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 1e38_1_B DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.117 176.094 0.039 0.000 1.182 16 V CA 0.000 62.321 62.300 0.034 0.000 1.235 16 V CB 0.000 31.830 31.823 0.011 0.000 1.184 17 V N 3.262 123.202 119.914 0.044 0.000 2.509 17 V HA 0.720 4.839 4.120 -0.001 0.000 0.284 17 V C 1.292 177.413 176.094 0.045 0.000 1.047 17 V CA 0.886 63.211 62.300 0.043 0.000 0.952 17 V CB 1.174 33.022 31.823 0.041 0.000 0.988 17 V HN 1.640 nan 8.190 nan 0.000 0.469 18 G N 3.478 112.305 108.800 0.044 0.000 2.176 18 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.252 18 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.252 18 G C 0.434 175.371 174.900 0.062 0.000 1.024 18 G CA 0.083 45.213 45.100 0.050 0.000 0.755 18 G HN 1.316 nan 8.290 nan 0.000 0.507 19 G N -1.135 107.699 108.800 0.057 0.000 2.557 19 G HA2 0.892 4.852 3.960 -0.001 0.000 0.302 19 G HA3 0.892 4.852 3.960 -0.001 0.000 0.302 19 G C 0.182 175.123 174.900 0.068 0.000 1.311 19 G CA 0.483 45.624 45.100 0.069 0.000 1.030 19 G HN 1.342 nan 8.290 nan 0.000 0.509 20 T N -2.533 112.069 114.554 0.080 0.000 2.907 20 T HA 0.538 4.888 4.350 -0.001 0.000 0.292 20 T C -0.413 174.326 174.700 0.064 0.000 1.043 20 T CA -0.726 61.419 62.100 0.074 0.000 1.003 20 T CB 2.266 71.188 68.868 0.091 0.000 1.084 20 T HN 0.574 nan 8.240 nan 0.000 0.483 21 E N 1.067 121.303 120.200 0.061 0.000 2.366 21 E HA 0.437 4.787 4.350 -0.001 0.000 0.266 21 E C 0.254 176.918 176.600 0.108 0.000 1.015 21 E CA -0.674 55.769 56.400 0.071 0.000 0.906 21 E CB 0.455 30.211 29.700 0.092 0.000 0.979 21 E HN 0.859 nan 8.360 nan 0.000 0.443 22 A N 4.132 127.036 122.820 0.140 0.000 2.386 22 A HA 0.089 4.409 4.320 -0.001 0.000 0.248 22 A C 0.061 177.739 177.584 0.156 0.000 1.082 22 A CA -0.455 51.689 52.037 0.178 0.000 0.789 22 A CB 0.795 19.969 19.000 0.291 0.000 1.025 22 A HN 0.720 nan 8.150 nan 0.000 0.490 23 Q N 0.275 120.074 119.800 -0.000 0.000 2.392 23 Q HA 0.149 4.488 4.340 -0.001 0.000 0.262 23 Q C 1.243 177.173 176.000 -0.116 0.000 1.003 23 Q CA 0.512 56.263 55.803 -0.086 0.000 0.888 23 Q CB 0.493 29.142 28.738 -0.148 0.000 1.260 23 Q HN 0.708 nan 8.270 nan 0.000 0.435 24 R N 1.934 122.294 120.500 -0.233 0.000 2.154 24 R HA -0.205 4.134 4.340 -0.001 0.000 0.248 24 R C 0.260 176.574 176.300 0.024 0.000 1.155 24 R CA 1.956 57.928 56.100 -0.213 0.000 0.979 24 R CB 0.007 30.197 30.300 -0.183 0.000 0.869 24 R HN 0.812 nan 8.270 nan 0.000 0.452 25 N N -1.390 117.269 118.700 -0.068 0.000 2.282 25 N HA 0.062 4.802 4.740 -0.001 0.000 0.240 25 N C 0.247 175.597 175.510 -0.267 0.000 1.182 25 N CA -0.140 52.828 53.050 -0.136 0.000 0.874 25 N CB 0.826 39.169 38.487 -0.241 0.000 1.126 25 N HN -0.101 nan 8.380 nan 0.000 0.516 26 S N -0.462 115.006 115.700 -0.387 0.000 2.377 26 S HA 0.084 4.553 4.470 -0.001 0.000 0.223 26 S C -0.301 173.711 174.600 -0.981 0.000 1.030 26 S CA 0.548 58.242 58.200 -0.844 0.000 0.970 26 S CB -0.112 62.367 63.200 -1.203 0.000 0.830 26 S HN 0.607 nan 8.310 nan 0.000 0.473 27 W N 2.090 123.288 121.300 -0.170 0.000 1.950 27 W HA 0.382 5.042 4.660 -0.001 0.000 0.289 27 W C -2.190 174.320 176.519 -0.016 0.000 0.883 27 W CA -1.582 55.662 57.345 -0.168 0.000 2.031 27 W CB 0.470 29.797 29.460 -0.221 0.000 2.266 27 W HN 0.104 nan 8.180 nan 0.000 0.400 28 P HA -0.142 nan 4.420 nan 0.000 0.234 28 P C 1.351 178.751 177.300 0.167 0.000 1.167 28 P CA 1.355 64.535 63.100 0.134 0.000 0.763 28 P CB 0.290 32.014 31.700 0.039 0.000 0.835 29 S N -1.956 113.870 115.700 0.210 0.000 2.558 29 S HA 0.010 4.479 4.470 -0.001 0.000 0.217 29 S C 1.092 175.821 174.600 0.215 0.000 0.975 29 S CA -0.304 58.015 58.200 0.199 0.000 0.912 29 S CB -0.670 62.652 63.200 0.203 0.000 0.776 29 S HN 0.060 nan 8.310 nan 0.000 0.526 30 Q N 1.905 121.862 119.800 0.261 0.000 2.311 30 Q HA 0.481 4.820 4.340 -0.001 0.000 0.272 30 Q C -0.416 175.753 176.000 0.280 0.000 1.012 30 Q CA -0.232 55.718 55.803 0.247 0.000 0.891 30 Q CB 0.363 29.229 28.738 0.214 0.000 1.201 30 Q HN 0.618 nan 8.270 nan 0.000 0.391 31 I N -0.227 120.511 120.570 0.280 0.000 2.957 31 I HA 0.671 4.840 4.170 -0.001 0.000 0.310 31 I C -0.755 175.579 176.117 0.361 0.000 1.063 31 I CA -0.776 60.683 61.300 0.265 0.000 1.033 31 I CB 2.401 40.483 38.000 0.137 0.000 1.230 31 I HN 0.445 nan 8.210 nan 0.000 0.447 32 S N 3.641 119.454 115.700 0.188 0.000 2.433 32 S HA 0.679 5.148 4.470 -0.001 0.000 0.310 32 S C -0.871 173.732 174.600 0.006 0.000 1.097 32 S CA -0.561 57.697 58.200 0.096 0.000 1.103 32 S CB 0.545 63.586 63.200 -0.265 0.000 0.992 32 S HN 0.735 nan 8.310 nan 0.000 0.469 33 L N 5.897 127.100 121.223 -0.034 0.000 2.264 33 L HA 0.563 4.903 4.340 -0.001 0.000 0.289 33 L C -0.517 176.301 176.870 -0.087 0.000 1.044 33 L CA 0.390 55.200 54.840 -0.050 0.000 0.807 33 L CB 1.066 43.107 42.059 -0.031 0.000 1.192 33 L HN 0.753 nan 8.230 nan 0.000 0.425 34 Q N 4.204 124.013 119.800 0.014 0.000 2.413 34 Q HA 0.488 4.828 4.340 -0.001 0.000 0.276 34 Q C -1.648 174.539 176.000 0.311 0.000 1.099 34 Q CA -0.782 55.073 55.803 0.087 0.000 0.814 34 Q CB 2.562 31.350 28.738 0.084 0.000 1.379 34 Q HN 0.667 nan 8.270 nan 0.000 0.436 35 Y N -2.524 117.935 120.300 0.265 0.000 2.630 35 Y HA 0.516 5.065 4.550 -0.001 0.000 0.337 35 Y C 0.407 176.348 175.900 0.068 0.000 1.051 35 Y CA -1.303 56.930 58.100 0.221 0.000 1.121 35 Y CB 1.155 39.661 38.460 0.077 0.000 1.299 35 Y HN 0.484 nan 8.280 nan 0.000 0.498 36 S N 1.298 116.908 115.700 -0.150 0.000 3.077 36 S HA 0.067 4.537 4.470 -0.001 0.000 0.244 36 S C 0.080 174.586 174.600 -0.157 0.000 1.013 36 S CA 0.533 58.638 58.200 -0.158 0.000 1.121 36 S CB -1.617 61.531 63.200 -0.087 0.000 0.847 36 S HN 0.726 nan 8.310 nan 0.000 0.514 37 S N -0.516 115.050 115.700 -0.224 0.000 2.740 37 S HA 0.808 5.277 4.470 -0.001 0.000 0.300 37 S C -1.306 173.086 174.600 -0.346 0.000 1.147 37 S CA -1.040 57.070 58.200 -0.150 0.000 0.871 37 S CB 0.943 64.107 63.200 -0.060 0.000 1.173 37 S HN 0.391 nan 8.310 nan 0.000 0.510 38 W N -0.323 120.904 121.300 -0.123 0.000 2.844 38 W HA 0.771 5.431 4.660 0.001 0.000 0.340 38 W C -0.346 176.026 176.519 -0.245 0.000 1.093 38 W CA -0.548 56.692 57.345 -0.174 0.000 1.212 38 W CB 2.304 31.692 29.460 -0.119 0.000 1.422 38 W HN 0.996 nan 8.180 nan 0.000 0.515 39 A N 1.442 124.136 122.820 -0.210 0.000 2.356 39 A HA 0.489 4.808 4.320 -0.001 0.000 0.310 39 A C -1.513 175.937 177.584 -0.223 0.000 1.075 39 A CA -0.805 51.046 52.037 -0.311 0.000 0.746 39 A CB 0.637 19.269 19.000 -0.613 0.000 1.221 39 A HN 0.764 nan 8.150 nan 0.000 0.443 40 H N 1.000 119.989 119.070 -0.134 0.000 2.848 40 H HA 0.379 4.935 4.556 -0.001 0.000 0.341 40 H C 0.923 176.284 175.328 0.054 0.000 1.060 40 H CA 1.785 57.797 56.048 -0.061 0.000 1.444 40 H CB 1.151 30.851 29.762 -0.104 0.000 1.446 40 H HN 0.579 nan 8.280 nan 0.000 0.583 41 T N 2.818 117.141 114.554 -0.385 0.000 2.980 41 T HA 0.254 4.604 4.350 -0.001 0.000 0.252 41 T C -0.486 174.084 174.700 -0.215 0.000 0.962 41 T CA 0.465 62.516 62.100 -0.081 0.000 0.932 41 T CB 0.141 69.141 68.868 0.220 0.000 1.188 41 T HN 0.616 nan 8.240 nan 0.000 0.500 42 c N -0.257 118.054 118.600 -0.482 0.000 3.306 42 c HA 0.764 5.334 4.570 -0.001 0.000 0.335 42 c C 0.746 174.817 174.090 -0.032 0.000 1.382 42 c CA -0.912 55.331 56.329 -0.143 0.000 1.254 42 c CB 1.192 43.661 42.510 -0.069 0.000 1.555 42 c HN 0.546 nan 8.230 nan 0.000 0.463 43 G N -0.299 108.591 108.800 0.151 0.000 2.568 43 G HA2 0.816 4.775 3.960 -0.001 0.000 0.293 43 G HA3 0.816 4.775 3.960 -0.001 0.000 0.293 43 G C -0.234 174.735 174.900 0.115 0.000 1.347 43 G CA 0.201 45.443 45.100 0.236 0.000 1.039 43 G HN 1.474 nan 8.290 nan 0.000 0.523 44 G N -2.517 106.361 108.800 0.130 0.000 2.495 44 G HA2 0.529 4.488 3.960 -0.001 0.000 0.294 44 G HA3 0.529 4.488 3.960 -0.001 0.000 0.294 44 G C -1.463 173.496 174.900 0.099 0.000 1.397 44 G CA -0.352 44.798 45.100 0.083 0.000 0.790 44 G HN 0.701 nan 8.290 