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 8est_1_E DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.113 176.094 0.032 0.000 1.182 16 V CA 0.000 62.315 62.300 0.025 0.000 1.235 16 V CB 0.000 31.824 31.823 0.002 0.000 1.184 17 V N 3.276 123.213 119.914 0.038 0.000 2.498 17 V HA 0.682 4.801 4.120 -0.001 0.000 0.279 17 V C 1.351 177.470 176.094 0.042 0.000 1.048 17 V CA 0.941 63.264 62.300 0.039 0.000 0.967 17 V CB 1.034 32.880 31.823 0.038 0.000 0.988 17 V HN 1.657 nan 8.190 nan 0.000 0.473 18 G N 3.498 112.323 108.800 0.042 0.000 2.160 18 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.251 18 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.251 18 G C 0.520 175.457 174.900 0.061 0.000 1.008 18 G CA 0.032 45.161 45.100 0.049 0.000 0.724 18 G HN 1.337 nan 8.290 nan 0.000 0.514 19 G N -0.815 108.017 108.800 0.054 0.000 2.616 19 G HA2 0.730 4.690 3.960 -0.001 0.000 0.268 19 G HA3 0.730 4.690 3.960 -0.001 0.000 0.268 19 G C 0.379 175.318 174.900 0.065 0.000 1.213 19 G CA 0.727 45.864 45.100 0.061 0.000 0.926 19 G HN 1.430 nan 8.290 nan 0.000 0.523 20 T N -2.330 112.271 114.554 0.078 0.000 2.908 20 T HA 0.513 4.862 4.350 -0.001 0.000 0.290 20 T C -0.267 174.466 174.700 0.055 0.000 1.034 20 T CA -0.752 61.389 62.100 0.068 0.000 1.010 20 T CB 2.194 71.113 68.868 0.085 0.000 1.068 20 T HN 0.569 nan 8.240 nan 0.000 0.481 21 E N 1.010 121.240 120.200 0.050 0.000 2.465 21 E HA 0.381 4.730 4.350 -0.001 0.000 0.260 21 E C 0.317 176.972 176.600 0.092 0.000 0.980 21 E CA -0.538 55.896 56.400 0.056 0.000 0.927 21 E CB 0.368 30.114 29.700 0.077 0.000 0.934 21 E HN 0.865 nan 8.360 nan 0.000 0.459 22 A N 4.710 127.600 122.820 0.116 0.000 2.477 22 A HA -0.000 4.319 4.320 -0.001 0.000 0.246 22 A C 0.247 177.946 177.584 0.193 0.000 1.078 22 A CA -0.111 52.037 52.037 0.185 0.000 0.770 22 A CB 0.504 19.646 19.000 0.238 0.000 1.011 22 A HN 0.805 nan 8.150 nan 0.000 0.494 23 Q N 1.324 121.147 119.800 0.038 0.000 2.392 23 Q HA 0.101 4.440 4.340 -0.001 0.000 0.262 23 Q C 1.034 176.972 176.000 -0.104 0.000 1.003 23 Q CA -0.201 55.572 55.803 -0.051 0.000 0.888 23 Q CB 0.478 29.145 28.738 -0.118 0.000 1.260 23 Q HN 0.781 nan 8.270 nan 0.000 0.435 24 R N 1.168 121.529 120.500 -0.231 0.000 2.133 24 R HA -0.222 4.118 4.340 -0.001 0.000 0.247 24 R C 1.033 177.336 176.300 0.005 0.000 1.151 24 R CA 1.994 57.950 56.100 -0.241 0.000 0.971 24 R CB -0.128 30.092 30.300 -0.133 0.000 0.866 24 R HN 0.699 nan 8.270 nan 0.000 0.447 25 N N -1.355 117.304 118.700 -0.069 0.000 2.177 25 N HA 0.060 4.800 4.740 -0.001 0.000 0.218 25 N C 0.551 175.903 175.510 -0.263 0.000 1.182 25 N CA 0.006 52.985 53.050 -0.117 0.000 0.882 25 N CB 0.560 38.925 38.487 -0.203 0.000 1.052 25 N HN -0.115 nan 8.380 nan 0.000 0.519 26 S N -0.144 115.320 115.700 -0.393 0.000 2.371 26 S HA -0.001 4.469 4.470 -0.001 0.000 0.224 26 S C -0.031 173.913 174.600 -1.093 0.000 1.029 26 S CA 0.694 58.377 58.200 -0.863 0.000 0.978 26 S CB -0.284 62.174 63.200 -1.237 0.000 0.833 26 S HN 0.590 nan 8.310 nan 0.000 0.466 27 W N 2.106 123.294 121.300 -0.186 0.000 1.853 27 W HA 0.405 5.065 4.660 -0.001 0.000 0.290 27 W C -2.270 174.224 176.519 -0.041 0.000 0.821 27 W CA -1.858 55.366 57.345 -0.203 0.000 2.222 27 W CB 0.056 29.343 29.460 -0.289 0.000 2.392 27 W HN 0.137 nan 8.180 nan 0.000 0.420 28 P HA -0.150 nan 4.420 nan 0.000 0.234 28 P C 1.444 178.841 177.300 0.162 0.000 1.167 28 P CA 1.411 64.585 63.100 0.123 0.000 0.763 28 P CB 0.116 31.842 31.700 0.044 0.000 0.835 29 S N -2.380 113.444 115.700 0.206 0.000 2.575 29 S HA 0.050 4.519 4.470 -0.001 0.000 0.215 29 S C 0.993 175.727 174.600 0.222 0.000 0.966 29 S CA -0.367 57.954 58.200 0.202 0.000 0.911 29 S CB -0.617 62.710 63.200 0.211 0.000 0.780 29 S HN 0.030 nan 8.310 nan 0.000 0.514 30 Q N 1.996 121.951 119.800 0.259 0.000 2.313 30 Q HA 0.491 4.831 4.340 -0.001 0.000 0.266 30 Q C -0.420 175.750 176.000 0.284 0.000 0.989 30 Q CA -0.265 55.685 55.803 0.245 0.000 0.890 30 Q CB 0.395 29.244 28.738 0.185 0.000 1.200 30 Q HN 0.621 nan 8.270 nan 0.000 0.396 31 I N -0.123 120.626 120.570 0.299 0.000 2.846 31 I HA 0.672 4.842 4.170 -0.001 0.000 0.307 31 I C -0.754 175.615 176.117 0.420 0.000 1.053 31 I CA -0.772 60.706 61.300 0.297 0.000 1.050 31 I CB 2.407 40.505 38.000 0.164 0.000 1.239 31 I HN 0.455 nan 8.210 nan 0.000 0.439 32 S N 3.921 119.763 115.700 0.237 0.000 2.433 32 S HA 0.655 5.124 4.470 -0.001 0.000 0.310 32 S C -0.849 173.786 174.600 0.059 0.000 1.097 32 S CA -0.550 57.738 58.200 0.146 0.000 1.103 32 S CB 0.566 63.607 63.200 -0.265 0.000 0.992 32 S HN 0.713 nan 8.310 nan 0.000 0.469 33 L N 5.999 127.252 121.223 0.051 0.000 2.257 33 L HA 0.503 4.842 4.340 -0.001 0.000 0.290 33 L C -0.390 176.464 176.870 -0.025 