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 1fzz_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NDGTEQYVGV 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 0.000 176.121 176.094 0.044 0.000 1.182 16 V CA 0.000 62.324 62.300 0.041 0.000 1.235 16 V CB 0.000 31.833 31.823 0.017 0.000 1.184 17 V N 3.217 123.161 119.914 0.049 0.000 2.509 17 V HA 0.718 4.837 4.120 -0.001 0.000 0.284 17 V C 1.301 177.424 176.094 0.050 0.000 1.047 17 V CA 0.904 63.232 62.300 0.047 0.000 0.952 17 V CB 1.268 33.119 31.823 0.046 0.000 0.988 17 V HN 1.646 nan 8.190 nan 0.000 0.469 18 G N 3.422 112.251 108.800 0.048 0.000 2.221 18 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.265 18 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.265 18 G C 0.419 175.359 174.900 0.066 0.000 1.041 18 G CA 0.179 45.311 45.100 0.054 0.000 0.807 18 G HN 1.321 nan 8.290 nan 0.000 0.502 19 G N -1.316 107.520 108.800 0.061 0.000 2.642 19 G HA2 0.961 4.921 3.960 -0.001 0.000 0.291 19 G HA3 0.961 4.921 3.960 -0.001 0.000 0.291 19 G C 0.096 175.038 174.900 0.069 0.000 1.345 19 G CA 0.511 45.655 45.100 0.072 0.000 1.043 19 G HN 1.441 nan 8.290 nan 0.000 0.528 20 T N -2.809 111.791 114.554 0.077 0.000 2.896 20 T HA 0.538 4.887 4.350 -0.001 0.000 0.297 20 T C -0.636 174.101 174.700 0.062 0.000 1.108 20 T CA -0.706 61.437 62.100 0.070 0.000 1.004 20 T CB 2.243 71.162 68.868 0.085 0.000 1.159 20 T HN 0.558 nan 8.240 nan 0.000 0.499 21 E N 0.737 120.972 120.200 0.058 0.000 2.366 21 E HA 0.448 4.798 4.350 -0.001 0.000 0.266 21 E C 0.174 176.832 176.600 0.098 0.000 1.015 21 E CA -0.585 55.856 56.400 0.068 0.000 0.906 21 E CB 0.456 30.206 29.700 0.083 0.000 0.979 21 E HN 0.856 nan 8.360 nan 0.000 0.443 22 A N 4.279 127.175 122.820 0.127 0.000 2.371 22 A HA 0.128 4.447 4.320 -0.001 0.000 0.257 22 A C 0.049 177.712 177.584 0.133 0.000 1.089 22 A CA -0.446 51.687 52.037 0.160 0.000 0.794 22 A CB 0.817 19.982 19.000 0.274 0.000 1.029 22 A HN 0.799 nan 8.150 nan 0.000 0.488 23 Q N 0.687 120.481 119.800 -0.010 0.000 2.421 23 Q HA 0.181 4.521 4.340 -0.001 0.000 0.255 23 Q C 1.144 177.057 176.000 -0.145 0.000 1.013 23 Q CA 0.229 55.977 55.803 -0.091 0.000 0.895 23 Q CB 0.508 29.155 28.738 -0.152 0.000 1.271 23 Q HN 0.730 nan 8.270 nan 0.000 0.460 24 R N 1.137 121.483 120.500 -0.256 0.000 2.117 24 R HA -0.197 4.143 4.340 -0.001 0.000 0.243 24 R C 0.353 176.636 176.300 -0.029 0.000 1.143 24 R CA 1.964 57.895 56.100 -0.282 0.000 0.968 24 R CB -0.072 30.117 30.300 -0.185 0.000 0.863 24 R HN 0.857 nan 8.270 nan 0.000 0.444 25 N N -1.465 117.167 118.700 -0.113 0.000 2.275 25 N HA 0.072 4.812 4.740 -0.001 0.000 0.236 25 N C 0.239 175.564 175.510 -0.308 0.000 1.154 25 N CA -0.152 52.788 53.050 -0.184 0.000 0.866 25 N CB 0.847 39.150 38.487 -0.306 0.000 1.093 25 N HN -0.108 nan 8.380 nan 0.000 0.515 26 S N -0.464 114.982 115.700 -0.423 0.000 2.377 26 S HA 0.063 4.533 4.470 -0.001 0.000 0.223 26 S C -0.306 173.606 174.600 -1.147 0.000 1.030 26 S CA 0.565 58.225 58.200 -0.901 0.000 0.970 26 S CB -0.161 62.338 63.200 -1.168 0.000 0.830 26 S HN 0.614 nan 8.310 nan 0.000 0.473 27 W N 2.014 123.197 121.300 -0.195 0.000 2.148 27 W HA 0.396 5.056 4.660 -0.001 0.000 0.288 27 W C -2.249 174.245 176.519 -0.042 0.000 0.920 27 W CA -1.723 55.501 57.345 -0.201 0.000 1.904 27 W CB 0.354 29.646 29.460 -0.280 0.000 2.083 27 W HN 0.074 nan 8.180 nan 0.000 0.398 28 P HA -0.183 nan 4.420 nan 0.000 0.225 28 P C 1.494 178.891 177.300 0.162 0.000 1.148 28 P CA 1.626 64.797 63.100 0.119 0.000 0.779 28 P CB 0.168 31.889 31.700 0.036 0.000 0.780 29 S N -1.870 113.953 115.700 0.204 0.000 2.528 29 S HA -0.025 4.445 4.470 -0.001 0.000 0.219 29 S C 1.121 175.851 174.600 0.216 0.000 0.985 29 S CA -0.288 58.033 58.200 0.201 0.000 0.914 29 S CB -0.753 62.579 63.200 0.219 0.000 0.776 29 S HN 0.101 nan 8.310 nan 0.000 0.526 30 Q N 1.736 121.690 119.800 0.257 0.000 2.332 30 Q HA 0.506 4.845 4.340 -0.001 0.000 0.263 30 Q C -0.412 175.759 176.000 0.285 0.000 0.979 30 Q CA -0.240 55.712 55.803 0.249 0.000 0.885 30 Q CB 0.422 29.288 28.738 0.213 0.000 1.218 30 Q HN 0.622 nan 8.270 nan 0.000 0.405 31 I N -0.468 120.279 120.570 0.296 0.000 3.042 31 I HA 0.693 4.863 4.170 -0.001 0.000 0.310 31 I C -0.876 175.462 176.117 0.369 0.000 1.117 31 I CA -0.844 60.624 61.300 0.279 0.000 1.003 31 I CB 2.390 40.478 38.000 0.147 0.000 1.228 31 I HN 0.457 nan 8.210 nan 0.000 0.443 32 S N 3.105 118.924 115.700 0.197 0.000 2.449 32 S HA 0.690 5.159 4.470 -0.001 0.000 0.310 32 S C -0.977 173.652 174.600 0.048 0.000 1.096 32 S CA -0.552 57.728 58.200 0.134 0.000 1.095 32 S CB 0.807 63.871 63.200 -0.228 0.000 1.007 32 S HN 0.743 nan 8.310 nan 0.000 0.474 33 L N 5.827 127.059 121.223 0.014 0.000 2.257 33 L HA 0.526 4.865 4.340 -0.001 0.000 0.290 33 L C -0.467 176.393 176.870 -0.016 0.000 1.044 33 L CA 0.431 55.264 54.840 -0.010 0.000 0.810 33 L CB 0.914 42.963 42.059 -0.016 0.000 1.193 33 L HN 0.752 nan 8.230 nan 0.000 0.425 34 Q N 4.440 124.279 119.800 0.064 0.000 2.377 34 Q HA 0.475 4.814 4.340 -0.001 0.000 0.271 34 Q C -1.414 174.818 176.000 0.387 0.000 1.077 34 Q CA -0.728 55.176 55.803 0.169 0.000 0.820 34 Q CB 2.420 31.238 28.738 0.134 0.000 1.347 34 Q HN 0.679 nan 8.270 nan 0.000 0.444 35 Y N -2.036 118.440 120.300 0.293 0.000 2.876 35 Y HA 0.447 4.996 4.550 -0.002 0.000 0.318 35 Y C 0.817 176.772 175.900 0.090 0.000 1.275 35 Y CA -1.036 57.214 58.100 0.251 0.000 1.144 35 Y CB 0.205 38.715 38.460 0.085 0.000 1.376 35 Y HN 0.573 nan 8.280 nan 0.000 0.589 36 S N -0.173 115.433 115.700 -0.158 0.000 2.845 36 S HA 0.089 4.558 4.470 -0.001 0.000 0.246 36 S C -0.182 174.305 174.600 -0.187 0.000 0.987 36 S CA 0.382 58.483 58.200 -0.165 0.000 1.012 36 S CB -1.960 61.182 63.200 -0.097 0.000 0.793 36 S HN 0.594 nan 8.310 nan 0.000 0.544 37 S N -0.704 114.845 115.700 -0.251 0.000 2.697 37 S HA 0.723 5.193 4.470 -0.001 0.000 0.289 37 S C -1.199 173.179 174.600 -0.371 0.000 1.149 37 S CA -1.222 56.856 58.200 -0.204 0.000 0.850 37 S CB 0.522 63.660 63.200 -0.102 0.000 1.151 37 S HN 0.495 nan 8.310 nan 0.000 0.491 38 W N 0.585 121.788 121.300 -0.162 0.000 2.573 38 W HA 0.733 5.393 4.660 0.001 0.000 0.326 38 W C -0.183 176.185 176.519 -0.252 0.000 1.049 38 W CA -0.457 56.761 57.345 -0.212 0.000 1.220 38 W CB 1.675 31.054 29.460 -0.135 0.000 1.373 38 W HN 0.883 nan 8.180 nan 0.000 0.507 39 A N 2.061 124.759 122.820 -0.203 0.000 2.356 39 A HA 0.442 4.761 4.320 -0.001 0.000 0.310 39 A C -1.329 176.216 177.584 -0.065 0.000 1.075 39 A CA -0.856 51.062 52.037 -0.198 0.000 0.746 39 A CB 0.499 19.290 19.000 -0.349 0.000 1.221 39 A HN 0.763 nan 8.150 nan 0.000 0.443 40 H N 1.132 120.180 119.070 -0.037 0.000 2.928 40 H HA 0.322 4.877 4.556 -0.001 0.000 0.338 40 H C 0.916 176.327 175.328 0.139 0.000 1.047 40 H CA 1.856 57.911 56.048 0.012 0.000 1.435 40 H CB 1.033 30.746 29.762 -0.081 0.000 1.428 40 H HN 0.588 nan 8.280 nan 0.000 0.590 41 T N 2.813 117.166 114.554 -0.336 0.000 3.010 41 T HA 0.245 4.594 4.350 -0.001 0.000 0.252 41 T C -0.388 174.157 174.700 -0.258 0.000 0.963 41 T CA 0.545 62.589 62.100 -0.093 0.000 0.952 41 T CB 0.162 69.126 68.868 0.160 0.000 1.182 41 T HN 0.617 nan 8.240 nan 0.000 0.495 42 c N -0.062 118.256 118.600 -0.470 0.000 3.318 42 c HA 0.817 5.386 4.570 -0.001 0.000 0.322 42 c C 0.767 174.807 174.090 -0.083 0.000 1.398 42 c CA -0.863 55.348 56.329 -0.197 0.000 1.339 42 c CB 1.244 43.690 42.510 -0.108 0.000 1.668 42 c HN 0.568 nan 8.230 nan 0.000 0.462 43 G N -0.446 108.424 108.800 0.118 0.000 2.642 43 G HA2 0.826 4.785 3.960 -0.001 0.000 0.291 43 G HA3 0.826 4.785 3.960 -0.001 0.000 0.291 43 G C -0.330 174.645 174.900 0.125 0.000 1.345 43 G CA 0.144 45.389 45.100 0.242 0.000 1.043 43 G HN 1.474 nan 8.290 nan 0.000 0.528 44 G N -2.456 106.431 108.800 0.145 0.000 2.441 44 G HA2 0.536 4.496 3.960 -0.001 0.000 0.294 44 G HA3 0.536 4.496 3.960 -0.001 0.000 0.294 44 G C -1.438 173.528 174.900 0.110 0.000 1.393 44 G