nan 0.000 0.486 45 T N 0.723 115.328 114.554 0.084 0.000 2.841 45 T HA 0.449 4.799 4.350 -0.001 0.000 0.285 45 T C -0.568 174.195 174.700 0.106 0.000 0.991 45 T CA -0.344 61.812 62.100 0.094 0.000 0.966 45 T CB 1.625 70.531 68.868 0.064 0.000 0.962 45 T HN 0.572 nan 8.240 nan 0.000 0.438 46 L N 5.604 126.897 121.223 0.117 0.000 2.433 46 L HA 0.376 4.715 4.340 -0.001 0.000 0.275 46 L C 0.886 177.824 176.870 0.113 0.000 1.128 46 L CA 0.327 55.236 54.840 0.114 0.000 0.875 46 L CB -0.133 41.989 42.059 0.105 0.000 1.171 46 L HN 0.783 nan 8.230 nan 0.000 0.463 47 I N 0.852 121.496 120.570 0.123 0.000 4.139 47 I HA 0.401 4.570 4.170 -0.001 0.000 0.320 47 I C 0.517 176.697 176.117 0.106 0.000 1.290 47 I CA -0.172 61.187 61.300 0.099 0.000 1.253 47 I CB 0.014 38.055 38.000 0.069 0.000 1.122 47 I HN 0.390 nan 8.210 nan 0.000 0.421 48 R N 1.056 121.653 120.500 0.161 0.000 2.855 48 R HA 0.395 4.735 4.340 -0.001 0.000 0.266 48 R C 0.169 176.556 176.300 0.144 0.000 1.034 48 R CA -0.622 55.580 56.100 0.169 0.000 0.944 48 R CB 0.960 31.426 30.300 0.276 0.000 1.219 48 R HN 0.066 nan 8.270 nan 0.000 0.474 49 Q N 0.807 120.670 119.800 0.105 0.000 2.291 49 Q HA -0.135 4.205 4.340 -0.001 0.000 0.206 49 Q C 0.544 176.563 176.000 0.032 0.000 0.976 49 Q CA 1.594 57.433 55.803 0.060 0.000 0.875 49 Q CB 0.121 28.884 28.738 0.041 0.000 0.927 49 Q HN 0.424 nan 8.270 nan 0.000 0.450 50 N N -1.835 116.882 118.700 0.030 0.000 2.291 50 N HA 0.044 4.784 4.740 -0.001 0.000 0.244 50 N C -1.375 173.986 175.510 -0.248 0.000 1.216 50 N CA -0.144 52.832 53.050 -0.123 0.000 0.879 50 N CB 0.005 38.369 38.487 -0.206 0.000 1.167 50 N HN 0.056 nan 8.380 nan 0.000 0.515 51 W N 0.144 121.441 121.300 -0.004 0.000 2.998 51 W HA 0.606 5.266 4.660 -0.001 0.000 0.335 51 W C -0.977 175.545 176.519 0.005 0.000 1.110 51 W CA -0.763 56.577 57.345 -0.007 0.000 1.230 51 W CB 1.989 31.437 29.460 -0.020 0.000 1.405 51 W HN -0.319 nan 8.180 nan 0.000 0.493 52 V N 4.497 124.576 119.914 0.276 0.000 2.555 52 V HA 0.436 4.556 4.120 -0.001 0.000 0.302 52 V C -0.172 176.029 176.094 0.180 0.000 1.038 52 V CA -1.131 61.275 62.300 0.177 0.000 0.887 52 V CB 1.843 33.731 31.823 0.108 0.000 0.991 52 V HN 0.600 nan 8.190 nan 0.000 0.434 53 M N 4.299 123.976 119.600 0.127 0.000 2.157 53 M HA 0.554 5.034 4.480 -0.001 0.000 0.354 53 M C -0.274 176.058 176.300 0.054 0.000 1.170 53 M CA 0.491 55.849 55.300 0.096 0.000 1.060 53 M CB 1.170 33.815 32.600 0.076 0.000 1.615 53 M HN 0.847 nan 8.290 nan 0.000 0.460 54 T N 2.825 117.393 114.554 0.022 0.000 2.654 54 T HA 0.820 5.169 4.350 -0.001 0.000 0.289 54 T C -1.379 173.245 174.700 -0.128 0.000 1.062 54 T CA -0.472 61.603 62.100 -0.041 0.000 1.041 54 T CB 1.405 70.251 68.868 -0.037 0.000 1.417 54 T HN 0.793 nan 8.240 nan 0.000 0.510 55 A N 0.403 123.084 122.820 -0.232 0.000 2.316 55 A HA 0.722 5.041 4.320 -0.001 0.000 0.284 55 A C 1.480 178.774 177.584 -0.485 0.000 1.115 55 A CA 0.237 52.038 52.037 -0.393 0.000 0.812 55 A CB 0.254 18.907 19.000 -0.579 0.000 1.064 55 A HN 1.151 nan 8.150 nan 0.000 0.489 56 A N 0.889 123.318 122.820 -0.652 0.000 1.933 56 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 56 A C 1.808 178.966 177.584 -0.711 0.000 1.175 56 A CA 1.833 53.384 52.037 -0.809 0.000 0.628 56 A CB -1.080 17.034 19.000 -1.477 0.000 0.814 56 A HN 1.095 nan 8.150 nan 0.000 0.444 57 H N -1.877 116.813 119.070 -0.633 0.000 2.491 57 H HA -0.088 4.467 4.556 -0.001 0.000 0.290 57 H C 1.826 177.132 175.328 -0.036 0.000 1.050 57 H CA 1.352 57.328 56.048 -0.120 0.000 1.309 57 H CB -0.681 29.125 29.762 0.073 0.000 1.392 57 H HN 0.419 nan 8.280 nan 0.000 0.554 58 c N 1.588 119.942 118.600 -0.410 0.000 2.432 58 c HA -0.024 4.545 4.570 -0.001 0.000 0.282 58 c C 2.379 176.434 174.090 -0.059 0.000 1.388 58 c CA 0.866 57.081 56.329 -0.190 0.000 1.777 58 c CB -0.670 41.690 42.510 -0.250 0.000 1.882 58 c HN 0.687 nan 8.230 nan 0.000 0.520 59 V N -3.027 116.850 119.914 -0.063 0.000 3.043 59 V HA 0.278 4.397 4.120 -0.001 0.000 0.357 59 V C 0.875 176.998 176.094 0.048 0.000 1.372 59 V CA 0.433 62.732 62.300 -0.002 0.000 1.214 59 V CB -0.572 31.249 31.823 -0.003 0.000 1.224 59 V HN 0.188 nan 8.190 nan 0.000 0.507 60 D N 1.772 122.227 120.400 0.092 0.000 2.144 60 D HA -0.020 4.620 4.640 -0.001 0.000 0.200 60 D C 1.180 177.531 176.300 0.086 0.000 0.978 60 D CA 0.978 55.069 54.000 0.152 0.000 0.833 60 D CB 0.154 41.095 40.800 0.235 0.000 0.961 60 D HN 0.525 nan 8.370 nan 0.000 0.470 61 R N 1.326 121.850 120.500 0.040 0.000 2.441 61 R HA 0.156 4.495 4.340 -0.001 0.000 0.284 61 R C 0.276 176.574 176.300 -0.004 0.000 1.070 61 R CA -0.169 55.928 56.100 -0.003 0.000 1.047 61 R CB 0.804 31.066 30.300 -0.063 0.000 1.016 61 R HN -0.016 nan 8.270 nan 0.000 0.477 62 E N 4.370 124.567 120.200 -0.004 0.000 1.972 62 E HA 0.063 4.413 4.350 -0.001 0.000 0.292 62 E C -0.217 176.378 176.600 -0.008 0.000 1.193 62 E CA 0.152 56.556 56.400 0.006 0.000 1.228 62 E CB -0.041 29.666 29.700 0.010 0.000 1.167 62 E HN 0.331 nan 8.360 nan 0.000 0.479 63 L N 0.124 121.344 121.223 -0.006 0.000 2.298 63 L HA 0.446 4.785 4.340 -0.001 0.000 0.268 63 L C 0.840 177.745 176.870 0.059 0.000 1.010 63 L CA -0.887 53.953 54.840 0.001 0.000 0.812 63 L CB 1.372 43.401 42.059 -0.050 0.000 1.331 63 L HN 0.041 nan 8.230 nan 0.000 0.450 64 T N 0.193 114.798 114.554 0.086 0.000 2.862 64 T HA 0.677 5.026 4.350 -0.001 0.000 0.276 64 T C -0.508 174.348 174.700 0.260 0.000 0.974 64 T CA -0.548 61.630 62.100 0.130 0.000 0.966 64 T CB 1.221 70.136 68.868 0.078 0.000 1.072 64 T HN 0.718 nan 8.240 nan 0.000 0.538 65 R N -1.458 119.120 120.500 0.130 0.000 2.753 65 R HA 0.598 4.938 4.340 -0.001 0.000 0.272 65 R C -2.448 173.799 176.300 -0.089 0.000 1.034 65 R CA -0.875 55.161 56.100 -0.107 0.000 0.869 65 R CB 0.471 30.458 30.300 -0.521 0.000 1.264 65 R HN 0.386 nan 8.270 nan 0.000 0.481 66 V N 1.723 121.577 119.914 -0.100 0.000 2.513 66 V HA 0.532 4.652 4.120 -0.001 0.000 0.299 66 V C -0.588 175.429 176.094 -0.129 0.000 1.035 66 V CA -0.704 61.549 62.300 -0.078 0.000 0.889 66 V CB 1.975 33.773 31.823 -0.042 0.000 0.988 66 V HN 0.538 nan 8.190 nan 0.000 0.440 67 V N 5.596 125.423 119.914 -0.145 0.000 2.409 67 V HA 0.533 4.652 4.120 -0.001 0.000 0.291 67 V C -0.122 175.876 176.094 -0.159 0.000 1.020 67 V CA -0.618 61.523 62.300 -0.265 0.000 0.848 67 V CB 1.666 33.278 31.823 -0.350 0.000 0.990 67 V HN 0.724 nan 8.190 nan 0.000 0.430 68 V N 1.630 121.447 119.914 -0.162 0.000 2.850 68 V HA 0.997 5.117 4.120 -0.001 0.000 0.315 68 V C 0.989 177.052 176.094 -0.052 0.000 1.064 68 V CA 0.111 62.387 62.300 -0.040 0.000 0.979 68 V CB 1.125 32.942 31.823 -0.009 0.000 1.039 68 V HN 1.535 nan 8.190 nan 0.000 0.452 69 G N 1.216 110.052 108.800 0.060 0.000 2.160 69 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.251 69 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.251 69 G C -0.037 174.888 174.900 0.042 0.000 1.008 69 G CA 0.629 45.772 45.100 0.073 0.000 0.724 69 G HN 1.360 nan 8.290 nan 0.000 0.514 70 E N -0.977 119.291 120.200 0.114 0.000 2.277 70 E HA 0.676 5.026 4.350 -0.001 0.000 0.274 70 E C 0.760 177.626 176.600 0.443 0.000 1.022 70 E CA -0.614 55.873 56.400 0.145 0.000 0.853 70 E CB 0.898 30.577 29.700 -0.035 0.000 1.086 70 E HN 0.407 nan 8.360 nan 0.000 0.397 71 H N 2.315 121.549 119.070 0.273 0.000 2.089 71 H HA 0.332 4.888 4.556 -0.001 0.000 0.206 71 H C -0.525 175.050 175.328 0.412 0.000 0.872 71 H CA -0.026 56.233 56.048 0.353 0.000 0.979 71 H CB 0.507 30.367 29.762 0.164 0.000 1.266 71 H HN 0.380 nan 8.280 nan 0.000 0.389 72 N N 1.366 120.180 118.700 0.190 0.000 2.476 72 N HA 0.109 4.848 4.740 -0.001 0.000 0.257 72 N C 0.517 176.023 175.510 -0.006 0.000 0.970 72 N CA -0.075 53.029 53.050 0.091 0.000 0.938 72 N CB 1.170 39.721 38.487 0.107 0.000 1.144 72 N HN 0.402 nan 8.380 nan 0.000 0.500 73 L N 2.447 123.603 121.223 -0.113 0.000 2.201 73 L HA -0.020 4.320 4.340 -0.001 0.000 0.212 73 L C 