0.000 1.044 33 L CA 0.465 55.311 54.840 0.010 0.000 0.810 33 L CB 0.871 42.944 42.059 0.023 0.000 1.193 33 L HN 0.742 nan 8.230 nan 0.000 0.425 34 Q N 4.249 124.076 119.800 0.046 0.000 2.345 34 Q HA 0.435 4.774 4.340 -0.001 0.000 0.268 34 Q C -1.253 174.958 176.000 0.353 0.000 1.054 34 Q CA -0.678 55.203 55.803 0.129 0.000 0.835 34 Q CB 2.419 31.203 28.738 0.077 0.000 1.339 34 Q HN 0.689 nan 8.270 nan 0.000 0.447 35 Y N -1.754 118.712 120.300 0.276 0.000 3.310 35 Y HA 0.415 4.964 4.550 -0.002 0.000 0.309 35 Y C 1.445 177.424 175.900 0.132 0.000 1.629 35 Y CA -0.802 57.452 58.100 0.256 0.000 0.862 35 Y CB -0.319 38.195 38.460 0.091 0.000 1.296 35 Y HN 0.515 nan 8.280 nan 0.000 0.737 36 S N 0.052 115.648 115.700 -0.174 0.000 2.559 36 S HA -0.052 4.418 4.470 -0.001 0.000 0.250 36 S C 0.688 175.150 174.600 -0.231 0.000 0.977 36 S CA 0.878 58.960 58.200 -0.196 0.000 0.958 36 S CB -0.995 62.136 63.200 -0.117 0.000 0.751 36 S HN 0.647 nan 8.310 nan 0.000 0.534 37 S N -1.217 114.334 115.700 -0.249 0.000 2.768 37 S HA 0.704 5.173 4.470 -0.001 0.000 0.300 37 S C -1.565 172.821 174.600 -0.356 0.000 1.122 37 S CA -0.800 57.280 58.200 -0.200 0.000 0.995 37 S CB 0.521 63.653 63.200 -0.113 0.000 1.195 37 S HN 0.473 nan 8.310 nan 0.000 0.547 38 W N 0.696 121.901 121.300 -0.158 0.000 2.683 38 W HA 0.699 5.360 4.660 0.001 0.000 0.329 38 W C -0.411 175.953 176.519 -0.257 0.000 1.037 38 W CA -0.583 56.638 57.345 -0.207 0.000 1.232 38 W CB 1.617 30.998 29.460 -0.131 0.000 1.390 38 W HN 0.768 nan 8.180 nan 0.000 0.465 39 A N 2.122 124.806 122.820 -0.226 0.000 2.330 39 A HA 0.446 4.765 4.320 -0.001 0.000 0.327 39 A C -1.034 176.478 177.584 -0.120 0.000 1.155 39 A CA -0.794 51.091 52.037 -0.253 0.000 0.803 39 A CB 0.344 19.048 19.000 -0.493 0.000 1.208 39 A HN 0.738 nan 8.150 nan 0.000 0.477 40 H N 1.293 120.322 119.070 -0.068 0.000 3.070 40 H HA 0.226 4.781 4.556 -0.001 0.000 0.313 40 H C 0.963 176.353 175.328 0.103 0.000 0.997 40 H CA 1.864 57.901 56.048 -0.019 0.000 1.438 40 H CB 0.904 30.610 29.762 -0.093 0.000 1.455 40 H HN 0.585 nan 8.280 nan 0.000 0.575 41 T N 3.068 117.339 114.554 -0.472 0.000 2.964 41 T HA 0.244 4.593 4.350 -0.001 0.000 0.250 41 T C -0.306 174.209 174.700 -0.307 0.000 0.982 41 T CA 0.476 62.471 62.100 -0.176 0.000 0.959 41 T CB 0.176 69.133 68.868 0.148 0.000 1.141 41 T HN 0.605 nan 8.240 nan 0.000 0.494 42 c N -0.102 118.175 118.600 -0.537 0.000 3.288 42 c HA 0.789 5.359 4.570 -0.001 0.000 0.318 42 c C 0.789 174.904 174.090 0.042 0.000 1.356 42 c CA -0.884 55.356 56.329 -0.149 0.000 1.359 42 c CB 1.283 43.766 42.510 -0.046 0.000 1.688 42 c HN 0.557 nan 8.230 nan 0.000 0.467 43 G N -0.164 108.762 108.800 0.210 0.000 2.568 43 G HA2 0.817 4.777 3.960 -0.001 0.000 0.293 43 G HA3 0.817 4.777 3.960 -0.001 0.000 0.293 43 G C -0.260 174.742 174.900 0.170 0.000 1.347 43 G CA 0.181 45.456 45.100 0.291 0.000 1.039 43 G HN 1.447 nan 8.290 nan 0.000 0.523 44 G N -2.477 106.428 108.800 0.176 0.000 2.506 44 G HA2 0.542 4.502 3.960 -0.001 0.000 0.292 44 G HA3 0.542 4.502 3.960 -0.001 0.000 0.292 44 G C -1.371 173.608 174.900 0.131 0.000 1.425 44 G CA -0.363 44.813 45.100 0.127 0.000 0.788 44 G HN 0.734 nan 8.290 nan 0.000 0.490 45 T N 0.485 115.107 114.554 0.115 0.000 2.861 45 T HA 0.491 4.841 4.350 -0.001 0.000 0.287 45 T C -0.600 174.178 174.700 0.129 0.000 1.003 45 T CA -0.420 61.755 62.100 0.125 0.000 0.977 45 T CB 1.883 70.811 68.868 0.099 0.000 0.996 45 T HN 0.547 nan 8.240 nan 0.000 0.448 46 L N 4.802 126.106 121.223 0.135 0.000 2.418 46 L HA 0.389 4.729 4.340 -0.001 0.000 0.274 46 L C 0.814 177.760 176.870 0.127 0.000 1.135 46 L CA 0.246 55.163 54.840 0.128 0.000 0.870 46 L CB -0.099 42.028 42.059 0.114 0.000 1.154 46 L HN 0.779 nan 8.230 nan 0.000 0.462 47 I N 0.498 121.151 120.570 0.137 0.000 4.323 47 I HA 0.458 4.627 4.170 -0.001 0.000 0.328 47 I C 0.409 176.596 176.117 0.115 0.000 1.310 47 I CA -0.369 60.999 61.300 0.113 0.000 1.186 47 I CB 0.270 38.325 38.000 0.093 0.000 1.130 47 I HN 0.452 nan 8.210 nan 0.000 0.411 48 R N 0.641 121.242 120.500 0.168 0.000 2.774 48 R HA 0.386 4.725 4.340 -0.001 0.000 0.272 48 R C 0.291 176.681 176.300 0.149 0.000 1.000 48 R CA -0.528 55.680 56.100 0.179 0.000 0.906 48 R CB 1.305 31.797 30.300 0.320 0.000 1.227 48 R HN -0.008 nan 8.270 nan 0.000 0.468 49 Q N 0.475 120.340 119.800 0.108 0.000 2.308 49 Q HA -0.194 4.145 4.340 -0.001 0.000 0.209 49 Q C 0.176 176.197 176.000 0.036 0.000 0.985 49 Q CA 1.967 57.809 55.803 0.065 0.000 0.881 49 Q CB -0.058 28.708 28.738 0.047 0.000 0.917 49 Q HN 0.616 nan 8.270 nan 0.000 0.443 50 N N -2.468 116.257 118.700 0.040 0.000 2.241 50 N HA 0.113 4.853 4.740 -0.001 0.000 0.238 50 N C -1.109 174.220 175.510 -0.302 0.000 1.244 50 N CA -0.465 