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 5est_1_E 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 0.000 176.130 176.094 0.060 0.000 1.182 16 V CA 0.000 62.337 62.300 0.062 0.000 1.235 16 V CB 0.000 31.849 31.823 0.043 0.000 1.184 17 V N 3.285 123.235 119.914 0.059 0.000 2.583 17 V HA 0.636 4.755 4.120 -0.001 0.000 0.287 17 V C 1.449 177.576 176.094 0.056 0.000 1.051 17 V CA 1.169 63.502 62.300 0.055 0.000 1.010 17 V CB 1.060 32.913 31.823 0.050 0.000 0.988 17 V HN 1.707 nan 8.190 nan 0.000 0.478 18 G N 3.298 112.131 108.800 0.055 0.000 2.160 18 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.251 18 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.251 18 G C 0.435 175.378 174.900 0.073 0.000 1.008 18 G CA 0.120 45.256 45.100 0.060 0.000 0.724 18 G HN 1.329 nan 8.290 nan 0.000 0.514 19 G N -1.224 107.619 108.800 0.070 0.000 2.568 19 G HA2 0.918 4.878 3.960 -0.001 0.000 0.293 19 G HA3 0.918 4.878 3.960 -0.001 0.000 0.293 19 G C 0.115 175.065 174.900 0.083 0.000 1.347 19 G CA 0.517 45.668 45.100 0.085 0.000 1.039 19 G HN 1.425 nan 8.290 nan 0.000 0.523 20 T N -2.649 111.963 114.554 0.095 0.000 2.900 20 T HA 0.532 4.881 4.350 -0.001 0.000 0.295 20 T C -0.496 174.253 174.700 0.082 0.000 1.044 20 T CA -0.693 61.459 62.100 0.087 0.000 0.995 20 T CB 2.260 71.189 68.868 0.100 0.000 1.072 20 T HN 0.598 nan 8.240 nan 0.000 0.473 21 E N 1.083 121.328 120.200 0.075 0.000 2.414 21 E HA 0.422 4.771 4.350 -0.001 0.000 0.263 21 E C 0.310 176.978 176.600 0.114 0.000 1.000 21 E CA -0.590 55.862 56.400 0.087 0.000 0.914 21 E CB 0.548 30.304 29.700 0.094 0.000 0.948 21 E HN 0.882 nan 8.360 nan 0.000 0.444 22 A N 4.281 127.191 122.820 0.150 0.000 2.386 22 A HA 0.067 4.386 4.320 -0.001 0.000 0.248 22 A C 0.116 177.763 177.584 0.106 0.000 1.082 22 A CA -0.272 51.868 52.037 0.171 0.000 0.789 22 A CB 0.621 19.778 19.000 0.261 0.000 1.025 22 A HN 0.807 nan 8.150 nan 0.000 0.490 23 Q N 0.230 120.015 119.800 -0.025 0.000 2.332 23 Q HA 0.113 4.452 4.340 -0.001 0.000 0.263 23 Q C 1.335 177.191 176.000 -0.240 0.000 0.979 23 Q CA -0.177 55.547 55.803 -0.131 0.000 0.885 23 Q CB 0.574 29.212 28.738 -0.166 0.000 1.218 23 Q HN 0.808 nan 8.270 nan 0.000 0.405 24 R N 2.917 123.169 120.500 -0.414 0.000 2.140 24 R HA -0.255 4.084 4.340 -0.001 0.000 0.250 24 R C 1.014 177.213 176.300 -0.170 0.000 1.150 24 R CA 2.346 58.127 56.100 -0.532 0.000 0.966 24 R CB -0.091 29.980 30.300 -0.381 0.000 0.869 24 R HN 0.768 nan 8.270 nan 0.000 0.445 25 N N -0.727 117.882 118.700 -0.151 0.000 2.336 25 N HA -0.007 4.732 4.740 -0.001 0.000 0.189 25 N C 0.779 176.136 175.510 -0.255 0.000 1.113 25 N CA 0.340 53.309 53.050 -0.135 0.000 0.858 25 N CB 0.496 38.877 38.487 -0.177 0.000 0.970 25 N HN 0.048 nan 8.380 nan 0.000 0.471 26 S N -0.233 115.248 115.700 -0.364 0.000 2.371 26 S HA 0.062 4.531 4.470 -0.001 0.000 0.221 26 S C -0.368 173.625 174.600 -1.011 0.000 1.036 26 S CA 0.516 58.233 58.200 -0.805 0.000 0.965 26 S CB -0.086 62.515 63.200 -0.998 0.000 0.845 26 S HN 0.557 nan 8.310 nan 0.000 0.475 27 W N 1.682 122.875 121.300 -0.179 0.000 2.291 27 W HA 0.412 5.072 4.660 -0.001 0.000 0.288 27 W C -2.523 173.974 176.519 -0.037 0.000 0.976 27 W CA -1.566 55.671 57.345 -0.180 0.000 1.744 27 W CB 0.524 29.854 29.460 -0.216 0.000 1.815 27 W HN 0.082 nan 8.180 nan 0.000 0.396 28 P HA -0.087 nan 4.420 nan 0.000 0.242 28 P C 1.330 178.723 177.300 0.155 0.000 1.197 28 P CA 1.122 64.293 63.100 0.119 0.000 0.765 28 P CB 0.245 31.972 31.700 0.045 0.000 0.936 29 S N -2.387 113.433 115.700 0.201 0.000 2.535 29 S HA 0.067 4.537 4.470 -0.001 0.000 0.214 29 S C 1.004 175.734 174.600 0.217 0.000 0.980 29 S CA -0.336 57.982 58.200 0.197 0.000 0.907 29 S CB -0.622 62.701 63.200 0.205 0.000 0.790 29 S HN 0.015 nan 8.310 nan 0.000 0.510 30 Q N 2.106 122.058 119.800 0.254 0.000 2.311 30 Q HA 0.448 4.787 4.340 -0.001 0.000 0.272 30 Q C -0.306 175.863 176.000 0.283 0.000 1.012 30 Q CA -0.154 55.794 55.803 0.242 0.000 0.891 30 Q CB 0.221 29.070 28.738 0.183 0.000 1.201 30 Q HN 0.635 nan 8.270 nan 0.000 0.391 31 I N -0.212 120.533 120.570 0.293 0.000 3.023 31 I HA 0.706 4.875 4.170 -0.001 0.000 0.312 31 I C -0.643 175.733 176.117 0.431 0.000 1.056 31 I CA -0.805 60.673 61.300 0.296 0.000 1.033 31 I CB 2.359 40.452 38.000 0.156 0.000 1.233 31 I HN 0.440 nan 8.210 nan 0.000 0.462 32 S N 2.898 118.736 115.700 0.230 0.000 2.498 32 S HA 0.654 5.124 4.470 -0.001 0.000 0.317 32 S C -0.989 173.628 174.600 0.029 0.000 1.090 32 S CA -0.567 57.699 58.200 0.111 0.000 1.089 32 S CB 0.608 63.643 63.200 -0.275 0.000 0.997 32 S HN 0.706 nan 8.310 nan 0.000 0.470 33 L N 5.945 127.161 121.223 -0.013 0.000 2.257 33 L HA 0.546 4.886 4.340 -0.001 0.000 0.290 33 L C -0.396 176.458 176.870 -0.027 0.000 1.044 33 L CA 0.465 55.288 54.840 -0.030 0.000 0.810 33 L CB 0.918 42.953 42.059 -0.039 0.000 1.193 33 L HN 0.755 nan 8.230 nan 0.000 0.425 34 Q N 3.789 123.641 119.800 0.087 0.000 2.458 34 Q HA 0.482 4.822 4.340 -0.001 0.000 0.282 34 Q C -1.350 174.924 176.000 0.457 0.000 1.106 34 Q CA -0.695 55.249 55.803 0.235 0.000 0.814 34 Q CB 2.417 31.272 28.738 0.194 0.000 1.425 34 Q HN 0.675 nan 8.270 nan 0.000 0.437 35 Y N -2.190 118.300 120.300 0.318 0.000 3.334 35 Y HA 0.422 4.970 4.550 -0.002 0.000 0.288 35 Y C 1.577 177.491 175.900 0.023 0.000 1.847 35 Y CA -0.484 57.766 58.100 0.250 0.000 0.836 35 Y CB -0.429 38.083 38.460 0.086 0.000 1.351 35 Y HN 0.559 nan 8.280 nan 0.000 0.673 36 S N -0.006 115.578 115.700 -0.194 0.000 2.478 36 S HA -0.159 4.310 4.470 -0.001 0.000 0.256 36 S C 0.977 175.433 174.600 -0.241 0.000 1.003 36 S CA 1.358 59.444 58.200 -0.190 0.000 0.976 36 S CB -0.776 62.356 63.200 -0.113 0.000 0.751 36 S HN 0.680 nan 8.310 nan 0.000 0.513 37 S N -1.654 113.886 115.700 -0.268 0.000 2.745 37 S HA 0.657 5.127 4.470 -0.001 0.000 0.292 37 S C -1.523 172.800 174.600 -0.462 0.000 1.127 37 S CA -0.763 57.296 58.200 -0.234 0.000 1.007 37 S CB 0.528 63.649 63.200 -0.131 0.000 1.165 37 S HN 0.495 nan 8.310 nan 0.000 0.544 38 W N 0.705 121.898 121.300 -0.178 0.000 2.756 38 W HA 0.653 5.314 4.660 0.001 0.000 0.333 38 W C -0.581 175.798 176.519 -0.232 0.000 1.025 38 W CA -0.660 56.561 57.345 -0.207 0.000 1.246 38 W CB 1.536 30.919 29.460 -0.130 0.000 1.358 38 W HN 0.766 nan 8.180 nan 0.000 0.444 39 A N 2.517 125.233 122.820 -0.173 0.000 2.288 39 A HA 0.424 4.743 4.320 -0.001 0.000 0.320 39 A C -0.976 176.629 177.584 0.035 0.000 1.217 39 A CA -0.684 51.242 52.037 -0.185 0.000 0.840 39 A CB 0.282 18.978 19.000 -0.507 0.000 1.179 39 A HN 0.743 nan 8.150 nan 0.000 0.504 40 H N 1.511 120.583 119.070 0.003 0.000 2.886 40 H HA 0.301 4.857 4.556 -0.001 0.000 0.329 40 H C 0.942 176.364 175.328 0.157 0.000 1.044 40 H CA 1.658 57.725 56.048 0.032 0.000 1.456 40 H CB 1.032 30.745 29.762 -0.082 0.000 1.464 40 H HN 0.580 nan 8.280 nan 0.000 0.573 41 T N 2.962 117.399 114.554 -0.196 0.000 3.010 41 T HA 0.236 4.585 4.350 -0.001 0.000 0.252 41 T C -0.271 174.257 174.700 -0.287 0.000 0.963 41 T CA 0.430 62.492 62.100 -0.064 0.000 0.952 41 T CB 0.174 69.106 68.868 0.107 0.000 1.182 41 T HN 0.603 nan 8.240 nan 0.000 0.495 42 c N 0.273 118.533 118.600 -0.567 0.000 3.291 42 c HA 0.823 5.392 4.570 -0.001 0.000 0.316 42 c C 0.931 174.902 174.090 -0.199 0.000 1.391 42 c CA -0.919 55.239 56.329 -0.285 0.000 1.394 42 c CB 1.256 43.667 42.510 -0.165 0.000 1.744 42 c HN 0.571 nan 8.230 nan 0.000 0.461 43 G N -0.176 108.667 108.800 0.073 0.000 2.557 43 G HA2 0.681 4.641 3.960 -0.001 0.000 0.292 43 G HA3 0.681 4.641 3.960 -0.001 0.000 0.292 43 G C -0.107 174.848 174.900 0.092 0.000 1.237 43 G CA 0.415 45.628 45.100 0.189 0.000 0.978 43 G HN 1.337 nan 8.290 nan 0.000 0.498 44 G N -2.335 106.540 108.800 0.124 0.000 2.606 44 G HA2 0.587 4.547 3.960 -0.001 0.000 0.300 44 G HA3 0.587 4.547 3.960 -0.001 0.000 0.300 44 G C -1.383 173.578 174.900 0.102 0.000 1.360 44 G CA -0.341 44.809 45.100 0.084 0.000 0.783 44 G HN 0.749 nan 