -2.483 117.900 120.300 0.139 0.000 2.466 93 Y HA 0.059 4.608 4.550 -0.001 0.000 0.272 93 Y C 1.314 177.131 175.900 -0.138 0.000 1.169 93 Y CA -1.036 56.904 58.100 -0.266 0.000 1.285 93 Y CB 0.186 38.006 38.460 -1.067 0.000 1.078 93 Y HN -0.005 nan 8.280 nan 0.000 0.523 94 W N 3.243 124.598 121.300 0.092 0.000 2.295 94 W HA -0.039 4.620 4.660 -0.002 0.000 0.335 94 W C -0.802 175.750 176.519 0.055 0.000 1.351 94 W CA 0.429 57.832 57.345 0.096 0.000 1.273 94 W CB 0.548 30.064 29.460 0.093 0.000 1.214 94 W HN 0.076 nan 8.180 nan 0.000 0.563 95 N N 3.855 121.974 118.700 -0.969 0.000 2.461 95 N HA 0.140 4.880 4.740 -0.001 0.000 0.284 95 N C 0.378 175.058 175.510 -1.384 0.000 1.049 95 N CA -0.327 52.175 53.050 -0.913 0.000 0.889 95 N CB 1.549 39.752 38.487 -0.473 0.000 1.365 95 N HN 0.334 nan 8.380 nan 0.000 0.499 96 T N 0.874 114.812 114.554 -1.026 0.000 2.929 96 T HA -0.077 4.272 4.350 -0.001 0.000 0.271 96 T C 0.377 174.860 174.700 -0.363 0.000 1.085 96 T CA 1.075 62.832 62.100 -0.572 0.000 1.125 96 T CB 0.022 68.862 68.868 -0.048 0.000 0.874 96 T HN 0.492 nan 8.240 nan 0.000 0.494 97 D N 0.715 120.911 120.400 -0.341 0.000 2.349 97 D HA 0.151 4.791 4.640 -0.001 0.000 0.224 97 D C 0.529 176.686 176.300 -0.238 0.000 1.029 97 D CA 0.450 54.317 54.000 -0.222 0.000 0.879 97 D CB 0.218 40.916 40.800 -0.170 0.000 0.906 97 D HN 0.361 nan 8.370 nan 0.000 0.528 98 D N -2.104 118.091 120.400 -0.341 0.000 2.921 98 D HA 0.525 5.164 4.640 -0.001 0.000 0.329 98 D C -0.042 176.086 176.300 -0.287 0.000 1.293 98 D CA 0.309 54.142 54.000 -0.278 0.000 0.964 98 D CB 0.969 41.626 40.800 -0.238 0.000 1.435 98 D HN -0.157 nan 8.370 nan 0.000 0.548 99 A N -1.254 121.547 122.820 -0.031 0.000 3.612 99 A HA 0.307 4.627 4.320 -0.001 0.000 0.226 99 A C 1.467 179.092 177.584 0.068 0.000 0.966 99 A CA 1.356 53.413 52.037 0.033 0.000 1.801 99 A CB -2.233 16.790 19.000 0.038 0.000 0.830 99 A HN 2.024 nan 8.150 nan 0.000 0.752 100 G N -2.476 106.388 108.800 0.106 0.000 2.512 100 G HA2 0.203 4.163 3.960 -0.001 0.000 0.210 100 G HA3 0.203 4.163 3.960 -0.001 0.000 0.210 100 G C 0.407 175.428 174.900 0.201 0.000 1.295 100 G CA 0.610 45.732 45.100 0.037 0.000 0.934 100 G HN 1.914 nan 8.290 nan 0.000 0.554 101 Y N -1.416 118.939 120.300 0.092 0.000 4.490 101 Y HA -0.178 4.371 4.550 -0.001 0.000 0.233 101 Y C 0.920 176.753 175.900 -0.111 0.000 1.101 101 Y CA 1.031 59.049 58.100 -0.138 0.000 2.010 101 Y CB -1.397 37.036 38.460 -0.044 0.000 1.622 101 Y HN 0.705 nan 8.280 nan 0.000 0.675 102 D N 1.870 122.244 120.400 -0.043 0.000 2.608 102 D HA 0.435 5.075 4.640 -0.001 0.000 0.224 102 D C -0.154 175.895 176.300 -0.419 0.000 1.123 102 D CA 0.503 54.291 54.000 -0.354 0.000 1.030 102 D CB -0.314 40.414 40.800 -0.121 0.000 1.093 102 D HN 0.453 nan 8.370 nan 0.000 0.497 103 I N 0.651 120.933 120.570 -0.480 0.000 2.775 103 I HA 0.634 4.803 4.170 -0.001 0.000 0.295 103 I C -1.919 174.061 176.117 -0.227 0.000 1.287 103 I CA -0.557 60.520 61.300 -0.372 0.000 1.029 103 I CB 1.737 39.413 38.000 -0.539 0.000 1.282 103 I HN 0.203 nan 8.210 nan 0.000 0.426 104 A N 7.084 129.890 122.820 -0.022 0.000 2.594 104 A HA 0.809 5.128 4.320 -0.001 0.000 0.295 104 A C -2.135 175.593 177.584 0.240 0.000 1.071 104 A CA -0.540 51.594 52.037 0.162 0.000 0.685 104 A CB 1.752 20.761 19.000 0.016 0.000 1.285 104 A HN 0.613 nan 8.150 nan 0.000 0.405 105 L N 1.556 122.964 121.223 0.307 0.000 2.346 105 L HA 0.589 4.928 4.340 -0.001 0.000 0.276 105 L C -1.020 176.062 176.870 0.354 0.000 1.006 105 L CA -0.532 54.477 54.840 0.283 0.000 0.817 105 L CB 1.688 43.817 42.059 0.116 0.000 1.272 105 L HN 0.604 nan 8.230 nan 0.000 0.421 106 L N 3.609 125.028 121.223 0.326 0.000 2.305 106 L HA 0.542 4.882 4.340 -0.001 0.000 0.284 106 L C -0.078 176.766 176.870 -0.043 0.000 1.013 106 L CA -0.534 54.394 54.840 0.146 0.000 0.819 106 L CB 1.771 43.872 42.059 0.069 0.000 1.227 106 L HN 0.573 nan 8.230 nan 0.000 0.417 107 R N 3.731 123.960 120.500 -0.451 0.000 2.265 107 R HA 0.505 4.844 4.340 -0.001 0.000 0.314 107 R C -0.731 175.272 176.300 -0.495 0.000 1.053 107 R CA -0.484 54.987 56.100 -1.048 0.000 0.931 107 R CB 0.649 30.124 30.300 -1.375 0.000 1.024 107 R HN 0.593 nan 8.270 nan 0.000 0.457 108 L N 3.697 124.665 121.223 -0.425 0.000 2.418 108 L HA 0.266 4.605 4.340 -0.001 0.000 0.265 108 L C 1.442 178.189 176.870 -0.206 0.000 1.143 108 L CA -0.365 54.337 54.840 -0.231 0.000 0.809 108 L CB 1.259 43.220 42.059 -0.164 0.000 1.124 108 L HN 0.815 nan 8.230 nan 0.000 0.456 109 A N 1.738 124.479 122.820 -0.132 0.000 2.067 109 A HA -0.020 4.299 4.320 -0.001 0.000 0.219 109 A C 0.712 178.244 177.584 -0.087 0.000 1.158 109 A CA 1.087 53.064 52.037 -0.100 0.000 0.661 109 A CB -0.077 18.885 19.000 -0.062 0.000 0.801 109 A HN 0.786 nan 8.150 nan 0.000 0.452 110 Q N -1.399 118.350 119.800 -0.085 0.000 2.421 110 Q HA 0.545 4.884 4.340 -0.001 0.000 0.280 110 Q C -0.946 175.013 176.000 -0.069 0.000 1.085 110 Q CA -0.318 55.447 55.803 -0.064 0.000 0.807 110 Q CB 2.111 30.823 28.738 -0.042 0.000 1.405 110 Q HN 0.155 nan 8.270 nan 0.000 0.419 111 S N 0.638 116.308 115.700 -0.050 0.000 2.523 111 S HA 0.435 4.904 4.470 -0.001 0.000 0.275 111 S C -0.042 174.545 174.600 -0.021 0.000 1.281 111 S CA -0.758 57.420 58.200 -0.035 0.000 1.050 111 