1.352 178.172 176.870 -0.083 0.000 1.105 73 L CA 0.780 55.492 54.840 -0.213 0.000 0.775 73 L CB -0.060 41.795 42.059 -0.340 0.000 0.913 73 L HN 0.522 nan 8.230 nan 0.000 0.440 74 N N -0.720 117.960 118.700 -0.033 0.000 2.280 74 N HA 0.090 4.830 4.740 -0.001 0.000 0.192 74 N C 0.040 175.555 175.510 0.008 0.000 1.109 74 N CA 0.220 53.265 53.050 -0.008 0.000 0.855 74 N CB 0.877 39.365 38.487 0.002 0.000 0.974 74 N HN 0.445 nan 8.380 nan 0.000 0.482 75 Q N 0.118 119.928 119.800 0.017 0.000 2.456 75 Q HA 0.241 4.581 4.340 -0.001 0.000 0.284 75 Q C -1.277 174.743 176.000 0.033 0.000 1.061 75 Q CA -0.836 54.983 55.803 0.026 0.000 0.799 75 Q CB 2.013 30.772 28.738 0.034 0.000 1.445 75 Q HN -0.042 nan 8.270 nan 0.000 0.411 76 N N 0.399 119.117 118.700 0.030 0.000 2.475 76 N HA 0.055 4.795 4.740 -0.001 0.000 0.267 76 N C -0.376 175.146 175.510 0.020 0.000 1.169 76 N CA 0.577 53.647 53.050 0.032 0.000 0.947 76 N CB 0.559 39.062 38.487 0.027 0.000 1.061 76 N HN 0.517 nan 8.380 nan 0.000 0.466 77 N N 2.131 120.836 118.700 0.008 0.000 2.325 77 N HA 0.175 4.914 4.740 -0.001 0.000 0.182 77 N C 0.710 176.174 175.510 -0.077 0.000 1.088 77 N CA 0.474 53.512 53.050 -0.021 0.000 0.879 77 N CB 0.403 38.882 38.487 -0.013 0.000 0.983 77 N HN 0.745 nan 8.380 nan 0.000 0.471 78 G N 0.377 109.141 108.800 -0.060 0.000 2.143 78 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.248 78 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.248 78 G C 0.764 175.586 174.900 -0.130 0.000 0.991 78 G CA 1.119 46.177 45.100 -0.070 0.000 0.689 78 G HN 0.475 nan 8.290 nan 0.000 0.522 79 T N -3.044 111.400 114.554 -0.184 0.000 3.087 79 T HA 0.452 4.802 4.350 -0.001 0.000 0.283 79 T C 0.380 174.977 174.700 -0.171 0.000 0.956 79 T CA 0.540 62.482 62.100 -0.263 0.000 0.894 79 T CB 0.848 69.339 68.868 -0.628 0.000 1.160 79 T HN 0.331 nan 8.240 nan 0.000 0.532 80 E N 1.997 122.100 120.200 -0.163 0.000 2.373 80 E HA 0.525 4.874 4.350 -0.001 0.000 0.263 80 E C -0.356 176.071 176.600 -0.289 0.000 1.073 80 E CA -0.122 56.107 56.400 -0.285 0.000 0.894 80 E CB 0.571 29.990 29.700 -0.467 0.000 1.008 80 E HN 0.451 nan 8.360 nan 0.000 0.420 81 Q N 1.370 120.944 119.800 -0.377 0.000 2.337 81 Q HA 0.397 4.736 4.340 -0.001 0.000 0.270 81 Q C -1.337 174.421 176.000 -0.404 0.000 1.043 81 Q CA -0.665 54.991 55.803 -0.245 0.000 0.794 81 Q CB 1.569 30.245 28.738 -0.103 0.000 1.281 81 Q HN 0.498 nan 8.270 nan 0.000 0.446 82 Y N 0.729 120.962 120.300 -0.112 0.000 2.331 82 Y HA 0.597 5.146 4.550 -0.001 0.000 0.338 82 Y C -0.288 175.518 175.900 -0.156 0.000 0.992 82 Y CA -0.899 57.096 58.100 -0.176 0.000 1.121 82 Y CB 1.707 40.027 38.460 -0.235 0.000 1.184 82 Y HN 0.353 nan 8.280 nan 0.000 0.469 83 V N 2.932 122.818 119.914 -0.047 0.000 2.841 83 V HA 0.835 4.955 4.120 -0.001 0.000 0.310 83 V C -0.009 176.041 176.094 -0.073 0.000 1.090 83 V CA -0.561 61.707 62.300 -0.053 0.000 0.930 83 V CB 1.847 33.638 31.823 -0.054 0.000 1.014 83 V HN 0.888 nan 8.190 nan 0.000 0.425 84 G N 3.836 112.606 108.800 -0.051 0.000 2.572 84 G HA2 0.479 4.439 3.960 -0.001 0.000 0.261 84 G HA3 0.479 4.439 3.960 -0.001 0.000 0.261 84 G C -0.601 174.279 174.900 -0.033 0.000 1.197 84 G CA -0.362 44.721 45.100 -0.027 0.000 0.870 84 G HN 0.900 nan 8.290 nan 0.000 0.548 85 V N 1.088 120.998 119.914 -0.008 0.000 2.364 85 V HA 0.167 4.286 4.120 -0.001 0.000 0.272 85 V C 1.115 177.191 176.094 -0.029 0.000 1.036 85 V CA -0.139 62.147 62.300 -0.024 0.000 0.880 85 V CB 1.132 32.960 31.823 0.008 0.000 0.991 85 V HN 0.996 nan 8.190 nan 0.000 0.460 86 Q N 4.401 124.155 119.800 -0.077 0.000 2.259 86 Q HA 0.152 4.491 4.340 -0.001 0.000 0.201 86 Q C 0.753 176.715 176.000 -0.063 0.000 0.938 86 Q CA 0.813 56.573 55.803 -0.072 0.000 0.872 86 Q CB 0.534 29.206 28.738 -0.110 0.000 0.971 86 Q HN 0.669 nan 8.270 nan 0.000 0.494 87 K N 0.312 120.660 120.400 -0.087 0.000 2.498 87 K HA 0.451 4.770 4.320 -0.001 0.000 0.254 87 K C -1.723 174.882 176.600 0.009 0.000 0.933 87 K CA -0.509 55.756 56.287 -0.037 0.000 0.806 87 K CB 1.656 34.124 32.500 -0.054 0.000 1.301 87 K HN 0.060 nan 8.250 nan 0.000 0.432 88 I N 4.040 124.646 120.570 0.060 0.000 2.382 88 I HA 0.281 4.451 4.170 -0.001 0.000 0.286 88 I C -0.880 175.321 176.117 0.139 0.000 1.002 88 I CA -1.110 60.249 61.300 0.098 0.000 1.135 88 I CB 1.959 40.005 38.000 0.077 0.000 1.288 88 I HN 0.224 nan 8.210 nan 0.000 0.448 89 V N 7.484 127.517 119.914 0.199 0.000 2.293 89 V HA 0.306 4.426 4.120 -0.001 0.000 0.275 89 V C 0.175 176.445 176.094 0.293 0.000 1.021 89 V CA -0.650 61.782 62.300 0.221 0.000 0.815 89 V CB 1.437 33.377 31.823 0.195 0.000 1.025 89 V HN 0.385 nan 8.190 nan 0.000 0.448 90 V N 3.802 123.864 119.914 0.247 0.000 2.686 90 V HA 0.273 4.393 4.120 -0.001 0.000 0.295 90 V C 0.648 176.912 176.094 0.282 0.000 1.057 90 V CA -0.704 61.726 62.300 0.218 0.000 1.012 90 V CB 1.291 33.203 31.823 0.149 0.000 1.006 90 V HN 0.813 nan 8.190 nan 0.000 0.477 91 H N 6.473 125.550 119.070 0.013 0.000 3.034 91 H HA 0.026 4.582 4.556 -0.001 0.000 0.324 91 H C -1.689 173.666 175.328 0.045 0.000 1.015 91 H CA -1.037 54.880 56.048 -0.218 0.000 1.429 91 H CB 1.627 31.064 29.762 -0.542 0.000 1.429 91 H HN 0.375 nan 8.280 nan 0.000 0.585 92 P HA -0.134 nan 4.420 nan 0.000 0.222 92 P C 0.638 178.081 177.300 0.238 0.000 1.147 92 P CA 1.063 64.200 63.100 0.061 0.000 0.790 92 P CB 0.065 31.720 31.700 -0.076 0.000 0.780 93 Y N -2.379 118.011 120.300 0.150 0.000 2.466 93 Y HA 0.100 4.649 4.550 -0.001 0.000 0.272 93 Y C 1.092 176.907 175.900 -0.142 0.000 1.169 93 Y CA -1.532 56.411 58.100 -0.262 0.000 1.285 93 Y CB -0.887 36.934 38.460 -1.065 0.000 1.078 93 Y HN 0.084 nan 8.280 nan 0.000 0.523 94 W N 2.643 124.004 121.300 0.101 0.000 2.193 94 W HA 0.107 4.766 4.660 -0.001 0.000 0.338 94 W C -0.570 175.987 176.519 0.064 0.000 1.310 94 W CA 0.263 57.673 57.345 0.108 0.000 1.243 94 W CB 0.651 30.176 29.460 0.109 0.000 1.165 94 W HN 0.072 nan 8.180 nan 0.000 0.566 95 N N 3.311 121.425 118.700 -0.976 0.000 2.519 95 N HA 0.139 4.879 4.740 -0.001 0.000 0.286 95 N C 0.372 175.033 175.510 -1.415 0.000 1.079 95 N CA -0.308 52.180 53.050 -0.936 0.000 0.878 95 N CB 1.483 39.689 38.487 -0.469 0.000 1.375 95 N HN 0.318 nan 8.380 nan 0.000 0.514 96 T N 1.212 115.136 114.554 -1.051 0.000 2.849 96 T HA -0.202 4.148 4.350 -0.001 0.000 0.270 96 T C 0.829 175.326 174.700 -0.338 0.000 1.066 96 T CA 1.990 63.776 62.100 -0.523 0.000 1.130 96 T CB -0.253 68.567 68.868 -0.080 0.000 0.864 96 T HN 0.794 nan 8.240 nan 0.000 0.481 97 D N -0.024 120.187 120.400 -0.315 0.000 2.349 97 D HA 0.059 4.699 4.640 -0.001 0.000 0.224 97 D C 0.726 176.891 176.300 -0.225 0.000 1.029 97 D CA 0.118 53.992 54.000 -0.210 0.000 0.879 97 D CB 0.217 40.923 40.800 -0.157 0.000 0.906 97 D HN 0.211 nan 8.370 nan 0.000 0.528 98 D N -1.711 118.501 120.400 -0.313 0.000 2.989 98 D HA 0.594 5.234 4.640 -0.001 0.000 0.284 98 D C 0.312 176.455 176.300 -0.262 0.000 1.212 98 D CA 0.245 54.098 54.000 -0.247 0.000 1.055 98 D CB 1.004 41.685 40.800 -0.198 0.000 1.351 98 D HN 0.051 nan 8.370 nan 0.000 0.611 99 A N -1.459 121.347 122.820 -0.024 0.000 3.585 99 A HA 0.300 4.620 4.320 -0.001 0.000 0.217 99 A C 1.394 179.005 177.584 0.045 0.000 0.886 99 A CA 1.216 53.271 52.037 0.030 0.000 1.941 99 A CB -2.190 16.834 19.000 0.040 0.000 0.742 99 A HN 1.946 nan 8.150 nan 0.000 0.694 100 G N -2.440 106.422 108.800 0.103 0.000 2.472 100 G HA2 0.271 4.230 3.960 -0.001 0.000 0.205 100 G HA3 0.271 4.230 3.960 -0.001 0.000 0.205 100 G C 0.308 175.329 174.900 0.202 0.000 1.270 100 G CA 0.530 45.650 45.100 0.033 0.000 0.974 100 G HN 1.923 nan 8.290 nan 0.000 0.542 101 Y N -1.437 118.937 120.300 0.124 0.000 3.929 101 Y HA -0.145 4.405 4.550 -0.001 0.000 0.225 101 Y C 0.795 176.669 175.900 -0.042 0.000 1.200 101 Y CA 1.019 59.087 58.100 -0.054 0.000 1.791 101 Y CB -1.703 36.763 38.460 0.009 0.000 1.561 101 Y HN 0.755 nan 8.280 nan 0.000 0.657 102 D N 1.660 122.038 120.400 -0.036 0.000 2.558 102 D HA 0.508 5.147 4.640 -0.001 0.000 0.221 102 D C -0.149 175.901 176.300 -0.416 0.000 1.143 102 D CA 0.268 54.072 54.000 -0.327 0.000 1.010 102 D CB -0.255 40.476 40.800 -0.114 0.000 1.068 102 D HN 0.458 nan 8.370 nan 0.000 0.511 103 I N 0.829 121.120 120.570 -0.464 0.000 2.787 103 I HA 0.647 4.816 4.170 -0.001 0.000 0.294 103 I C -1.931 174.057 176.117 -0.215 0.000 1.365 103 I CA -0.559 60.521 61.300 -0.367 0.000 1.029 103 I CB 1.734 39.422 38.000 -0.519 0.000 1.313 103 I HN 0.236 nan 8.210 nan 0.000 0.431 104 A N 7.161 129.959 122.820 -0.036 0.000 2.572 104 A HA 0.817 5.136 4.320 -0.001 0.000 0.295 104 A C -2.121 175.592 177.584 0.215 0.000 1.072 104 A CA -0.540 51.579 52.037 0.137 0.000 0.691 104 A CB 1.784 20.788 19.000 0.006 0.000 1.291 104 A HN 0.604 nan 8.150 nan 0.000 0.404 105 L N 1.646 123.040 121.223 0.285 0.000 2.341 105 L HA 0.565 4.904 4.340 -0.001 0.000 0.278 105 L C -1.023 176.063 176.870 0.360 0.000 1.005 105 L CA -0.515 54.493 54.840 0.280 0.000 0.818 105 L CB 1.683 43.812 42.059 0.117 0.000 1.259 105 L HN 0.598 nan 8.230 nan 0.000 0.418 106 L N 3.656 125.075 121.223 0.327 0.000 2.298 106 L HA 0.535 4.875 4.340 -0.001 0.000 0.284 106 L C -0.024 176.828 176.870 -0.029 0.000 1.013 106 L CA -0.494 54.436 54.840 0.151 0.000 0.824 106 L CB 1.612 43.715 42.059 0.073 0.000 1.221 106 L HN 0.574 nan 8.230 nan 0.000 0.418 107 R N 3.714 123.965 120.500 -0.416 0.000 2.265 107 R HA 0.499 4.838 4.340 -0.001 0.000 0.314 107 R C -0.697 175.322 176.300 -0.467 0.000 1.053 107 R CA -0.496 55.012 56.100 -0.987 0.000 0.931 107 R CB 0.668 30.227 30.300 -1.234 0.000 1.024 107 R HN 0.591 nan 8.270 nan 0.000 0.457 108 L N 3.927 124.906 121.223 -0.407 0.000 2.395 108 L HA 0.234 4.574 4.340 -0.001 0.000 0.269 108 L C 1.477 178.230 176.870 -0.196 0.000 1.133 108 L CA -0.307 54.401 54.840 -0.220 0.000 0.812 108 L CB 1.278 43.245 42.059 -0.152 0.000 1.125 108 L HN 0.839 nan 8.230 nan 0.000 0.452 109 A N 2.174 124.920 122.820 -0.124 0.000 2.015 109 A HA -0.058 4.261 4.320 -0.001 0.000 0.219 109 A C 0.717 178.251 177.584 -0.084 0.000 1.163 109 A CA 1.187 53.168 52.037 -0.094 0.000 0.646 109 A CB -0.099 18.867 19.000 -0.056 0.000 0.806 109 A HN 0.786 nan 8.150 nan 0.000 0.448 110 Q N -1.277 118.476 119.800 -0.078 0.000 2.421 110 Q HA 0.542 4.881 4.340 -0.001 0.000 0.280 110 Q C -0.886 175.076 176.000 -0.063 0.000 1.085 110 Q CA -0.305 55.462 55.803 -0.060 0.000 0.807 110 Q CB 2.062 30.778 28.738 -0.038 0.000 1.405 110 Q HN 0.149 nan 8.270 nan 0.000 0.419 111 S N 0.782 116.453 115.700 -0.048 0.000 2.528 111 S HA 0.373 4.843 4.470 -0.001 0.000 0.277 111 S C 0.002 174.591 174.600 -0.018 0.000 1.297 111 S CA -0.723 57.457 58.200 -0.033 0.000 1.052 111 S CB 0.263 63.453 63.200 -0.017 0.000 0.917 111 S HN 0.449 nan 8.310 nan 0.000 0.492 112 V N 2.325 122.232 119.914 -0.011 0.000 2.953 112 V HA 0.516 4.635 4.120 -0.001 0.000 0.304 112 V C 0.368 176.467 176.094 0.008 0.000 1.073 112 V CA -0.610 61.687 62.300 -0.005 0.000 1.064 112 V CB 0.743 32.564 31.823 -0.004 0.000 1.047 112 V HN 0.681 nan 8.190 nan 0.000 0.478 113 T N 5.319 119.879 114.554 0.010 0.000 2.780 113 T HA 0.506 4.855 4.350 -0.001 0.000 0.294 113 T C -0.005 174.711 174.700 0.026 0.000 0.949 113 T CA -0.194 61.916 62.100 0.017 0.000 1.074 113 T CB 0.419 69.296 68.868 0.017 0.000 0.910 113 T HN 0.579 nan 8.240 nan 0.000 0.501 114 L N 4.766 126.004 121.223 0.025 0.000 2.371 114 L HA 0.491 4.830 4.340 -0.001 0.000 0.272 114 L C 0.558 177.441 176.870 0.023 0.000 1.124 114 L CA -0.531 54.325 54.840 0.028 0.000 0.816 114 L CB 0.411 42.484 42.059 0.023 0.000 1.129 114 L HN 0.809 nan 8.230 nan 0.000 0.448 115 N N -1.029 117.684 118.700 0.021 0.000 3.517 115 N HA 0.084 4.824 4.740 -0.001 0.000 0.329 115 N C 0.169 175.636 175.510 -0.072 0.000 1.569 115 N CA -0.184 52.865 53.050 -0.002 0.000 0.852 115 N CB 0.378 38.895 38.487 0.049 0.000 1.955 115 N HN 0.301 nan 8.380 nan 0.000 0.555 116 S N -2.059 113.516 115.700 -0.208 0.000 2.515 116 S HA -0.022 4.448 4.470 -0.001 0.000 0.231 116 S C 0.413 174.717 174.600 -0.493 0.000 0.987 116 S CA 0.571 58.539 58.200 -0.387 0.000 0.936 116 S CB -0.755 62.131 63.200 -0.523 0.000 0.766 116 S HN 0.536 nan 8.310 nan 0.000 0.528 117 Y N 0.743 121.036 120.300 -0.012 0.000 2.458 117 Y HA 0.503 5.052 4.550 -0.001 0.000 0.254 117 Y C 0.280 176.195 175.900 0.025 0.000 1.120 117 Y CA -0.533 57.568 58.100 0.003 0.000 1.282 117 Y CB 0.635 39.098 38.460 0.004 0.000 1.109 117 Y HN 0.117 nan 8.280 nan 0.000 0.526 118 V N 1.961 121.946 119.914 0.119 0.000 2.462 118 V HA 0.407 4.527 4.120 -0.001 0.000 0.288 118 V C -0.696 175.434 176.094 0.060 0.000 1.020 118 V CA -0.753 61.605 62.300 0.096 0.000 0.857 118 V CB 1.277 33.151 31.823 0.085 0.000 1.013 118 V HN -0.010 nan 8.190 nan 0.000 0.431 119 Q N 3.085 122.925 119.800 0.067 0.000 2.495 119 Q HA 0.631 4.970 4.340 -0.001 0.000 0.287 119 Q C -0.958 175.089 176.000 0.078 0.000 1.078 119 Q CA -0.798 55.039 55.803 0.056 0.000 0.793 119 Q CB 3.324 32.086 28.738 0.039 0.000 1.459 119 Q HN 0.582 nan 8.270 nan 0.000 0.422 120 L N 0.670 121.936 121.223 0.072 0.000 2.397 120 L HA 0.431 4.770 4.340 -0.001 0.000 0.271 120 L C 1.000 177.929 176.870 0.099 0.000 1.148 120 L CA -0.489 54.401 54.840 0.083 0.000 0.825 120 L CB 0.438 42.538 42.059 0.069 0.000 1.117 120 L HN 0.646 nan 8.230 nan 0.000 0.456 121 G N 1.561 110.428 108.800 0.112 0.000 2.432 121 G HA2 0.365 4.324 3.960 -0.001 0.000 0.257 121 G HA3 0.365 4.324 3.960 -0.001 0.000 0.257 121 G C -0.358 174.605 174.900 0.106 0.000 1.238 121 G CA -0.353 44.827 45.100 0.133 0.000 0.838 121 G HN 0.494 nan 8.290 nan 0.000 0.547 122 V N 3.312 123.301 119.914 0.125 0.000 2.465 122 V HA 0.660 4.779 4.120 -0.001 0.000 0.279 122 V C -0.502 175.635 176.094 0.071 0.000 1.045 122 V CA -0.921 61.433 62.300 0.091 0.000 0.938 122 V CB 1.018 32.897 31.823 0.093 0.000 0.986 122 V HN 0.424 nan 8.190 nan 0.000 0.467 123 L N 8.182 129.422 121.223 0.028 0.000 2.344 123 L HA 0.720 5.059 4.340 -0.001 0.000 0.272 123 L C -1.872 174.959 176.870 -0.065 0.000 1.035 123 L CA -1.889 52.938 54.840 -0.022 0.000 0.807 123 L CB 1.131 43.181 42.059 -0.014 0.000 1.237 123 L HN 0.621 nan 8.230 nan 0.000 0.442 124 P HA 0.243 nan 4.420 nan 0.000 0.274 124 P C -0.778 176.461 177.300 -0.102 0.000 1.246 124 P CA -0.596 62.381 63.100 -0.205 0.000 0.795 124 P CB 0.495 31.878 31.700 -0.529 0.000 1.006 125 R N 0.274 120.740 120.500 -0.057 0.000 2.594 125 R HA 0.431 4.770 4.340 -0.001 0.000 0.272 125 R C 0.428 176.706 176.300 -0.036 0.000 1.074 125 R CA -0.507 55.575 56.100 -0.031 0.000 1.105 125 R CB 0.053 30.346 30.300 -0.012 0.000 1.008 125 R HN 0.540 nan 8.270 nan 0.000 0.472 126 A N 1.416 124.221 122.820 -0.024 0.000 2.565 126 A HA 0.311 4.631 4.320 -0.001 0.000 0.237 126 A C 1.407 178.976 177.584 -0.025 0.000 1.053 126 A CA 0.837 52.861 52.037 -0.023 0.000 0.755 126 A CB -0.512 18.479 19.000 -0.016 0.000 0.980 126 A HN 0.961 nan 8.150 nan 0.000 0.506 127 G N 1.924 110.705 108.800 -0.032 0.000 2.199 127 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.254 127 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.254 127 G C 0.491 175.381 174.900 -0.015 0.000 0.982 127 G CA 0.520 45.601 45.100 -0.031 0.000 0.632 127 G HN 1.303 nan 8.290 nan 0.000 0.529 128 T N 2.541 117.092 114.554 -0.005 0.000 2.867 128 T HA 0.469 4.819 4.350 -0.001 0.000 0.297 128 T C 0.433 175.167 174.700 0.055 0.000 0.989 128 T CA 0.403 62.521 62.100 0.030 0.000 1.159 128 T CB 1.078 69.979 68.868 0.054 0.000 0.928 128 T HN 0.263 nan 8.240 nan 0.000 0.538 129 I N 3.931 124.531 120.570 0.050 0.000 2.433 129 I HA 0.369 4.539 4.170 -0.001 0.000 0.292 129 I C 0.175 176.317 176.117 0.041 0.000 1.001 129 I CA -0.944 60.383 61.300 0.045 0.000 1.119 129 I CB 1.520 39.528 38.000 0.013 0.000 1.289 129 I HN 0.500 nan 8.210 nan 0.000 0.438 130 L N 4.384 125.623 121.223 0.026 0.000 2.371 130 L HA 0.510 4.849 4.340 -0.001 