8.290 nan 0.000 0.484 45 T N 0.286 114.897 114.554 0.094 0.000 2.916 45 T HA 0.455 4.804 4.350 -0.001 0.000 0.298 45 T C -0.939 173.831 174.700 0.117 0.000 1.031 45 T CA -0.366 61.801 62.100 0.110 0.000 0.993 45 T CB 1.880 70.801 68.868 0.087 0.000 1.045 45 T HN 0.562 nan 8.240 nan 0.000 0.454 46 L N 5.142 126.441 121.223 0.126 0.000 2.325 46 L HA 0.451 4.791 4.340 -0.001 0.000 0.284 46 L C 0.811 177.753 176.870 0.120 0.000 1.089 46 L CA 0.144 55.055 54.840 0.119 0.000 0.836 46 L CB -0.184 41.940 42.059 0.108 0.000 1.184 46 L HN 0.793 nan 8.230 nan 0.000 0.444 47 I N 0.765 121.415 120.570 0.133 0.000 4.187 47 I HA 0.418 4.587 4.170 -0.001 0.000 0.326 47 I C 0.500 176.686 176.117 0.116 0.000 1.302 47 I CA -0.167 61.200 61.300 0.112 0.000 1.196 47 I CB 0.014 38.068 38.000 0.090 0.000 1.095 47 I HN 0.380 nan 8.210 nan 0.000 0.411 48 R N 0.975 121.578 120.500 0.172 0.000 2.869 48 R HA 0.400 4.739 4.340 -0.001 0.000 0.263 48 R C 0.312 176.697 176.300 0.141 0.000 1.066 48 R CA -0.632 55.571 56.100 0.172 0.000 0.960 48 R CB 0.671 31.144 30.300 0.287 0.000 1.221 48 R HN 0.057 nan 8.270 nan 0.000 0.474 49 Q N 0.524 120.387 119.800 0.105 0.000 2.297 49 Q HA -0.161 4.178 4.340 -0.001 0.000 0.208 49 Q C 0.470 176.487 176.000 0.029 0.000 0.981 49 Q CA 2.005 57.844 55.803 0.060 0.000 0.876 49 Q CB -0.031 28.733 28.738 0.043 0.000 0.921 49 Q HN 0.603 nan 8.270 nan 0.000 0.446 50 N N -2.662 116.057 118.700 0.032 0.000 2.305 50 N HA 0.142 4.881 4.740 -0.001 0.000 0.248 50 N C -1.180 174.122 175.510 -0.347 0.000 1.290 50 N CA -0.455 52.514 53.050 -0.134 0.000 0.873 50 N CB 0.537 38.919 38.487 -0.175 0.000 1.261 50 N HN -0.008 nan 8.380 nan 0.000 0.504 51 W N 0.801 122.097 121.300 -0.006 0.000 2.998 51 W HA 0.631 5.290 4.660 -0.001 0.000 0.335 51 W C -1.080 175.441 176.519 0.004 0.000 1.110 51 W CA -0.755 56.585 57.345 -0.009 0.000 1.230 51 W CB 1.892 31.337 29.460 -0.024 0.000 1.405 51 W HN -0.305 nan 8.180 nan 0.000 0.493 52 V N 4.086 124.154 119.914 0.257 0.000 2.656 52 V HA 0.439 4.558 4.120 -0.001 0.000 0.307 52 V C -0.319 175.884 176.094 0.182 0.000 1.051 52 V CA -1.205 61.198 62.300 0.171 0.000 0.893 52 V CB 1.964 33.846 31.823 0.099 0.000 0.999 52 V HN 0.611 nan 8.190 nan 0.000 0.426 53 M N 4.105 123.786 119.600 0.134 0.000 2.144 53 M HA 0.596 5.075 4.480 -0.001 0.000 0.356 53 M C -0.277 176.059 176.300 0.059 0.000 1.217 53 M CA 0.571 55.933 55.300 0.104 0.000 1.087 53 M CB 1.177 33.830 32.600 0.089 0.000 1.609 53 M HN 0.867 nan 8.290 nan 0.000 0.467 54 T N 2.799 117.369 114.554 0.026 0.000 2.647 54 T HA 0.800 5.149 4.350 -0.001 0.000 0.295 54 T C -1.539 173.089 174.700 -0.120 0.000 1.126 54 T CA -0.433 61.644 62.100 -0.039 0.000 1.040 54 T CB 1.302 70.147 68.868 -0.039 0.000 1.472 54 T HN 0.805 nan 8.240 nan 0.000 0.500 55 A N 0.411 123.097 122.820 -0.223 0.000 2.304 55 A HA 0.745 5.064 4.320 -0.001 0.000 0.301 55 A C 1.457 178.757 177.584 -0.472 0.000 1.132 55 A CA 0.246 52.066 52.037 -0.361 0.000 0.819 55 A CB 0.342 19.108 19.000 -0.390 0.000 1.094 55 A HN 1.187 nan 8.150 nan 0.000 0.492 56 A N 0.958 123.389 122.820 -0.648 0.000 1.930 56 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 56 A C 1.816 179.058 177.584 -0.571 0.000 1.175 56 A CA 1.751 53.356 52.037 -0.720 0.000 0.627 56 A CB -1.062 17.164 19.000 -1.290 0.000 0.815 56 A HN 1.104 nan 8.150 nan 0.000 0.443 57 H N -1.410 117.318 119.070 -0.569 0.000 2.489 57 H HA -0.124 4.431 4.556 -0.001 0.000 0.293 57 H C 1.834 177.136 175.328 -0.044 0.000 1.066 57 H CA 1.495 57.490 56.048 -0.089 0.000 1.305 57 H CB -0.887 28.926 29.762 0.086 0.000 1.386 57 H HN 0.413 nan 8.280 nan 0.000 0.551 58 c N 1.430 119.716 118.600 -0.522 0.000 2.432 58 c HA -0.028 4.542 4.570 -0.001 0.000 0.282 58 c C 2.479 176.482 174.090 -0.145 0.000 1.388 58 c CA 1.009 57.143 56.329 -0.326 0.000 1.777 58 c CB -0.694 41.624 42.510 -0.320 0.000 1.882 58 c HN 0.719 nan 8.230 nan 0.000 0.520 59 V N -3.552 116.296 119.914 -0.108 0.000 3.159 59 V HA 0.284 4.403 4.120 -0.001 0.000 0.333 59 V C 0.985 177.100 176.094 0.035 0.000 1.424 59 V CA 0.353 62.632 62.300 -0.036 0.000 1.125 59 V CB -0.489 31.317 31.823 -0.028 0.000 1.075 59 V HN 0.116 nan 8.190 nan 0.000 0.482 60 D N 1.713 122.165 120.400 0.087 0.000 2.133 60 D HA -0.085 4.555 4.640 -0.001 0.000 0.195 60 D C 1.104 177.448 176.300 0.074 0.000 0.997 60 D CA 1.327 55.418 54.000 0.150 0.000 0.840 60 D CB 0.052 40.985 40.800 0.222 0.000 0.947 60 D HN 0.386 nan 8.370 nan 0.000 0.452 61 R N 1.287 121.798 120.500 0.018 0.000 2.404 61 R HA 0.235 4.574 4.340 -0.001 0.000 0.291 61 R C 0.061 176.356 176.300 -0.008 0.000 1.025 61 R CA -0.151 55.942 56.100 -0.011 0.000 0.991 61 R CB 0.493 30.750 30.300 -0.071 0.000 1.053 61 R HN 0.176 nan 8.270 nan 0.000 0.479 62 E N 3.840 124.043 120.200 0.006 0.000 1.814 62 E HA 0.160 4.510 4.350 -0.001 0.000 0.264 62 E C -0.053 176.556 176.600 0.014 0.000 1.179 62 E CA 0.014 56.424 56.400 0.017 0.000 0.972 62 E CB 0.285 30.000 29.700 0.025 0.000 1.077 62 E HN 0.246 nan 8.360 nan 0.000 0.417 63 L N 0.667 121.902 121.223 0.019 0.000 2.299 63 L HA 0.477 4.816 4.340 -0.001 0.000 0.268 63 L C 0.748 177.669 176.870 0.085 0.000 1.012 63 L CA -0.926 53.943 54.840 0.048 0.000 0.816 63 L CB 1.508 43.584 42.059 0.028 0.000 1.355 63 L HN 0.202 nan 8.230 nan 0.000 0.457 64 T N -0.134 114.490 114.554 0.116 0.000 2.862 64 T HA 0.687 5.036 4.350 -0.001 0.000 0.276 64 T C -0.603 174.273 174.700 0.293 0.000 0.974 64 T CA -0.545 61.647 62.100 0.154 0.000 0.966 64 T CB 1.293 70.217 68.868 0.093 0.000 1.072 64 T HN 0.693 nan 8.240 nan 0.000 0.538 65 R N -1.542 119.027 120.500 0.115 0.000 2.753 65 R HA 0.615 4.954 4.340 -0.001 0.000 0.272 65 R C -2.351 173.887 176.300 -0.103 0.000 1.034 65 R CA -0.913 55.107 56.100 -0.134 0.000 0.869 65 R CB 0.458 30.432 30.300 -0.544 0.000 1.264 65 R HN 0.362 nan 8.270 nan 0.000 0.481 66 V N 1.790 121.643 119.914 -0.101 0.000 2.483 66 V HA 0.514 4.633 4.120 -0.001 0.000 0.295 66 V C -0.447 175.580 176.094 -0.111 0.000 1.035 66 V CA -0.716 61.542 62.300 -0.070 0.000 0.896 66 V CB 1.880 33.680 31.823 -0.039 0.000 0.986 66 V HN 0.540 nan 8.190 nan 0.000 0.447 67 V N 5.513 125.359 119.914 -0.112 0.000 2.384 67 V HA 0.545 4.664 4.120 -0.001 0.000 0.287 67 V C -0.046 175.979 176.094 -0.115 0.000 1.020 67 V CA -0.585 61.586 62.300 -0.215 0.000 0.850 67 V CB 1.555 33.215 31.823 -0.272 0.000 0.987 67 V HN 0.734 nan 8.190 nan 0.000 0.436 68 V N 1.566 121.398 119.914 -0.137 0.000 2.975 68 V HA 0.999 5.118 4.120 -0.001 0.000 0.318 68 V C 0.932 176.997 176.094 -0.049 0.000 1.077 68 V CA 0.010 62.296 62.300 -0.023 0.000 1.000 68 V CB 1.198 33.022 31.823 0.002 0.000 1.066 68 V HN 1.603 nan 8.190 nan 0.000 0.452 69 G N 1.154 109.986 108.800 0.054 0.000 2.273 69 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.280 69 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.280 69 G C -0.115 174.811 174.900 0.043 0.000 1.047 69 G CA 0.695 45.830 45.100 0.057 0.000 0.869 69 G HN 1.445 nan 8.290 nan 0.000 0.502 70 E N -1.047 119.252 120.200 0.166 0.000 2.216 70 E HA 0.668 5.017 4.350 -0.001 0.000 0.279 70 E C 0.716 177.629 176.600 0.522 0.000 0.997 70 E CA -0.738 55.813 56.400 0.251 0.000 0.817 70 E CB 0.905 30.676 29.700 0.119 0.000 1.096 70 E HN 0.411 nan 8.360 nan 0.000 0.393 71 H N 2.732 121.987 119.070 0.308 0.000 1.955 71 H HA 0.332 4.888 4.556 -0.001 0.000 0.196 71 H C -0.463 175.115 175.328 0.417 0.000 0.891 71 H CA 0.061 56.316 56.048 0.344 0.000 1.001 71 H CB 0.372 30.227 29.762 0.155 0.000 1.195 71 H HN 0.424 nan 8.280 nan 0.000 0.384 72 N N 1.647 120.389 118.700 0.071 0.000 2.422 72 N HA 0.075 4.814 4.740 -0.001 0.000 0.266 72 N C 0.897 176.395 175.510 -0.020 0.000 1.007 72 N CA -0.013 53.034 53.050 -0.004 0.000 0.941 72 N CB 1.065 39.548 38.487 -0.006 0.000 1.115 72 N HN 0.412 nan 8.380 nan 0.000 0.492 73 L N 3.346 124.501 121.223 -0.113 0.000 2.127 73 L HA -0.176 4.163 4.340 -0.001 0.000 0.211 73 L C 0.877 