S CB 0.417 63.606 63.200 -0.018 0.000 0.937 111 S HN 0.457 nan 8.310 nan 0.000 0.492 112 V N 2.158 122.063 119.914 -0.015 0.000 3.083 112 V HA 0.565 4.685 4.120 -0.001 0.000 0.306 112 V C 0.301 176.397 176.094 0.004 0.000 1.077 112 V CA -0.498 61.797 62.300 -0.009 0.000 1.073 112 V CB 0.759 32.577 31.823 -0.009 0.000 1.081 112 V HN 0.681 nan 8.190 nan 0.000 0.474 113 T N 4.435 118.992 114.554 0.006 0.000 2.795 113 T HA 0.587 4.936 4.350 -0.001 0.000 0.282 113 T C -0.109 174.606 174.700 0.024 0.000 0.980 113 T CA -0.295 61.813 62.100 0.014 0.000 1.012 113 T CB 0.821 69.696 68.868 0.012 0.000 0.936 113 T HN 0.608 nan 8.240 nan 0.000 0.457 114 L N 4.276 125.513 121.223 0.024 0.000 2.375 114 L HA 0.590 4.929 4.340 -0.001 0.000 0.271 114 L C 0.443 177.326 176.870 0.021 0.000 1.107 114 L CA -0.658 54.197 54.840 0.026 0.000 0.806 114 L CB 0.611 42.682 42.059 0.021 0.000 1.146 114 L HN 0.820 nan 8.230 nan 0.000 0.447 115 N N -1.375 117.335 118.700 0.016 0.000 3.441 115 N HA 0.097 4.837 4.740 -0.001 0.000 0.313 115 N C -0.126 175.330 175.510 -0.090 0.000 1.526 115 N CA -0.575 52.469 53.050 -0.010 0.000 0.871 115 N CB 0.390 38.907 38.487 0.051 0.000 1.779 115 N HN 0.210 nan 8.380 nan 0.000 0.529 116 S N -1.365 114.190 115.700 -0.241 0.000 2.440 116 S HA -0.073 4.396 4.470 -0.001 0.000 0.238 116 S C 0.578 174.851 174.600 -0.545 0.000 1.010 116 S CA 1.203 59.126 58.200 -0.463 0.000 0.972 116 S CB -0.694 62.094 63.200 -0.686 0.000 0.774 116 S HN 0.536 nan 8.310 nan 0.000 0.501 117 Y N -0.100 120.190 120.300 -0.017 0.000 2.458 117 Y HA 0.396 4.945 4.550 -0.001 0.000 0.254 117 Y C 0.204 176.119 175.900 0.024 0.000 1.120 117 Y CA -0.315 57.785 58.100 0.000 0.000 1.282 117 Y CB 0.670 39.131 38.460 0.001 0.000 1.109 117 Y HN -0.043 nan 8.280 nan 0.000 0.526 118 V N 1.920 121.904 119.914 0.116 0.000 2.462 118 V HA 0.387 4.506 4.120 -0.001 0.000 0.288 118 V C -0.796 175.333 176.094 0.059 0.000 1.020 118 V CA -0.742 61.616 62.300 0.096 0.000 0.857 118 V CB 1.294 33.168 31.823 0.086 0.000 1.013 118 V HN 0.012 nan 8.190 nan 0.000 0.431 119 Q N 3.136 122.976 119.800 0.067 0.000 2.456 119 Q HA 0.618 4.957 4.340 -0.001 0.000 0.284 119 Q C -0.963 175.085 176.000 0.080 0.000 1.061 119 Q CA -0.788 55.048 55.803 0.055 0.000 0.799 119 Q CB 3.316 32.075 28.738 0.036 0.000 1.445 119 Q HN 0.597 nan 8.270 nan 0.000 0.411 120 L N 0.709 121.976 121.223 0.073 0.000 2.426 120 L HA 0.391 4.731 4.340 -0.001 0.000 0.271 120 L C 1.046 177.978 176.870 0.103 0.000 1.169 120 L CA -0.384 54.508 54.840 0.086 0.000 0.836 120 L CB 0.248 42.350 42.059 0.072 0.000 1.112 120 L HN 0.652 nan 8.230 nan 0.000 0.465 121 G N 2.044 110.915 108.800 0.118 0.000 2.432 121 G HA2 0.377 4.337 3.960 -0.001 0.000 0.257 121 G HA3 0.377 4.337 3.960 -0.001 0.000 0.257 121 G C -0.249 174.719 174.900 0.113 0.000 1.238 121 G CA -0.459 44.725 45.100 0.141 0.000 0.838 121 G HN 0.339 nan 8.290 nan 0.000 0.547 122 V N 3.399 123.393 119.914 0.134 0.000 2.508 122 V HA 0.196 4.315 4.120 -0.001 0.000 0.281 122 V C 0.608 176.750 176.094 0.080 0.000 1.041 122 V CA -0.073 62.289 62.300 0.104 0.000 1.016 122 V CB 0.726 32.626 31.823 0.128 0.000 0.984 122 V HN 0.449 nan 8.190 nan 0.000 0.478 123 L N 7.269 128.513 121.223 0.035 0.000 2.344 123 L HA 0.561 4.900 4.340 -0.001 0.000 0.272 123 L C -1.971 174.863 176.870 -0.059 0.000 1.035 123 L CA -1.800 53.032 54.840 -0.015 0.000 0.807 123 L CB 1.929 43.982 42.059 -0.009 0.000 1.237 123 L HN 0.452 nan 8.230 nan 0.000 0.442 124 P HA 0.203 nan 4.420 nan 0.000 0.274 124 P C -0.422 176.814 177.300 -0.108 0.000 1.246 124 P CA -0.484 62.485 63.100 -0.218 0.000 0.795 124 P CB 0.421 31.752 31.700 -0.614 0.000 1.006 125 R N 1.000 121.464 120.500 -0.060 0.000 2.590 125 R HA 0.434 4.774 4.340 -0.001 0.000 0.274 125 R C 0.900 177.176 176.300 -0.039 0.000 1.061 125 R CA 0.193 56.273 56.100 -0.033 0.000 1.081 125 R CB -1.228 29.065 30.300 -0.012 0.000 0.984 125 R HN 0.764 nan 8.270 nan 0.000 0.448 126 A N 0.748 123.551 122.820 -0.027 0.000 2.584 126 A HA 0.431 4.751 4.320 -0.001 0.000 0.239 126 A C 1.883 179.449 177.584 -0.030 0.000 1.043 126 A CA 1.211 53.232 52.037 -0.027 0.000 0.756 126 A CB -0.655 18.335 19.000 -0.017 0.000 0.963 126 A HN 2.610 nan 8.150 nan 0.000 0.511 127 G N 2.027 110.803 108.800 -0.040 0.000 2.217 127 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.246 127 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.246 127 G C 0.509 175.396 174.900 -0.022 0.000 0.990 127 G CA 0.444 45.521 45.100 -0.038 0.000 0.627 127 G HN 1.297 nan 8.290 nan 0.000 0.522 128 T N 2.632 117.180 114.554 -0.010 0.000 2.902 128 T HA 0.471 4.821 4.350 -0.001 0.000 0.301 128 T C 0.385 175.117 174.700 0.054 0.000 1.012 128 T CA 0.471 62.589 62.100 0.029 0.000 1.151 128 T CB 0.963 69.865 68.868 0.057 0.000 0.946 128 T HN 0.273 nan 8.240 nan 0.000 0.542 129 I N 4.003 124.602 120.570 0.048 0.000 2.465 129 I HA 0.352 4.521 4.170 -0.001 0.000 0.291 129 I C 0.166 176.305 176.117 0.038 0.000 1.014 129 I CA -0.836 60.490 61.300 0.043 0.000 1.093 129 I CB 1.591 39.598 38.000 0.011 0.000 1.267 129 I HN 0.493 nan 8.210 nan 0.000 0.431 130 L N 4.454 125.690 121.223 0.023 0.000 2.397 130 L HA 0.448 4.788 4.340 -0.001 0.000 0.271 130 L C 0.973 177.826 176.870 -0.029 0.000 1.148 130 L CA -0.409 54.410 54.840 -0.035 0.000 0.825 130 L CB 0.995 42.988 42.059 -0.110 0.000 1.117 130 L HN 0.714 nan 8.230 nan 0.000 0.456 131 A N 2.726 125.526 122.820 -0.032 0.000 2.466 131 A HA 0.056 4.376 4.320 -0.001 0.000 0.238 131 A C 0.197 177.761 177.584 -0.033 0.000 1.074 131 A CA -0.287 51.736 52.037 -0.024 0.000 0.774 131 A CB -0.062 18.926 19.000 -0.021 0.000 1.015 131 A HN 0.817 nan 8.150 nan 0.000 0.498 132 N N 0.630 119.315 118.700 -0.026 0.000 2.353 132 N HA -0.066 4.674 4.740 -0.001 0.000 0.248 132 N C 0.584 176.073 175.510 -0.036 0.000 1.240 132 N CA 1.543 54.572 53.050 -0.034 0.000 0.862 132 N CB -0.017 38.450 38.487 -0.033 0.000 1.086 132 N HN 0.775 nan 8.380 nan 0.000 0.453 133 N N 0.107 118.780 118.700 -0.045 0.000 2.782 133 N HA -0.214 4.526 4.740 -0.001 0.000 0.251 133 N C -1.334 174.147 175.510 -0.050 0.000 1.101 133 N CA 0.990 54.015 53.050 -0.041 0.000 0.764 133 N CB -1.332 37.148 38.487 -0.012 0.000 1.122 133 N HN 0.451 nan 8.380 nan 0.000 0.561 134 S N 1.059 116.712 115.700 -0.077 0.000 2.564 134 S HA 0.300 4.770 4.470 -0.001 0.000 0.278 134 S C -2.256 172.275 174.600 -0.116 0.000 1.333 134 S CA -0.615 57.533 58.200 -0.087 0.000 1.048 134 S CB 1.058 64.185 63.200 -0.122 0.000 0.900 134 S HN 0.192 nan 8.310 nan 0.000 0.505 135 P HA 0.353 nan 4.420 nan 0.000 0.282 135 P C -1.019 176.253 177.300 -0.045 0.000 1.274 135 P CA -0.245 62.859 63.100 0.007 0.000 0.770 135 P CB 0.066 31.892 31.700 0.211 0.000 0.867 136 c N 3.576 122.030 118.600 -0.243 0.000 3.090 136 c HA 0.545 5.114 4.570 -0.001 0.000 0.305 136 c C -0.818 173.106 174.090 -0.277 0.000 1.292 136 c CA -0.497 55.754 56.329 -0.129 0.000 1.482 136 c CB 1.408 43.772 42.510 -0.243 0.000 1.897 136 c HN 0.504 nan 8.230 nan 0.000 0.469 137 Y N 0.846 121.148 120.300 0.002 0.000 2.409 137 Y HA 0.639 5.188 4.550 -0.001 0.000 0.343 137 Y C 0.198 175.980 175.900 -0.197 0.000 0.973 137 Y CA -0.497 57.548 58.100 -0.092 0.000 1.064 137 Y CB 1.267 39.611 38.460 -0.193 0.000 1.207 137 Y HN 0.635 nan 8.280 nan 0.000 0.452 138 I N 3.487 124.054 120.570 -0.005 0.000 2.472 138 I HA 0.428 4.597 4.170 -0.001 0.000 0.290 138 I C -0.333 175.726 176.117 -0.096 0.000 1.016 138 I CA -0.081 61.207 61.300 -0.021 0.000 1.348 138 I CB 0.875 38.947 38.000 0.120 0.000 1.417 138 I HN 0.787 nan 8.210 nan 0.000 0.521 139 T N 2.757 117.214 114.554 -0.162 0.000 2.907 139 T HA 0.927 5.276 4.350 -0.001 0.000 0.292 139 T C -0.373 174.218 174.700 -0.181 0.000 1.043 139 T CA -0.519 61.426 62.100 -0.258 0.000 1.003 139 T CB 1.912 70.504 68.868 -0.460 0.000 1.084 139 T HN 1.047 nan 8.240 nan 0.000 0.483 140 G N -0.104 108.525 108.800 -0.284 0.000 2.316 140 G HA2 0.350 4.309 3.960 -0.001 0.000 0.296 140 G HA3 0.350 4.309 3.960 -0.001 0.000 0.296 140 G C -1.175 173.530 174.900 -0.324 0.000 1.399 140 G CA -0.863 44.097 45.100 -0.234 0.000 0.833 140 G HN 0.676 nan 8.290 nan 0.000 0.565 141 W N 1.157 122.403 121.300 -0.089 0.000 3.102 141 W HA 0.381 5.040 4.660 -0.001 0.000 0.401 141 W C 1.146 177.580 176.519 -0.141 0.000 1.070 141 W CA -0.085 57.132 57.345 -0.213 0.000 1.921 141 W CB 0.807 29.952 29.460 -0.525 0.000 1.118 141 W HN 0.819 nan 8.180 nan 0.000 0.647 142 G N 0.969 109.866 108.800 0.163 0.000 2.683 142 G HA2 0.301 4.260 3.960 -0.001 0.000 0.260 142 G HA3 0.301 4.260 3.960 -0.001 0.000 0.260 142 G C 0.130 175.098 174.900 0.115 0.000 1.238 142 G CA -0.696 44.506 45.100 0.171 0.000 0.934 142 G HN -0.047 nan 8.290 nan 0.000 0.534 143 L N -0.279 121.011 121.223 0.112 0.000 2.543 143 L HA 0.041 4.381 4.340 -0.001 0.000 0.285 143 L C 2.000 178.910 176.870 0.067 0.000 1.236 143 L CA 0.476 55.368 54.840 0.086 0.000 0.871 143 L CB 0.409 42.518 42.059 0.082 0.000 1.121 143 L HN 0.777 nan 8.230 nan 0.000 0.501 144 T N -0.983 113.605 114.554 0.057 0.000 3.081 144 T HA 0.214 4.563 4.350 -0.001 0.000 0.250 144 T C 0.780 175.507 174.700 0.044 0.000 1.100 144 T CA -0.037 62.091 62.100 0.047 0.000 1.038 144 T CB 0.255 69.148 68.868 0.042 0.000 0.962 144 T HN 0.608 nan 8.240 nan 0.000 0.516 148 N N 0.535 119.262 118.700 0.045 0.000 2.725 148 N HA -0.158 4.582 4.740 -0.001 0.000 0.249 148 N C 0.538 176.074 175.510 0.043 0.000 1.103 148 N CA 1.463 54.539 53.050 0.043 0.000 0.707 148 N CB -0.837 37.670 38.487 0.034 0.000 1.043 148 N HN 0.917 nan 8.380 nan 0.000 0.553 149 G N -0.245 108.584 108.800 0.048 0.000 2.945 149 G HA2 0.540 4.499 3.960 -0.001 0.000 0.156 149 G HA3 0.540 4.499 3.960 -0.001 0.000 0.156 149 G C -0.009 174.924 174.900 0.055 0.000 1.375 149 G CA -0.024 45.105 45.100 0.047 0.000 1.039 149 G HN 0.319 nan 8.290 nan 0.000 0.586 150 Q N -1.069 118.764 119.800 0.056 0.000 2.433 150 Q HA 0.629 4.968 4.340 -0.001 0.000 0.279 150 Q C -0.868 175.175 176.000 0.070 0.000 1.105 150 Q CA -0.912 54.928 55.803 0.062 0.000 0.815 150 Q CB 1.903 30.672 28.738 0.051 0.000 1.403 150 Q HN 0.358 nan 8.270 nan 0.000 0.435 151 L N 1.366 122.637 121.223 0.080 0.000 2.483 151 L HA 0.295 4.634 4.340 -0.001 0.000 0.275 151 L C 0.486 177.401 176.870 0.075 0.000 1.220 151 L CA -0.236 54.656 54.840 0.086 0.000 0.833 151 L CB 0.277 42.383 42.059 0.078 0.000 1.102 151 L HN 0.856 nan 8.230 nan 0.000 0.490 152 A N 2.271 125.146 122.820 0.091 0.000 2.445 152 A HA 0.132 4.452 4.320 -0.001 0.000 0.242 152 A C 0.866 178.534 177.584 