CA -0.348 44.808 45.100 0.094 0.000 0.796 44 G HN 0.749 nan 8.290 nan 0.000 0.494 45 T N 0.522 115.132 114.554 0.093 0.000 2.879 45 T HA 0.470 4.820 4.350 -0.001 0.000 0.290 45 T C -0.724 174.043 174.700 0.112 0.000 0.993 45 T CA -0.386 61.776 62.100 0.104 0.000 0.975 45 T CB 1.765 70.678 68.868 0.075 0.000 0.981 45 T HN 0.608 nan 8.240 nan 0.000 0.439 46 L N 5.418 126.714 121.223 0.122 0.000 2.369 46 L HA 0.429 4.768 4.340 -0.001 0.000 0.279 46 L C 0.882 177.822 176.870 0.117 0.000 1.108 46 L CA 0.194 55.104 54.840 0.117 0.000 0.852 46 L CB -0.104 42.019 42.059 0.107 0.000 1.169 46 L HN 0.789 nan 8.230 nan 0.000 0.452 47 I N 0.789 121.436 120.570 0.128 0.000 4.139 47 I HA 0.413 4.582 4.170 -0.001 0.000 0.320 47 I C 0.419 176.602 176.117 0.110 0.000 1.290 47 I CA -0.157 61.207 61.300 0.106 0.000 1.253 47 I CB 0.034 38.084 38.000 0.085 0.000 1.122 47 I HN 0.386 nan 8.210 nan 0.000 0.421 48 R N 1.056 121.655 120.500 0.164 0.000 2.774 48 R HA 0.361 4.701 4.340 -0.001 0.000 0.272 48 R C 0.068 176.459 176.300 0.151 0.000 1.000 48 R CA -0.592 55.615 56.100 0.178 0.000 0.906 48 R CB 1.266 31.756 30.300 0.316 0.000 1.227 48 R HN 0.062 nan 8.270 nan 0.000 0.468 49 Q N 0.769 120.636 119.800 0.113 0.000 2.297 49 Q HA -0.144 4.195 4.340 -0.001 0.000 0.208 49 Q C 0.503 176.525 176.000 0.038 0.000 0.981 49 Q CA 1.653 57.496 55.803 0.067 0.000 0.876 49 Q CB 0.189 28.956 28.738 0.048 0.000 0.921 49 Q HN 0.421 nan 8.270 nan 0.000 0.446 50 N N -2.140 116.587 118.700 0.046 0.000 2.305 50 N HA 0.038 4.778 4.740 -0.001 0.000 0.248 50 N C -1.446 173.903 175.510 -0.269 0.000 1.290 50 N CA -0.156 52.830 53.050 -0.106 0.000 0.873 50 N CB -0.079 38.310 38.487 -0.163 0.000 1.261 50 N HN 0.027 nan 8.380 nan 0.000 0.504 51 W N 0.246 121.544 121.300 -0.004 0.000 2.998 51 W HA 0.648 5.307 4.660 -0.001 0.000 0.335 51 W C -0.945 175.578 176.519 0.005 0.000 1.110 51 W CA -0.728 56.613 57.345 -0.007 0.000 1.230 51 W CB 2.111 31.559 29.460 -0.020 0.000 1.405 51 W HN -0.306 nan 8.180 nan 0.000 0.493 52 V N 4.628 124.700 119.914 0.263 0.000 2.656 52 V HA 0.470 4.590 4.120 -0.001 0.000 0.307 52 V C -0.347 175.855 176.094 0.180 0.000 1.051 52 V CA -1.145 61.258 62.300 0.172 0.000 0.893 52 V CB 1.942 33.822 31.823 0.095 0.000 0.999 52 V HN 0.594 nan 8.190 nan 0.000 0.426 53 M N 4.161 123.841 119.600 0.134 0.000 2.268 53 M HA 0.661 5.141 4.480 -0.001 0.000 0.344 53 M C -0.431 175.906 176.300 0.062 0.000 1.106 53 M CA 0.357 55.723 55.300 0.110 0.000 1.010 53 M CB 1.571 34.228 32.600 0.095 0.000 1.649 53 M HN 0.847 nan 8.290 nan 0.000 0.443 54 T N 2.616 117.187 114.554 0.028 0.000 2.618 54 T HA 0.800 5.150 4.350 -0.001 0.000 0.293 54 T C -1.599 173.030 174.700 -0.119 0.000 1.093 54 T CA -0.388 61.691 62.100 -0.035 0.000 1.061 54 T CB 1.350 70.195 68.868 -0.038 0.000 1.498 54 T HN 0.815 nan 8.240 nan 0.000 0.494 55 A N 0.496 123.183 122.820 -0.221 0.000 2.310 55 A HA 0.741 5.061 4.320 -0.001 0.000 0.299 55 A C 1.473 178.768 177.584 -0.481 0.000 1.147 55 A CA 0.245 52.058 52.037 -0.373 0.000 0.818 55 A CB 0.381 19.073 19.000 -0.514 0.000 1.096 55 A HN 1.197 nan 8.150 nan 0.000 0.495 56 A N 1.311 123.750 122.820 -0.635 0.000 1.908 56 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 56 A C 1.812 178.969 177.584 -0.713 0.000 1.181 56 A CA 1.885 53.436 52.037 -0.810 0.000 0.627 56 A CB -1.134 16.971 19.000 -1.493 0.000 0.818 56 A HN 1.127 nan 8.150 nan 0.000 0.445 57 H N -1.874 116.767 119.070 -0.715 0.000 2.543 57 H HA -0.065 4.490 4.556 -0.001 0.000 0.286 57 H C 1.685 176.968 175.328 -0.074 0.000 1.037 57 H CA 1.295 57.236 56.048 -0.177 0.000 1.250 57 H CB -0.577 29.199 29.762 0.025 0.000 1.373 57 H HN 0.432 nan 8.280 nan 0.000 0.580 58 c N 1.227 119.567 118.600 -0.433 0.000 2.485 58 c HA 0.044 4.614 4.570 -0.001 0.000 0.277 58 c C 2.320 176.342 174.090 -0.112 0.000 1.376 58 c CA 0.564 56.742 56.329 -0.252 0.000 1.759 58 c CB -0.310 42.022 42.510 -0.296 0.000 1.970 58 c HN 0.666 nan 8.230 nan 0.000 0.509 59 V N -2.910 116.941 119.914 -0.105 0.000 3.121 59 V HA 0.308 4.427 4.120 -0.001 0.000 0.344 59 V C 0.761 176.863 176.094 0.014 0.000 1.390 59 V CA 0.539 62.817 62.300 -0.035 0.000 1.177 59 V CB -0.533 31.274 31.823 -0.027 0.000 1.163 59 V HN 0.155 nan 8.190 nan 0.000 0.484 60 D N 2.112 122.541 120.400 0.047 0.000 2.317 60 D HA 0.031 4.670 4.640 -0.001 0.000 0.211 60 D C 1.168 177.519 176.300 0.085 0.000 0.966 60 D CA 0.566 54.644 54.000 0.130 0.000 0.876 60 D CB 0.272 41.219 40.800 0.244 0.000 0.927 60 D HN 0.643 nan 8.370 nan 0.000 0.519 61 R N 0.802 121.322 120.500 0.034 0.000 2.500 61 R HA 0.315 4.654 4.340 -0.001 0.000 0.277 61 R C 0.122 176.425 176.300 0.005 0.000 1.026 61 R CA -0.488 55.614 56.100 0.004 0.000 1.058 61 R CB 0.683 30.951 30.300 -0.054 0.000 1.078 61 R HN -0.090 nan 8.270 nan 0.000 0.509 62 E N 2.927 123.129 120.200 0.004 0.000 2.346 62 E HA 0.103 4.452 4.350 -0.001 0.000 0.317 62 E C -0.153 176.451 176.600 0.007 0.000 1.404 62 E CA 0.118 56.526 56.400 0.013 0.000 1.534 62 E CB -0.348 29.360 29.700 0.014 0.000 1.309 62 E HN 0.356 nan 8.360 nan 0.000 0.499 63 L N -0.443 120.785 121.223 0.008 0.000 2.304 63 L HA 0.460 4.800 4.340 -0.001 0.000 0.268 63 L C 0.759 177.675 176.870 0.076 0.000 1.010 63 L CA -0.960 53.897 54.840 0.029 0.000 0.813 63 L CB 1.317 43.372 42.059 -0.007 0.000 1.315 63 L HN -0.127 nan 8.230 nan 0.000 0.445 64 T N 0.443 115.060 114.554 0.106 0.000 2.881 64 T HA 0.724 5.073 4.350 -0.001 0.000 0.278 64 T C -0.454 174.419 174.700 0.288 0.000 0.982 64 T CA -0.566 61.624 62.100 0.150 0.000 0.989 64 T CB 1.285 70.215 68.868 0.102 0.000 1.058 64 T HN 0.763 nan 8.240 nan 0.000 0.529 65 R N -1.111 119.452 120.500 0.106 0.000 3.112 65 R HA 0.494 4.834 4.340 -0.001 0.000 0.271 65 R C -2.642 173.592 176.300 -0.110 0.000 1.008 65 R CA -0.791 55.219 56.100 -0.151 0.000 0.903 65 R CB 0.290 30.175 30.300 -0.691 0.000 1.267 65 R HN 0.419 nan 8.270 nan 0.000 0.514 66 V N 2.135 121.980 119.914 -0.115 0.000 2.555 66 V HA 0.610 4.729 4.120 -0.001 0.000 0.302 66 V C -0.674 175.349 176.094 -0.119 0.000 1.038 66 V CA -0.690 61.563 62.300 -0.079 0.000 0.887 66 V CB 2.035 33.831 31.823 -0.045 0.000 0.991 66 V HN 0.544 nan 8.190 nan 0.000 0.434 67 V N 5.330 125.171 119.914 -0.122 0.000 2.444 67 V HA 0.583 4.703 4.120 -0.001 0.000 0.294 67 V C -0.182 175.831 176.094 -0.135 0.000 1.022 67 V CA -0.629 61.534 62.300 -0.228 0.000 0.850 67 V CB 1.696 33.354 31.823 -0.275 0.000 0.992 67 V HN 0.730 nan 8.190 nan 0.000 0.426 68 V N 1.374 121.198 119.914 -0.150 0.000 2.881 68 V HA 1.008 5.128 4.120 -0.001 0.000 0.316 68 V C 0.969 177.033 176.094 -0.050 0.000 1.070 68 V CA 0.024 62.304 62.300 -0.033 0.000 0.976 68 V CB 1.198 33.016 31.823 -0.009 0.000 1.038 68 V HN 1.565 nan 8.190 nan 0.000 0.446 69 G N 1.163 109.996 108.800 0.056 0.000 2.179 69 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.257 69 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.257 69 G C -0.037 174.880 174.900 0.030 0.000 1.010 69 G CA 0.694 45.827 45.100 0.054 0.000 0.736 69 G HN 1.429 nan 8.290 nan 0.000 0.513 70 E N -0.906 119.363 120.200 0.114 0.000 2.249 70 E HA 0.655 5.004 4.350 -0.001 0.000 0.280 70 E C 0.784 177.650 176.600 0.444 0.000 1.016 70 E CA -0.595 55.897 56.400 0.152 0.000 0.830 70 E CB 0.785 30.487 29.700 0.005 0.000 1.081 70 E HN 0.407 nan 8.360 nan 0.000 0.395 71 H N 2.811 122.038 119.070 0.263 0.000 2.176 71 H HA 0.337 4.893 4.556 -0.001 0.000 0.228 71 H C -0.543 175.021 175.328 0.394 0.000 0.879 71 H CA 0.037 56.285 56.048 0.333 0.000 1.027 71 H CB 0.497 30.352 29.762 0.154 0.000 1.356 71 H HN 0.406 nan 8.280 nan 0.000 0.425 72 N N 1.416 120.195 118.700 0.132 0.000 2.446 72 N HA 0.109 4.848 4.740 -0.001 0.000 0.265 72 N C 0.781 176.282 175.510 -0.015 0.000 0.975 72 N CA -0.066 53.008 53.050 0.040 0.000 0.928 72 N CB 1.143 39.661 38.487 0.052 0.000 1.160 72 N HN 0.380 nan 8.380 nan 0.000 0.495 73 L N 3.147 124.301 121.223 -0.115 0.000 2.079 73 