52.514 53.050 -0.117 0.000 0.880 50 N CB 0.535 38.920 38.487 -0.170 0.000 1.179 50 N HN 0.000 nan 8.380 nan 0.000 0.513 51 W N 0.993 122.295 121.300 0.004 0.000 2.839 51 W HA 0.602 5.262 4.660 -0.001 0.000 0.334 51 W C -0.959 175.569 176.519 0.016 0.000 1.064 51 W CA -0.755 56.591 57.345 0.002 0.000 1.236 51 W CB 1.730 31.181 29.460 -0.016 0.000 1.405 51 W HN -0.313 nan 8.180 nan 0.000 0.478 52 V N 4.582 124.652 119.914 0.260 0.000 2.555 52 V HA 0.460 4.579 4.120 -0.001 0.000 0.302 52 V C -0.233 175.985 176.094 0.207 0.000 1.038 52 V CA -1.176 61.236 62.300 0.186 0.000 0.887 52 V CB 1.842 33.732 31.823 0.113 0.000 0.991 52 V HN 0.613 nan 8.190 nan 0.000 0.434 53 M N 4.369 124.064 119.600 0.158 0.000 2.180 53 M HA 0.588 5.067 4.480 -0.001 0.000 0.350 53 M C -0.359 176.002 176.300 0.102 0.000 1.125 53 M CA 0.332 55.713 55.300 0.135 0.000 1.031 53 M CB 1.393 34.061 32.600 0.113 0.000 1.623 53 M HN 0.850 nan 8.290 nan 0.000 0.451 54 T N 2.743 117.347 114.554 0.083 0.000 2.618 54 T HA 0.826 5.175 4.350 -0.001 0.000 0.286 54 T C -1.423 173.267 174.700 -0.018 0.000 1.027 54 T CA -0.427 61.698 62.100 0.042 0.000 1.063 54 T CB 1.395 70.294 68.868 0.051 0.000 1.440 54 T HN 0.786 nan 8.240 nan 0.000 0.505 55 A N 0.392 123.176 122.820 -0.061 0.000 2.310 55 A HA 0.730 5.049 4.320 -0.001 0.000 0.299 55 A C 1.439 178.868 177.584 -0.259 0.000 1.147 55 A CA 0.200 52.134 52.037 -0.171 0.000 0.818 55 A CB 0.375 19.302 19.000 -0.121 0.000 1.096 55 A HN 1.158 nan 8.150 nan 0.000 0.495 56 A N 0.542 123.035 122.820 -0.546 0.000 1.972 56 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 56 A C 1.778 179.041 177.584 -0.535 0.000 1.169 56 A CA 2.065 53.677 52.037 -0.709 0.000 0.635 56 A CB -1.189 16.975 19.000 -1.392 0.000 0.810 56 A HN 1.088 nan 8.150 nan 0.000 0.446 57 H N -1.181 117.502 119.070 -0.646 0.000 2.431 57 H HA -0.231 4.324 4.556 -0.001 0.000 0.297 57 H C 1.904 177.227 175.328 -0.008 0.000 1.115 57 H CA 1.353 57.377 56.048 -0.041 0.000 1.277 57 H CB -0.062 29.721 29.762 0.034 0.000 1.372 57 H HN 0.573 nan 8.280 nan 0.000 0.516 58 c N 0.111 118.733 118.600 0.038 0.000 2.448 58 c HA -0.033 4.536 4.570 -0.001 0.000 0.280 58 c C 2.144 176.244 174.090 0.017 0.000 1.398 58 c CA 0.812 57.140 56.329 -0.003 0.000 1.774 58 c CB -0.544 41.957 42.510 -0.014 0.000 1.888 58 c HN 0.612 nan 8.230 nan 0.000 0.519 59 V N -2.927 117.009 119.914 0.037 0.000 3.085 59 V HA 0.295 4.414 4.120 -0.001 0.000 0.345 59 V C 0.664 176.820 176.094 0.104 0.000 1.397 59 V CA 0.452 62.786 62.300 0.057 0.000 1.165 59 V CB -0.577 31.279 31.823 0.055 0.000 1.153 59 V HN 0.146 nan 8.190 nan 0.000 0.495 60 D N 1.409 121.903 120.400 0.157 0.000 2.312 60 D HA 0.026 4.665 4.640 -0.001 0.000 0.211 60 D C 0.933 177.299 176.300 0.110 0.000 0.964 60 D CA 0.797 54.921 54.000 0.206 0.000 0.877 60 D CB 0.192 41.191 40.800 0.332 0.000 0.924 60 D HN 0.392 nan 8.370 nan 0.000 0.515 61 R N 0.795 121.326 120.500 0.051 0.000 2.474 61 R HA 0.307 4.646 4.340 -0.001 0.000 0.295 61 R C 0.040 176.342 176.300 0.004 0.000 0.980 61 R CA -0.320 55.782 56.100 0.003 0.000 0.934 61 R CB 0.685 30.945 30.300 -0.067 0.000 1.101 61 R HN 0.086 nan 8.270 nan 0.000 0.469 62 E N 2.661 122.865 120.200 0.007 0.000 1.964 62 E HA 0.164 4.513 4.350 -0.001 0.000 0.264 62 E C -0.247 176.362 176.600 0.015 0.000 1.120 62 E CA -0.299 56.114 56.400 0.020 0.000 1.061 62 E CB 0.395 30.111 29.700 0.027 0.000 1.190 62 E HN 0.005 nan 8.360 nan 0.000 0.459 63 L N 0.960 122.195 121.223 0.021 0.000 2.331 63 L HA 0.408 4.747 4.340 -0.001 0.000 0.268 63 L C 0.736 177.656 176.870 0.083 0.000 1.015 63 L CA -0.571 54.292 54.840 0.039 0.000 0.807 63 L CB 1.676 43.742 42.059 0.011 0.000 1.293 63 L HN 0.201 nan 8.230 nan 0.000 0.451 64 T N 1.477 116.095 114.554 0.106 0.000 2.847 64 T HA 0.808 5.157 4.350 -0.001 0.000 0.279 64 T C -0.293 174.581 174.700 0.290 0.000 0.984 64 T CA -0.537 61.652 62.100 0.148 0.000 0.988 64 T CB 1.298 70.216 68.868 0.083 0.000 1.040 64 T HN 0.697 nan 8.240 nan 0.000 0.528 65 R N -1.547 119.028 120.500 0.125 0.000 2.753 65 R HA 0.599 4.939 4.340 -0.001 0.000 0.272 65 R C -2.451 173.794 176.300 -0.091 0.000 1.034 65 R CA -0.929 55.101 56.100 -0.117 0.000 0.869 65 R CB 0.523 30.499 30.300 -0.540 0.000 1.264 65 R HN 0.377 nan 8.270 nan 0.000 0.481 66 V N 1.809 121.667 119.914 -0.093 0.000 2.513 66 V HA 0.517 4.636 4.120 -0.001 0.000 0.299 66 V C -0.512 175.518 176.094 -0.106 0.000 1.035 66 V CA -0.749 61.514 62.300 -0.061 0.000 0.889 66 V CB 1.920 33.727 31.823 -0.026 0.000 0.988 66 V HN 0.544 nan 8.190 nan 0.000 0.440 67 V N 5.596 125.442 119.914 -0.114 0.000 2.384 67 V HA 0.533 4.652 4.120 -0.001 0.000 0.287 67 V C -0.028 175.994 176.094 -0.119 0.000 1.020 67 V CA -0.613 61.559 62.300 -0.213 0.000 0.850 67 V CB 1.602 33.242 31.823 -0.304 0.000 0.987 67 V HN 0.732 nan 8.190 nan 0.000 0.436 68 V N 1.638 121.465 119.914 -0.144 0.000 2.850 68 V HA 0.987 5.106 4.120 -0.001 0.000 0.315 68 V C 0.976 177.030 176.094 -0.067 0.000 1.064 68 V CA 0.076 62.354 62.300 -0.037 0.000 0.979 68 V CB 1.088 32.908 31.823 -0.005 0.000 1.039 68 V HN 1.550 nan 8.190 nan 0.000 0.452 69 G N 1.351 110.181 108.800 0.049 0.000 2.198 69 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.260 69 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.260 69 G C -0.079 174.828 174.900 0.012 0.000 1.025 69 G CA 0.627 45.760 45.100 0.055 0.000 0.769 69 G HN 1.393 nan 8.290 nan 0.000 0.507 70 E N -0.888 119.372 120.200 0.099 0.000 2.227 70 E HA 0.638 4.987 4.350 -0.001 0.000 0.282 70 E C 0.770 177.630 176.600 0.432 0.000 1.015 70 E CA -0.657 55.825 56.400 0.136 0.000 0.823 70 E CB 0.740 30.455 29.700 0.025 0.000 1.081 70 E HN 0.426 nan 8.360 nan 0.000 0.396 71 H N 2.910 122.124 119.070 0.239 0.000 2.545 71 H HA 0.336 4.892 4.556 -0.001 0.000 0.251 71 H C -0.477 175.083 175.328 0.385 0.000 0.934 71 H CA 0.024 56.267 56.048 0.325 0.000 1.116 71 H CB 0.609 30.456 29.762 0.141 0.000 1.439 71 H HN 0.377 nan 8.280 nan 0.000 0.445 72 N N 1.336 120.149 118.700 0.188 0.000 2.476 72 N HA 0.102 4.841 4.740 -0.001 0.000 0.257 72 N C 0.700 176.186 175.510 -0.041 0.000 0.970 72 N CA -0.080 53.010 53.050 0.067 0.000 0.938 72 N CB 1.137 39.672 38.487 0.080 0.000 1.144 72 N HN 0.355 nan 8.380 nan 0.000 0.500 73 L N 3.083 124.207 121.223 -0.164 0.000 2.127 73 L HA -0.152 4.187 4.340 -0.001 0.000 0.211 73 L C 0.734 177.537 176.870 -0.111 0.000 1.089 73 L CA 1.375 56.052 54.840 -0.272 0.000 0.757 73 L CB -0.075 41.768 42.059 -0.360 0.000 0.899 73 L HN 0.529 nan 8.230 nan 0.000 0.434 74 N N -1.625 117.041 118.700 -0.056 0.000 2.236 74 N HA 0.088 4.828 4.740 -0.001 0.000 0.196 74 N C -0.276 175.234 175.510 -0.000 0.000 1.114 74 N CA -0.001 53.036 53.050 -0.021 0.000 0.859 74 N CB 0.573 39.053 38.487 -0.012 0.000 0.982 74 N HN 0.339 nan 8.380 nan 0.000 0.493 75 Q N -0.135 119.670 119.800 0.009 0.000 2.484 75 Q HA 0.291 4.630 4.340 -0.001 0.000 0.285 75 Q C -1.292 174.727 176.000 0.031 0.000 1.097 75 Q CA -0.991 54.825 55.803 0.022 0.000 0.802 75 Q CB 1.637 30.395 28.738 0.032 0.000 1.444 75 Q HN 0.016 nan 8.270 nan 0.000 0.429 76 N N 0.279 118.996 118.700 0.029 0.000 2.406 76 N HA 0.086 4.826 4.740 -0.001 0.000 0.251 76 N C -0.304 175.216 175.510 0.017 0.000 1.069 76 N CA 0.278 53.348 53.050 0.033 0.000 0.947 76 N CB 0.453 38.957 38.487 0.029 0.000 1.111 76 N HN 0.507 nan 8.380 nan 0.000 0.497 77 N N 2.660 121.364 118.700 0.006 0.000 2.409 77 N HA 0.082 4.821 4.740 -0.001 0.000 0.179 77 N C 0.964 176.423 175.510 -0.085 0.000 1.032 77 N CA 0.648 53.679 53.050 -0.033 0.000 0.898 77 N CB 0.186 38.651 38.487 -0.036 0.000 0.971 77 N HN 0.745 nan 8.380 nan 0.000 0.441 78 G N -0.080 108.684 108.800 -0.059 0.000 2.176 78 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.253 78 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.253 78 G C 0.851 175.680 174.900 -0.118 0.000 0.979 78 G CA 1.008 46.067 45.100 -0.067 0.000 0.641 78 G HN 0.491 nan 8.290 nan 0.000 0.530 79 T N -2.614 111.834 114.554 -0.177 0.000 3.041 79 T HA 0.458 4.808 4.350 -0.001 0.000 0.276 79 T C 0.399 174.998 174.700 -0.168 0.000 0.948 79 T CA 0.607 62.556 62.100 -0.252 0.000 0.885 79 T CB 0.880 69.366 68.868 -0.637 0.000 1.175 79 T HN 0.297 nan 8.240 nan 0.000 0.529 80 E N 2.115 122.211 120.200 -0.173 0.000 2.383 80 E HA 0.436 4.785 4.350 -0.001 0.000 0.264 80 E C -0.326 176.090 176.600 -0.307 0.000 1.050 80 E CA 0.079 56.286 56.400 -0.322 0.000 0.896 80 E CB 0.515 29.878 29.700 -0.562 0.000 0.982 80 E HN 0.474 nan 8.360 nan 0.000 0.424 81 Q N 1.705 121.275 119.800 -0.382 0.000 2.330 81 Q HA 0.383 4.722 4.340 -0.001 0.000 0.269 81 Q C -1.272 174.490 176.000 -0.396 0.000 1.022 81 Q CA -0.621 55.025 55.803 -0.261 0.000 0.796 81 Q CB 1.443 30.120 28.738 -0.102 0.000 1.271 81 Q HN 0.501 nan 8.270 nan 0.000 0.450 82 Y N 0.932 121.171 120.300 -0.102 0.000 2.328 82 Y HA 0.540 5.089 4.550 -0.001 0.000 0.337 82 Y C -0.241 175.570 175.900 -0.148 0.000 0.966 82 Y CA -0.943 57.058 58.100 -0.164 0.000 1.136 82 Y CB 1.406 39.734 38.460 -0.219 0.000 1.170 82 Y HN 0.271 nan 8.280 nan 0.000 0.470 83 V N 1.571 121.465 119.914 -0.033 0.000 2.709 83 V HA 0.721 4.840 4.120 -0.001 0.000 0.308 83 V C 0.420 176.474 176.094 -0.066 0.000 1.062 83 V CA -1.246 61.027 62.300 -0.045 0.000 0.901 83 V CB 1.537 33.330 31.823 -0.050 0.000 1.003 83 V HN 0.940 nan 8.190 nan 0.000 0.425 84 G N 1.910 110.684 108.800 -0.044 0.000 2.594 84 G HA2 0.434 4.394 3.960 -0.001 0.000 0.243 84 G HA3 0.434 4.394 3.960 -0.001 