0.139 0.000 1.075 152 A CA -0.165 51.930 52.037 0.097 0.000 0.777 152 A CB 0.488 19.530 19.000 0.071 0.000 1.013 152 A HN 0.905 nan 8.150 nan 0.000 0.493 153 Q N 0.257 120.118 119.800 0.102 0.000 2.033 153 Q HA -0.031 4.308 4.340 -0.001 0.000 0.196 153 Q C 0.763 176.869 176.000 0.177 0.000 0.970 153 Q CA 1.583 57.448 55.803 0.103 0.000 0.828 153 Q CB -0.360 28.414 28.738 0.060 0.000 0.895 153 Q HN 0.945 nan 8.270 nan 0.000 0.440 154 T N -0.865 113.738 114.554 0.081 0.000 2.907 154 T HA 0.418 4.768 4.350 -0.001 0.000 0.284 154 T C -0.053 174.487 174.700 -0.268 0.000 1.004 154 T CA -0.910 61.133 62.100 -0.096 0.000 1.063 154 T CB 1.330 70.114 68.868 -0.140 0.000 0.992 154 T HN 0.028 nan 8.240 nan 0.000 0.483 155 L N 2.659 123.508 121.223 -0.624 0.000 2.578 155 L HA 0.168 4.508 4.340 -0.001 0.000 0.279 155 L C 0.116 176.721 176.870 -0.441 0.000 1.227 155 L CA 0.879 55.149 54.840 -0.950 0.000 0.900 155 L CB -0.098 41.469 42.059 -0.820 0.000 1.144 155 L HN 0.646 nan 8.230 nan 0.000 0.496 156 Q N 4.519 124.084 119.800 -0.392 0.000 2.297 156 Q HA 0.468 4.807 4.340 -0.001 0.000 0.268 156 Q C -1.081 174.840 176.000 -0.131 0.000 1.045 156 Q CA -0.602 55.103 55.803 -0.163 0.000 0.861 156 Q CB 2.070 30.748 28.738 -0.100 0.000 1.344 156 Q HN 0.759 nan 8.270 nan 0.000 0.452 157 Q N -0.791 118.998 119.800 -0.019 0.000 2.389 157 Q HA 0.889 5.228 4.340 -0.001 0.000 0.277 157 Q C -1.693 174.400 176.000 0.154 0.000 1.082 157 Q CA -1.125 54.689 55.803 0.019 0.000 0.810 157 Q CB 2.298 31.062 28.738 0.043 0.000 1.374 157 Q HN 0.535 nan 8.270 nan 0.000 0.422 158 A N 1.615 124.566 122.820 0.218 0.000 2.486 158 A HA 0.502 4.822 4.320 -0.001 0.000 0.300 158 A C -2.124 175.586 177.584 0.211 0.000 1.048 158 A CA -0.668 51.513 52.037 0.239 0.000 0.696 158 A CB 1.359 20.432 19.000 0.122 0.000 1.278 158 A HN 0.715 nan 8.150 nan 0.000 0.405 159 Y N 2.587 122.861 120.300 -0.044 0.000 2.436 159 Y HA 0.571 5.121 4.550 -0.001 0.000 0.343 159 Y C -0.791 174.991 175.900 -0.195 0.000 1.008 159 Y CA -0.365 57.484 58.100 -0.420 0.000 1.241 159 Y CB 0.384 38.631 38.460 -0.356 0.000 1.153 159 Y HN 0.474 nan 8.280 nan 0.000 0.521 160 L N 10.031 130.858 121.223 -0.659 0.000 2.427 160 L HA 0.392 4.731 4.340 -0.001 0.000 0.264 160 L C -2.568 173.961 176.870 -0.570 0.000 0.989 160 L CA -2.144 52.434 54.840 -0.436 0.000 0.865 160 L CB 1.613 43.573 42.059 -0.165 0.000 1.209 160 L HN 0.529 nan 8.230 nan 0.000 0.430 161 P HA 0.082 nan 4.420 nan 0.000 0.271 161 P C 0.143 177.319 177.300 -0.207 0.000 1.216 161 P CA -0.168 62.694 63.100 -0.398 0.000 0.776 161 P CB 0.630 32.180 31.700 -0.250 0.000 0.881 162 T N -0.395 114.055 114.554 -0.173 0.000 2.903 162 T HA 0.220 4.570 4.350 -0.001 0.000 0.314 162 T C 0.029 174.694 174.700 -0.058 0.000 1.078 162 T CA -0.365 61.672 62.100 -0.106 0.000 1.114 162 T CB -0.015 68.788 68.868 -0.108 0.000 0.987 162 T HN 0.094 nan 8.240 nan 0.000 0.548 163 V N 3.945 123.844 119.914 -0.026 0.000 2.407 163 V HA 0.319 4.438 4.120 -0.001 0.000 0.291 163 V C 0.129 176.197 176.094 -0.044 0.000 1.018 163 V CA -1.098 61.176 62.300 -0.043 0.000 0.842 163 V CB 1.047 32.861 31.823 -0.014 0.000 0.996 163 V HN 1.155 nan 8.190 nan 0.000 0.426 164 D N 2.941 123.308 120.400 -0.056 0.000 2.363 164 D HA -0.074 4.565 4.640 -0.001 0.000 0.240 164 D C 1.100 177.402 176.300 0.003 0.000 1.236 164 D CA -0.152 53.843 54.000 -0.009 0.000 0.927 164 D CB 0.656 41.455 40.800 -0.002 0.000 1.150 164 D HN 0.461 nan 8.370 nan 0.000 0.458 165 Y N 0.815 121.091 120.300 -0.040 0.000 2.151 165 Y HA -0.216 4.334 4.550 -0.001 0.000 0.284 165 Y C 2.448 178.327 175.900 -0.034 0.000 1.166 165 Y CA 2.751 60.835 58.100 -0.027 0.000 1.163 165 Y CB -0.630 37.820 38.460 -0.016 0.000 0.974 165 Y HN 0.489 nan 8.280 nan 0.000 0.511 166 A N 0.064 122.836 122.820 -0.081 0.000 1.933 166 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 166 A C 2.276 179.717 177.584 -0.239 0.000 1.175 166 A CA 2.041 53.983 52.037 -0.158 0.000 0.628 166 A CB -0.978 18.003 19.000 -0.032 0.000 0.814 166 A HN 0.591 nan 8.150 nan 0.000 0.444 167 I N -1.706 118.713 120.570 -0.252 0.000 2.339 167 I HA -0.176 3.994 4.170 -0.001 0.000 0.245 167 I C 2.555 178.355 176.117 -0.529 0.000 1.096 167 I CA 0.709 61.770 61.300 -0.397 0.000 1.408 167 I CB -0.355 37.374 38.000 -0.452 0.000 1.092 167 I HN 0.464 nan 8.210 nan 0.000 0.423 168 c N 1.072 119.450 118.600 -0.371 0.000 2.422 168 c HA -0.084 4.485 4.570 -0.001 0.000 0.279 168 c C 2.326 176.408 174.090 -0.013 0.000 1.305 168 c CA 1.245 57.486 56.329 -0.147 0.000 1.757 168 c CB -1.095 41.417 42.510 0.004 0.000 1.962 168 c HN 0.563 nan 8.230 nan 0.000 0.499 169 S N 0.534 116.085 115.700 -0.248 0.000 3.812 169 S HA 0.225 4.695 4.470 -0.001 0.000 0.195 169 S C 1.035 175.568 174.600 -0.112 0.000 1.460 169 S CA 0.677 58.744 58.200 -0.222 0.000 1.052 169 S CB -0.310 62.490 63.200 -0.666 0.000 1.385 169 S HN 0.985 nan 8.310 nan 0.000 0.490 170 S N 0.073 115.809 115.700 0.061 0.000 2.530 170 S HA -0.351 4.118 4.470 -0.001 0.000 0.335 170 S C 0.657 175.159 174.600 -0.163 0.000 1.182 170 S CA 1.805 59.978 58.200 -0.045 0.000 1.161 170 S CB -1.453 61.711 63.200 -0.061 0.000 0.578 170 S HN 0.790 nan 8.310 nan 0.000 0.535 171 Y N -1.097 119.145 120.300 -0.097 0.000 2.955 171 Y HA 0.497 