177.682 176.870 -0.108 0.000 1.089 73 L CA 1.430 56.124 54.840 -0.243 0.000 0.757 73 L CB -0.141 41.697 42.059 -0.367 0.000 0.899 73 L HN 0.591 nan 8.230 nan 0.000 0.434 74 N N -2.248 116.419 118.700 -0.056 0.000 2.184 74 N HA 0.099 4.838 4.740 -0.001 0.000 0.206 74 N C -0.053 175.453 175.510 -0.007 0.000 1.151 74 N CA -0.106 52.927 53.050 -0.028 0.000 0.878 74 N CB 0.655 39.129 38.487 -0.022 0.000 1.014 74 N HN 0.303 nan 8.380 nan 0.000 0.512 75 Q N 0.099 119.900 119.800 0.002 0.000 2.496 75 Q HA 0.294 4.633 4.340 -0.001 0.000 0.286 75 Q C -1.228 174.788 176.000 0.026 0.000 1.103 75 Q CA -0.991 54.821 55.803 0.015 0.000 0.813 75 Q CB 1.675 30.426 28.738 0.021 0.000 1.444 75 Q HN 0.033 nan 8.270 nan 0.000 0.443 76 N N -0.169 118.547 118.700 0.028 0.000 2.472 76 N HA 0.100 4.840 4.740 -0.001 0.000 0.277 76 N C -0.499 175.024 175.510 0.022 0.000 1.081 76 N CA 0.246 53.316 53.050 0.034 0.000 0.973 76 N CB 0.627 39.132 38.487 0.030 0.000 1.105 76 N HN 0.500 nan 8.380 nan 0.000 0.470 77 N N 1.815 120.521 118.700 0.010 0.000 2.282 77 N HA 0.202 4.942 4.740 -0.001 0.000 0.185 77 N C 0.610 176.079 175.510 -0.068 0.000 1.099 77 N CA 0.301 53.345 53.050 -0.010 0.000 0.878 77 N CB 0.602 39.092 38.487 0.005 0.000 0.993 77 N HN 0.770 nan 8.380 nan 0.000 0.481 78 G N 0.484 109.250 108.800 -0.057 0.000 2.159 78 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.256 78 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.256 78 G C 0.897 175.713 174.900 -0.140 0.000 0.977 78 G CA 1.108 46.163 45.100 -0.073 0.000 0.652 78 G HN 0.468 nan 8.290 nan 0.000 0.531 79 T N -2.620 111.818 114.554 -0.194 0.000 3.016 79 T HA 0.456 4.806 4.350 -0.001 0.000 0.271 79 T C 0.451 175.038 174.700 -0.189 0.000 0.968 79 T CA 0.634 62.560 62.100 -0.288 0.000 0.891 79 T CB 0.842 69.323 68.868 -0.644 0.000 1.149 79 T HN 0.290 nan 8.240 nan 0.000 0.524 80 E N 2.157 122.246 120.200 -0.184 0.000 2.383 80 E HA 0.469 4.818 4.350 -0.001 0.000 0.264 80 E C -0.338 176.056 176.600 -0.343 0.000 1.050 80 E CA 0.083 56.285 56.400 -0.331 0.000 0.896 80 E CB 0.547 29.937 29.700 -0.516 0.000 0.982 80 E HN 0.507 nan 8.360 nan 0.000 0.424 81 Q N 1.537 121.095 119.800 -0.404 0.000 2.356 81 Q HA 0.437 4.776 4.340 -0.001 0.000 0.270 81 Q C -1.277 174.458 176.000 -0.440 0.000 1.058 81 Q CA -0.728 54.899 55.803 -0.294 0.000 0.802 81 Q CB 1.695 30.360 28.738 -0.121 0.000 1.303 81 Q HN 0.499 nan 8.270 nan 0.000 0.444 82 Y N 0.789 121.023 120.300 -0.109 0.000 2.388 82 Y HA 0.457 5.006 4.550 -0.001 0.000 0.328 82 Y C -0.482 175.318 175.900 -0.167 0.000 0.963 82 Y CA -0.814 57.179 58.100 -0.179 0.000 1.240 82 Y CB 1.278 39.601 38.460 -0.229 0.000 1.118 82 Y HN 0.295 nan 8.280 nan 0.000 0.484 83 V N 2.159 122.043 119.914 -0.049 0.000 2.628 83 V HA 0.735 4.854 4.120 -0.001 0.000 0.306 83 V C 0.571 176.616 176.094 -0.081 0.000 1.045 83 V CA -1.145 61.120 62.300 -0.058 0.000 0.905 83 V CB 1.809 33.595 31.823 -0.062 0.000 0.997 83 V HN 0.884 nan 8.190 nan 0.000 0.436 84 G N 1.705 110.468 108.800 -0.061 0.000 2.503 84 G HA2 0.444 4.404 3.960 -0.001 0.000 0.257 84 G HA3 0.444 4.404 3.960 -0.001 0.000 0.257 84 G C -0.476 174.397 174.900 -0.045 0.000 1.214 84 G CA -0.338 44.739 45.100 -0.039 0.000 0.839 84 G HN 0.605 nan 8.290 nan 0.000 0.559 85 V N 2.025 121.927 119.914 -0.019 0.000 2.353 85 V HA 0.109 4.229 4.120 -0.001 0.000 0.264 85 V C 1.284 177.355 176.094 -0.039 0.000 1.049 85 V CA -0.083 62.195 62.300 -0.037 0.000 0.896 85 V CB 0.921 32.740 31.823 -0.006 0.000 1.025 85 V HN 1.005 nan 8.190 nan 0.000 0.475 86 Q N 4.434 124.181 119.800 -0.088 0.000 2.245 86 Q HA 0.068 4.408 4.340 -0.001 0.000 0.201 86 Q C 0.740 176.696 176.000 -0.074 0.000 0.955 86 Q CA 1.038 56.792 55.803 -0.082 0.000 0.870 86 Q CB 0.433 29.101 28.738 -0.117 0.000 0.945 86 Q HN 0.666 nan 8.270 nan 0.000 0.461 87 K N 0.257 120.598 120.400 -0.098 0.000 2.561 87 K HA 0.384 4.704 4.320 -0.001 0.000 0.254 87 K C -1.885 174.709 176.600 -0.011 0.000 0.942 87 K CA -0.407 55.847 56.287 -0.054 0.000 0.818 87 K CB 1.416 33.871 32.500 -0.075 0.000 1.306 87 K HN 0.073 nan 8.250 nan 0.000 0.435 88 I N 4.049 124.649 120.570 0.051 0.000 2.389 88 I HA 0.318 4.488 4.170 -0.001 0.000 0.288 88 I C -0.725 175.476 176.117 0.141 0.000 0.999 88 I CA -1.139 60.217 61.300 0.094 0.000 1.129 88 I CB 2.030 40.073 38.000 0.071 0.000 1.288 88 I HN 0.208 nan 8.210 nan 0.000 0.444 89 V N 7.436 127.472 119.914 0.203 0.000 2.304 89 V HA 0.310 4.429 4.120 -0.001 0.000 0.278 89 V C 0.122 176.402 176.094 0.311 0.000 1.018 89 V CA -0.611 61.826 62.300 0.228 0.000 0.814 89 V CB 1.370 33.308 31.823 0.192 0.000 1.021 89 V HN 0.399 nan 8.190 nan 0.000 0.440 90 V N 3.441 123.510 119.914 0.257 0.000 2.743 90 V HA 0.309 4.428 4.120 -0.001 0.000 0.301 90 V C 0.631 176.885 176.094 0.266 0.000 1.057 90 V CA -0.799 61.641 62.300 0.233 0.000 1.006 90 V CB 1.407 33.335 31.823 0.175 0.000 1.024 90 V HN 0.805 nan 8.190 nan 0.000 0.473 91 H N 6.586 125.639 119.070 -0.028 0.000 3.125 91 H HA 0.003 4.558 4.556 -0.001 0.000 0.310 91 H C -1.523 173.771 175.328 -0.057 0.000 0.980 91 H CA -1.066 54.785 56.048 -0.328 0.000 1.422 91 H CB 1.438 30.854 29.762 -0.577 0.000 1.432 91 H HN 0.390 nan 8.280 nan 0.000 0.577 92 P HA -0.202 nan 4.420 nan 0.000 0.218 92 P C 0.569 177.924 177.300 0.092 0.000 1.146 92 P CA 1.412 64.443 63.100 -0.114 0.000 0.820 92 P CB 0.014 31.538 31.700 -0.293 0.000 0.778 93 Y N -2.794 117.546 120.300 0.066 0.000 2.457 93 Y HA 0.137 4.687 4.550 -0.001 0.000 0.263 93 Y C 1.237 177.137 175.900 0.000 0.000 1.164 93 Y CA -1.725 56.282 58.100 -0.155 0.000 1.274 93 Y CB -0.989 36.995 38.460 -0.793 0.000 1.097 93 Y HN 0.090 nan 8.280 nan 0.000 0.523 94 W N 3.050 124.458 121.300 0.181 0.000 2.257 94 W HA 0.096 4.755 4.660 -0.002 0.000 0.337 94 W C -0.607 175.984 176.519 0.120 0.000 1.321 94 W CA 0.362 57.808 57.345 0.169 0.000 1.267 94 W CB 0.598 30.134 29.460 0.127 0.000 1.187 94 W HN 0.061 nan 8.180 nan 0.000 0.565 95 N N 3.871 122.060 118.700 -0.851 0.000 2.480 95 N HA 0.136 4.875 4.740 -0.001 0.000 0.289 95 N C 0.525 175.208 175.510 -1.377 0.000 1.073 95 N CA -0.272 52.252 53.050 -0.877 0.000 0.885 95 N CB 1.610 39.865 38.487 -0.387 0.000 1.421 95 N HN 0.396 nan 8.380 nan 0.000 0.503 96 T N 1.014 114.888 114.554 -1.134 0.000 2.720 96 T HA -0.121 4.229 4.350 -0.001 0.000 0.268 96 T C 0.453 174.917 174.700 -0.393 0.000 1.037 96 T CA 1.346 63.055 62.100 -0.650 0.000 1.144 96 T CB -0.070 68.686 68.868 -0.186 0.000 0.864 96 T HN 0.521 nan 8.240 nan 0.000 0.444 97 D N 0.896 121.107 120.400 -0.315 0.000 2.378 97 D HA 0.117 4.756 4.640 -0.001 0.000 0.227 97 D C 0.626 176.789 176.300 -0.228 0.000 1.012 97 D CA 0.636 54.508 54.000 -0.213 0.000 0.905 97 D CB 0.022 40.729 40.800 -0.156 0.000 0.895 97 D HN 0.396 nan 8.370 nan 0.000 0.532 98 D N -2.279 117.924 120.400 -0.328 0.000 2.895 98 D HA 0.551 5.191 4.640 -0.001 0.000 0.320 98 D C 0.080 176.218 176.300 -0.269 0.000 1.249 98 D CA 0.236 54.082 54.000 -0.257 0.000 0.997 98 D CB 1.010 41.694 40.800 -0.194 0.000 1.430 98 D HN -0.161 nan 8.370 nan 0.000 0.558 99 A N -1.280 121.514 122.820 -0.044 0.000 3.612 99 A HA 0.296 4.616 4.320 -0.001 0.000 0.226 99 A C 1.473 179.006 177.584 -0.085 0.000 0.966 99 A CA 1.368 53.393 52.037 -0.020 0.000 1.801 99 A CB -2.262 16.754 19.000 0.028 0.000 0.830 99 A HN 2.011 nan 8.150 nan 0.000 0.752 100 G N -2.436 106.353 108.800 -0.018 0.000 2.512 100 G HA2 0.229 4.188 3.960 -0.001 0.000 0.210 100 G HA3 0.229 4.188 3.960 -0.001 0.000 0.210 100 G C 0.358 175.264 174.900 0.010 0.000 1.295 100 G CA 0.654 45.685 45.100 -0.114 0.000 0.934 100 G HN 1.936 nan 8.290 nan 0.000 0.554 101 Y N -1.638 118.696 120.300 0.058 0.000 4.490 101 Y HA -0.151 4.398 4.550 -0.001 0.000 0.233 101 Y C 0.778 176.601 175.900 -0.128 0.000 1.101 101 Y CA 0.768 58.763 58.100 -0.175 0.000 2.010 101 Y CB -1.966 36.382 38.460 -0.187 0.000 1.622 101 Y HN 0.712 nan 8.280 nan 0.000 0.675 102 D N 1.766 122.103 120.400 -0.104 0.000 2.551 102 D HA 0.471 5.110 4.640 -0.001 0.000 0.223 102 D C -0.004 176.033 176.300 -0.437 0.000 1.144 102 D CA 0.481 54.225 54.000 -0.427 0.000 1.025 102 D CB -0.297 40.374 40.800 -0.215 0.000 1.085 102 D HN 0.485 nan 8.370 nan 0.000 0.506 103 I N 0.743 121.030 120.570 -0.473 0.000 2.787 103 I HA 0.595 4.764 4.170 -0.001 0.000 0.294 103 I C -1.962 174.042 176.117 -0.189 0.000 1.365 103 I CA -0.538 60.556 61.300 -0.343 0.000 1.029 103 I CB 1.686 39.396 38.000 -0.483 0.000 1.313 103 I HN 0.224 nan 8.210 nan 0.000 0.431 104 A N 7.252 130.055 122.820 -0.029 0.000 2.539 104 A HA 0.857 5.176 4.320 -0.001 0.000 0.296 104 A C -2.071 175.633 177.584 0.200 0.000 1.073 104 A CA -0.580 51.539 52.037 0.137 0.000 0.700 104 A CB 1.916 20.922 19.000 0.010 0.000 1.296 104 A HN 0.621 nan 8.150 nan 0.000 0.405 105 L N 1.242 122.626 121.223 0.269 0.000 2.346 105 L HA 0.603 4.943 4.340 -0.001 0.000 0.276 105 L C -1.105 175.968 176.870 0.338 0.000 1.006 105 L CA -0.551 54.461 54.840 0.286 0.000 0.817 105 L CB 1.775 43.932 42.059 0.163 0.000 1.272 105 L HN 0.604 nan 8.230 nan 0.000 0.421 106 L N 3.367 124.773 121.223 0.305 0.000 2.325 106 L HA 0.568 4.907 4.340 -0.001 0.000 0.281 106 L C -0.200 176.595 176.870 -0.126 0.000 1.004 106 L CA -0.510 54.389 54.840 0.098 0.000 0.823 106 L CB 1.839 43.921 42.059 0.039 0.000 1.236 106 L HN 0.566 nan 8.230 nan 0.000 0.415 107 R N 3.807 123.976 120.500 -0.551 0.000 2.254 107 R HA 0.563 4.902 4.340 -0.001 0.000 0.318 107 R C -0.854 175.127 176.300 -0.532 0.000 1.031 107 R CA -0.567 54.852 56.100 -1.136 0.000 0.905 107 R CB 0.845 30.269 30.300 -1.460 0.000 1.050 107 R HN 0.624 nan 8.270 nan 0.000 0.456 108 L N 3.670 124.624 121.223 -0.449 0.000 2.418 108 L HA 0.236 4.575 4.340 -0.001 0.000 0.265 108 L C 1.473 178.215 176.870 -0.214 0.000 1.143 108 L CA -0.246 54.448 54.840 -0.244 0.000 0.809 108 L CB 1.326 43.281 42.059 -0.173 0.000 1.124 108 L HN 0.852 nan 8.230 nan 0.000 0.456 109 A N 2.210 124.949 122.820 -0.135 0.000 2.015 109 A HA -0.028 4.292 4.320 -0.001 0.000 0.219 109 A C 0.790 178.322 177.584 -0.087 0.000 1.163 109 A CA 1.087 53.064 52.037 -0.100 0.000 0.646 109 A CB -0.036 18.927 19.000 -0.062 0.000 0.806 109 A HN 0.821 nan 8.150 nan 0.000 0.448 110 Q N -1.256 118.493 119.800 -0.086 0.000 2.456 110 Q HA 0.473 4.812 4.340 -0.001 0.000 0.283 110 Q C -1.150 174.808 176.000 -0.069 0.000 1.084 110 Q CA -0.683 55.081 55.803 -0.063 0.000 0.801 110 Q CB 2.046 30.760 28.738 -0.040 0.000 1.434 110 Q HN 0.182 nan 8.270 nan 0.000 0.419 111 S N 1.116 116.787 115.700 -0.049 0.000 2.528 111 S HA 0.243 4.712 4.470 -0.001 0.000 0.277 111 S C 0.158 174.746 174.600 -0.020 0.000 1.297 111 S CA -0.675 57.505 58.200 -0.033 0.000 1.052 111 S CB 0.415 63.607 63.200 -0.013 0.000 0.917 111 S HN 0.404 nan 8.310 nan 0.000 0.492 112 V N 2.535 122.440 119.914 -0.015 0.000 3.003 112 V HA 0.445 4.564 4.120 -0.001 0.000 0.305 112 V C 0.456 176.554 176.094 0.007 0.000 1.078 112 V CA -0.549 61.746 62.300 -0.007 0.000 1.083 112 V CB 0.480 32.300 31.823 -0.006 0.000 1.039 112 V HN 0.683 nan 8.190 nan 0.000 0.481 113 T N 5.148 119.707 114.554 0.009 0.000 2.780 113 T HA 0.534 4.883 4.350 -0.001 0.000 0.294 113 T C -0.052 174.665 174.700 0.028 0.000 0.949 113 T CA -0.190 61.921 62.100 0.017 0.000 1.074 113 T CB 0.439 69.317 68.868 0.017 0.000 0.910 113 T HN 0.572 nan 8.240 nan 0.000 0.501 114 L N 4.680 125.920 121.223 0.027 0.000 2.350 114 L HA 0.532 4.871 4.340 -0.001 0.000 0.275 114 L C 0.538 177.425 176.870 0.028 0.000 1.099 114 L CA -0.603 54.256 54.840 0.031 0.000 0.808 114 L CB 0.645 42.719 42.059 0.026 0.000 1.149 114 L HN 0.810 nan 8.230 nan 0.000 0.442 115 N N -1.262 117.457 118.700 0.032 0.000 3.526 115 N HA 0.169 4.909 4.740 -0.001 0.000 0.328 115 N C 0.126 175.605 175.510 -0.052 0.000 1.601 115 N CA -0.387 52.669 53.050 0.009 0.000 0.834 115 N CB 0.295 38.822 38.487 0.066 0.000 1.983 115 N HN 0.253 nan 8.380 nan 0.000 0.579 116 S N -1.581 114.008 115.700 -0.185 0.000 2.442 116 S HA -0.066 4.403 4.470 -0.001 0.000 0.236 116 S C 0.614 174.979 174.600 -0.390 0.000 1.007 116 S CA 1.080 59.041 58.200 -0.398 0.000 0.965 116 S CB -0.674 62.073 63.200 -0.755 0.000 0.773 116 S HN 0.537 nan 8.310 nan 0.000 0.504 117 Y N 0.230 120.516 120.300 -0.022 0.000 2.462 117 Y HA 0.433 4.982 4.550 -0.001 0.000 0.253 117 Y C 0.364 176.270 175.900 0.010 0.000 1.095 117 Y CA -0.482 57.610 58.100 -0.014 0.000 1.283 117 Y CB 0.660 39.114 38.460 -0.010 0.000 1.138 117 Y HN 0.000 nan 8.280 nan 0.000 0.522 118 V N 2.325 122.325 119.914 0.143 0.000 2.357 118 V HA 0.405 4.525 4.120 -0.001 0.000 0.281 118 V C -0.633 175.501 176.094 0.065 0.000 1.015 118 V CA -0.679 61.683 62.300 0.103 0.000 0.827 118 V CB 1.093 32.970 31.823 0.090 0.000 1.018 118 V HN 0.008 nan 8.190 nan 0.000 0.432 119 Q N 2.917 122.758 119.800 0.069 0.000 2.484 119 Q HA 0.644 4.984 4.340 -0.001 0.000 0.285 119 Q C -0.733 175.315 176.000 0.079 0.000 1.097 119 Q CA -0.832 55.005 55.803 0.057 0.000 0.802 119 Q CB 3.154 31.915 28.738 0.039 0.000 1.444 119 Q HN 0.581 nan 8.270 nan 0.000 0.429 120 L N 0.520 121.787 121.223 0.074 0.000 2.426 120 L HA 0.442 4.781 4.340 -0.001 0.000 0.271 120 L C 0.977 177.911 176.870 0.105 0.000 1.169 120 L CA -0.416 54.476 54.840 0.087 0.000 0.836 120 L CB 0.287 42.390 42.059 0.073 0.000 1.112 120 L HN 0.603 nan 8.230 nan 0.000 0.465 121 G N 1.674 110.547 108.800 0.121 0.000 2.420 121 G HA2 0.468 4.427 3.960 -0.001 0.000 0.284 121 G HA3 0.468 4.427 3.960 -0.001 0.000 0.284 121 G C -0.487 174.483 174.900 0.116 0.000 1.177 121 G CA -0.461 44.727 45.100 0.147 0.000 0.841 121 G HN 0.329 nan 8.290 nan 0.000 0.527 122 V N 2.730 122.721 119.914 0.130 0.000 2.461 122 V HA 0.239 4.358 4.120 -0.001 0.000 0.275 122 V C 0.512 176.648 176.094 0.070 0.000 1.047 122 V CA -0.317 62.040 62.300 0.096 0.000 0.955 122 V CB 0.831 32.721 31.823 0.112 0.000 0.988 122 V HN 0.461 nan 8.190 nan 0.000 0.471 123 L N 7.287 128.528 121.223 0.029 0.000 2.357 123 L HA 0.494 4.833 4.340 -0.001 0.000 0.273 123 L C -1.875 174.964 176.870 -0.051 0.000 1.080 123 L CA -1.743 53.086 54.840 -0.019 0.000 0.803 123 L CB 1.412 43.467 42.059 -0.007 0.000 1.174 123 L HN 0.458 nan 8.230 nan 0.000 0.443 124 P HA 0.115 nan 4.420 nan 0.000 0.272 124 P C -0.738 176.518 177.300 -0.073 0.000 1.230 124 P CA -0.589 62.410 63.100 -0.168 0.000 0.788 124 P CB 0.628 32.047 31.700 -0.468 0.000 0.949 125 R N 1.062 121.546 120.500 -0.026 0.000 2.643 125 R HA 0.372 4.711 4.340 -0.001 0.000 0.270 125 R C 0.042 176.335 176.300 -0.012 0.000 1.061 125 R CA -0.412 55.683 56.100 -0.008 0.000 1.107 125 R CB 0.083 30.388 30.300 0.007 0.000 0.999 125 R HN 0.610 nan 8.270 nan 0.000 0.460 126 A N 2.436 125.252 122.820 -0.007 0.000 2.584 126 A HA 0.279 4.599 4.320 -0.001 0.000 0.239 126 A C 1.306 178.885 177.584 -0.010 0.000 1.043 126 A CA 0.892 52.924 52.037 -0.008 0.000 0.756 126 A CB -0.449 18.549 19.000 -0.003 0.000 0.963 126 A HN 1.134 nan 8.150 nan 0.000 0.511 127 G N 1.871 110.660 108.800 -0.018 0.000 2.225 127 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.254 127 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.254 127 G C 0.538 175.439 174.900 0.000 0.000 0.988 127 G CA 0.500 45.589 45.100 -0.018 0.000 0.625 127 G HN 1.332 nan 8.290 nan 0.000 0.527 128 T N 2.599 117.166 114.554 0.021 0.000 2.908 128 T HA 0.449 4.798 4.350 -0.001 0.000 0.301 128 T C 0.354 175.101 174.700 0.080 0.000 1.019 128 T CA 0.539 62.677 62.100 0.063 0.000 1.152 128 T CB 0.994 69.935 68.868 0.121 0.000 0.966 128 T HN 0.300 nan 8.240 nan 0.000 0.540 129 I N 3.712 124.317 120.570 0.058 0.000 2.498 129 I HA 0.377 4.546 4.170 -0.001 0.000 0.290 129 I C 0.000 176.128 176.117 0.018 0.000 1.032 129 I CA -0.806 60.518 61.300 0.041 0.000 1.073 129 I CB 1.677 39.683 38.000 0.011 0.000 1.251 129 I HN 0.499 nan 8.210 nan 0.000 0.426 130 L N 4.271 125.489 121.223 -0.010 0.000 2.334 130 L HA 0.579 4.918 4.340 -0.001 0.000 