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 73 L C 0.677 177.489 176.870 -0.096 0.000 1.081 73 L CA 1.424 56.125 54.840 -0.232 0.000 0.752 73 L CB -0.177 41.672 42.059 -0.349 0.000 0.896 73 L HN 0.563 nan 8.230 nan 0.000 0.433 74 N N -1.268 117.404 118.700 -0.046 0.000 2.251 74 N HA 0.125 4.864 4.740 -0.001 0.000 0.217 74 N C -0.375 175.137 175.510 0.003 0.000 1.124 74 N CA -0.048 52.992 53.050 -0.016 0.000 0.843 74 N CB 0.533 39.015 38.487 -0.009 0.000 1.024 74 N HN 0.318 nan 8.380 nan 0.000 0.501 75 Q N 0.379 120.185 119.800 0.011 0.000 2.345 75 Q HA 0.231 4.571 4.340 -0.001 0.000 0.275 75 Q C -1.398 174.621 176.000 0.032 0.000 1.063 75 Q CA -0.922 54.896 55.803 0.024 0.000 0.819 75 Q CB 1.970 30.727 28.738 0.033 0.000 1.356 75 Q HN 0.146 nan 8.270 nan 0.000 0.418 76 N N 1.360 120.077 118.700 0.030 0.000 2.431 76 N HA -0.024 4.715 4.740 -0.001 0.000 0.265 76 N C -0.227 175.294 175.510 0.019 0.000 1.184 76 N CA 0.543 53.612 53.050 0.031 0.000 0.943 76 N CB 0.637 39.140 38.487 0.026 0.000 1.080 76 N HN 0.477 nan 8.380 nan 0.000 0.477 77 D N 2.980 123.384 120.400 0.006 0.000 2.346 77 D HA 0.109 4.748 4.640 -0.001 0.000 0.206 77 D C 0.912 177.165 176.300 -0.080 0.000 1.001 77 D CA 0.825 54.812 54.000 -0.023 0.000 0.871 77 D CB -0.003 40.786 40.800 -0.017 0.000 0.943 77 D HN 0.841 nan 8.370 nan 0.000 0.518 78 G N 1.445 110.208 108.800 -0.063 0.000 2.176 78 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.252 78 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.252 78 G C 0.891 175.707 174.900 -0.141 0.000 1.024 78 G CA 1.154 46.210 45.100 -0.074 0.000 0.755 78 G HN 0.413 nan 8.290 nan 0.000 0.507 79 T N -3.461 110.982 114.554 -0.185 0.000 3.186 79 T HA 0.409 4.759 4.350 -0.001 0.000 0.292 79 T C 0.317 174.909 174.700 -0.181 0.000 0.915 79 T CA 0.508 62.450 62.100 -0.264 0.000 0.902 79 T CB 0.776 69.277 68.868 -0.611 0.000 1.192 79 T HN 0.334 nan 8.240 nan 0.000 0.563 80 E N 1.957 122.052 120.200 -0.175 0.000 2.383 80 E HA 0.501 4.851 4.350 -0.001 0.000 0.264 80 E C -0.327 176.071 176.600 -0.338 0.000 1.050 80 E CA 0.015 56.235 56.400 -0.299 0.000 0.896 80 E CB 0.589 30.031 29.700 -0.429 0.000 0.982 80 E HN 0.415 nan 8.360 nan 0.000 0.424 81 Q N 1.726 121.267 119.800 -0.432 0.000 2.304 81 Q HA 0.326 4.665 4.340 -0.001 0.000 0.270 81 Q C -1.374 174.357 176.000 -0.448 0.000 1.035 81 Q CA -0.651 54.975 55.803 -0.295 0.000 0.781 81 Q CB 1.445 30.101 28.738 -0.136 0.000 1.261 81 Q HN 0.526 nan 8.270 nan 0.000 0.444 82 Y N 1.148 121.384 120.300 -0.107 0.000 2.331 82 Y HA 0.498 5.047 4.550 -0.001 0.000 0.338 82 Y C -0.129 175.679 175.900 -0.153 0.000 0.976 82 Y CA -0.802 57.199 58.100 -0.166 0.000 1.137 82 Y CB 1.188 39.517 38.460 -0.219 0.000 1.172 82 Y HN 0.241 nan 8.280 nan 0.000 0.478 83 V N 2.138 122.021 119.914 -0.051 0.000 2.735 83 V HA 0.755 4.874 4.120 -0.001 0.000 0.310 83 V C 0.398 176.437 176.094 -0.092 0.000 1.061 83 V CA -1.147 61.115 62.300 -0.064 0.000 0.913 83 V CB 1.789 33.573 31.823 -0.066 0.000 1.005 83 V HN 0.917 nan 8.190 nan 0.000 0.428 84 G N 1.611 110.365 108.800 -0.075 0.000 2.537 84 G HA2 0.528 4.488 3.960 -0.001 0.000 0.273 84 G HA3 0.528 4.488 3.960 -0.001 0.000 0.273 84 G C -0.632 174.234 174.900 -0.056 0.000 1.189 84 G CA -0.455 44.609 45.100 -0.060 0.000 0.881 84 G HN 0.609 nan 8.290 nan 0.000 0.535 85 V N 0.833 120.730 119.914 -0.029 0.000 2.407 85 V HA 0.232 4.351 4.120 -0.001 0.000 0.278 85 V C 1.012 177.081 176.094 -0.042 0.000 1.037 85 V CA -0.190 62.084 62.300 -0.044 0.000 0.900 85 V CB 1.331 33.149 31.823 -0.008 0.000 0.983 85 V HN 0.989 nan 8.190 nan 0.000 0.459 86 Q N 4.061 123.807 119.800 -0.088 0.000 2.350 86 Q HA 0.281 4.621 4.340 -0.001 0.000 0.225 86 Q C 0.474 176.432 176.000 -0.070 0.000 0.878 86 Q CA 0.269 56.026 55.803 -0.076 0.000 0.935 86 Q CB 0.739 29.417 28.738 -0.101 0.000 1.099 86 Q HN 0.667 nan 8.270 nan 0.000 0.527 87 K N 0.660 121.003 120.400 -0.094 0.000 2.561 87 K HA 0.427 4.747 4.320 -0.001 0.000 0.254 87 K C -1.872 174.717 176.600 -0.018 0.000 0.942 87 K CA -0.487 55.768 56.287 -0.052 0.000 0.818 87 K CB 1.657 34.116 32.500 -0.069 0.000 1.306 87 K HN 0.140 nan 8.250 nan 0.000 0.435 88 I N 4.051 124.645 120.570 0.039 0.000 2.406 88 I HA 0.345 4.515 4.170 -0.001 0.000 0.290 88 I C -0.800 175.391 176.117 0.124 0.000 0.999 88 I CA -1.176 60.171 61.300 0.079 0.000 1.124 88 I CB 2.014 40.052 38.000 0.064 0.000 1.289 88 I HN 0.211 nan 8.210 nan 0.000 0.441 89 V N 7.231 127.254 119.914 0.183 0.000 2.349 89 V HA 0.334 4.453 4.120 -0.001 0.000 0.284 89 V C 0.086 176.355 176.094 0.292 0.000 1.014 89 V CA -0.657 61.774 62.300 0.219 0.000 0.826 89 V CB 1.533 33.481 31.823 0.209 0.000 1.009 89 V HN 0.400 nan 8.190 nan 0.000 0.431 90 V N 3.476 123.535 119.914 0.242 0.000 2.743 90 V HA 0.316 4.435 4.120 -0.001 0.000 0.301 90 V C 0.534 176.785 176.094 0.262 0.000 1.057 90 V CA -0.732 61.693 62.300 0.210 0.000 1.006 90 V CB 1.465 33.383 31.823 0.159 0.000 1.024 90 V HN 0.815 nan 8.190 nan 0.000 0.473 91 H N 5.737 124.808 119.070 0.002 0.000 3.004 91 H HA 0.057 4.613 4.556 -0.001 0.000 0.316 91 H C -1.714 173.627 175.328 0.022 0.000 1.014 91 H CA -1.240 54.677 56.048 -0.220 0.000 1.454 91 H CB 1.635 31.094 29.762 -0.506 0.000 1.472 91 H HN 0.375 nan 8.280 nan 0.000 0.571 92 P HA -0.185 nan 4.420 nan 0.000 0.218 92 P C 0.615 178.043 177.300 0.213 0.000 1.146 92 P CA 1.267 64.386 63.100 0.030 0.000 0.813 92 P CB 0.046 31.663 31.700 -0.139 0.000 0.778 93 Y N -2.979 117.384 120.300 0.106 0.000 2.466 93 Y HA 0.098 4.647 4.550 -0.001 0.000 0.272 93 Y C 0.996 176.807 175.900 -0.149 0.000 1.169 93 Y CA -1.431 56.501 58.100 -0.279 0.000 1.285 93 Y CB -0.964 36.829 38.460 -1.112 0.000 1.078 93 Y HN 0.100 nan 8.280 nan 0.000 0.523 94 W N 2.557 123.919 121.300 0.104 0.000 2.251 94 W HA 0.098 4.757 4.660 -0.001 0.000 0.327 94 W C -0.578 175.985 176.519 0.073 0.000 1.361 94 W CA 0.023 57.435 57.345 0.113 0.000 1.234 94 W CB 0.603 30.127 29.460 0.105 0.000 1.212 94 W HN -0.014 nan 8.180 nan 0.000 0.557 95 N N 4.584 122.713 118.700 -0.952 0.000 2.518 95 N HA 0.139 4.879 4.740 -0.001 0.000 0.254 95 N C -0.755 173.968 175.510 -1.311 0.000 0.979 95 N CA -0.163 52.368 53.050 -0.865 0.000 0.930 95 N CB 0.941 39.142 38.487 -0.478 0.000 1.152 95 N HN 0.240 nan 8.380 nan 0.000 0.505 96 T N 2.984 117.014 114.554 -0.873 0.000 2.872 96 T HA -0.080 4.270 4.350 -0.001 0.000 0.292 96 T C 0.380 174.887 174.700 -0.322 0.000 1.036 96 T CA 0.587 62.445 62.100 -0.403 0.000 1.136 96 T CB 0.108 68.925 68.868 -0.085 0.000 1.052 96 T HN 0.567 nan 8.240 nan 0.000 0.512 97 D N -0.254 120.088 120.400 -0.098 0.000 2.808 97 D HA -0.147 4.492 4.640 -0.001 0.000 0.195 97 D C 0.298 176.492 176.300 -0.177 0.000 1.057 97 D CA 1.849 55.804 54.000 -0.075 0.000 1.026 97 D CB -0.403 40.354 40.800 -0.072 0.000 1.115 97 D HN 0.719 nan 8.370 nan 0.000 0.421 98 D N -1.629 118.550 120.400 -0.368 0.000 2.539 98 D HA 0.653 5.292 4.640 -0.001 0.000 0.280 98 D C 1.228 177.352 176.300 -0.292 0.000 1.208 98 D CA 1.203 55.005 54.000 -0.330 0.000 1.088 98 D CB 0.956 41.550 40.800 -0.342 0.000 1.149 98 D HN 0.179 nan 8.370 nan 0.000 0.596 99 A N -1.550 121.239 122.820 -0.053 0.000 3.645 99 A HA 0.157 4.476 4.320 -0.001 0.000 0.235 99 A C 1.350 178.940 177.584 0.011 0.000 0.973 99 A CA 1.339 53.374 52.037 -0.002 0.000 1.703 99 A CB -2.264 16.735 19.000 -0.001 0.000 0.886 99 A HN 1.893 nan 8.150 nan 0.000 0.780 100 G N -2.694 106.144 108.800 0.064 0.000 2.587 100 G HA2 0.205 4.165 3.960 -0.001 0.000 0.212 100 G HA3 0.205 4.165 3.960 -0.001 0.000 0.212 100 G C 0.355 175.348 174.900 0.155 0.000 1.327 100 G CA 0.626 45.715 45.100 -0.018 0.000 0.898 100 G HN 1.915 nan 8.290 nan 0.000 0.551 101 Y N -1.530 118.836 120.300 0.109 0.000 4.409 101 Y HA -0.165 4.385 4.550 -0.001 0.000 0.228 101 Y C 0.954 176.822 175.900 -0.054 0.000 1.108 101 Y CA 1.077 59.120 58.100 -0.094 0.000 1.955 101 Y CB -1.767 36.685 38.460 -0.012 0.000 1.615 101 Y