5.046 4.550 -0.001 0.000 0.238 171 Y C 1.811 177.590 175.900 -0.202 0.000 0.940 171 Y CA -0.111 57.901 58.100 -0.146 0.000 1.389 171 Y CB -0.587 37.863 38.460 -0.016 0.000 1.100 171 Y HN 0.203 nan 8.280 nan 0.000 0.558 172 W N 0.401 121.819 121.300 0.197 0.000 3.177 172 W HA 0.363 5.022 4.660 -0.001 0.000 0.309 172 W C 1.184 177.750 176.519 0.079 0.000 1.224 172 W CA 0.693 58.114 57.345 0.126 0.000 1.718 172 W CB -0.055 29.496 29.460 0.151 0.000 1.078 172 W HN 0.655 nan 8.180 nan 0.000 0.618 173 G N 1.370 110.316 108.800 0.242 0.000 2.582 173 G HA2 -0.460 3.500 3.960 -0.001 0.000 0.288 173 G HA3 -0.460 3.500 3.960 -0.001 0.000 0.288 173 G C 1.172 176.156 174.900 0.139 0.000 1.247 173 G CA 1.162 46.346 45.100 0.141 0.000 0.972 173 G HN 0.427 nan 8.290 nan 0.000 0.557 174 S N -1.216 114.555 115.700 0.118 0.000 2.515 174 S HA 0.022 4.491 4.470 -0.001 0.000 0.231 174 S C 2.076 176.753 174.600 0.127 0.000 0.987 174 S CA 2.107 60.372 58.200 0.108 0.000 0.936 174 S CB -0.333 62.914 63.200 0.078 0.000 0.766 174 S HN 0.975 nan 8.310 nan 0.000 0.528 175 T N 1.872 116.530 114.554 0.174 0.000 2.867 175 T HA 0.080 4.429 4.350 -0.001 0.000 0.268 175 T C 0.715 175.498 174.700 0.138 0.000 1.057 175 T CA 0.756 62.948 62.100 0.153 0.000 1.136 175 T CB -0.251 68.792 68.868 0.291 0.000 0.874 175 T HN 0.272 nan 8.240 nan 0.000 0.466 176 V N 2.694 122.714 119.914 0.176 0.000 2.546 176 V HA 0.295 4.414 4.120 -0.001 0.000 0.284 176 V C 0.108 176.341 176.094 0.231 0.000 1.050 176 V CA -0.437 61.949 62.300 0.143 0.000 0.981 176 V CB 1.287 33.170 31.823 0.099 0.000 0.990 176 V HN 0.168 nan 8.190 nan 0.000 0.474 177 K N 2.989 123.506 120.400 0.196 0.000 2.295 177 K HA 0.379 4.698 4.320 -0.001 0.000 0.239 177 K C 0.644 177.302 176.600 0.096 0.000 0.991 177 K CA -0.975 55.412 56.287 0.167 0.000 0.845 177 K CB 0.927 33.447 32.500 0.033 0.000 1.197 177 K HN 0.418 nan 8.250 nan 0.000 0.441 178 N N 0.435 119.029 118.700 -0.178 0.000 2.519 178 N HA -0.132 4.607 4.740 -0.001 0.000 0.186 178 N C 0.775 176.195 175.510 -0.150 0.000 1.062 178 N CA 1.034 53.898 53.050 -0.310 0.000 0.910 178 N CB 0.098 38.286 38.487 -0.499 0.000 0.958 178 N HN 0.534 nan 8.380 nan 0.000 0.445 179 S N -1.329 114.299 115.700 -0.121 0.000 2.701 179 S HA 0.197 4.666 4.470 -0.001 0.000 0.220 179 S C 0.428 175.029 174.600 0.002 0.000 0.954 179 S CA -0.187 57.948 58.200 -0.108 0.000 0.936 179 S CB -0.235 62.853 63.200 -0.187 0.000 0.777 179 S HN 0.123 nan 8.310 nan 0.000 0.518 180 M N 0.873 120.486 119.600 0.021 0.000 2.644 180 M HA 0.548 5.028 4.480 -0.001 0.000 0.304 180 M C -1.313 175.027 176.300 0.066 0.000 1.215 180 M CA -0.815 54.514 55.300 0.048 0.000 0.871 180 M CB 2.521 35.131 32.600 0.015 0.000 1.740 180 M HN -0.137 nan 8.290 nan 0.000 0.464 181 V N 0.751 120.722 119.914 0.094 0.000 2.459 181 V HA 0.426 4.545 4.120 -0.001 0.000 0.295 181 V C -0.766 175.423 176.094 0.158 0.000 1.029 181 V CA -0.764 61.594 62.300 0.097 0.000 0.874 181 V CB 1.661 33.511 31.823 0.045 0.000 0.985 181 V HN 0.948 nan 8.190 nan 0.000 0.438 182 c N 3.837 122.501 118.600 0.108 0.000 2.358 182 c HA 0.952 5.521 4.570 -0.001 0.000 0.342 182 c C 0.497 174.676 174.090 0.147 0.000 1.234 182 c CA -0.447 55.966 56.329 0.141 0.000 1.969 182 c CB 0.623 43.206 42.510 0.121 0.000 2.346 182 c HN 1.056 nan 8.230 nan 0.000 0.525 183 A N 2.212 125.175 122.820 0.238 0.000 2.547 183 A HA 0.894 5.214 4.320 -0.001 0.000 0.297 183 A C 0.038 177.702 177.584 0.133 0.000 1.056 183 A CA 0.492 52.594 52.037 0.109 0.000 0.688 183 A CB 0.896 19.870 19.000 -0.043 0.000 1.282 183 A HN 2.395 nan 8.150 nan 0.000 0.400 184 G N 0.949 109.773 108.800 0.040 0.000 2.578 184 G HA2 0.440 4.399 3.960 -0.001 0.000 0.232 184 G HA3 0.440 4.399 3.960 -0.001 0.000 0.232 184 G C 1.394 176.350 174.900 0.093 0.000 1.176 184 G CA 1.404 46.531 45.100 0.044 0.000 0.968 184 G HN 2.866 nan 8.290 nan 0.000 0.583 185 G N -0.284 108.572 108.800 0.095 0.000 2.136 185 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.242 185 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.242 185 G C 0.834 175.752 174.900 0.030 0.000 0.989 185 G CA 1.469 46.615 45.100 0.076 0.000 0.682 185 G HN 2.218 nan 8.290 nan 0.000 0.522 186 D N -0.023 120.396 120.400 0.032 0.000 2.363 186 D HA 0.321 4.960 4.640 -0.001 0.000 0.220 186 D C 1.789 178.093 176.300 0.006 0.000 0.994 186 D CA 0.914 54.927 54.000 0.022 0.000 0.890 186 D CB -0.621 40.200 40.800 0.035 0.000 0.906 186 D HN 1.663 nan 8.370 nan 0.000 0.530 187 G N 0.723 109.524 108.800 0.001 0.000 2.130 187 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.216 187 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.216 187 G C 0.051 174.956 174.900 0.008 0.000 0.999 187 G CA -0.175 44.921 45.100 -0.008 0.000 0.686 187 G HN 0.435 nan 8.290 nan 0.000 0.515 188 R N 0.312 120.839 120.500 0.046 0.000 2.465 188 R HA 0.239 4.579 4.340 -0.001 0.000 0.273 188 R C 0.841 177.174 176.300 0.055 0.000 0.952 188 R CA 1.710 57.843 56.100 0.055 0.000 1.103 188 R CB 0.090 30.428 30.300 0.063 0.000 0.861 188 R HN 1.242 nan 8.270 nan 0.000 0.425 189 S N -0.021 115.715 115.700 0.060 0.000 2.611 189 S HA 0.428 4.898 4.470 -0.001 0.000 0.270 189 S C -0.233 174.405 174.600 0.064 0.000 1.131 189 S CA -0.747 57.492 58.200 0.066 0.000 0.826 189 S