0.277 130 L C 0.851 177.694 176.870 -0.045 0.000 1.075 130 L CA -0.516 54.283 54.840 -0.069 0.000 0.804 130 L CB 1.509 43.469 42.059 -0.166 0.000 1.174 130 L HN 0.728 nan 8.230 nan 0.000 0.438 131 A N 2.632 125.424 122.820 -0.046 0.000 2.406 131 A HA 0.100 4.419 4.320 -0.001 0.000 0.243 131 A C 0.089 177.649 177.584 -0.039 0.000 1.082 131 A CA -0.275 51.743 52.037 -0.031 0.000 0.786 131 A CB -0.001 18.983 19.000 -0.025 0.000 1.029 131 A HN 0.820 nan 8.150 nan 0.000 0.495 132 N N 0.341 119.023 118.700 -0.031 0.000 2.395 132 N HA -0.035 4.704 4.740 -0.001 0.000 0.246 132 N C 0.504 175.991 175.510 -0.038 0.000 1.246 132 N CA 1.306 54.334 53.050 -0.038 0.000 0.879 132 N CB 0.022 38.487 38.487 -0.037 0.000 1.098 132 N HN 0.779 nan 8.380 nan 0.000 0.444 133 N N 0.124 118.797 118.700 -0.045 0.000 2.725 133 N HA -0.218 4.522 4.740 -0.001 0.000 0.249 133 N C -1.358 174.131 175.510 -0.035 0.000 1.103 133 N CA 0.932 53.960 53.050 -0.037 0.000 0.707 133 N CB -1.209 37.273 38.487 -0.008 0.000 1.043 133 N HN 0.455 nan 8.380 nan 0.000 0.553 134 S N 0.936 116.595 115.700 -0.067 0.000 2.564 134 S HA 0.282 4.751 4.470 -0.001 0.000 0.278 134 S C -2.261 172.289 174.600 -0.084 0.000 1.333 134 S CA -0.680 57.478 58.200 -0.070 0.000 1.048 134 S CB 1.065 64.197 63.200 -0.112 0.000 0.900 134 S HN 0.182 nan 8.310 nan 0.000 0.505 135 P HA 0.316 nan 4.420 nan 0.000 0.277 135 P C -0.963 176.372 177.300 0.058 0.000 1.354 135 P CA -0.202 62.971 63.100 0.121 0.000 0.891 135 P CB -0.343 31.520 31.700 0.272 0.000 1.058 136 c N 3.989 122.467 118.600 -0.203 0.000 2.848 136 c HA 0.587 5.156 4.570 -0.001 0.000 0.317 136 c C -0.390 173.500 174.090 -0.333 0.000 1.260 136 c CA -0.449 55.812 56.329 -0.113 0.000 1.656 136 c CB 1.219 43.605 42.510 -0.207 0.000 2.174 136 c HN 0.453 nan 8.230 nan 0.000 0.479 137 Y N 0.667 120.977 120.300 0.018 0.000 2.429 137 Y HA 0.650 5.199 4.550 -0.001 0.000 0.342 137 Y C 0.093 175.904 175.900 -0.149 0.000 1.004 137 Y CA -0.553 57.514 58.100 -0.054 0.000 1.075 137 Y CB 1.253 39.653 38.460 -0.100 0.000 1.214 137 Y HN 0.586 nan 8.280 nan 0.000 0.455 138 I N 3.482 124.053 120.570 0.002 0.000 2.392 138 I HA 0.471 4.640 4.170 -0.001 0.000 0.295 138 I C -0.364 175.701 176.117 -0.086 0.000 0.985 138 I CA -0.148 61.140 61.300 -0.020 0.000 1.221 138 I CB 0.880 38.940 38.000 0.100 0.000 1.366 138 I HN 0.797 nan 8.210 nan 0.000 0.467 139 T N 2.803 117.256 114.554 -0.168 0.000 2.942 139 T HA 0.978 5.327 4.350 -0.001 0.000 0.289 139 T C -0.186 174.428 174.700 -0.143 0.000 1.044 139 T CA -0.494 61.463 62.100 -0.237 0.000 1.023 139 T CB 1.948 70.554 68.868 -0.438 0.000 1.123 139 T HN 1.056 nan 8.240 nan 0.000 0.512 140 G N -0.767 107.906 108.800 -0.212 0.000 2.352 140 G HA2 0.273 4.232 3.960 -0.001 0.000 0.302 140 G HA3 0.273 4.232 3.960 -0.001 0.000 0.302 140 G C -1.122 173.726 174.900 -0.086 0.000 1.370 140 G CA -0.848 44.187 45.100 -0.108 0.000 0.918 140 G HN 0.699 nan 8.290 nan 0.000 0.610 141 W N 1.029 122.352 121.300 0.039 0.000 3.102 141 W HA 0.390 5.049 4.660 -0.001 0.000 0.401 141 W C 1.164 177.658 176.519 -0.042 0.000 1.070 141 W CA -0.046 57.240 57.345 -0.098 0.000 1.921 141 W CB 0.961 30.175 29.460 -0.409 0.000 1.118 141 W HN 0.847 nan 8.180 nan 0.000 0.647 142 G N 0.968 109.940 108.800 0.287 0.000 2.653 142 G HA2 0.309 4.268 3.960 -0.001 0.000 0.265 142 G HA3 0.309 4.268 3.960 -0.001 0.000 0.265 142 G C 0.072 175.062 174.900 0.150 0.000 1.237 142 G CA -0.713 44.527 45.100 0.233 0.000 0.946 142 G HN -0.045 nan 8.290 nan 0.000 0.522 143 L N 0.144 121.445 121.223 0.130 0.000 2.615 143 L HA -0.008 4.332 4.340 -0.001 0.000 0.284 143 L C 2.119 179.039 176.870 0.082 0.000 1.237 143 L CA 0.495 55.394 54.840 0.098 0.000 0.905 143 L CB 0.388 42.499 42.059 0.087 0.000 1.149 143 L HN 0.811 nan 8.230 nan 0.000 0.499 144 T N -0.139 114.457 114.554 0.070 0.000 3.081 144 T HA 0.120 4.469 4.350 -0.001 0.000 0.255 144 T C 0.898 175.629 174.700 0.052 0.000 1.113 144 T CA 0.199 62.335 62.100 0.060 0.000 1.082 144 T CB 0.234 69.135 68.868 0.055 0.000 0.939 144 T HN 0.598 nan 8.240 nan 0.000 0.506 148 N N 0.161 118.888 118.700 0.044 0.000 2.741 148 N HA -0.159 4.581 4.740 -0.001 0.000 0.251 148 N C 0.715 176.250 175.510 0.041 0.000 1.112 148 N CA 1.539 54.614 53.050 0.041 0.000 0.750 148 N CB -0.941 37.565 38.487 0.032 0.000 1.119 148 N HN 0.928 nan 8.380 nan 0.000 0.561 149 G N -0.180 108.648 108.800 0.047 0.000 2.783 149 G HA2 0.458 4.417 3.960 -0.001 0.000 0.182 149 G HA3 0.458 4.417 3.960 -0.001 0.000 0.182 149 G C 0.142 175.074 174.900 0.052 0.000 1.516 149 G CA 0.367 45.495 45.100 0.046 0.000 1.079 149 G HN 0.383 nan 8.290 nan 0.000 0.573 150 Q N -1.470 118.363 119.800 0.055 0.000 2.501 150 Q HA 0.588 4.927 4.340 -0.001 0.000 0.288 150 Q C -0.940 175.101 176.000 0.069 0.000 1.051 150 Q CA -0.988 54.851 55.803 0.060 0.000 0.788 150 Q CB 1.609 30.376 28.738 0.048 0.000 1.469 150 Q HN 0.351 nan 8.270 nan 0.000 0.416 151 L N 1.451 122.720 121.223 0.076 0.000 2.529 151 L HA 0.205 4.545 4.340 -0.001 0.000 0.287 151 L C 0.476 177.391 176.870 0.074 0.000 1.241 151 L CA 0.067 54.956 54.840 0.082 0.000 0.857 151 L CB 0.097 42.194 42.059 0.064 0.000 1.113 151 L HN 0.839 nan 8.230 nan 0.000 0.504 152 A N 2.815 125.696 122.820 0.101 0.000 2.407 152 A HA 0.162 4.482 4.320 -0.001 0.000 0.248 152 A C 0.808 178.466 177.584 0.123 0.000 1.082 152 A CA -0.187 51.913 52.037 0.105 0.000 0.785 152 A CB 0.555 19.618 19.000 0.105 0.000 1.020 152 A HN 0.908 nan 8.150 nan 0.000 0.489 153 Q N -0.072 119.780 119.800 0.087 0.000 2.163 153 Q HA -0.000 4.339 4.340 -0.001 0.000 0.198 153 Q C 0.697 176.784 176.000 0.145 0.000 0.954 153 Q CA 1.405 57.248 55.803 0.067 0.000 0.851 153 Q CB -0.077 28.674 28.738 0.022 0.000 0.928 153 Q HN 0.949 nan 8.270 nan 0.000 0.459 154 T N -1.472 113.135 114.554 0.088 0.000 2.943 154 T HA 0.445 4.794 4.350 -0.001 0.000 0.284 154 T C -0.201 174.434 174.700 -0.109 0.000 1.015 154 T CA -0.899 61.174 62.100 -0.045 0.000 1.042 154 T CB 1.401 70.138 68.868 -0.218 0.000 1.055 154 T HN -0.002 nan 8.240 nan 0.000 0.500 155 L N 2.421 123.401 121.223 -0.404 0.000 2.477 155 L HA 0.237 4.577 4.340 -0.001 0.000 0.272 155 L C -0.019 176.718 176.870 -0.222 0.000 1.157 155 L CA 0.468 54.909 54.840 -0.665 0.000 0.889 155 L CB 0.029 41.701 42.059 -0.646 0.000 1.158 155 L HN 0.578 nan 8.230 nan 0.000 0.473 156 Q N 5.136 124.802 119.800 -0.224 0.000 2.245 156 Q HA 0.378 4.717 4.340 -0.001 0.000 0.256 156 Q C -0.953 175.006 176.000 -0.068 0.000 0.942 156 Q CA -0.369 55.390 55.803 -0.072 0.000 0.896 156 Q CB 1.862 30.580 28.738 -0.034 0.000 1.272 156 Q HN 0.734 nan 8.270 nan 0.000 0.442 157 Q N -0.217 119.598 119.800 0.025 0.000 2.347 157 Q HA 0.849 5.188 4.340 -0.001 0.000 0.271 157 Q C -1.640 174.469 176.000 0.182 0.000 1.064 157 Q CA -1.030 54.809 55.803 0.060 0.000 0.800 157 Q CB 2.074 30.862 28.738 0.084 0.000 1.304 157 Q HN 0.516 nan 8.270 nan 0.000 0.438 158 A N 2.555 125.495 122.820 0.200 0.000 2.355 158 A HA 0.477 4.796 4.320 -0.001 0.000 0.317 158 A C -1.848 175.813 177.584 0.129 0.000 1.094 158 A CA -0.676 51.471 52.037 0.184 0.000 0.764 158 A CB 1.035 20.093 19.000 0.097 0.000 1.230 158 A HN 0.748 nan 8.150 nan 0.000 0.448 159 Y N 2.530 122.764 120.300 -0.110 0.000 2.531 159 Y HA 0.477 5.026 4.550 -0.001 0.000 0.347 159 Y C -0.786 174.960 175.900 -0.256 0.000 1.024 159 Y CA -0.456 57.346 58.100 -0.497 0.000 1.306 159 Y CB 0.617 38.863 38.460 -0.357 0.000 1.149 159 Y HN 0.474 nan 8.280 nan 0.000 0.527 160 L N 10.726 131.490 121.223 -0.766 0.000 2.433 160 L HA 0.515 4.854 4.340 -0.001 0.000 0.256 160 L C -2.618 173.908 176.870 -0.573 0.000 1.063 160 L CA -2.149 52.397 54.840 -0.491 0.000 0.922 160 L CB 1.101 43.038 42.059 -0.204 0.000 1.238 160 L HN 0.453 nan 8.230 nan 0.000 0.466 161 P HA 0.252 nan 4.420 nan 0.000 0.280 161 P C -0.233 176.936 177.300 -0.218 0.000 1.244 161 P CA -0.278 62.557 63.100 -0.442 0.000 0.784 161 P CB 0.664 32.162 