HN 0.757 nan 8.280 nan 0.000 0.665 102 D N 1.651 122.058 120.400 0.012 0.000 2.551 102 D HA 0.453 5.092 4.640 -0.001 0.000 0.223 102 D C -0.043 176.017 176.300 -0.399 0.000 1.144 102 D CA 0.451 54.260 54.000 -0.320 0.000 1.025 102 D CB -0.397 40.351 40.800 -0.087 0.000 1.085 102 D HN 0.468 nan 8.370 nan 0.000 0.506 103 I N 0.787 121.085 120.570 -0.452 0.000 2.787 103 I HA 0.615 4.785 4.170 -0.001 0.000 0.294 103 I C -1.906 174.084 176.117 -0.213 0.000 1.365 103 I CA -0.540 60.547 61.300 -0.355 0.000 1.029 103 I CB 1.716 39.422 38.000 -0.490 0.000 1.313 103 I HN 0.225 nan 8.210 nan 0.000 0.431 104 A N 7.093 129.889 122.820 -0.041 0.000 2.587 104 A HA 0.843 5.163 4.320 -0.001 0.000 0.293 104 A C -2.124 175.592 177.584 0.220 0.000 1.087 104 A CA -0.570 51.546 52.037 0.131 0.000 0.692 104 A CB 1.884 20.883 19.000 -0.001 0.000 1.291 104 A HN 0.610 nan 8.150 nan 0.000 0.407 105 L N 1.392 122.793 121.223 0.295 0.000 2.362 105 L HA 0.572 4.912 4.340 -0.001 0.000 0.275 105 L C -1.116 175.954 176.870 0.333 0.000 0.998 105 L CA -0.511 54.512 54.840 0.305 0.000 0.820 105 L CB 1.709 43.898 42.059 0.217 0.000 1.270 105 L HN 0.604 nan 8.230 nan 0.000 0.415 106 L N 3.215 124.606 121.223 0.279 0.000 2.313 106 L HA 0.561 4.900 4.340 -0.001 0.000 0.283 106 L C -0.223 176.554 176.870 -0.154 0.000 1.013 106 L CA -0.660 54.229 54.840 0.083 0.000 0.816 106 L CB 1.892 43.971 42.059 0.034 0.000 1.236 106 L HN 0.548 nan 8.230 nan 0.000 0.419 107 R N 3.740 123.935 120.500 -0.509 0.000 2.221 107 R HA 0.553 4.892 4.340 -0.001 0.000 0.327 107 R C -0.907 175.090 176.300 -0.506 0.000 1.033 107 R CA -0.335 55.138 56.100 -1.045 0.000 0.887 107 R CB 0.614 30.201 30.300 -1.189 0.000 1.057 107 R HN 0.585 nan 8.270 nan 0.000 0.455 108 L N 4.077 125.038 121.223 -0.435 0.000 2.436 108 L HA 0.287 4.626 4.340 -0.001 0.000 0.265 108 L C 1.408 178.154 176.870 -0.207 0.000 1.168 108 L CA -0.217 54.480 54.840 -0.238 0.000 0.815 108 L CB 1.124 43.082 42.059 -0.169 0.000 1.109 108 L HN 0.906 nan 8.230 nan 0.000 0.462 109 A N 1.734 124.474 122.820 -0.132 0.000 2.067 109 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 109 A C 0.797 178.329 177.584 -0.086 0.000 1.158 109 A CA 1.198 53.176 52.037 -0.099 0.000 0.661 109 A CB -0.102 18.861 19.000 -0.063 0.000 0.801 109 A HN 0.755 nan 8.150 nan 0.000 0.452 110 Q N -1.746 118.003 119.800 -0.086 0.000 2.462 110 Q HA 0.538 4.877 4.340 -0.001 0.000 0.285 110 Q C -1.159 174.803 176.000 -0.064 0.000 1.035 110 Q CA -0.330 55.435 55.803 -0.064 0.000 0.799 110 Q CB 1.839 30.552 28.738 -0.042 0.000 1.452 110 Q HN 0.108 nan 8.270 nan 0.000 0.404 111 S N 1.121 116.794 115.700 -0.045 0.000 2.499 111 S HA 0.440 4.909 4.470 -0.001 0.000 0.275 111 S C -0.164 174.425 174.600 -0.018 0.000 1.257 111 S CA -0.474 57.708 58.200 -0.029 0.000 1.050 111 S CB 0.222 63.414 63.200 -0.012 0.000 0.937 111 S HN 0.486 nan 8.310 nan 0.000 0.490 112 V N 2.614 122.521 119.914 -0.012 0.000 3.083 112 V HA 0.551 4.670 4.120 -0.001 0.000 0.306 112 V C 0.342 176.439 176.094 0.005 0.000 1.077 112 V CA -0.591 61.705 62.300 -0.008 0.000 1.073 112 V CB 0.632 32.450 31.823 -0.007 0.000 1.081 112 V HN 0.680 nan 8.190 nan 0.000 0.474 113 T N 4.118 118.677 114.554 0.007 0.000 2.767 113 T HA 0.577 4.926 4.350 -0.001 0.000 0.288 113 T C -0.124 174.591 174.700 0.026 0.000 0.963 113 T CA -0.244 61.865 62.100 0.015 0.000 1.019 113 T CB 0.655 69.531 68.868 0.014 0.000 0.923 113 T HN 0.581 nan 8.240 nan 0.000 0.468 114 L N 4.738 125.978 121.223 0.027 0.000 2.326 114 L HA 0.517 4.856 4.340 -0.001 0.000 0.278 114 L C 0.504 177.391 176.870 0.029 0.000 1.092 114 L CA -0.535 54.324 54.840 0.032 0.000 0.810 114 L CB 0.402 42.477 42.059 0.027 0.000 1.153 114 L HN 0.799 nan 8.230 nan 0.000 0.439 115 N N -1.062 117.658 118.700 0.034 0.000 3.449 115 N HA 0.096 4.836 4.740 -0.001 0.000 0.312 115 N C 0.263 175.753 175.510 -0.035 0.000 1.582 115 N CA -0.237 52.826 53.050 0.020 0.000 0.850 115 N CB 0.470 39.002 38.487 0.075 0.000 1.822 115 N HN 0.295 nan 8.380 nan 0.000 0.577 116 S N -1.708 113.909 115.700 -0.139 0.000 2.469 116 S HA -0.118 4.351 4.470 -0.001 0.000 0.238 116 S C 0.312 174.650 174.600 -0.437 0.000 0.998 116 S CA 0.824 58.820 58.200 -0.340 0.000 0.957 116 S CB -0.730 62.163 63.200 -0.513 0.000 0.764 116 S HN 0.552 nan 8.310 nan 0.000 0.514 117 Y N 0.255 120.542 120.300 -0.021 0.000 2.442 117 Y HA 0.499 5.048 4.550 -0.001 0.000 0.250 117 Y C 0.223 176.132 175.900 0.014 0.000 1.113 117 Y CA -0.481 57.612 58.100 -0.011 0.000 1.273 117 Y CB 0.781 39.236 38.460 -0.008 0.000 1.138 117 Y HN 0.110 nan 8.280 nan 0.000 0.522 118 V N 2.260 122.256 119.914 0.137 0.000 2.380 118 V HA 0.409 4.528 4.120 -0.001 0.000 0.286 118 V C -0.651 175.482 176.094 0.065 0.000 1.015 118 V CA -0.727 61.633 62.300 0.101 0.000 0.834 118 V CB 1.148 33.021 31.823 0.083 0.000 1.009 118 V HN 0.024 nan 8.190 nan 0.000 0.428 119 Q N 3.301 123.143 119.800 0.071 0.000 2.495 119 Q HA 0.635 4.975 4.340 -0.001 0.000 0.287 119 Q C -1.019 175.030 176.000 0.082 0.000 1.078 119 Q CA -0.819 55.020 55.803 0.059 0.000 0.793 119 Q CB 3.349 32.111 28.738 0.039 0.000 1.459 119 Q HN 0.593 nan 8.270 nan 0.000 0.422 120 L N 0.690 121.958 121.223 0.075 0.000 2.349 120 L HA 0.473 4.813 4.340 -0.001 0.000 0.275 120 L C 0.963 177.894 176.870 0.103 0.000 1.115 120 L CA -0.575 54.317 54.840 0.087 0.000 0.820 120 L CB 0.605 42.707 42.059 0.073 0.000 1.135 120 L HN 0.626 nan 8.230 nan 0.000 0.445 121 G N 1.776 110.648 108.800 0.121 0.000 2.432 121 G HA2 0.379 4.338 3.960 -0.001 0.000 0.257 121 G HA3 0.379 4.338 3.960 -0.001 0.000 0.257 121 G C -0.387 174.581 174.900 0.114 0.000 1.238 121 G CA -0.373 44.814 45.100 0.146 0.000 0.838 121 G HN 0.492 nan 8.290 nan 0.000 0.547 122 V N 3.847 123.836 119.914 0.126 0.000 2.465 122 V HA 0.619 4.738 4.120 -0.001 0.000 0.279 122 V C 0.037 176.174 176.094 0.070 0.000 1.045 122 V CA -0.823 61.531 62.300 0.090 0.000 0.938 122 V CB 0.564 32.443 31.823 0.093 0.000 0.986 122 V HN 0.517 nan 8.190 nan 0.000 0.467 123 L N 8.142 129.383 121.223 0.030 0.000 2.357 123 L HA 0.571 4.910 4.340 -0.001 0.000 0.273 123 L C -1.783 175.055 176.870 -0.054 0.000 1.080 123 L CA -1.829 53.002 54.840 -0.014 0.000 0.803 123 L CB 1.566 43.621 42.059 -0.008 0.000 1.174 123 L HN 0.574 nan 8.230 nan 0.000 0.443 124 P HA 0.185 nan 4.420 nan 0.000 0.274 124 P C -0.966 176.277 177.300 -0.095 0.000 1.246 124 P CA -0.653 62.331 63.100 -0.193 0.000 0.795 124 P CB 0.556 31.927 31.700 -0.550 0.000 1.006 125 R N 0.117 120.585 120.500 -0.053 0.000 2.539 125 R HA 0.408 4.748 4.340 -0.001 0.000 0.275 125 R C 0.254 176.535 176.300 -0.033 0.000 1.077 125 R CA -0.517 55.566 56.100 -0.028 0.000 1.097 125 R CB -0.296 29.999 30.300 -0.009 0.000 1.018 125 R HN 0.610 nan 8.270 nan 0.000 0.483 126 A N 0.972 123.778 122.820 -0.023 0.000 2.567 126 A HA 0.338 4.658 4.320 -0.001 0.000 0.240 126 A C 1.363 178.931 177.584 -0.026 0.000 1.053 126 A CA 1.003 53.026 52.037 -0.023 0.000 0.755 126 A CB -0.500 18.491 19.000 -0.014 0.000 0.978 126 A HN 0.922 nan 8.150 nan 0.000 0.507 127 G N 2.089 110.867 108.800 -0.036 0.000 2.199 127 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 0.479 175.368 174.900 -0.018 0.000 0.982 127 G CA 0.480 45.559 45.100 -0.035 0.000 0.632 127 G HN 1.331 nan 8.290 nan 0.000 0.529 128 T N 2.564 117.116 114.554 -0.004 0.000 2.867 128 T HA 0.468 4.817 4.350 -0.001 0.000 0.297 128 T C 0.450 175.185 174.700 0.058 0.000 0.989 128 T CA 0.423 62.544 62.100 0.034 0.000 1.159 128 T CB 1.102 70.009 68.868 0.065 0.000 0.928 128 T HN 0.278 nan 8.240 nan 0.000 0.538 129 I N 3.834 124.432 120.570 0.048 0.000 2.509 129 I HA 0.389 4.559 4.170 -0.001 0.000 0.293 129 I C 0.136 176.272 176.117 0.032 0.000 1.020 129 I CA -0.831 60.492 61.300 0.038 0.000 1.088 129 I CB 1.711 39.715 38.000 0.006 0.000 1.267 129 I HN 0.483 nan 8.210 nan 0.000 0.430 130 L N 4.086 125.316 121.223 0.010 0.000 2.357 130 L HA 0.578 4.918 4.340 -0.001 0.000 