0.000 0.272 130 L C 0.923 177.779 176.870 -0.024 0.000 1.124 130 L CA -0.451 54.371 54.840 -0.029 0.000 0.816 130 L CB 1.032 43.030 42.059 -0.101 0.000 1.129 130 L HN 0.716 nan 8.230 nan 0.000 0.448 131 A N 2.464 125.266 122.820 -0.029 0.000 2.425 131 A HA 0.086 4.405 4.320 -0.001 0.000 0.242 131 A C 0.168 177.734 177.584 -0.031 0.000 1.077 131 A CA -0.303 51.721 52.037 -0.022 0.000 0.781 131 A CB -0.040 18.948 19.000 -0.020 0.000 1.020 131 A HN 0.800 nan 8.150 nan 0.000 0.494 132 N N 0.611 119.296 118.700 -0.024 0.000 2.353 132 N HA -0.067 4.672 4.740 -0.001 0.000 0.248 132 N C 0.536 176.025 175.510 -0.036 0.000 1.240 132 N CA 1.537 54.568 53.050 -0.033 0.000 0.862 132 N CB -0.066 38.403 38.487 -0.030 0.000 1.086 132 N HN 0.772 nan 8.380 nan 0.000 0.453 133 N N 0.247 118.919 118.700 -0.047 0.000 2.747 133 N HA -0.214 4.525 4.740 -0.001 0.000 0.249 133 N C -1.363 174.115 175.510 -0.053 0.000 1.107 133 N CA 0.935 53.956 53.050 -0.047 0.000 0.707 133 N CB -1.294 37.182 38.487 -0.018 0.000 1.054 133 N HN 0.438 nan 8.380 nan 0.000 0.555 134 S N 1.008 116.661 115.700 -0.078 0.000 2.565 134 S HA 0.317 4.787 4.470 -0.001 0.000 0.276 134 S C -2.253 172.284 174.600 -0.104 0.000 1.326 134 S CA -0.697 57.454 58.200 -0.081 0.000 1.045 134 S CB 1.061 64.193 63.200 -0.114 0.000 0.918 134 S HN 0.194 nan 8.310 nan 0.000 0.505 135 P HA 0.280 nan 4.420 nan 0.000 0.276 135 P C -0.972 176.334 177.300 0.010 0.000 1.264 135 P CA -0.132 62.994 63.100 0.042 0.000 0.769 135 P CB -0.163 31.670 31.700 0.221 0.000 0.840 136 c N 3.946 122.446 118.600 -0.166 0.000 3.171 136 c HA 0.577 5.146 4.570 -0.001 0.000 0.308 136 c C -0.837 173.144 174.090 -0.182 0.000 1.334 136 c CA -0.465 55.827 56.329 -0.062 0.000 1.473 136 c CB 1.509 43.899 42.510 -0.200 0.000 1.866 136 c HN 0.490 nan 8.230 nan 0.000 0.465 137 Y N 0.794 121.112 120.300 0.029 0.000 2.425 137 Y HA 0.652 5.202 4.550 -0.001 0.000 0.344 137 Y C 0.046 175.854 175.900 -0.153 0.000 0.969 137 Y CA -0.523 57.553 58.100 -0.039 0.000 1.052 137 Y CB 1.331 39.739 38.460 -0.086 0.000 1.215 137 Y HN 0.637 nan 8.280 nan 0.000 0.451 138 I N 3.522 124.101 120.570 0.016 0.000 2.428 138 I HA 0.539 4.708 4.170 -0.001 0.000 0.296 138 I C -0.458 175.601 176.117 -0.097 0.000 0.985 138 I CA -0.153 61.137 61.300 -0.016 0.000 1.260 138 I CB 1.007 39.070 38.000 0.105 0.000 1.389 138 I HN 0.794 nan 8.210 nan 0.000 0.484 139 T N 2.685 117.139 114.554 -0.168 0.000 2.906 139 T HA 0.929 5.279 4.350 -0.001 0.000 0.295 139 T C -0.394 174.194 174.700 -0.187 0.000 1.061 139 T CA -0.545 61.397 62.100 -0.263 0.000 1.000 139 T CB 1.889 70.474 68.868 -0.471 0.000 1.103 139 T HN 1.072 nan 8.240 nan 0.000 0.486 140 G N -0.022 108.607 108.800 -0.286 0.000 2.321 140 G HA2 0.344 4.304 3.960 -0.001 0.000 0.298 140 G HA3 0.344 4.304 3.960 -0.001 0.000 0.298 140 G C -1.112 173.599 174.900 -0.314 0.000 1.385 140 G CA -0.871 44.085 45.100 -0.239 0.000 0.856 140 G HN 0.682 nan 8.290 nan 0.000 0.584 141 W N 1.140 122.396 121.300 -0.073 0.000 3.223 141 W HA 0.377 5.037 4.660 -0.001 0.000 0.389 141 W C 1.188 177.631 176.519 -0.126 0.000 1.118 141 W CA -0.125 57.101 57.345 -0.199 0.000 1.902 141 W CB 0.749 29.907 29.460 -0.504 0.000 1.094 141 W HN 0.833 nan 8.180 nan 0.000 0.666 142 G N 1.053 109.955 108.800 0.170 0.000 2.683 142 G HA2 0.258 4.217 3.960 -0.001 0.000 0.260 142 G HA3 0.258 4.217 3.960 -0.001 0.000 0.260 142 G C 0.170 175.139 174.900 0.113 0.000 1.238 142 G CA -0.666 44.537 45.100 0.171 0.000 0.934 142 G HN -0.037 nan 8.290 nan 0.000 0.534 143 L N -0.203 121.086 121.223 0.110 0.000 2.543 143 L HA 0.020 4.359 4.340 -0.001 0.000 0.285 143 L C 2.002 178.911 176.870 0.065 0.000 1.236 143 L CA 0.535 55.426 54.840 0.084 0.000 0.871 143 L CB 0.387 42.494 42.059 0.079 0.000 1.121 143 L HN 0.786 nan 8.230 nan 0.000 0.501 144 T N -0.735 113.852 114.554 0.055 0.000 3.107 144 T HA 0.216 4.565 4.350 -0.001 0.000 0.249 144 T C 0.785 175.510 174.700 0.042 0.000 1.096 144 T CA -0.013 62.114 62.100 0.045 0.000 1.012 144 T CB 0.299 69.191 68.868 0.040 0.000 0.977 144 T HN 0.612 nan 8.240 nan 0.000 0.527 148 N N 0.420 119.144 118.700 0.041 0.000 2.741 148 N HA -0.151 4.588 4.740 -0.001 0.000 0.250 148 N C 0.549 176.083 175.510 0.040 0.000 1.115 148 N CA 1.506 54.579 53.050 0.039 0.000 0.724 148 N CB -0.949 37.557 38.487 0.031 0.000 1.090 148 N HN 0.922 nan 8.380 nan 0.000 0.558 149 G N -0.275 108.551 108.800 0.045 0.000 2.773 149 G HA2 0.541 4.500 3.960 -0.001 0.000 0.186 149 G HA3 0.541 4.500 3.960 -0.001 0.000 0.186 149 G C 0.009 174.940 174.900 0.052 0.000 1.411 149 G CA 0.057 45.184 45.100 0.045 0.000 1.054 149 G HN 0.338 nan 8.290 nan 0.000 0.579 150 Q N -1.146 118.685 119.800 0.053 0.000 2.451 150 Q HA 0.620 4.960 4.340 -0.001 0.000 0.281 150 Q C -0.815 175.225 176.000 0.067 0.000 1.099 150 Q CA -0.904 54.935 55.803 0.059 0.000 0.806 150 Q CB 1.819 30.586 28.738 0.049 0.000 1.419 150 Q HN 0.365 nan 8.270 nan 0.000 0.427 151 L N 1.309 122.578 121.223 0.077 0.000 2.492 151 L HA 0.280 4.619 4.340 -0.001 0.000 0.280 151 L C 0.433 177.345 176.870 0.069 0.000 1.240 151 L CA -0.109 54.780 54.840 0.082 0.000 0.831 151 L CB 0.215 42.320 42.059 0.076 0.000 1.100 151 L HN 0.859 nan 8.230 nan 0.000 0.505 152 A N 1.909 124.781 122.820 0.085 0.000 2.351 152 A HA 0.221 4.540 4.320 -0.001 0.000 0.257 152 A C 0.719 178.378 177.584 0.125 0.000 1.087 152 A CA -0.293 51.797 52.037 0.089 0.000 0.798 152 A CB 0.732 19.774 19.000 0.069 0.000 1.033 152 A HN 0.896 nan 8.150 nan 0.000 0.488 153 Q N -0.028 119.829 119.800 0.094 0.000 2.089 153 Q HA -0.007 4.332 4.340 -0.001 0.000 0.195 153 Q C 0.624 176.714 176.000 0.151 0.000 0.963 153 Q CA 1.503 57.358 55.803 0.086 0.000 0.834 153 Q CB -0.165 28.602 28.738 0.048 0.000 0.906 153 Q HN 0.930 nan 8.270 nan 0.000 0.452 154 T N -1.062 113.537 114.554 0.075 0.000 2.902 154 T HA 0.431 4.781 4.350 -0.001 0.000 0.283 154 T C -0.143 174.417 174.700 -0.234 0.000 1.009 154 T CA -0.917 61.127 62.100 -0.093 0.000 1.051 154 T CB 1.431 70.213 68.868 -0.143 0.000 0.999 154 T HN 0.010 nan 8.240 nan 0.000 0.474 155 L N 2.724 123.614 121.223 -0.556 0.000 2.540 155 L HA 0.193 4.532 4.340 -0.001 0.000 0.276 155 L C 0.070 176.698 176.870 -0.403 0.000 1.212 155 L CA 0.815 55.128 54.840 -0.880 0.000 0.893 155 L CB -0.059 41.544 42.059 -0.760 0.000 1.138 155 L HN 0.646 nan 8.230 nan 0.000 0.491 156 Q N 4.703 124.286 119.800 -0.363 0.000 2.301 156 Q HA 0.446 4.785 4.340 -0.001 0.000 0.267 156 Q C -1.049 174.880 176.000 -0.118 0.000 1.035 156 Q CA -0.566 55.147 55.803 -0.150 0.000 0.856 156 Q CB 2.037 30.719 28.738 -0.094 0.000 1.337 156 Q HN 0.760 nan 8.270 nan 0.000 0.450 157 Q N -0.707 119.091 119.800 -0.002 0.000 2.397 157 Q HA 0.885 5.225 4.340 -0.001 0.000 0.275 157 Q C -1.717 174.379 176.000 0.160 0.000 1.090 157 Q CA -1.130 54.701 55.803 0.046 0.000 0.809 157 Q CB 2.323 31.137 28.738 0.126 0.000 1.362 157 Q HN 0.540 nan 8.270 nan 0.000 0.431 158 A N 1.728 124.677 122.820 0.214 0.000 2.488 158 A HA 0.454 4.774 4.320 -0.001 0.000 0.298 158 A C -2.108 175.562 177.584 0.143 0.000 1.044 158 A CA -0.643 51.514 52.037 0.201 0.000 0.693 158 A CB 1.262 20.324 19.000 0.104 0.000 1.272 158 A HN 0.711 nan 8.150 nan 0.000 0.402 159 Y N 2.836 123.059 120.300 -0.129 0.000 2.496 159 Y HA 0.536 5.086 4.550 -0.001 0.000 0.334 159 Y C -0.666 175.093 175.900 -0.235 0.000 1.080 159 Y CA -0.176 57.621 58.100 -0.504 0.000 1.355 159 Y CB 0.321 38.526 38.460 -0.425 0.000 1.193 159 Y HN 0.487 nan 8.280 nan 0.000 0.523 160 L N 10.014 130.865 121.223 -0.619 0.000 2.442 160 L HA 0.376 4.716 4.340 -0.001 0.000 0.261 160 L C -2.551 173.996 176.870 -0.539 0.000 1.000 160 L CA -2.118 52.467 54.840 -0.424 0.000 0.882 160 L CB 1.559 43.522 42.059 -0.161 0.000 1.207 160 L HN 0.524 nan 8.230 nan 0.000 0.443 161 P HA 0.085 nan 4.420 nan 0.000 0.271 161 P C 0.122 177.292 177.300 -0.217 0.000 1.218 161 P CA -0.143 62.706 63.100 -0.420 0.000 0.780 161 P CB 