0.000 0.243 84 G C -0.349 174.532 174.900 -0.033 0.000 1.229 84 G CA -0.311 44.776 45.100 -0.021 0.000 0.843 84 G HN 0.718 nan 8.290 nan 0.000 0.578 85 V N 1.534 121.443 119.914 -0.008 0.000 2.432 85 V HA 0.149 4.268 4.120 -0.001 0.000 0.275 85 V C 1.181 177.255 176.094 -0.033 0.000 1.043 85 V CA -0.212 62.070 62.300 -0.030 0.000 0.925 85 V CB 1.326 33.152 31.823 0.006 0.000 0.985 85 V HN 0.969 nan 8.190 nan 0.000 0.466 86 Q N 3.667 123.416 119.800 -0.086 0.000 2.204 86 Q HA 0.134 4.473 4.340 -0.001 0.000 0.198 86 Q C 0.673 176.631 176.000 -0.069 0.000 0.946 86 Q CA 0.938 56.692 55.803 -0.082 0.000 0.859 86 Q CB 0.533 29.193 28.738 -0.130 0.000 0.946 86 Q HN 0.691 nan 8.270 nan 0.000 0.474 87 K N 0.025 120.365 120.400 -0.099 0.000 2.546 87 K HA 0.447 4.766 4.320 -0.001 0.000 0.264 87 K C -1.739 174.861 176.600 -0.000 0.000 0.937 87 K CA -0.464 55.797 56.287 -0.042 0.000 0.833 87 K CB 1.666 34.133 32.500 -0.056 0.000 1.378 87 K HN 0.007 nan 8.250 nan 0.000 0.432 88 I N 3.592 124.199 120.570 0.062 0.000 2.418 88 I HA 0.300 4.469 4.170 -0.001 0.000 0.287 88 I C -0.866 175.344 176.117 0.155 0.000 1.008 88 I CA -1.141 60.224 61.300 0.108 0.000 1.104 88 I CB 2.016 40.071 38.000 0.092 0.000 1.264 88 I HN 0.206 nan 8.210 nan 0.000 0.438 89 V N 7.394 127.440 119.914 0.220 0.000 2.326 89 V HA 0.334 4.453 4.120 -0.001 0.000 0.281 89 V C 0.174 176.467 176.094 0.331 0.000 1.015 89 V CA -0.606 61.849 62.300 0.259 0.000 0.823 89 V CB 1.654 33.624 31.823 0.245 0.000 1.009 89 V HN 0.395 nan 8.190 nan 0.000 0.436 90 V N 3.532 123.610 119.914 0.272 0.000 2.863 90 V HA 0.321 4.440 4.120 -0.001 0.000 0.307 90 V C 0.442 176.671 176.094 0.225 0.000 1.061 90 V CA -0.770 61.667 62.300 0.229 0.000 1.024 90 V CB 1.544 33.479 31.823 0.186 0.000 1.049 90 V HN 0.814 nan 8.190 nan 0.000 0.471 91 H N 5.415 124.435 119.070 -0.083 0.000 2.929 91 H HA 0.103 4.658 4.556 -0.001 0.000 0.317 91 H C -1.746 173.539 175.328 -0.071 0.000 1.031 91 H CA -1.546 54.256 56.048 -0.410 0.000 1.466 91 H CB 1.669 31.041 29.762 -0.650 0.000 1.482 91 H HN 0.353 nan 8.280 nan 0.000 0.561 92 P HA -0.196 nan 4.420 nan 0.000 0.218 92 P C 0.523 177.973 177.300 0.249 0.000 1.146 92 P CA 1.315 64.427 63.100 0.020 0.000 0.820 92 P CB 0.040 31.705 31.700 -0.059 0.000 0.778 93 Y N -3.338 116.992 120.300 0.051 0.000 2.457 93 Y HA 0.122 4.672 4.550 -0.001 0.000 0.263 93 Y C 1.105 176.991 175.900 -0.023 0.000 1.164 93 Y CA -1.570 56.376 58.100 -0.257 0.000 1.274 93 Y CB -1.000 36.745 38.460 -1.191 0.000 1.097 93 Y HN 0.091 nan 8.280 nan 0.000 0.523 94 W N 3.154 124.541 121.300 0.145 0.000 2.223 94 W HA 0.122 4.781 4.660 -0.002 0.000 0.334 94 W C -0.592 175.953 176.519 0.044 0.000 1.334 94 W CA 0.296 57.708 57.345 0.111 0.000 1.246 94 W CB 0.598 30.104 29.460 0.077 0.000 1.184 94 W HN 0.143 nan 8.180 nan 0.000 0.563 95 N N 3.492 121.688 118.700 -0.840 0.000 2.533 95 N HA 0.127 4.866 4.740 -0.001 0.000 0.289 95 N C 0.474 175.097 175.510 -1.477 0.000 1.103 95 N CA -0.250 52.244 53.050 -0.926 0.000 0.877 95 N CB 1.437 39.649 38.487 -0.458 0.000 1.419 95 N HN 0.335 nan 8.380 nan 0.000 0.517 96 T N 0.926 114.689 114.554 -1.319 0.000 2.684 96 T HA -0.192 4.157 4.350 -0.001 0.000 0.267 96 T C 0.543 174.908 174.700 -0.559 0.000 1.032 96 T CA 1.716 63.342 62.100 -0.790 0.000 1.155 96 T CB -0.194 68.504 68.868 -0.284 0.000 0.857 96 T HN 0.569 nan 8.240 nan 0.000 0.457 97 D N 0.755 120.900 120.400 -0.424 0.000 2.363 97 D HA 0.123 4.762 4.640 -0.001 0.000 0.226 97 D C 0.699 176.823 176.300 -0.294 0.000 1.020 97 D CA 0.555 54.387 54.000 -0.281 0.000 0.892 97 D CB 0.079 40.756 40.800 -0.205 0.000 0.900 97 D HN 0.436 nan 8.370 nan 0.000 0.531 98 D N -2.142 118.011 120.400 -0.412 0.000 2.867 98 D HA 0.539 5.178 4.640 -0.001 0.000 0.308 98 D C 0.062 176.160 176.300 -0.337 0.000 1.202 98 D CA 0.273 54.088 54.000 -0.309 0.000 1.035 98 D CB 1.107 41.767 40.800 -0.234 0.000 1.427 98 D HN -0.146 nan 8.370 nan 0.000 0.570 99 A N -1.373 121.417 122.820 -0.050 0.000 3.585 99 A HA 0.307 4.627 4.320 -0.001 0.000 0.217 99 A C 1.602 179.135 177.584 -0.085 0.000 0.886 99 A CA 1.231 53.260 52.037 -0.014 0.000 1.941 99 A CB -2.279 16.747 19.000 0.043 0.000 0.742 99 A HN 2.028 nan 8.150 nan 0.000 0.694 100 G N -2.009 106.780 108.800 -0.018 0.000 2.481 100 G HA2 0.139 4.098 3.960 -0.001 0.000 0.230 100 G HA3 0.139 4.098 3.960 -0.001 0.000 0.230 100 G C 0.481 175.371 174.900 -0.016 0.000 1.210 100 G CA 0.761 45.806 45.100 -0.093 0.000 0.936 100 G HN 1.894 nan 8.290 nan 0.000 0.583 101 Y N -0.532 119.779 120.300 0.018 0.000 4.324 101 Y HA -0.159 4.390 4.550 -0.001 0.000 0.224 101 Y C 0.976 176.727 175.900 -0.248 0.000 1.113 101 Y CA 1.137 59.081 58.100 -0.260 0.000 1.887 101 Y CB -1.872 36.520 38.460 -0.112 