0.273 130 L C 0.820 177.670 176.870 -0.034 0.000 1.080 130 L CA -0.587 54.228 54.840 -0.042 0.000 0.803 130 L CB 1.366 43.349 42.059 -0.128 0.000 1.174 130 L HN 0.695 nan 8.230 nan 0.000 0.443 131 A N 2.091 124.888 122.820 -0.037 0.000 2.406 131 A HA 0.116 4.435 4.320 -0.001 0.000 0.243 131 A C 0.050 177.612 177.584 -0.036 0.000 1.082 131 A CA -0.278 51.743 52.037 -0.027 0.000 0.786 131 A CB -0.013 18.973 19.000 -0.023 0.000 1.029 131 A HN 0.803 nan 8.150 nan 0.000 0.495 132 N N 0.285 118.969 118.700 -0.028 0.000 2.407 132 N HA -0.001 4.738 4.740 -0.001 0.000 0.250 132 N C 0.423 175.911 175.510 -0.035 0.000 1.236 132 N CA 1.323 54.353 53.050 -0.034 0.000 0.879 132 N CB -0.028 38.441 38.487 -0.031 0.000 1.088 132 N HN 0.751 nan 8.380 nan 0.000 0.450 133 N N 0.121 118.795 118.700 -0.044 0.000 2.747 133 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 133 N C -1.380 174.100 175.510 -0.050 0.000 1.107 133 N CA 0.863 53.888 53.050 -0.041 0.000 0.707 133 N CB -1.135 37.347 38.487 -0.009 0.000 1.054 133 N HN 0.420 nan 8.380 nan 0.000 0.555 134 S N 1.040 116.691 115.700 -0.082 0.000 2.548 134 S HA 0.299 4.769 4.470 -0.001 0.000 0.277 134 S C -2.233 172.295 174.600 -0.120 0.000 1.315 134 S CA -0.740 57.407 58.200 -0.089 0.000 1.050 134 S CB 1.003 64.129 63.200 -0.125 0.000 0.918 134 S HN 0.161 nan 8.310 nan 0.000 0.497 135 P HA 0.268 nan 4.420 nan 0.000 0.270 135 P C -0.937 176.334 177.300 -0.049 0.000 1.242 135 P CA -0.150 62.945 63.100 -0.009 0.000 0.768 135 P CB -0.156 31.680 31.700 0.225 0.000 0.820 136 c N 3.885 122.318 118.600 -0.279 0.000 3.080 136 c HA 0.596 5.166 4.570 -0.001 0.000 0.307 136 c C -0.777 173.135 174.090 -0.297 0.000 1.311 136 c CA -0.460 55.782 56.329 -0.145 0.000 1.533 136 c CB 1.500 43.866 42.510 -0.240 0.000 1.970 136 c HN 0.496 nan 8.230 nan 0.000 0.467 137 Y N 0.714 120.974 120.300 -0.068 0.000 2.406 137 Y HA 0.646 5.195 4.550 -0.001 0.000 0.340 137 Y C -0.097 175.676 175.900 -0.213 0.000 0.975 137 Y CA -0.482 57.537 58.100 -0.135 0.000 1.056 137 Y CB 1.427 39.750 38.460 -0.229 0.000 1.210 137 Y HN 0.650 nan 8.280 nan 0.000 0.448 138 I N 3.807 124.370 120.570 -0.012 0.000 2.437 138 I HA 0.601 4.770 4.170 -0.001 0.000 0.298 138 I C -0.607 175.449 176.117 -0.101 0.000 0.984 138 I CA -0.170 61.111 61.300 -0.032 0.000 1.214 138 I CB 1.099 39.157 38.000 0.097 0.000 1.365 138 I HN 0.766 nan 8.210 nan 0.000 0.469 139 T N 2.729 117.189 114.554 -0.157 0.000 2.907 139 T HA 0.948 5.298 4.350 -0.001 0.000 0.292 139 T C -0.340 174.255 174.700 -0.175 0.000 1.043 139 T CA -0.590 61.361 62.100 -0.248 0.000 1.003 139 T CB 1.887 70.492 68.868 -0.439 0.000 1.084 139 T HN 1.084 nan 8.240 nan 0.000 0.483 140 G N -0.252 108.383 108.800 -0.275 0.000 2.321 140 G HA2 0.347 4.306 3.960 -0.001 0.000 0.298 140 G HA3 0.347 4.306 3.960 -0.001 0.000 0.298 140 G C -1.160 173.572 174.900 -0.281 0.000 1.385 140 G CA -0.873 44.100 45.100 -0.213 0.000 0.856 140 G HN 0.680 nan 8.290 nan 0.000 0.584 141 W N 1.105 122.379 121.300 -0.042 0.000 3.102 141 W HA 0.371 5.031 4.660 -0.000 0.000 0.401 141 W C 1.197 177.667 176.519 -0.081 0.000 1.070 141 W CA -0.085 57.167 57.345 -0.156 0.000 1.921 141 W CB 0.816 30.008 29.460 -0.447 0.000 1.118 141 W HN 0.838 nan 8.180 nan 0.000 0.647 142 G N 0.976 109.897 108.800 0.201 0.000 2.683 142 G HA2 0.236 4.195 3.960 -0.001 0.000 0.260 142 G HA3 0.236 4.195 3.960 -0.001 0.000 0.260 142 G C 0.147 175.124 174.900 0.127 0.000 1.238 142 G CA -0.676 44.537 45.100 0.189 0.000 0.934 142 G HN -0.046 nan 8.290 nan 0.000 0.534 143 L N 0.087 121.381 121.223 0.118 0.000 2.615 143 L HA -0.018 4.321 4.340 -0.001 0.000 0.284 143 L C 1.994 178.907 176.870 0.071 0.000 1.237 143 L CA 0.629 55.523 54.840 0.090 0.000 0.905 143 L CB 0.416 42.525 42.059 0.083 0.000 1.149 143 L HN 0.793 nan 8.230 nan 0.000 0.499 144 T N 0.145 114.735 114.554 0.061 0.000 3.107 144 T HA 0.186 4.535 4.350 -0.001 0.000 0.249 144 T C 0.537 175.265 174.700 0.046 0.000 1.096 144 T CA -0.146 61.984 62.100 0.050 0.000 1.012 144 T CB 0.264 69.159 68.868 0.045 0.000 0.977 144 T HN 0.691 nan 8.240 nan 0.000 0.527 148 N N 0.374 119.101 118.700 0.044 0.000 2.741 148 N HA -0.159 4.581 4.740 -0.001 0.000 0.251 148 N C 0.656 176.191 175.510 0.042 0.000 1.112 148 N CA 1.553 54.628 53.050 0.042 0.000 0.750 148 N CB -0.900 37.607 38.487 0.033 0.000 1.119 148 N HN 0.916 nan 8.380 nan 0.000 0.561 149 G N -0.267 108.560 108.800 0.046 0.000 3.022 149 G HA2 0.487 4.446 3.960 -0.001 0.000 0.157 149 G HA3 0.487 4.446 3.960 -0.001 0.000 0.157 149 G C 0.065 174.997 174.900 0.053 0.000 1.468 149 G CA 0.231 45.358 45.100 0.045 0.000 1.058 149 G HN 0.344 nan 8.290 nan 0.000 0.581 150 Q N -1.100 118.733 119.800 0.055 0.000 2.484 150 Q HA 0.598 4.937 4.340 -0.001 0.000 0.285 150 Q C -0.884 175.158 176.000 0.072 0.000 1.097 150 Q CA -0.915 54.925 55.803 0.062 0.000 0.802 150 Q CB 1.786 30.555 28.738 0.051 0.000 1.444 150 Q HN 0.356 nan 8.270 nan 0.000 0.429 151 L N 1.228 122.500 121.223 0.083 0.000 2.499 151 L HA 0.313 4.653 4.340 -0.001 0.000 0.281 151 L C 0.422 177.341 176.870 0.082 0.000 1.234 151 L CA -0.143 54.754 54.840 0.095 0.000 0.839 151 L CB 0.260 42.376 42.059 0.096 0.000 1.104 151 L HN 0.852 nan 8.230 nan 0.000 0.500 152 A N 1.901 124.783 122.820 0.102 0.000 2.322 152 A HA 0.247 4.567 4.320 -0.001 0.000 0.269 152 A C 0.649 178.316 177.584 0.138 0.000 1.094 152 A CA -0.323 51.774 52.037 0.100 0.000 0.807 152 A CB 0.858 19.905 19.000 0.079 0.000 1.047 152 A HN 0.886 nan 8.150 nan 0.000 0.487 153 Q N -0.364 119.497 119.800 0.101 0.000 2.204 153 Q HA 0.017 4.357 4.340 -0.001 0.000 0.198 153 Q C 0.461 176.548 176.000 0.145 0.000 0.946 153 Q CA 1.447 57.301 55.803 0.085 0.000 0.859 153 Q CB 0.063 28.825 28.738 0.041 0.000 0.946 153 Q HN 0.931 nan 8.270 nan 0.000 0.474 154 T N -1.520 113.084 114.554 0.083 0.000 2.888 154 T HA 0.446 4.796 4.350 -0.001 0.000 0.284 154 T C -0.241 174.344 174.700 -0.191 0.000 1.017 154 T CA -0.912 61.137 62.100 -0.086 0.000 1.022 154 T CB 1.622 70.356 68.868 -0.224 0.000 1.013 154 T HN 0.007 nan 8.240 nan 0.000 0.465 155 L N 2.696 123.646 121.223 -0.455 0.000 2.601 155 L HA 0.190 4.529 4.340 -0.001 0.000 0.277 155 L C 0.124 176.793 176.870 -0.335 0.000 1.219 155 L CA 0.844 55.227 54.840 -0.760 0.000 0.915 155 L CB -0.059 41.631 42.059 -0.615 0.000 1.160 155 L HN 0.632 nan 8.230 nan 0.000 0.494 156 Q N 4.518 124.124 119.800 -0.324 0.000 2.248 156 Q HA 0.489 4.828 4.340 -0.001 0.000 0.263 156 Q C -1.041 174.890 176.000 -0.115 0.000 1.007 156 Q CA -0.568 55.156 55.803 -0.132 0.000 0.877 156 Q CB 2.047 30.737 28.738 -0.080 0.000 1.315 156 Q HN 0.764 nan 8.270 nan 0.000 0.454 157 Q N -0.958 118.833 119.800 -0.015 0.000 2.416 157 Q HA 0.877 5.216 4.340 -0.001 0.000 0.281 157 Q C -1.819 174.263 176.000 0.137 0.000 1.067 157 Q CA -1.123 54.687 55.803 0.013 0.000 0.809 157 Q CB 2.219 30.982 28.738 0.040 0.000 1.418 157 Q HN 0.536 nan 8.270 nan 0.000 0.411 158 A N 1.590 124.529 122.820 0.198 0.000 2.488 158 A HA 0.468 4.788 4.320 -0.001 0.000 0.298 158 A C -2.086 175.607 177.584 0.181 0.000 1.044 158 A CA -0.643 51.519 52.037 0.208 0.000 0.693 158 A CB 1.226 20.291 19.000 0.107 0.000 1.272 158 A HN 0.704 nan 8.150 nan 0.000 0.402 159 Y N 2.293 122.565 120.300 -0.046 0.000 2.605 159 Y HA 0.446 4.996 4.550 -0.001 0.000 0.336 159 Y C -0.731 175.045 175.900 -0.207 0.000 1.111 159 Y CA -0.101 57.754 58.100 -0.409 0.000 1.422 159 Y CB 0.497 38.765 38.460 -0.320 0.000 1.193 159 Y HN 0.490 nan 8.280 nan 0.000 0.526 160 L N 10.505 131.339 121.223 -0.648 0.000 2.417 160 L HA 0.492 4.831 4.340 -0.001 0.000 0.259 160 L C -2.513 174.036 176.870 -0.536 0.000 1.023 160 L CA -2.185 52.401 54.840 -0.424 0.000 0.901 160 L CB 1.166 43.120 42.059 -0.176 0.000 1.227 160 L HN 0.488 nan 8.230 nan 0.000 0.454 161 P HA 0.230 nan 4.420 nan 0.000 0.271 161 P C -0.306 176.870 177.300 -0.208 0.000 1.216 161 P CA -0.303 62.554 63.100 -0.405 0.000 0.776 161 P CB 