0.607 32.128 31.700 -0.298 0.000 0.901 162 T N -0.858 113.593 114.554 -0.171 0.000 2.856 162 T HA 0.287 4.636 4.350 -0.001 0.000 0.306 162 T C -0.035 174.627 174.700 -0.064 0.000 1.062 162 T CA -0.444 61.591 62.100 -0.107 0.000 1.083 162 T CB 0.080 68.885 68.868 -0.106 0.000 0.984 162 T HN 0.090 nan 8.240 nan 0.000 0.542 163 V N 3.739 123.632 119.914 -0.034 0.000 2.376 163 V HA 0.302 4.422 4.120 -0.001 0.000 0.287 163 V C 0.077 176.144 176.094 -0.046 0.000 1.015 163 V CA -1.129 61.142 62.300 -0.048 0.000 0.834 163 V CB 0.818 32.624 31.823 -0.029 0.000 1.001 163 V HN 1.148 nan 8.190 nan 0.000 0.428 164 D N 2.823 123.192 120.400 -0.051 0.000 2.354 164 D HA -0.094 4.545 4.640 -0.001 0.000 0.238 164 D C 1.109 177.411 176.300 0.004 0.000 1.250 164 D CA -0.088 53.908 54.000 -0.006 0.000 0.911 164 D CB 0.682 41.483 40.800 0.002 0.000 1.163 164 D HN 0.444 nan 8.370 nan 0.000 0.456 165 Y N 0.999 121.274 120.300 -0.041 0.000 2.114 165 Y HA -0.242 4.308 4.550 -0.001 0.000 0.282 165 Y C 2.496 178.375 175.900 -0.036 0.000 1.165 165 Y CA 2.850 60.933 58.100 -0.028 0.000 1.148 165 Y CB -0.765 37.684 38.460 -0.017 0.000 0.972 165 Y HN 0.494 nan 8.280 nan 0.000 0.504 166 A N 0.324 123.097 122.820 -0.078 0.000 1.908 166 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 166 A C 2.317 179.759 177.584 -0.236 0.000 1.181 166 A CA 2.261 54.201 52.037 -0.162 0.000 0.627 166 A CB -1.165 17.818 19.000 -0.028 0.000 0.818 166 A HN 0.604 nan 8.150 nan 0.000 0.445 167 I N -1.470 118.956 120.570 -0.241 0.000 2.233 167 I HA -0.224 3.945 4.170 -0.001 0.000 0.243 167 I C 2.620 178.426 176.117 -0.518 0.000 1.093 167 I CA 0.992 62.062 61.300 -0.383 0.000 1.380 167 I CB -0.445 37.301 38.000 -0.424 0.000 1.067 167 I HN 0.495 nan 8.210 nan 0.000 0.413 168 c N 1.014 119.394 118.600 -0.366 0.000 2.422 168 c HA -0.067 4.502 4.570 -0.001 0.000 0.279 168 c C 2.291 176.360 174.090 -0.035 0.000 1.305 168 c CA 1.136 57.364 56.329 -0.168 0.000 1.757 168 c CB -1.084 41.415 42.510 -0.020 0.000 1.962 168 c HN 0.564 nan 8.230 nan 0.000 0.499 169 S N 0.539 116.090 115.700 -0.248 0.000 3.965 169 S HA 0.239 4.709 4.470 -0.001 0.000 0.195 169 S C 1.040 175.574 174.600 -0.110 0.000 1.449 169 S CA 0.680 58.755 58.200 -0.209 0.000 0.965 169 S CB -0.158 62.692 63.200 -0.583 0.000 1.459 169 S HN 0.998 nan 8.310 nan 0.000 0.476 170 S N 0.461 116.200 115.700 0.065 0.000 2.569 170 S HA -0.361 4.109 4.470 -0.001 0.000 0.331 170 S C 0.701 175.222 174.600 -0.132 0.000 1.248 170 S CA 1.821 60.002 58.200 -0.032 0.000 1.168 170 S CB -1.434 61.733 63.200 -0.054 0.000 0.595 170 S HN 0.788 nan 8.310 nan 0.000 0.517 171 Y N -1.032 119.218 120.300 -0.084 0.000 2.984 171 Y HA 0.470 5.019 4.550 -0.001 0.000 0.193 171 Y C 1.941 177.740 175.900 -0.168 0.000 0.897 171 Y CA 0.166 58.190 58.100 -0.126 0.000 1.183 171 Y CB -0.663 37.788 38.460 -0.015 0.000 1.064 171 Y HN 0.213 nan 8.280 nan 0.000 0.462 172 W N 0.299 121.714 121.300 0.193 0.000 3.211 172 W HA 0.344 5.003 4.660 -0.001 0.000 0.292 172 W C 1.211 177.779 176.519 0.081 0.000 1.268 172 W CA 0.717 58.137 57.345 0.125 0.000 1.702 172 W CB -0.017 29.531 29.460 0.146 0.000 1.092 172 W HN 0.644 nan 8.180 nan 0.000 0.643 173 G N 1.310 110.257 108.800 0.245 0.000 2.582 173 G HA2 -0.468 3.491 3.960 -0.001 0.000 0.288 173 G HA3 -0.468 3.491 3.960 -0.001 0.000 0.288 173 G C 1.149 176.130 174.900 0.135 0.000 1.247 173 G CA 1.122 46.307 45.100 0.142 0.000 0.972 173 G HN 0.437 nan 8.290 nan 0.000 0.557 174 S N -1.264 114.503 115.700 0.111 0.000 2.507 174 S HA 0.016 4.485 4.470 -0.001 0.000 0.235 174 S C 2.086 176.758 174.600 0.121 0.000 0.988 174 S CA 2.171 60.431 58.200 0.101 0.000 0.944 174 S CB -0.327 62.917 63.200 0.074 0.000 0.762 174 S HN 0.967 nan 8.310 nan 0.000 0.526 175 T N 1.744 116.399 114.554 0.168 0.000 2.867 175 T HA 0.094 4.444 4.350 -0.001 0.000 0.268 175 T C 0.651 175.438 174.700 0.145 0.000 1.057 175 T CA 0.767 62.959 62.100 0.153 0.000 1.136 175 T CB -0.213 68.814 68.868 0.266 0.000 0.874 175 T HN 0.269 nan 8.240 nan 0.000 0.466 176 V N 2.798 122.814 119.914 0.170 0.000 2.546 176 V HA 0.296 4.416 4.120 -0.001 0.000 0.284 176 V C 0.072 176.286 176.094 0.199 0.000 1.050 176 V CA -0.485 61.891 62.300 0.127 0.000 0.981 176 V CB 1.363 33.235 31.823 0.080 0.000 0.990 176 V HN 0.167 nan 8.190 nan 0.000 0.474 177 K N 3.069 123.584 120.400 0.190 0.000 2.238 177 K HA 0.366 4.685 4.320 -0.001 0.000 0.239 177 K C 0.596 177.286 176.600 0.150 0.000 0.987 177 K CA -0.932 55.470 56.287 0.191 0.000 0.857 177 K CB 0.889 33.417 32.500 0.048 0.000 1.154 177 K HN 0.441 nan 8.250 nan 0.000 0.439 178 N N 0.329 118.957 118.700 -0.120 0.000 2.550 178 N HA -0.118 4.621 4.740 -0.001 0.000 0.186 178 N C 0.728 176.148 175.510 -0.150 0.000 1.110 178 N CA 0.792 53.640 53.050 -0.336 0.000 0.912 178 N CB 0.138 38.255 38.487 -0.617 0.000 0.968 178 N HN 0.520 nan 8.380 nan 0.000 0.448 179 S N -1.290 114.349 115.700 -0.101 0.000 2.650 179 S HA 0.208 4.677 4.470 -0.001 0.000 0.219 179 S C 0.444 175.058 174.600 0.024 0.000 0.960 179 S CA -0.195 57.961 58.200 -0.074 0.000 0.925 179 S CB -0.211 62.902 63.200 -0.144 0.000 0.775 179 S HN 0.144 nan 8.310 nan 0.000 0.525 180 M N 0.919 120.538 119.600 0.032 0.000 2.644 180 M HA 0.554 5.033 4.480 -0.001 0.000 0.304 180 M C -1.364 174.976 176.300 0.067 0.000 1.215 180 M CA -0.793 54.537 55.300 0.050 0.000 0.871 180 M CB 2.560 35.167 32.600 0.013 0.000 1.740 180 M HN -0.144 nan 8.290 nan 0.000 0.464 181 V N 0.743 120.709 119.914 0.088 0.000 2.513 181 V HA 0.444 4.564 4.120 -0.001 0.000 0.299 181 V C -0.799 175.384 176.094 0.148 0.000 1.035 181 V CA -0.759 61.596 62.300 0.093 0.000 0.889 181 V CB 1.706 33.554 31.823 0.043 0.000 0.988 181 V HN 0.953 nan 8.190 nan 0.000 0.440 182 c N 3.772 122.434 118.600 0.103 0.000 2.376 182 c HA 0.960 5.529 4.570 -0.001 0.000 0.335 182 c C 0.471 174.642 174.090 0.135 0.000 1.229 182 c CA -0.470 55.938 56.329 0.133 0.000 1.867 182 c CB 0.632 43.206 42.510 0.107 0.000 2.319 182 c HN 1.060 nan 8.230 nan 0.000 0.515 183 A N 2.218 125.172 122.820 0.223 0.000 2.547 183 A HA 0.892 5.212 4.320 -0.001 0.000 0.297 183 A C 0.001 177.660 177.584 0.125 0.000 1.056 183 A CA 0.497 52.600 52.037 0.110 0.000 0.688 183 A CB 0.862 19.852 19.000 -0.016 0.000 1.282 183 A HN 2.440 nan 8.150 nan 0.000 0.400 184 G N 0.915 109.733 108.800 0.031 0.000 2.503 184 G HA2 0.457 4.416 3.960 -0.001 0.000 0.235 184 G HA3 0.457 4.416 3.960 -0.001 0.000 0.235 184 G C 1.351 176.299 174.900 0.080 0.000 1.179 184 G CA 1.379 46.500 45.100 0.034 0.000 0.944 184 G HN 2.895 nan 8.290 nan 0.000 0.580 185 G N -0.549 108.302 108.800 0.084 0.000 2.131 185 G HA2 0.026 3.986 3.960 -0.001 0.000 0.223 185 G HA3 0.026 3.986 3.960 -0.001 0.000 0.223 185 G C 0.740 175.658 174.900 0.030 0.000 0.990 185 G CA 1.379 46.525 45.100 0.076 0.000 0.671 185 G HN 2.205 nan 8.290 nan 0.000 0.521 186 D N -0.036 120.380 120.400 0.027 0.000 2.355 186 D HA 0.345 4.984 4.640 -0.001 0.000 0.218 186 D C 1.768 178.069 176.300 0.002 0.000 1.004 186 D CA 0.726 54.736 54.000 0.016 0.000 0.880 186 D CB -0.558 40.258 40.800 0.026 0.000 0.911 186 D HN 1.631 nan 8.370 nan 0.000 0.528 187 G N 0.894 109.692 108.800 -0.003 0.000 2.132 187 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.228 187 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.228 187 G C 0.091 174.994 174.900 0.006 0.000 1.000 187 G CA -0.154 44.940 45.100 -0.009 0.000 0.693 187 G HN 0.443 nan 8.290 nan 0.000 0.515 188 R N 0.194 120.717 120.500 0.038 0.000 2.442 188 R HA 0.192 4.532 4.340 -0.001 0.000 0.274 188 R C 0.873 177.201 176.300 0.046 0.000 0.944 188 R CA 1.759 57.886 56.100 0.045 0.000 1.097 188 R CB 0.018 30.348 30.300 0.050 0.000 0.847 188 R HN 1.315 nan 8.270 nan 0.000 0.430 189 S N -0.029 115.702 115.700 0.052 0.000 2.627 189 S HA 0.453 4.923 4.470 -0.001 0.000 0.268 189 S C -0.274 174.359 174.600 0.056 0.000 1.130 189 S CA -0.759 57.475 58.200 0.057 0.000 0.819 189 S