0.000 1.602 101 Y HN 0.752 nan 8.280 nan 0.000 0.654 102 D N 1.449 121.738 120.400 -0.185 0.000 2.551 102 D HA 0.445 5.084 4.640 -0.001 0.000 0.223 102 D C -0.079 175.927 176.300 -0.489 0.000 1.144 102 D CA 0.352 54.046 54.000 -0.510 0.000 1.025 102 D CB -0.436 40.172 40.800 -0.319 0.000 1.085 102 D HN 0.447 nan 8.370 nan 0.000 0.506 103 I N 0.864 121.134 120.570 -0.500 0.000 2.775 103 I HA 0.631 4.801 4.170 -0.001 0.000 0.295 103 I C -1.789 174.240 176.117 -0.146 0.000 1.287 103 I CA -0.628 60.475 61.300 -0.329 0.000 1.029 103 I CB 1.750 39.493 38.000 -0.428 0.000 1.282 103 I HN 0.214 nan 8.210 nan 0.000 0.426 104 A N 7.453 130.286 122.820 0.022 0.000 2.475 104 A HA 0.849 5.168 4.320 -0.001 0.000 0.301 104 A C -1.893 175.844 177.584 0.255 0.000 1.059 104 A CA -0.579 51.560 52.037 0.170 0.000 0.710 104 A CB 1.719 20.753 19.000 0.058 0.000 1.288 104 A HN 0.641 nan 8.150 nan 0.000 0.408 105 L N 1.840 123.255 121.223 0.319 0.000 2.346 105 L HA 0.553 4.892 4.340 -0.001 0.000 0.276 105 L C -1.033 176.053 176.870 0.359 0.000 1.006 105 L CA -0.534 54.493 54.840 0.313 0.000 0.817 105 L CB 1.724 43.897 42.059 0.190 0.000 1.272 105 L HN 0.593 nan 8.230 nan 0.000 0.421 106 L N 3.699 125.111 121.223 0.315 0.000 2.305 106 L HA 0.533 4.872 4.340 -0.001 0.000 0.284 106 L C -0.079 176.707 176.870 -0.141 0.000 1.013 106 L CA -0.538 54.370 54.840 0.113 0.000 0.819 106 L CB 1.783 43.880 42.059 0.064 0.000 1.227 106 L HN 0.581 nan 8.230 nan 0.000 0.417 107 R N 4.276 124.461 120.500 -0.525 0.000 2.216 107 R HA 0.479 4.818 4.340 -0.001 0.000 0.332 107 R C -0.728 175.274 176.300 -0.497 0.000 1.056 107 R CA -0.536 54.931 56.100 -1.053 0.000 0.901 107 R CB 0.587 30.136 30.300 -1.252 0.000 1.039 107 R HN 0.611 nan 8.270 nan 0.000 0.456 108 L N 3.886 124.857 121.223 -0.419 0.000 2.417 108 L HA 0.201 4.540 4.340 -0.001 0.000 0.268 108 L C 1.444 178.198 176.870 -0.193 0.000 1.158 108 L CA -0.239 54.466 54.840 -0.224 0.000 0.819 108 L CB 1.147 43.110 42.059 -0.159 0.000 1.112 108 L HN 0.814 nan 8.230 nan 0.000 0.458 109 A N 2.298 125.048 122.820 -0.118 0.000 2.119 109 A HA 0.026 4.345 4.320 -0.001 0.000 0.216 109 A C 0.748 178.289 177.584 -0.071 0.000 1.152 109 A CA 0.842 52.828 52.037 -0.086 0.000 0.708 109 A CB -0.014 18.957 19.000 -0.048 0.000 0.805 109 A HN 0.841 nan 8.150 nan 0.000 0.460 110 Q N -1.101 118.656 119.800 -0.071 0.000 2.456 110 Q HA 0.495 4.834 4.340 -0.001 0.000 0.283 110 Q C -1.162 174.804 176.000 -0.057 0.000 1.084 110 Q CA -0.715 55.057 55.803 -0.052 0.000 0.801 110 Q CB 2.012 30.732 28.738 -0.030 0.000 1.434 110 Q HN 0.180 nan 8.270 nan 0.000 0.419 111 S N 1.065 116.743 115.700 -0.037 0.000 2.523 111 S HA 0.320 4.789 4.470 -0.001 0.000 0.275 111 S C 0.173 174.767 174.600 -0.010 0.000 1.281 111 S CA -0.753 57.434 58.200 -0.021 0.000 1.050 111 S CB 0.664 63.862 63.200 -0.004 0.000 0.937 111 S HN 0.442 nan 8.310 nan 0.000 0.492 112 V N 2.050 121.962 119.914 -0.004 0.000 3.133 112 V HA 0.508 4.627 4.120 -0.001 0.000 0.305 112 V C 0.266 176.367 176.094 0.012 0.000 1.084 112 V CA -0.522 61.779 62.300 0.002 0.000 1.089 112 V CB 0.558 32.382 31.823 0.002 0.000 1.073 112 V HN 0.711 nan 8.190 nan 0.000 0.477 113 T N 4.911 119.474 114.554 0.014 0.000 2.771 113 T HA 0.537 4.886 4.350 -0.001 0.000 0.291 113 T C -0.036 174.681 174.700 0.028 0.000 0.954 113 T CA -0.216 61.896 62.100 0.020 0.000 1.045 113 T CB 0.481 69.361 68.868 0.020 0.000 0.917 113 T HN 0.598 nan 8.240 nan 0.000 0.484 114 L N 4.588 125.827 121.223 0.027 0.000 2.371 114 L HA 0.498 4.837 4.340 -0.001 0.000 0.272 114 L C 0.601 177.484 176.870 0.021 0.000 1.124 114 L CA -0.535 54.322 54.840 0.028 0.000 0.816 114 L CB 0.373 42.446 42.059 0.024 0.000 1.129 114 L HN 0.806 nan 8.230 nan 0.000 0.448 115 N N -1.251 117.459 118.700 0.018 0.000 3.526 115 N HA 0.095 4.834 4.740 -0.001 0.000 0.328 115 N C 0.260 175.719 175.510 -0.086 0.000 1.601 115 N CA -0.190 52.853 53.050 -0.013 0.000 0.834 115 N CB 0.312 38.823 38.487 0.039 0.000 1.983 115 N HN 0.318 nan 8.380 nan 0.000 0.579 116 S N -1.989 113.576 115.700 -0.224 0.000 2.474 116 S HA -0.076 4.393 4.470 -0.001 0.000 0.235 116 S C 0.436 174.762 174.600 -0.455 0.000 0.997 116 S CA 0.739 58.701 58.200 -0.397 0.000 0.949 116 S CB -0.735 62.138 63.200 -0.545 0.000 0.766 116 S HN 0.538 nan 8.310 nan 0.000 0.517 117 Y N 0.663 120.951 120.300 -0.020 0.000 2.458 117 Y HA 0.498 5.048 4.550 -0.001 0.000 0.254 117 Y C 0.264 176.173 175.900 0.015 0.000 1.120 117 Y CA -0.601 57.494 58.100 -0.009 0.000 1.282 117 Y CB 0.706 39.161 38.460 -0.008 0.000 1.109 117 Y HN 0.122 nan 8.280 nan 0.000 0.526 118 V N 1.995 121.977 119.914 0.113 0.000 2.439 118 V HA 0.385 4.505 4.120 -0.001 0.000 0.277 118 V C -0.715 175.413 176.094 0.057 0.000 