0.416 31.948 31.700 -0.280 0.000 0.881 162 T N -0.731 113.718 114.554 -0.175 0.000 2.900 162 T HA 0.298 4.647 4.350 -0.001 0.000 0.307 162 T C -0.010 174.653 174.700 -0.061 0.000 1.065 162 T CA -0.432 61.600 62.100 -0.112 0.000 1.105 162 T CB 0.086 68.883 68.868 -0.117 0.000 0.979 162 T HN 0.107 nan 8.240 nan 0.000 0.544 163 V N 3.684 123.579 119.914 -0.031 0.000 2.376 163 V HA 0.293 4.412 4.120 -0.001 0.000 0.287 163 V C -0.023 176.046 176.094 -0.040 0.000 1.015 163 V CA -1.151 61.125 62.300 -0.041 0.000 0.834 163 V CB 0.936 32.749 31.823 -0.017 0.000 1.001 163 V HN 1.155 nan 8.190 nan 0.000 0.428 164 D N 2.904 123.275 120.400 -0.048 0.000 2.390 164 D HA -0.119 4.521 4.640 -0.001 0.000 0.236 164 D C 1.061 177.367 176.300 0.010 0.000 1.189 164 D CA -0.048 53.949 54.000 -0.005 0.000 0.887 164 D CB 0.674 41.471 40.800 -0.005 0.000 1.198 164 D HN 0.468 nan 8.370 nan 0.000 0.444 165 Y N 1.691 121.963 120.300 -0.046 0.000 2.139 165 Y HA -0.284 4.265 4.550 -0.001 0.000 0.282 165 Y C 2.436 178.312 175.900 -0.040 0.000 1.179 165 Y CA 2.705 60.785 58.100 -0.033 0.000 1.161 165 Y CB -0.722 37.725 38.460 -0.021 0.000 0.970 165 Y HN 0.533 nan 8.280 nan 0.000 0.511 166 A N 0.176 122.935 122.820 -0.102 0.000 1.883 166 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 166 A C 2.321 179.763 177.584 -0.237 0.000 1.186 166 A CA 2.248 54.181 52.037 -0.174 0.000 0.624 166 A CB -1.084 17.883 19.000 -0.055 0.000 0.822 166 A HN 0.569 nan 8.150 nan 0.000 0.444 167 I N -1.471 118.953 120.570 -0.245 0.000 2.277 167 I HA -0.202 3.967 4.170 -0.001 0.000 0.243 167 I C 2.615 178.399 176.117 -0.556 0.000 1.094 167 I CA 0.911 61.978 61.300 -0.388 0.000 1.393 167 I CB -0.516 37.222 38.000 -0.437 0.000 1.078 167 I HN 0.486 nan 8.210 nan 0.000 0.417 168 c N 1.158 119.518 118.600 -0.400 0.000 2.422 168 c HA -0.091 4.478 4.570 -0.001 0.000 0.279 168 c C 2.555 176.630 174.090 -0.027 0.000 1.305 168 c CA 1.266 57.488 56.329 -0.178 0.000 1.757 168 c CB -1.122 41.389 42.510 0.003 0.000 1.962 168 c HN 0.588 nan 8.230 nan 0.000 0.499 169 S N 0.603 116.160 115.700 -0.239 0.000 3.456 169 S HA 0.178 4.647 4.470 -0.001 0.000 0.229 169 S C 0.955 175.492 174.600 -0.106 0.000 1.416 169 S CA 0.716 58.777 58.200 -0.232 0.000 1.197 169 S CB -0.685 62.087 63.200 -0.714 0.000 1.201 169 S HN 0.871 nan 8.310 nan 0.000 0.479 170 S N -0.678 115.067 115.700 0.075 0.000 2.446 170 S HA -0.348 4.121 4.470 -0.001 0.000 0.328 170 S C 0.628 175.129 174.600 -0.164 0.000 1.346 170 S CA 2.291 60.475 58.200 -0.027 0.000 1.166 170 S CB -1.610 61.584 63.200 -0.010 0.000 1.238 170 S HN 0.812 nan 8.310 nan 0.000 0.770 171 Y N -1.431 118.821 120.300 -0.080 0.000 2.744 171 Y HA 0.491 5.040 4.550 -0.001 0.000 0.150 171 Y C 1.886 177.676 175.900 -0.184 0.000 0.892 171 Y CA -0.367 57.662 58.100 -0.118 0.000 1.598 171 Y CB -0.582 37.877 38.460 -0.002 0.000 1.096 171 Y HN 0.158 nan 8.280 nan 0.000 0.405 172 W N 0.279 121.706 121.300 0.212 0.000 2.996 172 W HA 0.350 5.010 4.660 -0.001 0.000 0.270 172 W C 1.282 177.854 176.519 0.088 0.000 1.280 172 W CA 0.919 58.343 57.345 0.133 0.000 1.549 172 W CB 0.016 29.564 29.460 0.147 0.000 1.079 172 W HN 0.644 nan 8.180 nan 0.000 0.629 173 G N 0.749 109.703 108.800 0.256 0.000 2.574 173 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.286 173 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.286 173 G C 1.041 176.027 174.900 0.143 0.000 1.212 173 G CA 0.505 45.694 45.100 0.148 0.000 0.979 173 G HN 0.044 nan 8.290 nan 0.000 0.557 174 S N 0.101 115.874 115.700 0.122 0.000 2.515 174 S HA 0.026 4.496 4.470 -0.001 0.000 0.231 174 S C 2.475 177.157 174.600 0.136 0.000 0.987 174 S CA 1.869 60.135 58.200 0.110 0.000 0.936 174 S CB -0.426 62.821 63.200 0.078 0.000 0.766 174 S HN 0.750 nan 8.310 nan 0.000 0.528 175 T N 0.986 115.656 114.554 0.193 0.000 2.759 175 T HA -0.029 4.321 4.350 -0.001 0.000 0.269 175 T C 0.786 175.581 174.700 0.159 0.000 1.042 175 T CA 0.754 62.966 62.100 0.188 0.000 1.140 175 T CB -0.081 68.999 68.868 0.354 0.000 0.864 175 T HN 0.222 nan 8.240 nan 0.000 0.455 176 V N 2.217 122.244 119.914 0.190 0.000 2.567 176 V HA 0.387 4.507 4.120 -0.001 0.000 0.289 176 V C -0.441 175.794 176.094 0.235 0.000 1.049 176 V CA -0.615 61.776 62.300 0.152 0.000 0.969 176 V CB 1.107 32.991 31.823 0.102 0.000 0.995 176 V HN 0.141 nan 8.190 nan 0.000 0.471 177 K N 3.926 124.442 120.400 0.195 0.000 2.313 177 K HA 0.344 4.663 4.320 -0.001 0.000 0.235 177 K C 0.783 177.389 176.600 0.010 0.000 1.035 177 K CA -0.786 55.595 56.287 0.156 0.000 0.868 177 K CB 0.640 33.146 32.500 0.011 0.000 1.232 177 K HN 0.643 nan 8.250 nan 0.000 0.459 178 N N 0.640 119.133 118.700 -0.345 0.000 2.459 178 N HA -0.121 4.618 4.740 -0.001 0.000 0.181 178 N C 0.553 175.904 175.510 -0.264 0.000 1.046 178 N CA 0.737 53.433 53.050 -0.590 0.000 0.904 178 N CB 0.299 38.381 38.487 -0.675 0.000 0.964 178 N HN 0.522 nan 8.380 nan 0.000 0.444 179 S N -0.471 115.121 115.700 -0.180 0.000 2.701 179 S HA 0.193 4.662 4.470 -0.001 0.000 0.220 179 S C 0.559 175.145 174.600 -0.023 0.000 0.954 179 S CA -0.195 57.926 58.200 -0.131 0.000 0.936 179 S CB -0.039 63.049 63.200 -0.187 0.000 0.777 179 S HN 0.154 nan 8.310 nan 0.000 0.518 180 M N 0.764 120.355 119.600 -0.015 0.000 2.690 180 M HA 0.582 5.062 4.480 -0.001 0.000 0.302 180 M C -1.322 175.007 176.300 0.048 0.000 1.234 180 M CA -0.816 54.501 55.300 0.028 0.000 0.853 180 M CB 2.527 35.130 32.600 0.006 0.000 1.748 180 M HN -0.119 nan 8.290 nan 0.000 0.469 181 V N 0.469 120.431 119.914 0.079 0.000 2.604 181 V HA 0.483 4.602 4.120 -0.001 0.000 0.305 181 V C -1.051 175.131 176.094 0.147 0.000 1.043 181 V CA -0.764 61.587 62.300 0.085 0.000 0.888 181 V CB 1.958 33.803 31.823 0.035 0.000 0.995 181 V HN 0.955 nan 8.190 nan 0.000 0.429 182 c N 3.769 122.432 118.600 0.104 0.000 2.351 182 c HA 0.946 5.516 4.570 -0.001 0.000 0.326 182 c C 0.424 174.585 174.090 0.119 0.000 1.272 182 c CA -0.540 55.872 56.329 0.138 0.000 1.650 182 c CB 0.486 43.065 42.510 0.116 0.000 2.257 182 c HN 1.048 nan 8.230 nan 0.000 0.505 183 A N 2.742 125.688 122.820 0.211 0.000 2.486 183 A HA 0.940 5.259 4.320 -0.001 0.000 0.300 183 A C 0.139 177.801 177.584 0.129 0.000 1.048 183 A CA 0.508 52.599 52.037 0.089 0.000 0.696 183 A CB 0.964 19.924 19.000 -0.067 0.000 1.278 183 A HN 2.372 nan 8.150 nan 0.000 0.405 184 G N 0.954 109.777 108.800 0.040 0.000 2.520 184 G HA2 0.406 4.365 3.960 -0.001 0.000 0.248 184 G HA3 0.406 4.365 3.960 -0.001 0.000 0.248 184 G C 1.404 176.363 174.900 0.098 0.000 1.161 184 G CA 1.392 46.523 45.100 0.052 0.000 0.946 184 G HN 2.868 nan 8.290 nan 0.000 0.565 185 G N -0.508 108.353 108.800 0.102 0.000 2.132 185 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.234 185 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.234 185 G C 0.763 175.691 174.900 0.048 0.000 0.989 185 G CA 1.423 46.580 45.100 0.096 0.000 0.676 185 G HN 2.231 nan 8.290 nan 0.000 0.522 186 D N -0.055 120.371 120.400 0.044 0.000 2.340 186 D HA 0.352 4.991 4.640 -0.001 0.000 0.220 186 D C 1.762 178.069 176.300 0.012 0.000 1.039 186 D CA 0.699 54.717 54.000 0.029 0.000 0.866 186 D CB -0.572 40.252 40.800 0.041 0.000 0.913 186 D HN 1.626 nan 8.370 nan 0.000 0.523 187 G N 0.836 109.641 108.800 0.008 0.000 2.132 187 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.228 187 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.228 187 G C 0.034 174.942 174.900 0.013 0.000 1.000 187 G CA -0.157 44.943 45.100 -0.000 0.000 0.693 187 G HN 0.472 nan 8.290 nan 0.000 0.515 188 R N 0.359 120.888 120.500 0.047 0.000 2.598 188 R HA 0.361 4.700 4.340 -0.001 0.000 0.266 188 R C 0.970 177.303 176.300 0.055 0.000 0.977 188 R CA 1.343 57.475 56.100 0.054 0.000 1.097 188 R CB 0.254 30.591 30.300 0.062 0.000 0.911 188 R HN 1.382 nan 8.270 nan 0.000 0.419 189 S N -0.859 114.876 115.700 0.059 0.000 2.683 189 S HA 0.472 4.941 4.470 -0.001 0.000 0.264 189 S C -0.446 174.190 174.600 0.059 0.000 1.066 