31.700 -0.336 0.000 0.913 162 T N -0.251 114.197 114.554 -0.176 0.000 2.802 162 T HA 0.256 4.606 4.350 -0.001 0.000 0.305 162 T C 0.114 174.777 174.700 -0.062 0.000 1.053 162 T CA -0.375 61.657 62.100 -0.114 0.000 1.058 162 T CB 0.071 68.868 68.868 -0.119 0.000 0.988 162 T HN 0.136 nan 8.240 nan 0.000 0.539 163 V N 3.389 123.287 119.914 -0.027 0.000 2.376 163 V HA 0.317 4.436 4.120 -0.001 0.000 0.287 163 V C 0.052 176.125 176.094 -0.036 0.000 1.015 163 V CA -1.138 61.141 62.300 -0.034 0.000 0.834 163 V CB 0.972 32.800 31.823 0.009 0.000 1.001 163 V HN 1.147 nan 8.190 nan 0.000 0.428 164 D N 2.927 123.298 120.400 -0.049 0.000 2.362 164 D HA -0.094 4.546 4.640 -0.001 0.000 0.238 164 D C 1.131 177.433 176.300 0.004 0.000 1.212 164 D CA -0.142 53.856 54.000 -0.004 0.000 0.902 164 D CB 0.647 41.450 40.800 0.005 0.000 1.180 164 D HN 0.456 nan 8.370 nan 0.000 0.445 165 Y N 1.097 121.374 120.300 -0.038 0.000 2.102 165 Y HA -0.298 4.251 4.550 -0.001 0.000 0.280 165 Y C 2.444 178.326 175.900 -0.030 0.000 1.178 165 Y CA 2.991 61.077 58.100 -0.023 0.000 1.146 165 Y CB -0.769 37.682 38.460 -0.016 0.000 0.968 165 Y HN 0.497 nan 8.280 nan 0.000 0.504 166 A N -0.009 122.738 122.820 -0.122 0.000 1.933 166 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 166 A C 2.349 179.781 177.584 -0.254 0.000 1.175 166 A CA 1.914 53.841 52.037 -0.183 0.000 0.628 166 A CB -1.001 17.975 19.000 -0.039 0.000 0.814 166 A HN 0.584 nan 8.150 nan 0.000 0.444 167 I N -1.449 118.969 120.570 -0.254 0.000 2.277 167 I HA -0.221 3.948 4.170 -0.001 0.000 0.243 167 I C 2.600 178.426 176.117 -0.485 0.000 1.094 167 I CA 0.805 61.869 61.300 -0.394 0.000 1.393 167 I CB -0.466 37.258 38.000 -0.460 0.000 1.078 167 I HN 0.464 nan 8.210 nan 0.000 0.417 168 c N 1.190 119.588 118.600 -0.336 0.000 2.403 168 c HA -0.127 4.442 4.570 -0.001 0.000 0.277 168 c C 2.308 176.381 174.090 -0.029 0.000 1.248 168 c CA 1.460 57.726 56.329 -0.105 0.000 1.762 168 c CB -1.071 41.451 42.510 0.019 0.000 2.014 168 c HN 0.571 nan 8.230 nan 0.000 0.486 169 S N 0.591 116.125 115.700 -0.275 0.000 4.120 169 S HA 0.244 4.713 4.470 -0.001 0.000 0.196 169 S C 0.919 175.463 174.600 -0.093 0.000 1.447 169 S CA 0.624 58.692 58.200 -0.221 0.000 0.939 169 S CB -0.256 62.588 63.200 -0.594 0.000 1.496 169 S HN 0.956 nan 8.310 nan 0.000 0.460 170 S N -0.229 115.518 115.700 0.079 0.000 2.512 170 S HA -0.340 4.129 4.470 -0.001 0.000 0.355 170 S C 0.535 175.083 174.600 -0.088 0.000 1.118 170 S CA 1.724 59.927 58.200 0.005 0.000 1.137 170 S CB -1.501 61.713 63.200 0.024 0.000 0.619 170 S HN 0.779 nan 8.310 nan 0.000 0.560 171 Y N -1.215 119.035 120.300 -0.083 0.000 2.698 171 Y HA 0.519 5.068 4.550 -0.001 0.000 0.185 171 Y C 1.730 177.520 175.900 -0.184 0.000 1.078 171 Y CA -0.581 57.448 58.100 -0.118 0.000 1.571 171 Y CB -0.765 37.690 38.460 -0.009 0.000 1.086 171 Y HN 0.187 nan 8.280 nan 0.000 0.487 172 W N 0.870 122.279 121.300 0.181 0.000 3.139 172 W HA 0.301 4.960 4.660 -0.002 0.000 0.260 172 W C 1.470 178.034 176.519 0.076 0.000 1.312 172 W CA 0.986 58.400 57.345 0.116 0.000 1.606 172 W CB -0.517 29.029 29.460 0.143 0.000 1.118 172 W HN 0.653 nan 8.180 nan 0.000 0.675 173 G N 0.867 109.806 108.800 0.231 0.000 2.652 173 G HA2 -0.500 3.459 3.960 -0.001 0.000 0.318 173 G HA3 -0.500 3.459 3.960 -0.001 0.000 0.318 173 G C 1.218 176.208 174.900 0.151 0.000 1.295 173 G CA 0.974 46.160 45.100 0.143 0.000 0.999 173 G HN 0.168 nan 8.290 nan 0.000 0.548 174 S N -0.600 115.177 115.700 0.128 0.000 2.507 174 S HA -0.016 4.454 4.470 -0.001 0.000 0.235 174 S C 2.356 177.042 174.600 0.143 0.000 0.988 174 S CA 2.092 60.362 58.200 0.117 0.000 0.944 174 S CB -0.497 62.753 63.200 0.084 0.000 0.762 174 S HN 0.742 nan 8.310 nan 0.000 0.526 175 T N 0.599 115.276 114.554 0.204 0.000 2.995 175 T HA 0.105 4.455 4.350 -0.001 0.000 0.269 175 T C 0.495 175.300 174.700 0.175 0.000 1.091 175 T CA 0.503 62.716 62.100 0.189 0.000 1.128 175 T CB 0.033 69.090 68.868 0.316 0.000 0.891 175 T HN 0.235 nan 8.240 nan 0.000 0.492 176 V N 2.562 122.593 119.914 0.195 0.000 2.509 176 V HA 0.403 4.522 4.120 -0.001 0.000 0.284 176 V C -0.545 175.692 176.094 0.237 0.000 1.047 176 V CA -0.611 61.776 62.300 0.146 0.000 0.952 176 V CB 0.949 32.817 31.823 0.076 0.000 0.988 176 V HN 0.045 nan 8.190 nan 0.000 0.469 177 K N 4.225 124.742 120.400 0.195 0.000 2.258 177 K HA 0.353 4.672 4.320 -0.001 0.000 0.236 177 K C 0.719 177.373 176.600 0.090 0.000 1.008 177 K CA -0.736 55.648 56.287 0.161 0.000 0.869 177 K CB 0.797 33.306 32.500 0.014 0.000 1.171 177 K HN 0.666 nan 8.250 nan 0.000 0.447 178 N N 0.692 119.267 118.700 -0.208 0.000 2.521 178 N HA -0.096 4.644 4.740 -0.001 0.000 0.188 178 N C 0.251 175.647 175.510 -0.190 0.000 1.146 178 N CA 0.378 53.179 53.050 -0.416 0.000 0.893 178 N CB 0.383 38.478 38.487 -0.653 0.000 0.975 178 N HN 0.493 nan 8.380 nan 0.000 0.451 179 S N -0.755 114.870 115.700 -0.126 0.000 2.631 179 S HA 0.209 4.678 4.470 -0.001 0.000 0.217 179 S C 0.731 175.336 174.600 0.009 0.000 0.958 179 S CA -0.191 57.959 58.200 -0.084 0.000 0.920 179 S CB 0.085 63.208 63.200 -0.128 0.000 0.776 179 S HN 0.148 nan 8.310 nan 0.000 0.517 180 M N 0.845 120.454 119.600 0.015 0.000 2.761 180 M HA 0.564 5.043 4.480 -0.001 0.000 0.305 180 M C -1.318 175.017 176.300 0.059 0.000 1.235 180 M CA -0.861 54.459 55.300 0.034 0.000 0.850 180 M CB 2.425 35.016 32.600 -0.014 0.000 1.744 180 M HN -0.113 nan 8.290 nan 0.000 0.480 181 V N 0.347 120.310 119.914 0.082 0.000 2.540 181 V HA 0.447 4.566 4.120 -0.001 0.000 0.302 181 V C -0.895 175.284 176.094 0.142 0.000 1.035 181 V CA -0.840 61.512 62.300 0.086 0.000 0.873 181 V CB 1.633 33.475 31.823 0.032 0.000 0.992 181 V HN 0.924 nan 8.190 nan 0.000 0.428 182 c N 3.572 122.231 118.600 0.099 0.000 2.391 182 c HA 0.966 5.536 4.570 -0.001 0.000 0.339 182 c C 0.487 174.654 174.090 0.129 0.000 1.205 182 c CA -0.385 56.028 56.329 0.140 0.000 1.937 182 c CB 0.899 43.483 42.510 0.123 0.000 2.341 182 c HN 1.076 nan 8.230 nan 0.000 0.516 183 A N 2.174 125.126 122.820 0.220 0.000 2.488 183 A HA 0.848 5.168 4.320 -0.001 0.000 0.298 183 A C 0.117 177.770 177.584 0.115 0.000 1.044 183 A CA 0.520 52.609 52.037 0.086 0.000 0.693 183 A CB 0.764 19.718 19.000 -0.076 0.000 1.272 183 A HN 2.394 nan 8.150 nan 0.000 0.402 184 G N 1.280 110.092 108.800 0.019 0.000 2.514 184 G HA2 0.353 4.312 3.960 -0.001 0.000 0.265 184 G HA3 0.353 4.312 3.960 -0.001 0.000 0.265 184 G C 1.470 176.424 174.900 0.090 0.000 1.150 184 G CA 1.724 46.839 45.100 0.026 0.000 0.959 184 G HN 2.905 nan 8.290 nan 0.000 0.556 185 G N -0.803 108.049 108.800 0.087 0.000 2.179 185 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.220 185 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.220 185 G C 0.828 175.740 174.900 0.021 0.000 0.990 185 G CA 1.368 46.512 45.100 0.073 0.000 0.646 185 G HN 2.143 nan 8.290 nan 0.000 0.517 186 D N 0.295 120.711 120.400 0.027 0.000 2.347 186 D HA 0.351 4.990 4.640 -0.001 0.000 0.213 186 D C 1.790 178.091 176.300 0.001 0.000 0.985 186 D CA 1.014 55.024 54.000 0.017 0.000 0.879 186 D CB -0.570 40.249 40.800 0.031 0.000 0.919 186 D HN 1.671 nan 8.370 nan 0.000 0.526 187 G N 0.595 109.394 108.800 -0.002 0.000 2.141 187 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.195 187 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.195 187 G C -0.002 174.903 174.900 0.007 0.000 1.012 187 G CA -0.221 44.873 45.100 -0.010 0.000 0.696 187 G HN 0.432 nan 8.290 nan 0.000 0.508 188 R N 0.405 120.930 120.500 0.042 0.000 2.655 188 R HA 0.352 4.691 4.340 -0.001 0.000 0.266 188 R C 1.006 177.336 176.300 0.050 0.000 0.981 188 R CA 1.557 57.687 56.100 0.050 0.000 1.098 188 R CB 0.277 30.608 30.300 0.051 0.000 0.928 188 R HN 1.197 nan 8.270 nan 0.000 0.425 189 S N -0.681 115.054 115.700 0.058 0.000 2.643 189 S HA 0.515 4.984 4.470 -0.001 0.000 0.266 189 S C -0.283 174.355 174.600 0.065 0.000 1.130 189 S CA -0.785 57.454 58.200 0.064 0.000 