1.008 118 V CA -0.783 61.572 62.300 0.092 0.000 0.846 118 V CB 1.104 32.979 31.823 0.087 0.000 1.031 118 V HN -0.027 nan 8.190 nan 0.000 0.441 119 Q N 2.920 122.759 119.800 0.065 0.000 2.458 119 Q HA 0.655 4.994 4.340 -0.001 0.000 0.282 119 Q C -0.770 175.279 176.000 0.081 0.000 1.106 119 Q CA -0.823 55.014 55.803 0.056 0.000 0.814 119 Q CB 3.335 32.097 28.738 0.040 0.000 1.425 119 Q HN 0.559 nan 8.270 nan 0.000 0.437 120 L N 0.535 121.802 121.223 0.074 0.000 2.417 120 L HA 0.379 4.718 4.340 -0.001 0.000 0.268 120 L C 0.974 177.909 176.870 0.108 0.000 1.158 120 L CA -0.486 54.408 54.840 0.089 0.000 0.819 120 L CB 0.421 42.524 42.059 0.074 0.000 1.112 120 L HN 0.663 nan 8.230 nan 0.000 0.458 121 G N 1.977 110.852 108.800 0.124 0.000 2.361 121 G HA2 0.359 4.318 3.960 -0.001 0.000 0.260 121 G HA3 0.359 4.318 3.960 -0.001 0.000 0.260 121 G C -0.280 174.689 174.900 0.115 0.000 1.261 121 G CA -0.390 44.797 45.100 0.146 0.000 0.897 121 G HN 0.322 nan 8.290 nan 0.000 0.499 122 V N 4.202 124.194 119.914 0.130 0.000 2.488 122 V HA 0.216 4.335 4.120 -0.001 0.000 0.277 122 V C 0.651 176.787 176.094 0.071 0.000 1.046 122 V CA -0.245 62.112 62.300 0.095 0.000 0.986 122 V CB 0.848 32.736 31.823 0.108 0.000 0.989 122 V HN 0.494 nan 8.190 nan 0.000 0.475 123 L N 7.199 128.438 121.223 0.027 0.000 2.360 123 L HA 0.506 4.845 4.340 -0.001 0.000 0.271 123 L C -1.920 174.907 176.870 -0.072 0.000 1.057 123 L CA -1.820 53.005 54.840 -0.025 0.000 0.803 123 L CB 1.364 43.413 42.059 -0.017 0.000 1.207 123 L HN 0.458 nan 8.230 nan 0.000 0.445 124 P HA 0.087 nan 4.420 nan 0.000 0.272 124 P C -0.779 176.456 177.300 -0.108 0.000 1.240 124 P CA -0.579 62.379 63.100 -0.237 0.000 0.791 124 P CB 0.491 31.824 31.700 -0.611 0.000 0.978 125 R N 0.886 121.349 120.500 -0.062 0.000 2.590 125 R HA 0.387 4.726 4.340 -0.001 0.000 0.274 125 R C -0.022 176.253 176.300 -0.042 0.000 1.061 125 R CA -0.435 55.644 56.100 -0.036 0.000 1.081 125 R CB 0.021 30.314 30.300 -0.013 0.000 0.984 125 R HN 0.606 nan 8.270 nan 0.000 0.448 126 A N 2.516 125.317 122.820 -0.032 0.000 2.603 126 A HA 0.233 4.552 4.320 -0.001 0.000 0.235 126 A C 1.361 178.925 177.584 -0.032 0.000 1.035 126 A CA 0.910 52.928 52.037 -0.032 0.000 0.755 126 A CB -0.562 18.422 19.000 -0.025 0.000 0.954 126 A HN 1.198 nan 8.150 nan 0.000 0.511 127 G N 1.875 110.650 108.800 -0.042 0.000 2.212 127 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.266 127 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.266 127 G C 0.532 175.421 174.900 -0.019 0.000 0.978 127 G CA 0.785 45.861 45.100 -0.039 0.000 0.632 127 G HN 1.382 nan 8.290 nan 0.000 0.537 128 T N 2.264 116.815 114.554 -0.005 0.000 2.867 128 T HA 0.455 4.804 4.350 -0.001 0.000 0.297 128 T C 0.480 175.216 174.700 0.061 0.000 0.989 128 T CA 0.426 62.548 62.100 0.037 0.000 1.159 128 T CB 0.973 69.888 68.868 0.077 0.000 0.928 128 T HN 0.270 nan 8.240 nan 0.000 0.538 129 I N 4.134 124.734 120.570 0.050 0.000 2.465 129 I HA 0.340 4.509 4.170 -0.001 0.000 0.291 129 I C 0.247 176.382 176.117 0.031 0.000 1.014 129 I CA -0.772 60.553 61.300 0.042 0.000 1.093 129 I CB 1.623 39.628 38.000 0.008 0.000 1.267 129 I HN 0.482 nan 8.210 nan 0.000 0.431 130 L N 4.333 125.562 121.223 0.011 0.000 2.436 130 L HA 0.412 4.752 4.340 -0.001 0.000 0.265 130 L C 0.951 177.801 176.870 -0.033 0.000 1.168 130 L CA -0.393 54.420 54.840 -0.046 0.000 0.815 130 L CB 0.791 42.775 42.059 -0.126 0.000 1.109 130 L HN 0.693 nan 8.230 nan 0.000 0.462 131 A N 2.290 125.088 122.820 -0.038 0.000 2.425 131 A HA 0.117 4.436 4.320 -0.001 0.000 0.249 131 A C 0.152 177.716 177.584 -0.035 0.000 1.084 131 A CA -0.350 51.671 52.037 -0.027 0.000 0.781 131 A CB -0.031 18.956 19.000 -0.022 0.000 1.019 131 A HN 0.796 nan 8.150 nan 0.000 0.490 132 N N 0.951 119.635 118.700 -0.027 0.000 2.237 132 N HA -0.141 4.598 4.740 -0.001 0.000 0.245 132 N C 0.583 176.072 175.510 -0.035 0.000 1.239 132 N CA 1.690 54.720 53.050 -0.032 0.000 0.842 132 N CB -0.148 38.321 38.487 -0.029 0.000 1.089 132 N HN 0.807 nan 8.380 nan 0.000 0.454 133 N N -0.063 118.611 118.700 -0.042 0.000 2.725 133 N HA -0.227 4.512 4.740 -0.001 0.000 0.249 133 N C -1.339 174.144 175.510 -0.046 0.000 1.103 133 N CA 0.985 54.011 53.050 -0.041 0.000 0.707 133 N CB -0.945 37.534 38.487 -0.013 0.000 1.043 133 N HN 0.425 nan 8.380 nan 0.000 0.553 134 S N 0.841 116.497 115.700 -0.074 0.000 2.565 134 S HA 0.304 4.773 4.470 -0.001 0.000 0.276 134 S C -2.268 172.265 174.600 -0.113 0.000 1.326 134 S CA -0.790 57.360 58.200 -0.082 0.000 1.045 134 S CB 1.016 64.148 63.200 -0.113 0.000 0.918 134 S HN 0.147 nan 8.310 nan 0.000 0.505 135 P HA 0.284 nan 4.420 nan 0.000 0.274 135 P C -1.005 176.302 177.300 0.011 0.000 1.291 135 P CA -0.157 62.962 63.100 