189 S CA -0.816 57.423 58.200 0.064 0.000 0.846 189 S CB 0.475 63.712 63.200 0.060 0.000 1.114 189 S HN 0.825 nan 8.310 nan 0.000 0.476 190 G N -0.718 108.108 108.800 0.043 0.000 2.528 190 G HA2 0.628 4.587 3.960 -0.001 0.000 0.289 190 G HA3 0.628 4.587 3.960 -0.001 0.000 0.289 190 G C -0.388 174.532 174.900 0.033 0.000 1.192 190 G CA -0.277 44.838 45.100 0.025 0.000 0.921 190 G HN 1.242 nan 8.290 nan 0.000 0.512 191 c N -1.185 117.445 118.600 0.050 0.000 3.321 191 c HA 0.483 5.053 4.570 -0.001 0.000 0.329 191 c C -0.560 173.584 174.090 0.090 0.000 1.394 191 c CA -0.768 55.602 56.329 0.067 0.000 1.291 191 c CB 1.320 43.871 42.510 0.069 0.000 1.606 191 c HN 0.829 nan 8.230 nan 0.000 0.463 192 Q N 1.083 120.941 119.800 0.097 0.000 2.436 192 Q HA 0.371 4.711 4.340 -0.001 0.000 0.326 192 Q C 1.031 177.125 176.000 0.158 0.000 1.079 192 Q CA 2.279 58.153 55.803 0.119 0.000 1.049 192 Q CB -0.009 28.793 28.738 0.106 0.000 1.047 192 Q HN 1.450 nan 8.270 nan 0.000 0.386 193 G N 2.648 111.559 108.800 0.186 0.000 2.231 193 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.206 193 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.206 193 G C 0.477 175.576 174.900 0.332 0.000 0.996 193 G CA 0.072 45.340 45.100 0.280 0.000 0.645 193 G HN 0.604 nan 8.290 nan 0.000 0.498 194 D N 1.040 121.568 120.400 0.212 0.000 2.346 194 D HA 0.208 4.848 4.640 -0.001 0.000 0.206 194 D C 1.434 177.809 176.300 0.125 0.000 1.001 194 D CA 0.698 54.803 54.000 0.175 0.000 0.871 194 D CB 0.103 40.965 40.800 0.104 0.000 0.943 194 D HN 0.334 nan 8.370 nan 0.000 0.518 195 S N -0.445 115.320 115.700 0.108 0.000 2.571 195 S HA 0.237 4.706 4.470 -0.001 0.000 0.298 195 S C 1.581 176.175 174.600 -0.009 0.000 1.280 195 S CA 0.972 59.211 58.200 0.065 0.000 1.052 195 S CB 0.683 63.979 63.200 0.159 0.000 0.799 195 S HN 0.490 nan 8.310 nan 0.000 0.501 196 G N 2.029 110.793 108.800 -0.060 0.000 2.234 196 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.260 196 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.260 196 G C 0.442 175.346 174.900 0.006 0.000 0.987 196 G CA 0.126 45.181 45.100 -0.074 0.000 0.625 196 G HN 1.136 nan 8.290 nan 0.000 0.532 197 G N 0.555 109.384 108.800 0.048 0.000 2.621 197 G HA2 0.648 4.608 3.960 -0.001 0.000 0.271 197 G HA3 0.648 4.608 3.960 -0.001 0.000 0.271 197 G C -1.981 172.932 174.900 0.022 0.000 1.236 197 G CA -0.318 44.818 45.100 0.060 0.000 0.958 197 G HN 0.357 nan 8.290 nan 0.000 0.512 198 P HA 0.346 nan 4.420 nan 0.000 0.282 198 P C -1.107 175.972 177.300 -0.369 0.000 1.259 198 P CA -0.638 62.308 63.100 -0.258 0.000 0.826 198 P CB 1.947 33.367 31.700 -0.467 0.000 1.064 199 L N 3.146 124.130 121.223 -0.398 0.000 2.345 199 L HA 0.368 4.708 4.340 -0.001 0.000 0.274 199 L C -0.434 176.231 176.870 -0.342 0.000 0.999 199 L CA -0.420 54.153 54.840 -0.444 0.000 0.849 199 L CB 0.139 41.733 42.059 -0.774 0.000 1.220 199 L HN 0.339 nan 8.230 nan 0.000 0.422 200 H N 4.309 123.306 119.070 -0.122 0.000 2.668 200 H HA 0.354 4.910 4.556 -0.001 0.000 0.303 200 H C -0.739 174.726 175.328 0.228 0.000 1.074 200 H CA -0.529 55.562 56.048 0.073 0.000 1.406 200 H CB 0.916 30.660 29.762 -0.030 0.000 1.442 200 H HN 0.568 nan 8.280 nan 0.000 0.482 201 c N 4.343 123.157 118.600 0.356 0.000 2.417 201 c HA 0.175 4.744 4.570 -0.001 0.000 0.324 201 c C 0.467 174.636 174.090 0.130 0.000 1.240 201 c CA -0.953 55.478 56.329 0.169 0.000 1.632 201 c CB 1.055 43.427 42.510 -0.230 0.000 2.241 201 c HN 0.647 nan 8.230 nan 0.000 0.499 202 L N 4.382 125.579 121.223 -0.043 0.000 2.385 202 L HA 0.521 4.860 4.340 -0.001 0.000 0.281 202 L C -0.464 176.301 176.870 -0.175 0.000 1.106 202 L CA 0.756 55.382 54.840 -0.357 0.000 0.856 202 L CB 0.247 42.047 42.059 -0.430 0.000 1.186 202 L HN 0.565 nan 8.230 nan 0.000 0.453 203 V N 5.660 125.500 119.914 -0.123 0.000 2.482 203 V HA 0.395 4.514 4.120 -0.001 0.000 0.295 203 V C -0.100 175.971 176.094 -0.037 0.000 1.026 203 V CA -0.943 61.325 62.300 -0.052 0.000 0.856 203 V CB 1.414 33.253 31.823 0.027 0.000 1.001 203 V HN 0.807 nan 8.190 nan 0.000 0.424 204 N N 3.942 122.619 118.700 -0.039 0.000 2.738 204 N HA -0.202 4.538 4.740 -0.001 0.000 0.249 204 N C 1.204 176.690 175.510 -0.039 0.000 1.047 204 N CA 1.512 54.546 53.050 -0.027 0.000 0.707 204 N CB -0.937 37.547 38.487 -0.006 0.000 0.937 204 N HN 1.597 nan 8.380 nan 0.000 0.545 205 G N -0.697 108.061 108.800 -0.069 0.000 2.189 205 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.267 205 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.267 205 G C -0.125 174.721 174.900 -0.091 0.000 0.975 205 G CA 1.156 46.210 45.100 -0.077 0.000 0.644 205 G HN 0.864 nan 8.290 nan 0.000 0.537 206 Q N -0.964 118.779 119.800 -0.095 0.000 2.397 206 Q HA 0.677 5.016 4.340 -0.001 0.000 0.275 206 Q C -1.264 174.699 176.000 -0.062 0.000 1.090 206 Q CA -1.219 54.559 55.803 -0.042 0.000 0.809 206 Q CB 1.436 30.191 28.738 0.027 0.000 1.362 206 Q HN 0.194 nan 8.270 nan 0.000 0.431 207 Y N 0.790 121.169 120.300 0.131 0.000 2.313 207 Y HA 0.635 5.185 4.550 -0.001 0.000 0.332 207 Y C 0.070 176.104 175.900 0.223 0.000 1.071 207 Y CA 0.161 58.388 58.100 0.210 0.000 1.169 207 Y CB 1.945 40.576 38.460 0.285 0.000 1.192 207 Y HN 0.736 nan 8.280 nan 0.000 0.487 208 A N 2.394 125.463 122.820 0.414 0.000 2.454 208 A HA 0.734 5.054 4.320 -0.001 0.000 0.302 208 A C -1.451 176.348 177.584 0.359 0.000 1.079 208 A CA -0.820 51.417 52.037 0.333 0.000 0.731 208 A CB 1.024 20.186 19.000 0.270 0.000 1.299 208 A HN 0.457 nan 8.150 nan 0.000 0.413 209 V N 3.257 123.288 119.914 0.196 0.000 2.356 209 V HA 0.163 4.282 4.120 -0.001 0.000 0.258 209 V C 0.789 176.900 176.094 0.029 0.000 1.065 209 V CA 0.080 62.425 62.300 0.075 0.000 0.935 209 V CB -0.420 31.408 31.823 0.008 0.000 1.061 209 V HN 1.000 nan 8.190 nan 0.000 0.484 210 H N 3.102 122.139 119.070 -0.055 0.000 2.575 210 H HA 0.308 4.864 4.556 -0.001 0.000 0.267 210 H C 1.025 176.308 175.328 -0.076 0.000 0.966 210 H CA 0.662 56.677 56.048 -0.055 0.000 1.165 210 H CB 1.450 31.169 29.762 -0.071 0.000 1.433 210 H HN 0.718 nan 8.280 nan 0.000 0.544 211 G N 0.272 109.057 108.800 -0.024 0.000 2.690 211 G HA2 0.433 4.393 3.960 -0.001 0.000 0.293 211 G HA3 0.433 4.393 3.960 -0.001 0.000 0.293 211 G C -1.538 173.408 174.900 0.078 0.000 1.399 211 G CA -0.368 44.736 45.100 0.006 0.000 0.890 211 G HN -0.017 nan 8.290 nan 0.000 0.485 212 V N 1.233 121.247 119.914 0.166 0.000 2.376 212 V HA 0.354 4.473 4.120 -0.001 0.000 0.287 212 V C 0.373 176.567 176.094 0.168 0.000 1.015 212 V CA -0.697 61.672 62.300 0.116 0.000 0.834 212 V CB 1.333 33.162 31.823 0.010 0.000 1.001 212 V HN 0.850 nan 8.190 nan 0.000 0.428 213 T N 3.384 118.043 114.554 0.175 0.000 2.866 213 T HA 0.050 4.399 4.350 -0.001 0.000 0.293 213 T C 1.005 175.632 174.700 -0.122 0.000 1.005 213 T CA 0.869 62.895 62.100 -0.123 0.000 1.162 213 T CB 0.957 69.779 68.868 -0.077 0.000 0.968 213 T HN 0.798 nan 8.240 nan 0.000 0.530 214 S N 2.263 117.817 115.700 -0.244 0.000 3.142 214 S HA 0.511 4.980 4.470 -0.001 0.000 0.223 214 S C -0.144 174.516 174.600 0.099 0.000 0.939 214 S CA -0.402 57.815 58.200 0.028 0.000 0.826 214 S CB 0.195 63.420 63.200 0.043 0.000 0.823 214 S HN 0.689 nan 8.310 nan 0.000 0.612 215 F N 0.346 120.167 119.950 -0.216 0.000 2.685 215 F HA 0.754 5.280 4.527 -0.001 0.000 0.315 215 F C -0.035 175.671 175.800 -0.158 0.000 1.126 215 F CA -0.552 57.339 58.000 -0.183 0.000 0.950 215 F CB 1.306 40.191 39.000 -0.192 0.000 1.360 215 F HN 0.105 nan 8.300 nan 0.000 0.469 216 V N -0.440 119.617 119.914 0.239 0.000 5.417 216 V HA 0.578 4.697 4.120 -0.001 0.000 0.119 216 V C 0.986 177.419 176.094 0.565 0.000 0.870 216 V CA -0.212 62.271 62.300 0.305 0.000 1.384 216 V CB 0.364 32.284 31.823 0.162 0.000 2.364 216 V HN 0.853 nan 8.190 nan 0.000 0.411 217 R N -0.584 120.010 120.500 0.156 0.000 2.279 217 R HA 0.493 4.833 4.340 -0.001 0.000 0.195 217 R C 2.130 178.460 176.300 0.049 0.000 0.905 217 R CA 0.385 