0.817 189 S CB 0.821 64.055 63.200 0.058 0.000 1.107 189 S HN 0.728 nan 8.310 nan 0.000 0.471 190 G N -0.763 108.067 108.800 0.050 0.000 2.588 190 G HA2 0.604 4.564 3.960 -0.001 0.000 0.281 190 G HA3 0.604 4.564 3.960 -0.001 0.000 0.281 190 G C -0.341 174.586 174.900 0.044 0.000 1.236 190 G CA -0.236 44.887 45.100 0.038 0.000 0.969 190 G HN 1.168 nan 8.290 nan 0.000 0.504 191 c N -2.148 116.489 118.600 0.061 0.000 3.332 191 c HA 0.522 5.092 4.570 -0.001 0.000 0.329 191 c C -0.758 173.390 174.090 0.097 0.000 1.434 191 c CA -0.730 55.644 56.329 0.075 0.000 1.314 191 c CB 1.301 43.858 42.510 0.078 0.000 1.664 191 c HN 0.792 nan 8.230 nan 0.000 0.457 192 Q N 0.847 120.708 119.800 0.102 0.000 2.368 192 Q HA 0.381 4.720 4.340 -0.001 0.000 0.331 192 Q C 1.044 177.140 176.000 0.160 0.000 1.086 192 Q CA 2.116 57.994 55.803 0.124 0.000 1.031 192 Q CB -0.097 28.708 28.738 0.112 0.000 1.125 192 Q HN 1.534 nan 8.270 nan 0.000 0.389 193 G N 2.286 111.198 108.800 0.187 0.000 2.213 193 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.236 193 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.236 193 G C 0.412 175.509 174.900 0.329 0.000 0.991 193 G CA 0.163 45.432 45.100 0.281 0.000 0.629 193 G HN 0.615 nan 8.290 nan 0.000 0.517 194 D N 0.736 121.263 120.400 0.212 0.000 2.392 194 D HA 0.221 4.860 4.640 -0.001 0.000 0.206 194 D C 1.422 177.791 176.300 0.114 0.000 1.046 194 D CA 0.620 54.727 54.000 0.179 0.000 0.865 194 D CB 0.207 41.077 40.800 0.117 0.000 0.969 194 D HN 0.345 nan 8.370 nan 0.000 0.509 195 S N -0.468 115.292 115.700 0.100 0.000 2.550 195 S HA 0.266 4.735 4.470 -0.001 0.000 0.285 195 S C 1.624 176.210 174.600 -0.025 0.000 1.326 195 S CA 0.992 59.229 58.200 0.063 0.000 1.037 195 S CB 0.860 64.122 63.200 0.104 0.000 0.838 195 S HN 0.485 nan 8.310 nan 0.000 0.519 196 G N 1.481 110.245 108.800 -0.061 0.000 2.363 196 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.238 196 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.238 196 G C 0.483 175.385 174.900 0.003 0.000 1.062 196 G CA 0.143 45.198 45.100 -0.074 0.000 0.629 196 G HN 1.178 nan 8.290 nan 0.000 0.514 197 G N 1.578 110.403 108.800 0.042 0.000 2.667 197 G HA2 0.537 4.496 3.960 -0.001 0.000 0.250 197 G HA3 0.537 4.496 3.960 -0.001 0.000 0.250 197 G C -1.724 173.187 174.900 0.018 0.000 1.212 197 G CA -0.009 45.121 45.100 0.051 0.000 0.874 197 G HN 0.433 nan 8.290 nan 0.000 0.561 198 P HA 0.156 nan 4.420 nan 0.000 0.271 198 P C -0.690 176.399 177.300 -0.352 0.000 1.216 198 P CA -0.386 62.513 63.100 -0.336 0.000 0.776 198 P CB 1.315 32.543 31.700 -0.785 0.000 0.881 199 L N 4.695 125.699 121.223 -0.365 0.000 2.295 199 L HA 0.333 4.673 4.340 -0.001 0.000 0.281 199 L C -0.251 176.444 176.870 -0.293 0.000 1.018 199 L CA -0.360 54.208 54.840 -0.455 0.000 0.841 199 L CB -0.132 41.387 42.059 -0.900 0.000 1.218 199 L HN 0.353 nan 8.230 nan 0.000 0.424 200 H N 4.270 123.299 119.070 -0.068 0.000 2.604 200 H HA 0.393 4.948 4.556 -0.001 0.000 0.306 200 H C -0.688 174.811 175.328 0.284 0.000 1.075 200 H CA -0.513 55.621 56.048 0.142 0.000 1.357 200 H CB 1.038 30.849 29.762 0.081 0.000 1.426 200 H HN 0.585 nan 8.280 nan 0.000 0.470 201 c N 3.625 122.486 118.600 0.435 0.000 2.561 201 c HA 0.239 4.808 4.570 -0.001 0.000 0.319 201 c C 0.309 174.480 174.090 0.135 0.000 1.198 201 c CA -0.953 55.517 56.329 0.235 0.000 1.665 201 c CB 1.484 43.912 42.510 -0.137 0.000 2.258 201 c HN 0.618 nan 8.230 nan 0.000 0.493 202 L N 3.246 124.425 121.223 -0.073 0.000 2.268 202 L HA 0.556 4.895 4.340 -0.001 0.000 0.289 202 L C -0.442 176.328 176.870 -0.167 0.000 1.064 202 L CA 0.411 55.033 54.840 -0.365 0.000 0.824 202 L CB 0.365 42.167 42.059 -0.428 0.000 1.202 202 L HN 0.569 nan 8.230 nan 0.000 0.433 203 V N 5.646 125.500 119.914 -0.100 0.000 2.384 203 V HA 0.347 4.466 4.120 -0.001 0.000 0.287 203 V C 0.395 176.467 176.094 -0.036 0.000 1.020 203 V CA -0.845 61.434 62.300 -0.036 0.000 0.850 203 V CB 1.192 33.051 31.823 0.060 0.000 0.987 203 V HN 0.894 nan 8.190 nan 0.000 0.436 204 N N 3.790 122.468 118.700 -0.036 0.000 2.705 204 N HA -0.205 4.535 4.740 -0.001 0.000 0.255 204 N C 1.059 176.546 175.510 -0.038 0.000 1.008 204 N CA 0.458 53.492 53.050 -0.027 0.000 0.742 204 N CB -0.645 37.838 38.487 -0.006 0.000 0.906 204 N HN 1.377 nan 8.380 nan 0.000 0.541 205 G N -0.336 108.422 108.800 -0.070 0.000 2.402 205 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.300 205 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.300 205 G C -0.131 174.719 174.900 -0.083 0.000 0.987 205 G CA 0.873 45.919 45.100 -0.090 0.000 0.881 205 G HN 0.620 nan 8.290 nan 0.000 0.512 206 Q N -1.511 118.239 119.800 -0.084 0.000 2.365 206 Q HA 0.502 4.841 4.340 -0.001 0.000 0.269 206 Q C -0.655 175.278 176.000 -0.111 0.000 1.061 206 Q CA -1.075 54.708 55.803 -0.035 0.000 0.816 206 Q CB 1.524 30.286 28.738 0.040 0.000 1.325 206 Q HN 0.295 nan 8.270 nan 0.000 0.446 207 Y N 0.913 121.292 120.300 0.131 0.000 2.544 207 Y HA 0.253 4.802 4.550 -0.001 0.000 0.330 207 Y C 0.329 176.371 175.900 0.236 0.000 1.136 207 Y CA 0.183 58.416 58.100 0.221 0.000 1.417 207 Y CB 0.548 39.173 38.460 0.274 0.000 1.229 207 Y HN 0.555 nan 8.280 nan 0.000 0.532 208 A N 2.714 125.777 122.820 0.404 0.000 2.384 208 A HA 0.744 5.063 4.320 -0.001 0.000 0.312 208 A C -1.261 176.537 177.584 0.357 0.000 1.113 208 A CA -0.853 51.377 52.037 0.323 0.000 0.779 208 A CB 1.052 20.198 19.000 0.243 0.000 1.307 208 A HN 0.442 nan 8.150 nan 0.000 0.436 209 V N 3.228 123.253 119.914 0.184 0.000 2.339 209 V HA 0.165 4.285 4.120 -0.001 0.000 0.261 209 V C 0.814 176.888 176.094 -0.032 0.000 1.058 209 V CA 0.021 62.367 62.300 0.076 0.000 0.897 209 V CB -0.380 31.459 31.823 0.026 0.000 1.052 209 V HN 1.010 nan 8.190 nan 0.000 0.480 210 H N 3.148 122.196 119.070 -0.038 0.000 2.547 210 H HA 0.233 4.788 4.556 -0.001 0.000 0.272 210 H C 1.161 176.451 175.328 -0.063 0.000 0.971 210 H CA 0.780 56.803 56.048 -0.041 0.000 1.245 210 H CB 1.358 31.079 29.762 -0.068 0.000 1.440 210 H HN 0.677 nan 8.280 nan 0.000 0.540 211 G N 0.550 109.325 108.800 -0.043 0.000 2.482 211 G HA2 0.460 4.419 3.960 -0.001 0.000 0.317 211 G HA3 0.460 4.419 3.960 -0.001 0.000 0.317 211 G C -1.252 173.713 174.900 0.107 0.000 1.241 211 G CA -0.275 44.805 45.100 -0.034 0.000 0.967 211 G HN -0.005 nan 8.290 nan 0.000 0.482 212 V N 1.817 121.858 119.914 0.213 0.000 2.380 212 V HA 0.288 4.407 4.120 -0.001 0.000 0.286 212 V C 0.379 176.560 176.094 0.145 0.000 1.015 212 V CA -0.691 61.687 62.300 0.130 0.000 0.834 212 V CB 1.274 33.105 31.823 0.014 0.000 1.009 212 V HN 0.859 nan 8.190 nan 0.000 0.428 213 T N 3.175 117.817 114.554 0.147 0.000 2.905 213 T HA 0.057 4.406 4.350 -0.001 0.000 0.299 213 T C 1.033 175.668 174.700 -0.109 0.000 1.024 213 T CA 1.005 63.006 62.100 -0.166 0.000 1.151 213 T CB 1.075 69.876 68.868 -0.112 0.000 0.987 213 T HN 0.791 nan 8.240 nan 0.000 0.535 214 S N 2.036 117.590 115.700 -0.244 0.000 3.066 214 S HA 0.477 4.947 4.470 -0.001 0.000 0.235 214 S C -0.177 174.441 174.600 0.029 0.000 0.995 214 S CA -0.420 57.774 58.200 -0.011 0.000 0.835 214 S CB 0.210 63.404 63.200 -0.012 0.000 0.814 214 S HN 0.679 nan 8.310 nan 0.000 0.594 215 F N 0.320 120.099 119.950 -0.284 0.000 2.685 215 F HA 0.775 5.301 4.527 -0.001 0.000 0.315 215 F C -0.011 175.676 175.800 -0.189 0.000 1.126 215 F CA -0.630 57.224 58.000 -0.243 0.000 0.950 215 F CB 1.360 40.203 39.000 -0.261 0.000 1.360 215 F HN 0.102 nan 8.300 nan 0.000 0.469 216 V N -0.945 119.143 119.914 0.289 0.000 5.598 216 V HA 0.581 4.700 4.120 -0.001 0.000 0.109 216 V C 0.810 177.248 176.094 0.573 0.000 0.868 216 V CA -0.292 62.217 62.300 0.347 0.000 1.370 216 V CB 0.600 32.526 31.823 0.172 0.000 2.450 216 V HN 0.904 nan 8.190 nan 0.000 0.366 217 R N -0.806 119.774 120.500 0.133 0.000 2.279 217 R HA 0.493 4.833 4.340 -0.001 0.000 0.195 217 R C 1.920 178.241 176.300 0.036 0.000 0.905 217 R CA 0.281 56.422 56.100 0.068 0.000 1.044 217 