CB 1.070 64.305 63.200 0.058 0.000 1.095 189 S HN 0.736 nan 8.310 nan 0.000 0.461 190 G N -0.506 108.326 108.800 0.054 0.000 2.634 190 G HA2 0.544 4.503 3.960 -0.001 0.000 0.255 190 G HA3 0.544 4.503 3.960 -0.001 0.000 0.255 190 G C -0.100 174.822 174.900 0.038 0.000 1.205 190 G CA 0.018 45.138 45.100 0.033 0.000 0.884 190 G HN 1.313 nan 8.290 nan 0.000 0.549 191 c N -1.377 117.256 118.600 0.055 0.000 3.314 191 c HA 0.508 5.078 4.570 -0.001 0.000 0.344 191 c C -0.631 173.517 174.090 0.096 0.000 1.461 191 c CA -0.734 55.637 56.329 0.070 0.000 1.249 191 c CB 0.965 43.517 42.510 0.070 0.000 1.632 191 c HN 0.831 nan 8.230 nan 0.000 0.452 192 Q N 0.807 120.671 119.800 0.106 0.000 2.283 192 Q HA 0.409 4.749 4.340 -0.001 0.000 0.301 192 Q C 1.022 177.127 176.000 0.174 0.000 1.063 192 Q CA 2.243 58.126 55.803 0.134 0.000 0.952 192 Q CB 0.240 29.051 28.738 0.121 0.000 1.166 192 Q HN 1.515 nan 8.270 nan 0.000 0.381 193 G N 2.445 111.372 108.800 0.211 0.000 2.232 193 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.226 193 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.226 193 G C 0.499 175.617 174.900 0.363 0.000 0.996 193 G CA 0.138 45.427 45.100 0.315 0.000 0.626 193 G HN 0.629 nan 8.290 nan 0.000 0.509 194 D N 0.988 121.522 120.400 0.224 0.000 2.346 194 D HA 0.193 4.832 4.640 -0.001 0.000 0.206 194 D C 1.397 177.777 176.300 0.134 0.000 1.001 194 D CA 0.721 54.830 54.000 0.181 0.000 0.871 194 D CB 0.080 40.944 40.800 0.106 0.000 0.943 194 D HN 0.349 nan 8.370 nan 0.000 0.518 195 S N -0.384 115.388 115.700 0.119 0.000 2.599 195 S HA 0.236 4.706 4.470 -0.001 0.000 0.303 195 S C 1.579 176.173 174.600 -0.010 0.000 1.267 195 S CA 0.961 59.201 58.200 0.067 0.000 1.055 195 S CB 0.763 64.045 63.200 0.136 0.000 0.790 195 S HN 0.499 nan 8.310 nan 0.000 0.500 196 G N 2.125 110.893 108.800 -0.053 0.000 2.268 196 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.240 196 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.240 196 G C 0.441 175.350 174.900 0.016 0.000 1.010 196 G CA 0.063 45.124 45.100 -0.063 0.000 0.618 196 G HN 1.143 nan 8.290 nan 0.000 0.516 197 G N 0.984 109.820 108.800 0.059 0.000 2.588 197 G HA2 0.632 4.591 3.960 -0.001 0.000 0.281 197 G HA3 0.632 4.591 3.960 -0.001 0.000 0.281 197 G C -2.069 172.845 174.900 0.024 0.000 1.236 197 G CA -0.316 44.824 45.100 0.065 0.000 0.969 197 G HN 0.368 nan 8.290 nan 0.000 0.504 198 P HA 0.256 nan 4.420 nan 0.000 0.278 198 P C -0.963 176.118 177.300 -0.366 0.000 1.238 198 P CA -0.495 62.428 63.100 -0.295 0.000 0.794 198 P CB 1.808 33.145 31.700 -0.606 0.000 0.955 199 L N 4.330 125.318 121.223 -0.392 0.000 2.280 199 L HA 0.357 4.697 4.340 -0.001 0.000 0.287 199 L C -0.213 176.430 176.870 -0.379 0.000 1.023 199 L CA -0.358 54.177 54.840 -0.509 0.000 0.819 199 L CB 0.115 41.601 42.059 -0.954 0.000 1.212 199 L HN 0.356 nan 8.230 nan 0.000 0.420 200 H N 4.405 123.391 119.070 -0.140 0.000 2.517 200 H HA 0.424 4.980 4.556 -0.001 0.000 0.317 200 H C -0.861 174.612 175.328 0.241 0.000 1.080 200 H CA -0.572 55.525 56.048 0.082 0.000 1.301 200 H CB 1.248 31.004 29.762 -0.011 0.000 1.425 200 H HN 0.584 nan 8.280 nan 0.000 0.471 201 c N 3.909 122.730 118.600 0.369 0.000 2.498 201 c HA 0.219 4.788 4.570 -0.001 0.000 0.316 201 c C 0.206 174.329 174.090 0.056 0.000 1.209 201 c CA -0.922 55.487 56.329 0.134 0.000 1.518 201 c CB 1.408 43.752 42.510 -0.276 0.000 2.147 201 c HN 0.637 nan 8.230 nan 0.000 0.483 202 L N 4.010 125.146 121.223 -0.145 0.000 2.281 202 L HA 0.698 5.037 4.340 -0.001 0.000 0.285 202 L C -0.563 176.189 176.870 -0.197 0.000 1.074 202 L CA 0.613 55.205 54.840 -0.413 0.000 0.817 202 L CB 0.549 42.280 42.059 -0.547 0.000 1.168 202 L HN 0.569 nan 8.230 nan 0.000 0.434 203 V N 4.864 124.702 119.914 -0.128 0.000 2.668 203 V HA 0.342 4.461 4.120 -0.001 0.000 0.304 203 V C 0.097 176.171 176.094 -0.033 0.000 1.071 203 V CA -1.023 61.243 62.300 -0.057 0.000 0.894 203 V CB 1.615 33.446 31.823 0.013 0.000 1.008 203 V HN 0.844 nan 8.190 nan 0.000 0.425 204 N N 3.418 122.099 118.700 -0.032 0.000 2.716 204 N HA -0.228 4.511 4.740 -0.001 0.000 0.250 204 N C 1.120 176.612 175.510 -0.031 0.000 1.033 204 N CA 0.943 53.980 53.050 -0.022 0.000 0.727 204 N CB -0.725 37.761 38.487 -0.002 0.000 0.950 204 N HN 1.564 nan 8.380 nan 0.000 0.541 205 G N -0.927 107.837 108.800 -0.061 0.000 2.179 205 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.260 205 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.260 205 G C -0.162 174.693 174.900 -0.076 0.000 0.977 205 G CA 0.686 45.745 45.100 -0.067 0.000 0.641 205 G HN 0.656 nan 8.290 nan 0.000 0.533 206 Q N -0.533 119.225 119.800 -0.069 0.000 2.356 206 Q HA 0.616 4.956 4.340 -0.001 0.000 0.270 206 Q C -0.914 175.078 176.000 -0.013 0.000 1.058 206 Q CA -1.038 54.763 55.803 -0.004 0.000 0.802 206 Q CB 1.283 30.047 28.738 0.043 0.000 1.303 206 Q HN 0.258 nan 8.270 nan 0.000 0.444 207 Y N 1.060 121.443 120.300 0.139 0.000 2.359 207 Y HA 0.476 5.025 4.550 -0.001 0.000 0.330 207 Y C 0.328 176.367 175.900 0.231 0.000 1.143 207 Y CA 0.333 58.566 58.100 0.221 0.000 1.318 207 Y CB 1.478 40.124 38.460 0.310 0.000 1.234 207 Y HN 0.672 nan 8.280 nan 0.000 0.522 208 A N 2.168 125.241 122.820 0.420 0.000 2.469 208 A HA 0.701 5.021 4.320 -0.001 0.000 0.299 208 