CB 1.056 64.287 63.200 0.052 0.000 1.100 189 S HN 0.728 nan 8.310 nan 0.000 0.465 190 G N -0.676 108.152 108.800 0.046 0.000 2.616 190 G HA2 0.589 4.548 3.960 -0.001 0.000 0.268 190 G HA3 0.589 4.548 3.960 -0.001 0.000 0.268 190 G C -0.242 174.679 174.900 0.035 0.000 1.213 190 G CA -0.155 44.964 45.100 0.031 0.000 0.926 190 G HN 1.250 nan 8.290 nan 0.000 0.523 191 c N -1.619 117.011 118.600 0.051 0.000 3.332 191 c HA 0.533 5.102 4.570 -0.001 0.000 0.329 191 c C -0.658 173.487 174.090 0.091 0.000 1.434 191 c CA -0.723 55.646 56.329 0.067 0.000 1.314 191 c CB 1.121 43.670 42.510 0.066 0.000 1.664 191 c HN 0.810 nan 8.230 nan 0.000 0.457 192 Q N 0.803 120.662 119.800 0.098 0.000 2.283 192 Q HA 0.413 4.753 4.340 -0.001 0.000 0.301 192 Q C 1.034 177.133 176.000 0.165 0.000 1.063 192 Q CA 2.154 58.031 55.803 0.124 0.000 0.952 192 Q CB 0.232 29.036 28.738 0.110 0.000 1.166 192 Q HN 1.509 nan 8.270 nan 0.000 0.381 193 G N 2.443 111.364 108.800 0.202 0.000 2.213 193 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.236 193 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.236 193 G C 0.490 175.592 174.900 0.336 0.000 0.991 193 G CA 0.175 45.451 45.100 0.293 0.000 0.629 193 G HN 0.638 nan 8.290 nan 0.000 0.517 194 D N 0.856 121.387 120.400 0.218 0.000 2.305 194 D HA 0.177 4.817 4.640 -0.001 0.000 0.206 194 D C 1.462 177.844 176.300 0.137 0.000 0.974 194 D CA 0.729 54.836 54.000 0.178 0.000 0.871 194 D CB 0.067 40.930 40.800 0.105 0.000 0.947 194 D HN 0.365 nan 8.370 nan 0.000 0.516 195 S N -0.565 115.216 115.700 0.135 0.000 2.561 195 S HA 0.270 4.739 4.470 -0.001 0.000 0.294 195 S C 1.578 176.185 174.600 0.012 0.000 1.294 195 S CA 0.892 59.154 58.200 0.103 0.000 1.055 195 S CB 0.936 64.294 63.200 0.262 0.000 0.819 195 S HN 0.481 nan 8.310 nan 0.000 0.503 196 G N 1.879 110.649 108.800 -0.051 0.000 2.299 196 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.237 196 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.237 196 G C 0.477 175.379 174.900 0.004 0.000 1.027 196 G CA 0.102 45.159 45.100 -0.072 0.000 0.619 196 G HN 1.137 nan 8.290 nan 0.000 0.513 197 G N 1.155 109.985 108.800 0.050 0.000 2.588 197 G HA2 0.604 4.563 3.960 -0.001 0.000 0.278 197 G HA3 0.604 4.563 3.960 -0.001 0.000 0.278 197 G C -2.018 172.888 174.900 0.009 0.000 1.307 197 G CA -0.150 44.981 45.100 0.052 0.000 1.016 197 G HN 0.429 nan 8.290 nan 0.000 0.503 198 P HA 0.305 nan 4.420 nan 0.000 0.284 198 P C -1.099 175.988 177.300 -0.354 0.000 1.258 198 P CA -0.568 62.362 63.100 -0.282 0.000 0.824 198 P CB 1.963 33.302 31.700 -0.602 0.000 1.038 199 L N 3.849 124.849 121.223 -0.372 0.000 2.294 199 L HA 0.358 4.698 4.340 -0.001 0.000 0.283 199 L C -0.267 176.405 176.870 -0.330 0.000 1.015 199 L CA -0.377 54.186 54.840 -0.461 0.000 0.831 199 L CB 0.074 41.619 42.059 -0.858 0.000 1.217 199 L HN 0.348 nan 8.230 nan 0.000 0.420 200 H N 4.440 123.449 119.070 -0.103 0.000 2.552 200 H HA 0.399 4.955 4.556 -0.001 0.000 0.311 200 H C -0.830 174.641 175.328 0.238 0.000 1.071 200 H CA -0.569 55.543 56.048 0.108 0.000 1.307 200 H CB 1.153 30.961 29.762 0.077 0.000 1.416 200 H HN 0.573 nan 8.280 nan 0.000 0.464 201 c N 4.044 122.838 118.600 0.324 0.000 2.455 201 c HA 0.204 4.773 4.570 -0.001 0.000 0.320 201 c C 0.362 174.480 174.090 0.047 0.000 1.226 201 c CA -0.949 55.451 56.329 0.117 0.000 1.569 201 c CB 1.250 43.592 42.510 -0.280 0.000 2.200 201 c HN 0.656 nan 8.230 nan 0.000 0.491 202 L N 4.278 125.436 121.223 -0.109 0.000 2.315 202 L HA 0.630 4.969 4.340 -0.001 0.000 0.283 202 L C -0.570 176.178 176.870 -0.204 0.000 1.089 202 L CA 0.702 55.297 54.840 -0.410 0.000 0.833 202 L CB 0.319 42.056 42.059 -0.536 0.000 1.170 202 L HN 0.558 nan 8.230 nan 0.000 0.442 203 V N 5.279 125.109 119.914 -0.141 0.000 2.569 203 V HA 0.354 4.473 4.120 -0.001 0.000 0.301 203 V C 0.167 176.238 176.094 -0.039 0.000 1.044 203 V CA -0.889 61.374 62.300 -0.062 0.000 0.874 203 V CB 1.442 33.271 31.823 0.010 0.000 1.002 203 V HN 0.872 nan 8.190 nan 0.000 0.424 204 N N 3.575 122.253 118.700 -0.037 0.000 2.735 204 N HA -0.225 4.515 4.740 -0.001 0.000 0.248 204 N C 1.118 176.607 175.510 -0.035 0.000 1.083 204 N CA 0.806 53.841 53.050 -0.024 0.000 0.703 204 N CB -0.758 37.726 38.487 -0.004 0.000 1.005 204 N HN 1.508 nan 8.380 nan 0.000 0.550 205 G N -0.623 108.138 108.800 -0.065 0.000 2.179 205 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.260 205 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.260 205 G C -0.159 174.692 174.900 -0.081 0.000 0.977 205 G CA 0.796 45.853 45.100 -0.070 0.000 0.641 205 G HN 0.665 nan 8.290 nan 0.000 0.533 206 Q N -0.495 119.257 119.800 -0.079 0.000 2.353 206 Q HA 0.629 4.968 4.340 -0.001 0.000 0.268 206 Q C -0.905 175.070 176.000 -0.042 0.000 1.045 206 Q CA -1.080 54.712 55.803 -0.018 0.000 0.811 206 Q CB 1.242 30.001 28.738 0.034 0.000 1.305 206 Q HN 0.236 nan 8.270 nan 0.000 0.447 207 Y N 1.050 121.424 120.300 0.124 0.000 2.359 207 Y HA 0.485 5.035 4.550 -0.001 0.000 0.330 207 Y C 0.311 176.342 175.900 0.219 0.000 1.143 207 Y CA 0.361 58.583 58.100 0.203 0.000 1.318 207 Y CB 1.514 40.138 38.460 0.273 0.000 1.234 207 Y HN 0.675 nan 8.280 nan 0.000 0.522 208 A N 2.173 125.225 122.820 0.387 0.000 2.454 208 A HA 0.708 5.027 4.320 -0.001 0.000 0.302 208 A C -1.449 176.351 177.584 0.360 0.000 1.079 208 A CA -0.818 51.411 52.037 0.321 0.000 0.731 208 A CB 1.063 20.209 19.000 0.244 0.000 1.299 208 A HN 0.459 nan 8.150 nan 0.000 0.413 209 V N 3.376 123.408 119.914 0.195 0.000 2.356 209 V HA 0.145 4.265 4.120 -0.001 0.000 0.258 209 V C 0.868 176.983 176.094 0.035 0.000 1.065 209 V CA 0.108 62.459 62.300 0.083 0.000 0.935 209 V CB -0.534 31.297 31.823 0.013 0.000 1.061 209 V HN 1.009 nan 8.190 nan 0.000 0.484 210 H N 3.075 122.112 119.070 -0.055 0.000 2.562 210 H HA 0.236 4.792 4.556 -0.001 0.000 0.267 210 H C 1.127 176.405 175.328 -0.084 0.000 0.959 210 H CA 0.671 56.685 56.048 -0.057 0.000 1.204 210 H CB 1.289 31.009 29.762 -0.070 0.000 1.430 210 H HN 0.682 nan 8.280 nan 0.000 0.545 211 G N 0.430 109.201 108.800 -0.049 0.000 2.574 211 G HA2 0.443 4.403 3.960 -0.001 0.000 0.299 211 G HA3 0.443 4.403 3.960 -0.001 0.000 0.299 211 G C -1.304 173.628 174.900 0.053 0.000 1.298 211 G CA -0.372 44.713 45.100 -0.025 0.000 0.952 211 G HN -0.022 nan 8.290 nan 0.000 0.477 212 V N 1.360 121.358 119.914 0.139 0.000 2.334 212 V HA 0.312 4.431 4.120 -0.001 0.000 0.281 212 V C 0.486 176.680 176.094 0.166 0.000 1.016 212 V CA -0.657 61.704 62.300 0.102 0.000 0.832 212 V CB 1.125 32.941 31.823 -0.012 0.000 0.999 212 V HN 0.817 nan 8.190 nan 0.000 0.439 213 T N 3.553 118.222 114.554 0.192 0.000 2.866 213 T HA 0.039 4.389 4.350 -0.001 0.000 0.293 213 T C 1.043 175.683 174.700 -0.100 0.000 1.005 213 T CA 0.909 62.955 62.100 -0.090 0.000 1.162 213 T CB 0.897 69.741 68.868 -0.039 0.000 0.968 213 T HN 0.823 nan 8.240 nan 0.000 0.530 214 S N 2.199 117.765 115.700 -0.223 0.000 3.039 214 S HA 0.461 4.930 4.470 -0.001 0.000 0.251 214 S C -0.225 174.458 174.600 0.139 0.000 1.064 214 S CA -0.415 57.816 58.200 0.053 0.000 0.822 214 S CB 0.250 63.475 63.200 0.040 0.000 0.802 214 S HN 0.689 nan 8.310 nan 0.000 0.519 215 F N 0.265 120.086 119.950 -0.215 0.000 2.713 215 F HA 0.736 5.263 4.527 -0.001 0.000 0.311 215 F C -0.267 175.444 175.800 -0.148 0.000 1.141 215 F CA -0.639 57.251 58.000 -0.183 0.000 0.939 215 F CB 1.101 39.980 39.000 -0.201 0.000 1.325 215 F HN 0.037 nan 8.300 nan 0.000 0.453 216 V N -0.414 119.646 119.914 0.244 0.000 5.945 216 V HA 0.597 4.717 4.120 -0.001 0.000 0.105 216 V C 0.818 177.227 176.094 0.525 0.000 1.019 216 V CA -0.430 62.060 62.300 0.317 0.000 1.291 216 V CB 0.575 32.499 31.823 0.169 0.000 2.431 216 V HN 0.848 nan 8.190 nan 0.000 0.328 217 R N -0.702 119.883 120.500 0.140 0.000 2.279 217 R HA 0.483 4.823 4.340 -0.001 0.000 0.195 217 R C 2.081 178.405 176.300 0.040 0.000 0.905 217 R CA 0.266 56.411 56.100 0.075 0.000 1.044 217 R CB 0.196 