56.538 56.100 0.088 0.000 1.044 217 R CB 0.200 30.537 30.300 0.061 0.000 1.056 217 R HN 0.530 nan 8.270 nan 0.000 0.535 218 L N -0.163 121.076 121.223 0.028 0.000 2.217 218 L HA 0.098 4.438 4.340 -0.001 0.000 0.211 218 L C 1.002 177.880 176.870 0.013 0.000 1.107 218 L CA 0.753 55.595 54.840 0.003 0.000 0.783 218 L CB -0.158 41.882 42.059 -0.032 0.000 0.919 218 L HN 0.248 nan 8.230 nan 0.000 0.442 219 G N -2.799 106.020 108.800 0.033 0.000 2.328 219 G HA2 0.012 3.972 3.960 -0.001 0.000 0.299 219 G HA3 0.012 3.972 3.960 -0.001 0.000 0.299 219 G C -0.649 174.284 174.900 0.055 0.000 1.435 219 G CA -0.623 44.499 45.100 0.037 0.000 0.865 219 G HN -0.181 nan 8.290 nan 0.000 0.601 220 c N 0.245 118.878 118.600 0.055 0.000 2.511 220 c HA 0.479 5.048 4.570 -0.001 0.000 0.300 220 c C 0.697 174.821 174.090 0.056 0.000 1.436 220 c CA 0.521 56.887 56.329 0.063 0.000 1.628 220 c CB -2.601 39.943 42.510 0.057 0.000 1.599 220 c HN 0.975 nan 8.230 nan 0.000 0.599 221 V N -1.036 118.877 119.914 -0.002 0.000 2.369 221 V HA -0.013 4.106 4.120 -0.001 0.000 0.271 221 V C -0.050 176.001 176.094 -0.071 0.000 1.791 221 V CA -0.646 61.627 62.300 -0.045 0.000 0.742 221 V CB -0.227 31.551 31.823 -0.073 0.000 1.293 221 V HN 0.258 nan 8.190 nan 0.000 0.445 222 T N 5.535 120.037 114.554 -0.087 0.000 2.871 222 T HA 0.325 4.674 4.350 -0.001 0.000 0.296 222 T C 0.961 175.537 174.700 -0.206 0.000 0.998 222 T CA 1.080 63.113 62.100 -0.111 0.000 1.162 222 T CB 0.021 68.829 68.868 -0.101 0.000 0.947 222 T HN 0.843 nan 8.240 nan 0.000 0.536 223 R N 0.876 121.235 120.500 -0.235 0.000 3.872 223 R HA -0.123 4.216 4.340 -0.001 0.000 0.341 223 R C -0.338 175.715 176.300 -0.412 0.000 1.172 223 R CA 0.745 56.548 56.100 -0.494 0.000 0.901 223 R CB -0.620 29.234 30.300 -0.744 0.000 1.422 223 R HN 0.361 nan 8.270 nan 0.000 0.523 224 K N 0.359 120.625 120.400 -0.224 0.000 2.954 224 K HA 0.246 4.566 4.320 -0.001 0.000 0.171 224 K C -2.481 174.228 176.600 0.181 0.000 1.079 224 K CA -1.599 54.517 56.287 -0.285 0.000 0.908 224 K CB 1.404 33.663 32.500 -0.402 0.000 1.142 224 K HN 0.057 nan 8.250 nan 0.000 0.613 225 P HA -0.050 nan 4.420 nan 0.000 0.270 225 P C -0.080 177.425 177.300 0.343 0.000 1.221 225 P CA 0.114 63.417 63.100 0.339 0.000 0.788 225 P CB 0.422 32.320 31.700 0.330 0.000 0.904 226 T N 0.756 115.399 114.554 0.148 0.000 2.901 226 T HA 0.224 4.573 4.350 -0.001 0.000 0.301 226 T C 0.229 174.729 174.700 -0.332 0.000 1.012 226 T CA -0.156 61.874 62.100 -0.117 0.000 1.135 226 T CB 0.157 68.930 68.868 -0.157 0.000 0.936 226 T HN 0.081 nan 8.240 nan 0.000 0.539 227 V N 4.497 123.936 119.914 -0.791 0.000 2.435 227 V HA 0.580 4.699 4.120 -0.001 0.000 0.290 227 V C -0.645 174.897 176.094 -0.920 0.000 1.030 227 V CA -0.678 61.089 62.300 -0.888 0.000 0.881 227 V CB 0.788 31.599 31.823 -1.686 0.000 0.983 227 V HN 0.700 nan 8.190 nan 0.000 0.445 228 F N 0.624 120.393 119.950 -0.301 0.000 2.561 228 F HA 0.541 5.068 4.527 -0.001 0.000 0.321 228 F C 0.674 176.406 175.800 -0.113 0.000 1.065 228 F CA -0.879 57.020 58.000 -0.170 0.000 0.934 228 F CB 1.607 40.541 39.000 -0.109 0.000 1.215 228 F HN 0.290 nan 8.300 nan 0.000 0.471 229 T N 1.413 116.034 114.554 0.112 0.000 2.851 229 T HA 0.189 4.539 4.350 -0.001 0.000 0.298 229 T C 0.159 174.938 174.700 0.132 0.000 0.977 229 T CA -0.433 61.713 62.100 0.077 0.000 1.126 229 T CB 0.317 69.168 68.868 -0.029 0.000 0.916 229 T HN 0.463 nan 8.240 nan 0.000 0.529 230 R N 3.487 124.079 120.500 0.154 0.000 2.291 230 R HA 0.201 4.540 4.340 -0.001 0.000 0.333 230 R C 1.028 177.447 176.300 0.198 0.000 1.082 230 R CA -0.232 55.945 56.100 0.129 0.000 0.948 230 R CB -0.116 30.221 30.300 0.063 0.000 1.009 230 R HN 0.520 nan 8.270 nan 0.000 0.460 231 V N 3.080 123.074 119.914 0.133 0.000 2.332 231 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 231 V C 2.184 178.354 176.094 0.127 0.000 1.055 231 V CA 2.340 64.727 62.300 0.144 0.000 1.038 231 V CB -0.438 31.406 31.823 0.035 0.000 0.651 231 V HN 0.962 nan 8.190 nan 0.000 0.450 232 S N 0.841 116.549 115.700 0.013 0.000 2.493 232 S HA -0.070 4.399 4.470 -0.001 0.000 0.243 232 S C 1.742 176.321 174.600 -0.035 0.000 0.991 232 S CA 1.162 59.345 58.200 -0.028 0.000 0.957 232 S CB -0.371 62.791 63.200 -0.063 0.000 0.756 232 S HN 0.601 nan 8.310 nan 0.000 0.521 233 A N -0.409 122.371 122.820 -0.068 0.000 2.251 233 A HA 0.406 4.725 4.320 -0.001 0.000 0.209 233 A C 0.832 178.112 177.584 -0.508 0.000 1.187 233 A CA -0.001 51.850 52.037 -0.311 0.000 0.823 233 A CB -0.323 18.396 19.000 -0.468 0.000 0.846 233 A HN 0.653 nan 8.150 nan 0.000 0.486 234 Y N -1.265 119.077 120.300 0.070 0.000 2.675 234 Y HA 0.260 4.810 4.550 -0.001 0.000 0.248 234 Y C 1.438 177.457 175.900 0.200 0.000 1.161 234 Y CA -0.886 57.319 58.100 0.175 0.000 1.203 234 Y CB 0.329 38.911 38.460 0.205 0.000 1.262 234 Y HN 0.120 nan 8.280 nan 0.000 0.544 235 I N -0.295 120.387 120.570 0.187 0.000 2.208 235 I HA -0.321 3.848 4.170 -0.001 0.000 0.245 235 I C 2.499 178.673 176.117 0.094 0.000 1.097 235 I CA 1.647 63.014 61.300 0.113 0.000 1.363 235 I CB -1.168 36.856 38.000 0.040 0.000 1.051 235 I HN 0.257 nan 8.210 nan 0.000 0.413 236 S N -0.262 115.500 115.700 0.104 0.000 2.368 236 S HA -0.237 4.233 4.470 -0.001 0.000 0.224 236 S C 1.966 176.630 174.600 0.107 0.000 1.029 236 S CA 1.126 59.371 58.200 0.075 0.000 0.988 236 S CB -0.521 62.719 63.200 0.068 0.000 0.838 236 S HN 0.529 nan 8.310 nan 0.000 0.462 237 W N 1.823 123.149 121.300 0.045 0.000 2.355 237 W HA -0.019 4.640 4.660 -0.001 0.000 0.309 237 W C 1.726 178.234 176.519 -0.019 0.000 1.206 237 W CA 1.480 58.850 57.345 0.041 0.000 1.284 237 W CB -0.555 29.017 29.460 0.188 0.000 1.145 237 W HN 0.310 nan 8.180 nan 0.000 0.502 238 I N 1.158 121.737 120.570 0.014 0.000 2.163 238 I HA -0.409 3.760 4.170 -0.001 0.000 0.243 238 I C 2.238 178.118 176.117 -0.394 0.000 1.085 238 I CA 1.732 62.865 61.300 -0.278 0.000 1.347 238 I CB -0.835 37.154 38.000 -0.018 0.000 1.044 238 I HN 0.038 nan 8.210 nan 0.000 0.408 239 N N 0.982 119.546 118.700 -0.227 0.000 2.166 239 N HA -0.175 4.564 4.740 -0.001 0.000 0.186 239 N C 1.522 176.867 175.510 -0.276 0.000 1.019 239 N CA 1.488 54.403 53.050 -0.226 0.000 0.856 239 N CB -0.718 37.694 38.487 -0.124 0.000 0.993 239 N HN 0.498 nan 8.380 nan 0.000 0.426 240 N N 0.008 118.540 118.700 -0.280 0.000 2.188 240 N HA -0.074 4.665 4.740 -0.001 0.000 0.184 240 N C 1.708 176.991 175.510 -0.377 0.000 1.018 240 N CA 0.700 53.586 53.050 -0.274 0.000 0.858 240 N CB 0.160 38.513 38.487 -0.223 0.000 0.989 240 N HN -0.034 nan 8.380 nan 0.000 0.426 241 V N 1.439 120.990 119.914 -0.605 0.000 2.270 241 V HA -0.179 3.941 4.120 -0.001 0.000 0.245 241 V C 2.043 177.774 176.094 -0.604 0.000 1.043 241 V CA 1.415 63.326 62.300 -0.648 0.000 1.014 241 V CB -0.421 30.813 31.823 -0.982 0.000 0.645 241 V HN 0.292 nan 8.190 nan 0.000 0.447 242 I N 0.666 120.758 120.570 -0.797 0.000 2.286 242 I HA -0.200 3.970 4.170 -0.001 0.000 0.248 242 I C 2.581 178.488 176.117 -0.350 0.000 1.115 242 I CA 1.392 62.168 61.300 -0.873 0.000 1.392 242 I CB -0.541 36.892 38.000 -0.947 0.000 1.065 242 I HN 0.279 nan 8.210 nan 0.000 0.418 243 A N 0.345 122.998 122.820 -0.279 0.000 2.067 243 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 243 A C 2.126 179.654 177.584 -0.093 0.000 1.158 243 A CA 1.771 53.718 52.037 -0.150 0.000 0.661 243 A CB -0.415 18.501 19.000 -0.140 0.000 0.801 243 A HN 0.506 nan 8.150 nan 0.000 0.452 244 S N -1.267 114.369 115.700 -0.108 0.000 2.663 244 S HA 0.309 4.778 4.470 -0.001 0.000 0.243 244 S C 0.173 174.773 174.600 -0.000 0.000 1.009 244 S CA -0.759 57.409 58.200 -0.053 0.000 0.988 244 S CB -0.031 63.127 63.200 -0.070 0.000 0.896 244 S HN 0.420 nan 8.310 nan 0.000 0.502 245 N N 0.000 118.733 118.700 0.056 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.164 53.050 0.189 0.000 0.885 245 N CB 0.000 38.694 38.487 0.346 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667