R CB 0.261 30.587 30.300 0.043 0.000 1.056 217 R HN 0.621 nan 8.270 nan 0.000 0.535 218 L N -0.102 121.131 121.223 0.017 0.000 2.554 218 L HA 0.228 4.567 4.340 -0.001 0.000 0.226 218 L C 0.678 177.552 176.870 0.007 0.000 1.137 218 L CA 0.302 55.139 54.840 -0.004 0.000 0.863 218 L CB 0.318 42.354 42.059 -0.037 0.000 0.985 218 L HN 0.239 nan 8.230 nan 0.000 0.451 219 G N -2.280 106.538 108.800 0.029 0.000 2.317 219 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.445 219 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.445 219 G C -0.399 174.530 174.900 0.048 0.000 1.486 219 G CA -0.714 44.406 45.100 0.033 0.000 0.991 219 G HN -0.167 nan 8.290 nan 0.000 0.660 220 c N 0.236 118.867 118.600 0.051 0.000 2.511 220 c HA 0.455 5.024 4.570 -0.001 0.000 0.300 220 c C 0.858 174.982 174.090 0.056 0.000 1.436 220 c CA 0.725 57.091 56.329 0.062 0.000 1.628 220 c CB -2.515 40.030 42.510 0.058 0.000 1.599 220 c HN 1.391 nan 8.230 nan 0.000 0.599 221 V N -0.852 119.054 119.914 -0.013 0.000 2.416 221 V HA -0.033 4.086 4.120 -0.001 0.000 0.314 221 V C -0.056 175.979 176.094 -0.099 0.000 1.724 221 V CA -0.619 61.644 62.300 -0.062 0.000 1.127 221 V CB -1.077 30.693 31.823 -0.088 0.000 1.613 221 V HN 0.276 nan 8.190 nan 0.000 0.493 222 T N 6.041 120.529 114.554 -0.111 0.000 2.867 222 T HA 0.369 4.718 4.350 -0.001 0.000 0.297 222 T C 0.976 175.525 174.700 -0.252 0.000 0.989 222 T CA 0.819 62.838 62.100 -0.136 0.000 1.159 222 T CB 0.090 68.887 68.868 -0.118 0.000 0.928 222 T HN 0.876 nan 8.240 nan 0.000 0.538 223 R N 0.765 121.071 120.500 -0.325 0.000 3.878 223 R HA -0.122 4.217 4.340 -0.001 0.000 0.330 223 R C -0.443 175.504 176.300 -0.588 0.000 1.186 223 R CA 0.638 56.323 56.100 -0.691 0.000 0.885 223 R CB -0.847 28.918 30.300 -0.891 0.000 1.377 223 R HN 0.448 nan 8.270 nan 0.000 0.523 224 K N 0.231 120.421 120.400 -0.349 0.000 2.954 224 K HA 0.254 4.573 4.320 -0.001 0.000 0.171 224 K C -2.503 174.188 176.600 0.152 0.000 1.079 224 K CA -1.620 54.450 56.287 -0.363 0.000 0.908 224 K CB 1.576 33.760 32.500 -0.527 0.000 1.142 224 K HN -0.003 nan 8.250 nan 0.000 0.613 225 P HA -0.048 nan 4.420 nan 0.000 0.270 225 P C -0.036 177.452 177.300 0.312 0.000 1.221 225 P CA 0.134 63.410 63.100 0.294 0.000 0.788 225 P CB 0.318 32.195 31.700 0.294 0.000 0.904 226 T N 0.479 115.118 114.554 0.141 0.000 2.940 226 T HA 0.223 4.572 4.350 -0.001 0.000 0.309 226 T C 0.183 174.685 174.700 -0.330 0.000 1.056 226 T CA -0.036 61.992 62.100 -0.120 0.000 1.137 226 T CB -0.007 68.751 68.868 -0.183 0.000 0.976 226 T HN 0.099 nan 8.240 nan 0.000 0.547 227 V N 3.966 123.392 119.914 -0.813 0.000 2.495 227 V HA 0.582 4.702 4.120 -0.001 0.000 0.298 227 V C -0.716 174.836 176.094 -0.903 0.000 1.031 227 V CA -0.844 60.922 62.300 -0.889 0.000 0.871 227 V CB 1.034 31.796 31.823 -1.767 0.000 0.988 227 V HN 0.738 nan 8.190 nan 0.000 0.432 228 F N 0.709 120.471 119.950 -0.312 0.000 2.532 228 F HA 0.493 5.020 4.527 -0.001 0.000 0.321 228 F C 0.838 176.561 175.800 -0.129 0.000 1.089 228 F CA -0.739 57.157 58.000 -0.173 0.000 0.926 228 F CB 1.914 40.844 39.000 -0.115 0.000 1.168 228 F HN 0.334 nan 8.300 nan 0.000 0.459 229 T N 2.121 116.725 114.554 0.084 0.000 2.829 229 T HA 0.047 4.397 4.350 -0.001 0.000 0.293 229 T C 0.360 175.135 174.700 0.125 0.000 0.970 229 T CA -0.232 61.898 62.100 0.050 0.000 1.168 229 T CB -0.007 68.813 68.868 -0.081 0.000 0.911 229 T HN 0.473 nan 8.240 nan 0.000 0.535 230 R N 4.017 124.613 120.500 0.161 0.000 2.413 230 R HA 0.119 4.458 4.340 -0.001 0.000 0.333 230 R C 1.035 177.469 176.300 0.223 0.000 1.074 230 R CA -0.205 55.985 56.100 0.150 0.000 0.982 230 R CB -0.354 30.003 30.300 0.094 0.000 0.981 230 R HN 0.535 nan 8.270 nan 0.000 0.452 231 V N 3.032 123.035 119.914 0.147 0.000 2.380 231 V HA -0.308 3.811 4.120 -0.001 0.000 0.251 231 V C 2.119 178.303 176.094 0.150 0.000 1.063 231 V CA 2.371 64.769 62.300 0.164 0.000 1.055 231 V CB -0.421 31.426 31.823 0.039 0.000 0.657 231 V HN 0.945 nan 8.190 nan 0.000 0.455 232 S N 0.663 116.384 115.700 0.036 0.000 2.507 232 S HA 0.014 4.483 4.470 -0.001 0.000 0.235 232 S C 1.813 176.399 174.600 -0.023 0.000 0.988 232 S CA 0.914 59.110 58.200 -0.006 0.000 0.944 232 S CB -0.329 62.854 63.200 -0.029 0.000 0.762 232 S HN 0.583 nan 8.310 nan 0.000 0.526 233 A N -0.174 122.608 122.820 -0.063 0.000 2.235 233 A HA 0.317 4.636 4.320 -0.001 0.000 0.208 233 A C 1.017 178.300 177.584 -0.501 0.000 1.172 233 A CA 0.282 52.136 52.037 -0.305 0.000 0.786 233 A CB -0.509 18.235 19.000 -0.426 0.000 0.804 233 A HN 0.663 nan 8.150 nan 0.000 0.479 234 Y N -1.875 118.482 120.300 0.094 0.000 2.563 234 Y HA 0.249 4.799 4.550 -0.001 0.000 0.250 234 Y C 1.603 177.639 175.900 0.227 0.000 1.126 234 Y CA -0.850 57.369 58.100 0.199 0.000 1.231 234 Y CB 0.371 38.972 38.460 0.236 0.000 1.288 234 Y HN 0.112 nan 8.280 nan 0.000 0.537 235 I N -0.184 120.505 120.570 0.198 0.000 2.194 235 I HA -0.313 3.856 4.170 -0.001 0.000 0.246 235 I C 1.970 178.151 176.117 0.107 0.000 1.093 235 I CA 1.601 62.977 61.300 0.127 0.000 1.355 235 I CB -1.079 36.951 38.000 0.050 0.000 1.046 235 I HN 0.142 nan 8.210 nan 0.000 0.413 236 S N -0.568 115.199 115.700 0.111 0.000 2.387 236 S HA -0.194 4.275 4.470 -0.001 0.000 0.226 236 S C 1.640 176.298 174.600 0.098 0.000 1.026 236 S CA 0.848 59.091 58.200 0.071 0.000 0.972 236 S CB -0.394 62.846 63.200 0.067 0.000 0.814 236 S HN 0.583 nan 8.310 nan 0.000 0.477 237 W N 2.580 123.899 121.300 0.032 0.000 2.355 237 W HA -0.052 4.607 4.660 -0.001 0.000 0.309 237 W C 1.650 178.150 176.519 -0.031 0.000 1.206 237 W CA 1.002 58.361 57.345 0.024 0.000 1.284 237 W CB -0.530 29.023 29.460 0.154 0.000 1.145 237 W HN 0.166 nan 8.180 nan 0.000 0.502 238 I N 0.978 121.577 120.570 0.048 0.000 2.151 238 I HA -0.420 3.749 4.170 -0.001 0.000 0.243 238 I C 1.853 177.743 176.117 -0.378 0.000 1.080 238 I CA 2.179 63.329 61.300 -0.249 0.000 1.339 238 I CB -0.878 37.123 38.000 0.002 0.000 1.039 238 I HN 0.080 nan 8.210 nan 0.000 0.409 239 N N 0.762 119.329 118.700 -0.222 0.000 2.188 239 N HA -0.139 4.601 4.740 -0.001 0.000 0.184 239 N C 1.492 176.831 175.510 -0.286 0.000 1.018 239 N CA 1.320 54.233 53.050 -0.229 0.000 0.858 239 N CB -0.273 38.138 38.487 -0.127 0.000 0.989 239 N HN 0.378 nan 8.380 nan 0.000 0.426 240 N N -0.309 118.215 118.700 -0.294 0.000 2.188 240 N HA -0.088 4.652 4.740 -0.001 0.000 0.184 240 N C 1.438 176.711 175.510 -0.395 0.000 1.018 240 N CA 0.777 53.654 53.050 -0.288 0.000 0.858 240 N CB 0.044 38.390 38.487 -0.234 0.000 0.989 240 N HN -0.030 nan 8.380 nan 0.000 0.426 241 V N 1.388 120.919 119.914 -0.638 0.000 2.255 241 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 241 V C 2.067 177.782 176.094 -0.632 0.000 1.051 241 V CA 1.575 63.459 62.300 -0.694 0.000 1.018 241 V CB -0.476 30.736 31.823 -1.019 0.000 0.641 241 V HN 0.306 nan 8.190 nan 0.000 0.445 242 I N 0.292 120.400 120.570 -0.769 0.000 2.286 242 I HA -0.163 4.007 4.170 -0.001 0.000 0.245 242 I C 2.618 178.522 176.117 -0.356 0.000 1.104 242 I CA 1.268 62.054 61.300 -0.856 0.000 1.397 242 I CB -0.538 36.920 38.000 -0.903 0.000 1.072 242 I HN 0.277 nan 8.210 nan 0.000 0.417 243 A N 0.397 123.050 122.820 -0.278 0.000 2.076 243 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 243 A C 2.304 179.825 177.584 -0.105 0.000 1.160 243 A CA 2.124 54.071 52.037 -0.150 0.000 0.653 243 A CB -0.580 18.338 19.000 -0.137 0.000 0.801 243 A HN 0.539 nan 8.150 nan 0.000 0.455 244 S N -1.586 114.030 115.700 -0.140 0.000 2.540 244 S HA 0.206 4.675 4.470 -0.001 0.000 0.218 244 S C 0.417 175.008 174.600 -0.016 0.000 0.977 244 S CA -0.475 57.677 58.200 -0.079 0.000 0.918 244 S CB -0.144 62.996 63.200 -0.099 0.000 0.806 244 S HN 0.597 nan 8.310 nan 0.000 0.496 245 N N 0.000 118.720 118.700 0.033 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.158 53.050 0.179 0.000 0.885 245 N CB 0.000 38.681 38.487 0.324 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667