30.526 30.300 0.050 0.000 1.056 217 R HN 0.507 nan 8.270 nan 0.000 0.535 218 L N 0.081 121.316 121.223 0.020 0.000 2.141 218 L HA 0.010 4.349 4.340 -0.001 0.000 0.209 218 L C 0.956 177.830 176.870 0.008 0.000 1.094 218 L CA 0.924 55.762 54.840 -0.003 0.000 0.763 218 L CB 0.047 42.083 42.059 -0.038 0.000 0.908 218 L HN 0.302 nan 8.230 nan 0.000 0.437 219 G N -3.268 105.547 108.800 0.026 0.000 2.320 219 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.297 219 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.297 219 G C -0.665 174.265 174.900 0.050 0.000 1.344 219 G CA -0.441 44.678 45.100 0.032 0.000 0.851 219 G HN -0.196 nan 8.290 nan 0.000 0.567 220 c N 0.208 118.838 118.600 0.049 0.000 2.511 220 c HA 0.518 5.087 4.570 -0.001 0.000 0.300 220 c C 0.610 174.730 174.090 0.050 0.000 1.393 220 c CA 0.467 56.831 56.329 0.059 0.000 1.637 220 c CB -2.429 40.114 42.510 0.054 0.000 1.637 220 c HN 1.015 nan 8.230 nan 0.000 0.595 221 V N -0.540 119.366 119.914 -0.013 0.000 2.323 221 V HA -0.026 4.094 4.120 -0.001 0.000 0.272 221 V C -0.038 176.004 176.094 -0.087 0.000 1.806 221 V CA -0.577 61.689 62.300 -0.056 0.000 0.734 221 V CB -0.492 31.282 31.823 -0.081 0.000 1.276 221 V HN 0.303 nan 8.190 nan 0.000 0.470 222 T N 6.205 120.700 114.554 -0.100 0.000 2.871 222 T HA 0.327 4.677 4.350 -0.001 0.000 0.296 222 T C 0.964 175.526 174.700 -0.231 0.000 0.998 222 T CA 0.864 62.887 62.100 -0.128 0.000 1.162 222 T CB 0.064 68.866 68.868 -0.110 0.000 0.947 222 T HN 0.859 nan 8.240 nan 0.000 0.536 223 R N 0.472 120.805 120.500 -0.279 0.000 3.878 223 R HA -0.125 4.215 4.340 -0.001 0.000 0.330 223 R C -0.439 175.589 176.300 -0.454 0.000 1.186 223 R CA 0.633 56.395 56.100 -0.564 0.000 0.885 223 R CB -0.891 28.890 30.300 -0.866 0.000 1.377 223 R HN 0.392 nan 8.270 nan 0.000 0.523 224 K N 0.383 120.619 120.400 -0.272 0.000 2.842 224 K HA 0.259 4.579 4.320 -0.001 0.000 0.176 224 K C -2.470 174.209 176.600 0.132 0.000 1.080 224 K CA -1.714 54.358 56.287 -0.359 0.000 0.954 224 K CB 1.501 33.695 32.500 -0.510 0.000 1.203 224 K HN 0.014 nan 8.250 nan 0.000 0.611 225 P HA -0.011 nan 4.420 nan 0.000 0.269 225 P C -0.107 177.389 177.300 0.326 0.000 1.217 225 P CA 0.040 63.326 63.100 0.310 0.000 0.783 225 P CB 0.383 32.269 31.700 0.308 0.000 0.898 226 T N 0.870 115.505 114.554 0.136 0.000 2.940 226 T HA 0.196 4.546 4.350 -0.001 0.000 0.309 226 T C 0.289 174.788 174.700 -0.336 0.000 1.056 226 T CA -0.041 61.986 62.100 -0.121 0.000 1.137 226 T CB 0.053 68.819 68.868 -0.171 0.000 0.976 226 T HN 0.100 nan 8.240 nan 0.000 0.547 227 V N 4.092 123.531 119.914 -0.792 0.000 2.459 227 V HA 0.604 4.724 4.120 -0.001 0.000 0.295 227 V C -0.697 174.825 176.094 -0.953 0.000 1.029 227 V CA -0.766 60.986 62.300 -0.915 0.000 0.874 227 V CB 0.996 31.787 31.823 -1.720 0.000 0.985 227 V HN 0.721 nan 8.190 nan 0.000 0.438 228 F N 0.555 120.317 119.950 -0.313 0.000 2.563 228 F HA 0.512 5.038 4.527 -0.001 0.000 0.316 228 F C 0.719 176.446 175.800 -0.122 0.000 1.076 228 F CA -0.819 57.075 58.000 -0.176 0.000 0.921 228 F CB 1.733 40.665 39.000 -0.114 0.000 1.209 228 F HN 0.313 nan 8.300 nan 0.000 0.462 229 T N 1.804 116.405 114.554 0.077 0.000 2.888 229 T HA 0.098 4.447 4.350 -0.001 0.000 0.301 229 T C 0.290 175.049 174.700 0.098 0.000 1.001 229 T CA -0.276 61.846 62.100 0.037 0.000 1.147 229 T CB 0.154 68.961 68.868 -0.102 0.000 0.931 229 T HN 0.466 nan 8.240 nan 0.000 0.541 230 R N 3.631 124.216 120.500 0.142 0.000 2.291 230 R HA 0.181 4.521 4.340 -0.001 0.000 0.333 230 R C 1.055 177.470 176.300 0.192 0.000 1.082 230 R CA -0.274 55.907 56.100 0.135 0.000 0.948 230 R CB -0.135 30.220 30.300 0.092 0.000 1.009 230 R HN 0.533 nan 8.270 nan 0.000 0.460 231 V N 2.981 122.964 119.914 0.115 0.000 2.392 231 V HA -0.297 3.822 4.120 -0.001 0.000 0.249 231 V C 2.159 178.323 176.094 0.117 0.000 1.059 231 V CA 2.338 64.708 62.300 0.117 0.000 1.051 231 V CB -0.455 31.380 31.823 0.020 0.000 0.658 231 V HN 0.932 nan 8.190 nan 0.000 0.455 232 S N 0.665 116.377 115.700 0.019 0.000 2.507 232 S HA 0.015 4.484 4.470 -0.001 0.000 0.235 232 S C 1.801 176.393 174.600 -0.015 0.000 0.988 232 S CA 0.981 59.171 58.200 -0.017 0.000 0.944 232 S CB -0.271 62.893 63.200 -0.060 0.000 0.762 232 S HN 0.580 nan 8.310 nan 0.000 0.526 233 A N -0.130 122.677 122.820 -0.023 0.000 2.169 233 A HA 0.334 4.653 4.320 -0.001 0.000 0.212 233 A C 1.075 178.434 177.584 -0.375 0.000 1.153 233 A CA 0.236 52.137 52.037 -0.226 0.000 0.756 233 A CB -0.438 18.343 19.000 -0.365 0.000 0.813 233 A HN 0.642 nan 8.150 nan 0.000 0.471 234 Y N -0.983 119.348 120.300 0.053 0.000 2.612 234 Y HA 0.246 4.796 4.550 -0.001 0.000 0.250 234 Y C 1.506 177.518 175.900 0.186 0.000 1.175 234 Y CA -0.843 57.349 58.100 0.153 0.000 1.205 234 Y CB 0.329 38.890 38.460 0.169 0.000 1.201 234 Y HN 0.129 nan 8.280 nan 0.000 0.532 235 I N -0.597 120.076 120.570 0.170 0.000 2.208 235 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 235 I C 2.104 178.274 176.117 0.089 0.000 1.097 235 I CA 1.388 62.751 61.300 0.105 0.000 1.363 235 I CB -1.203 36.818 38.000 0.036 0.000 1.051 235 I HN 0.130 nan 8.210 nan 0.000 0.413 236 S N -0.326 115.429 115.700 0.091 0.000 2.368 236 S HA -0.221 4.248 4.470 -0.001 0.000 0.224 236 S C 1.692 176.352 174.600 0.098 0.000 1.029 236 S CA 1.175 59.415 58.200 0.065 0.000 0.988 236 S CB -0.475 62.758 63.200 0.056 0.000 0.838 236 S HN 0.598 nan 8.310 nan 0.000 0.462 237 W N 2.401 123.722 121.300 0.035 0.000 2.333 237 W HA -0.118 4.541 4.660 -0.001 0.000 0.316 237 W C 1.705 178.215 176.519 -0.014 0.000 1.215 237 W CA 1.200 58.572 57.345 0.045 0.000 1.278 237 W CB -0.569 29.016 29.460 0.208 0.000 1.154 237 W HN 0.184 nan 8.180 nan 0.000 0.486 238 I N 0.870 121.446 120.570 0.011 0.000 2.127 238 I HA -0.418 3.752 4.170 -0.001 0.000 0.241 238 I C 2.109 177.993 176.117 -0.388 0.000 1.075 238 I CA 2.261 63.394 61.300 -0.279 0.000 1.334 238 I CB -0.941 37.046 38.000 -0.021 0.000 1.040 238 I HN 0.136 nan 8.210 nan 0.000 0.405 239 N N 0.583 119.150 118.700 -0.222 0.000 2.166 239 N HA -0.175 4.565 4.740 -0.001 0.000 0.186 239 N C 1.533 176.888 175.510 -0.259 0.000 1.019 239 N CA 1.352 54.272 53.050 -0.216 0.000 0.856 239 N CB -0.251 38.166 38.487 -0.117 0.000 0.993 239 N HN 0.425 nan 8.380 nan 0.000 0.426 240 N N 0.169 118.712 118.700 -0.261 0.000 2.166 240 N HA -0.104 4.636 4.740 -0.001 0.000 0.186 240 N C 1.612 176.901 175.510 -0.368 0.000 1.019 240 N CA 0.697 53.592 53.050 -0.259 0.000 0.856 240 N CB 0.114 38.480 38.487 -0.202 0.000 0.993 240 N HN -0.003 nan 8.380 nan 0.000 0.426 241 V N 1.468 121.021 119.914 -0.602 0.000 2.307 241 V HA -0.162 3.958 4.120 -0.001 0.000 0.245 241 V C 2.069 177.820 176.094 -0.573 0.000 1.045 241 V CA 1.324 63.242 62.300 -0.637 0.000 1.024 241 V CB -0.369 30.866 31.823 -0.979 0.000 0.651 241 V HN 0.290 nan 8.190 nan 0.000 0.449 242 I N 0.554 120.694 120.570 -0.717 0.000 2.286 242 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 242 I C 2.553 178.513 176.117 -0.261 0.000 1.115 242 I CA 1.480 62.353 61.300 -0.712 0.000 1.392 242 I CB -0.463 37.084 38.000 -0.754 0.000 1.065 242 I HN 0.289 nan 8.210 nan 0.000 0.418 243 A N 0.178 122.865 122.820 -0.220 0.000 2.014 243 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 243 A C 2.183 179.725 177.584 -0.069 0.000 1.163 243 A CA 1.555 53.526 52.037 -0.111 0.000 0.652 243 A CB -0.418 18.517 19.000 -0.109 0.000 0.808 243 A HN 0.492 nan 8.150 nan 0.000 0.449 244 S N -0.868 114.778 115.700 -0.089 0.000 2.572 244 S HA 0.258 4.727 4.470 -0.001 0.000 0.228 244 S C 0.291 174.896 174.600 0.008 0.000 0.963 244 S CA -0.696 57.477 58.200 -0.044 0.000 0.939 244 S CB -0.145 63.014 63.200 -0.069 0.000 0.804 244 S HN 0.469 nan 8.310 nan 0.000 0.480 245 N N 0.000 118.738 118.700 0.064 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.152 53.050 0.170 0.000 0.885 245 N CB 0.000 38.695 38.487 0.347 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667