A C -1.464 176.346 177.584 0.377 0.000 1.098 208 A CA -0.811 51.435 52.037 0.349 0.000 0.737 208 A CB 1.067 20.228 19.000 0.268 0.000 1.312 208 A HN 0.453 nan 8.150 nan 0.000 0.414 209 V N 3.230 123.266 119.914 0.204 0.000 2.356 209 V HA 0.148 4.267 4.120 -0.001 0.000 0.258 209 V C 0.856 176.969 176.094 0.033 0.000 1.065 209 V CA 0.100 62.447 62.300 0.079 0.000 0.935 209 V CB -0.524 31.305 31.823 0.011 0.000 1.061 209 V HN 1.001 nan 8.190 nan 0.000 0.484 210 H N 3.083 122.117 119.070 -0.061 0.000 2.562 210 H HA 0.247 4.802 4.556 -0.001 0.000 0.267 210 H C 1.101 176.379 175.328 -0.084 0.000 0.959 210 H CA 0.676 56.687 56.048 -0.061 0.000 1.204 210 H CB 1.301 31.018 29.762 -0.076 0.000 1.430 210 H HN 0.687 nan 8.280 nan 0.000 0.545 211 G N 0.402 109.175 108.800 -0.044 0.000 2.612 211 G HA2 0.445 4.404 3.960 -0.001 0.000 0.298 211 G HA3 0.445 4.404 3.960 -0.001 0.000 0.298 211 G C -1.377 173.568 174.900 0.075 0.000 1.336 211 G CA -0.362 44.731 45.100 -0.011 0.000 0.953 211 G HN -0.022 nan 8.290 nan 0.000 0.482 212 V N 1.199 121.214 119.914 0.167 0.000 2.357 212 V HA 0.356 4.475 4.120 -0.001 0.000 0.284 212 V C 0.451 176.652 176.094 0.179 0.000 1.018 212 V CA -0.645 61.731 62.300 0.127 0.000 0.841 212 V CB 1.375 33.208 31.823 0.017 0.000 0.991 212 V HN 0.812 nan 8.190 nan 0.000 0.437 213 T N 3.567 118.231 114.554 0.182 0.000 2.871 213 T HA 0.086 4.435 4.350 -0.001 0.000 0.296 213 T C 1.002 175.624 174.700 -0.129 0.000 0.998 213 T CA 0.778 62.813 62.100 -0.107 0.000 1.162 213 T CB 1.057 69.893 68.868 -0.053 0.000 0.947 213 T HN 0.830 nan 8.240 nan 0.000 0.536 214 S N 2.291 117.831 115.700 -0.267 0.000 2.979 214 S HA 0.460 4.929 4.470 -0.001 0.000 0.243 214 S C -0.238 174.423 174.600 0.102 0.000 1.036 214 S CA -0.406 57.803 58.200 0.015 0.000 0.846 214 S CB 0.240 63.459 63.200 0.032 0.000 0.806 214 S HN 0.682 nan 8.310 nan 0.000 0.568 215 F N 0.372 120.186 119.950 -0.226 0.000 2.668 215 F HA 0.731 5.257 4.527 -0.001 0.000 0.309 215 F C -0.154 175.552 175.800 -0.158 0.000 1.117 215 F CA -0.690 57.200 58.000 -0.184 0.000 0.951 215 F CB 1.148 40.032 39.000 -0.194 0.000 1.323 215 F HN 0.048 nan 8.300 nan 0.000 0.451 216 V N 0.215 120.262 119.914 0.221 0.000 5.356 216 V HA 0.587 4.707 4.120 -0.001 0.000 0.145 216 V C 0.995 177.421 176.094 0.554 0.000 0.911 216 V CA -0.247 62.244 62.300 0.318 0.000 1.415 216 V CB 0.336 32.259 31.823 0.167 0.000 2.421 216 V HN 0.842 nan 8.190 nan 0.000 0.351 217 R N -0.734 119.852 120.500 0.143 0.000 2.279 217 R HA 0.496 4.836 4.340 -0.001 0.000 0.195 217 R C 2.100 178.426 176.300 0.043 0.000 0.905 217 R CA 0.242 56.389 56.100 0.078 0.000 1.044 217 R CB 0.188 30.520 30.300 0.052 0.000 1.056 217 R HN 0.493 nan 8.270 nan 0.000 0.535 218 L N -0.075 121.161 121.223 0.022 0.000 2.217 218 L HA 0.068 4.407 4.340 -0.001 0.000 0.211 218 L C 0.783 177.657 176.870 0.007 0.000 1.107 218 L CA 0.751 55.589 54.840 -0.003 0.000 0.783 218 L CB 0.165 42.201 42.059 -0.039 0.000 0.919 218 L HN 0.290 nan 8.230 nan 0.000 0.442 219 G N -3.365 105.450 108.800 0.025 0.000 2.340 219 G HA2 0.022 3.982 3.960 -0.001 0.000 0.298 219 G HA3 0.022 3.982 3.960 -0.001 0.000 0.298 219 G C -0.705 174.224 174.900 0.050 0.000 1.498 219 G CA -0.617 44.501 45.100 0.030 0.000 0.847 219 G HN -0.192 nan 8.290 nan 0.000 0.594 220 c N 0.346 118.977 118.600 0.051 0.000 2.477 220 c HA 0.505 5.075 4.570 -0.001 0.000 0.321 220 c C 0.663 174.784 174.090 0.053 0.000 1.369 220 c CA 0.357 56.723 56.329 0.062 0.000 1.607 220 c CB -2.526 40.019 42.510 0.058 0.000 1.632 220 c HN 0.949 nan 8.230 nan 0.000 0.597 221 V N -0.606 119.300 119.914 -0.013 0.000 2.323 221 V HA -0.019 4.100 4.120 -0.001 0.000 0.272 221 V C -0.051 175.988 176.094 -0.091 0.000 1.806 221 V CA -0.591 61.674 62.300 -0.059 0.000 0.734 221 V CB -0.400 31.370 31.823 -0.087 0.000 1.276 221 V HN 0.306 nan 8.190 nan 0.000 0.470 222 T N 6.046 120.538 114.554 -0.105 0.000 2.902 222 T HA 0.396 4.745 4.350 -0.001 0.000 0.301 222 T C 0.986 175.542 174.700 -0.240 0.000 1.012 222 T CA 0.694 62.716 62.100 -0.130 0.000 1.151 222 T CB 0.292 69.093 68.868 -0.112 0.000 0.946 222 T HN 0.864 nan 8.240 nan 0.000 0.542 223 R N 0.145 120.465 120.500 -0.300 0.000 3.989 223 R HA -0.129 4.211 4.340 -0.001 0.000 0.377 223 R C -0.377 175.626 176.300 -0.496 0.000 1.158 223 R CA 0.826 56.546 56.100 -0.632 0.000 1.035 223 R CB -0.863 28.883 30.300 -0.923 0.000 1.557 223 R HN 0.450 nan 8.270 nan 0.000 0.551 224 K N 0.837 121.053 120.400 -0.305 0.000 2.682 224 K HA 0.268 4.587 4.320 -0.001 0.000 0.189 224 K C -2.386 174.301 176.600 0.144 0.000 1.062 224 K CA -1.595 54.486 56.287 -0.342 0.000 0.997 224 K CB 1.507 33.701 32.500 -0.511 0.000 1.405 224 K HN 0.059 nan 8.250 nan 0.000 0.588 225 P HA -0.022 nan 4.420 nan 0.000 0.269 225 P C -0.098 177.409 177.300 0.345 0.000 1.217 225 P CA 0.021 63.318 63.100 0.328 0.000 0.783 225 P CB 0.410 32.313 31.700 0.337 0.000 0.898 226 T N 0.780 115.425 114.554 0.151 0.000 2.930 226 T HA 0.216 4.565 4.350 -0.001 0.000 0.306 226 T C 0.296 174.784 174.700 -0.353 0.000 1.045 226 T CA -0.064 61.964 62.100 -0.120 0.000 1.134 226 T CB 0.129 68.895 68.868 -0.169 0.000 0.961 226 T HN 0.114 nan 8.240 nan 0.000 0.545 227 V N 3.562 122.964 119.914 -0.853 0.000 2.555 227 V HA 0.604 4.723 4.120 -0.001 0.000 0.302 227 V C -0.705 174.779 176.094 -1.018 0.000 1.038 227 V CA -0.830 60.903 62.300 -0.944 0.000 0.887 227 V CB 1.186 31.968 31.823 -1.735 0.000 0.991 227 V HN 0.766 nan 8.190 nan 0.000 0.434 228 F N 0.524 120.279 119.950 -0.325 0.000 2.551 228 F HA 0.497 5.023 4.527 -0.001 0.000 0.316 228 F C 0.764 176.492 175.800 -0.120 0.000 1.089 228 F CA -0.810 57.083 58.000 -0.179 0.000 0.915 228 F CB 1.871 40.802 39.000 -0.114 0.000 1.186 228 F HN 0.328 nan 8.300 nan 0.000 0.456 229 T N 1.838 116.446 114.554 0.090 0.000 2.916 229 T HA 0.073 4.422 4.350 -0.001 0.000 0.303 229 T C 0.217 174.998 174.700 0.136 0.000 1.025 229 T CA -0.267 61.877 62.100 0.074 0.000 1.142 229 T CB 0.251 69.095 68.868 -0.040 0.000 0.947 229 T HN 0.476 nan 8.240 nan 0.000 0.544 230 R N 3.530 124.129 120.500 0.166 0.000 2.248 230 R HA 0.207 4.546 4.340 -0.001 0.000 0.337 230 R C 1.002 177.419 176.300 0.195 0.000 1.085 230 R CA -0.293 55.890 56.100 0.138 0.000 0.934 230 R CB -0.090 30.254 30.300 0.073 0.000 1.034 230 R HN 0.525 nan 8.270 nan 0.000 0.465 231 V N 3.059 123.050 119.914 0.128 0.000 2.392 231 V HA -0.288 3.831 4.120 -0.001 0.000 0.249 231 V C 2.117 178.282 176.094 0.118 0.000 1.059 231 V CA 2.364 64.747 62.300 0.137 0.000 1.051 231 V CB -0.404 31.439 31.823 0.034 0.000 0.658 231 V HN 0.937 nan 8.190 nan 0.000 0.455 232 S N 0.543 116.249 115.700 0.011 0.000 2.555 232 S HA 0.063 4.532 4.470 -0.001 0.000 0.230 232 S C 1.808 176.381 174.600 -0.045 0.000 0.978 232 S CA 0.854 59.035 58.200 -0.032 0.000 0.934 232 S CB -0.213 62.943 63.200 -0.074 0.000 0.766 232 S HN 0.560 nan 8.310 nan 0.000 0.533 233 A N -0.018 122.751 122.820 -0.084 0.000 2.167 233 A HA 0.294 4.613 4.320 -0.001 0.000 0.214 233 A C 1.005 178.278 177.584 -0.518 0.000 1.151 233 A CA 0.351 52.181 52.037 -0.345 0.000 0.735 233 A CB -0.490 18.187 19.000 -0.539 0.000 0.802 233 A HN 0.680 nan 8.150 nan 0.000 0.467 234 Y N -1.461 118.881 120.300 0.070 0.000 2.675 234 Y HA 0.257 4.806 4.550 -0.001 0.000 0.248 234 Y C 1.466 177.489 175.900 0.206 0.000 1.161 234 Y CA -0.886 57.325 58.100 0.186 0.000 1.203 234 Y CB 0.395 38.988 38.460 0.221 0.000 1.262 234 Y HN 0.104 nan 8.280 nan 0.000 0.544 235 I N -0.434 120.245 120.570 0.181 0.000 2.163 235 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 235 I C 2.149 178.319 176.117 0.090 0.000 1.085 235 I CA 1.448 62.812 61.300 0.106 0.000 1.347 235 I CB -1.148 36.873 38.000 0.036 0.000 1.044 235 I HN 0.149 nan 8.210 nan 0.000 0.408 236 S N -0.320 115.438 115.700 0.096 0.000 2.368 236 S HA -0.237 4.232 4.470 -0.001 0.000 0.225 236 S C 1.703 176.362 174.600 0.098 0.000 1.030 236 S CA 1.397 59.639 58.200 0.071 0.000 0.999 236 S CB -0.485 62.755 63.200 0.067 0.000 0.844 236 S HN 0.599 nan 8.310 nan 0.000 0.459 237 W N 2.240 123.573 121.300 0.056 0.000 2.335 237 W HA -0.125 4.534 4.660 -0.001 0.000 0.311 237 W C 1.701 178.216 176.519 -0.007 0.000 1.213 237 W CA 1.223 58.606 57.345 0.063 0.000 1.274 237 W CB -0.577 29.029 29.460 0.243 0.000 1.148 237 W HN 0.210 nan 8.180 nan 0.000 0.498 238 I N 1.010 121.552 120.570 -0.046 0.000 2.163 238 I HA -0.406 3.763 4.170 -0.001 0.000 0.243 238 I C 2.214 178.077 176.117 -0.424 0.000 1.085 238 I CA 1.720 62.810 61.300 -0.349 0.000 1.347 238 I CB -0.835 37.127 38.000 -0.064 0.000 1.044 238 I HN 0.049 nan 8.210 nan 0.000 0.408 239 N N 1.002 119.557 118.700 -0.242 0.000 2.166 239 N HA -0.159 4.580 4.740 -0.001 0.000 0.186 239 N C 1.563 176.905 175.510 -0.280 0.000 1.019 239 N CA 1.207 54.118 53.050 -0.232 0.000 0.856 239 N CB -0.612 37.798 38.487 -0.128 0.000 0.993 239 N HN 0.362 nan 8.380 nan 0.000 0.426 240 N N 0.537 119.067 118.700 -0.283 0.000 2.166 240 N HA -0.072 4.668 4.740 -0.001 0.000 0.186 240 N C 1.855 177.144 175.510 -0.370 0.000 1.019 240 N CA 0.512 53.400 53.050 -0.270 0.000 0.856 240 N CB -0.477 37.884 38.487 -0.210 0.000 0.993 240 N HN 0.049 nan 8.380 nan 0.000 0.426 241 V N 1.511 121.063 119.914 -0.604 0.000 2.358 241 V HA -0.129 3.990 4.120 -0.001 0.000 0.246 241 V C 2.228 177.964 176.094 -0.597 0.000 1.047 241 V CA 1.122 63.039 62.300 -0.639 0.000 1.035 241 V CB -0.343 30.899 31.823 -0.968 0.000 0.658 241 V HN 0.210 nan 8.190 nan 0.000 0.452 242 I N 0.433 120.559 120.570 -0.739 0.000 2.315 242 I HA -0.196 3.974 4.170 -0.001 0.000 0.248 242 I C 2.574 178.520 176.117 -0.285 0.000 1.117 242 I CA 1.385 62.234 61.300 -0.752 0.000 1.404 242 I CB -0.477 37.042 38.000 -0.803 0.000 1.071 242 I HN 0.278 nan 8.210 nan 0.000 0.419 243 A N 0.301 122.980 122.820 -0.234 0.000 2.015 243 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 243 A C 2.269 179.810 177.584 -0.073 0.000 1.163 243 A CA 1.785 53.750 52.037 -0.119 0.000 0.646 243 A CB -0.484 18.447 19.000 -0.115 0.000 0.806 243 A HN 0.502 nan 8.150 nan 0.000 0.448 244 S N -1.077 114.566 115.700 -0.095 0.000 2.540 244 S HA 0.226 4.695 4.470 -0.001 0.000 0.218 244 S C 0.419 175.024 174.600 0.010 0.000 0.977 244 S CA -0.616 57.557 58.200 -0.046 0.000 0.918 244 S CB -0.058 63.101 63.200 -0.068 0.000 0.806 244 S HN 0.480 nan 8.310 nan 0.000 0.496 245 N N 0.000 118.739 118.700 0.065 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.163 53.050 0.188 0.000 0.885 245 N CB 0.000 38.696 38.487 0.348 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667