0.032 0.000 0.815 135 P CB -0.369 31.459 31.700 0.213 0.000 0.897 136 c N 3.951 122.418 118.600 -0.221 0.000 2.994 136 c HA 0.568 5.137 4.570 -0.001 0.000 0.304 136 c C -0.706 173.199 174.090 -0.307 0.000 1.273 136 c CA -0.501 55.751 56.329 -0.127 0.000 1.537 136 c CB 1.387 43.759 42.510 -0.230 0.000 2.001 136 c HN 0.444 nan 8.230 nan 0.000 0.471 137 Y N 0.841 121.116 120.300 -0.042 0.000 2.391 137 Y HA 0.637 5.186 4.550 -0.001 0.000 0.341 137 Y C 0.086 175.862 175.900 -0.207 0.000 0.965 137 Y CA -0.515 57.514 58.100 -0.119 0.000 1.067 137 Y CB 1.300 39.608 38.460 -0.253 0.000 1.199 137 Y HN 0.627 nan 8.280 nan 0.000 0.450 138 I N 3.706 124.267 120.570 -0.015 0.000 2.428 138 I HA 0.480 4.649 4.170 -0.001 0.000 0.296 138 I C -0.509 175.545 176.117 -0.105 0.000 0.985 138 I CA -0.177 61.104 61.300 -0.031 0.000 1.260 138 I CB 0.918 38.978 38.000 0.100 0.000 1.389 138 I HN 0.774 nan 8.210 nan 0.000 0.484 139 T N 2.817 117.268 114.554 -0.171 0.000 2.876 139 T HA 0.908 5.257 4.350 -0.001 0.000 0.289 139 T C -0.402 174.175 174.700 -0.205 0.000 1.014 139 T CA -0.645 61.292 62.100 -0.271 0.000 0.986 139 T CB 1.865 70.456 68.868 -0.460 0.000 1.021 139 T HN 1.004 nan 8.240 nan 0.000 0.458 140 G N 0.325 108.949 108.800 -0.292 0.000 2.338 140 G HA2 0.388 4.348 3.960 -0.001 0.000 0.295 140 G HA3 0.388 4.348 3.960 -0.001 0.000 0.295 140 G C -1.108 173.618 174.900 -0.290 0.000 1.461 140 G CA -0.878 44.078 45.100 -0.239 0.000 0.817 140 G HN 0.663 nan 8.290 nan 0.000 0.556 141 W N 1.208 122.443 121.300 -0.109 0.000 3.223 141 W HA 0.371 5.030 4.660 -0.001 0.000 0.389 141 W C 1.065 177.492 176.519 -0.153 0.000 1.118 141 W CA -0.014 57.200 57.345 -0.218 0.000 1.902 141 W CB 0.833 29.983 29.460 -0.515 0.000 1.094 141 W HN 0.784 nan 8.180 nan 0.000 0.666 142 G N 0.598 109.493 108.800 0.159 0.000 2.588 142 G HA2 0.345 4.304 3.960 -0.001 0.000 0.278 142 G HA3 0.345 4.304 3.960 -0.001 0.000 0.278 142 G C 0.027 174.988 174.900 0.101 0.000 1.307 142 G CA -0.812 44.383 45.100 0.158 0.000 1.016 142 G HN -0.038 nan 8.290 nan 0.000 0.503 143 L N 0.370 121.651 121.223 0.095 0.000 2.678 143 L HA -0.047 4.292 4.340 -0.001 0.000 0.285 143 L C 1.955 178.859 176.870 0.057 0.000 1.233 143 L CA 0.499 55.382 54.840 0.072 0.000 0.920 143 L CB 0.155 42.254 42.059 0.066 0.000 1.176 143 L HN 0.779 nan 8.230 nan 0.000 0.495 144 T N 0.145 114.729 114.554 0.049 0.000 3.129 144 T HA 0.160 4.509 4.350 -0.001 0.000 0.251 144 T C 0.814 175.536 174.700 0.038 0.000 1.117 144 T CA 0.130 62.255 62.100 0.040 0.000 1.034 144 T CB 0.239 69.129 68.868 0.036 0.000 0.968 144 T HN 0.596 nan 8.240 nan 0.000 0.526 148 N N 0.332 119.054 118.700 0.038 0.000 2.741 148 N HA -0.150 4.590 4.740 -0.001 0.000 0.251 148 N C 0.642 176.173 175.510 0.035 0.000 1.112 148 N CA 1.532 54.603 53.050 0.035 0.000 0.750 148 N CB -0.953 37.552 38.487 0.029 0.000 1.119 148 N HN 0.944 nan 8.380 nan 0.000 0.561 149 G N -0.260 108.563 108.800 0.039 0.000 2.582 149 G HA2 0.481 4.441 3.960 -0.001 0.000 0.232 149 G HA3 0.481 4.441 3.960 -0.001 0.000 0.232 149 G C 0.159 175.085 174.900 0.044 0.000 1.458 149 G CA -0.028 45.095 45.100 0.038 0.000 1.062 149 G HN 0.352 nan 8.290 nan 0.000 0.566 150 Q N -1.178 118.649 119.800 0.045 0.000 2.416 150 Q HA 0.619 4.958 4.340 -0.001 0.000 0.279 150 Q C -0.594 175.442 176.000 0.059 0.000 1.101 150 Q CA -0.961 54.872 55.803 0.051 0.000 0.830 150 Q CB 1.783 30.546 28.738 0.042 0.000 1.402 150 Q HN 0.356 nan 8.270 nan 0.000 0.445 151 L N 1.272 122.536 121.223 0.070 0.000 2.529 151 L HA 0.141 4.480 4.340 -0.001 0.000 0.287 151 L C 0.421 177.330 176.870 0.065 0.000 1.241 151 L CA -0.080 54.806 54.840 0.077 0.000 0.857 151 L CB 0.058 42.161 42.059 0.074 0.000 1.113 151 L HN 0.838 nan 8.230 nan 0.000 0.504 152 A N 2.628 125.496 122.820 0.081 0.000 2.425 152 A HA 0.167 4.486 4.320 -0.001 0.000 0.249 152 A C 0.823 178.477 177.584 0.117 0.000 1.084 152 A CA -0.232 51.857 52.037 0.086 0.000 0.781 152 A CB 0.582 19.624 19.000 0.070 0.000 1.019 152 A HN 0.908 nan 8.150 nan 0.000 0.490 153 Q N 0.214 120.064 119.800 0.083 0.000 2.123 153 Q HA -0.018 4.322 4.340 -0.001 0.000 0.196 153 Q C 0.760 176.848 176.000 0.146 0.000 0.958 153 Q CA 1.457 57.303 55.803 0.073 0.000 0.841 153 Q CB -0.155 28.605 28.738 0.036 0.000 0.915 153 Q HN 0.940 nan 8.270 nan 0.000 0.455 154 T N -1.317 113.292 114.554 0.092 0.000 2.929 154 T HA 0.431 4.780 4.350 -0.001 0.000 0.284 154 T C -0.159 174.445 174.700 -0.161 0.000 1.014 154 T CA -0.917 61.147 62.100 -0.060 0.000 1.051 154 T CB 1.383 70.155 68.868 -0.161 0.000 1.028 154 T HN -0.001 nan 8.240 nan 0.000 0.485 155 L N 2.590 123.536 121.223 -0.462 0.000 2.499 155 L HA 0.233 4.572 4.340 -0.001 0.000 0.273 155 L C 0.096 176.740 176.870 -0.377 0.000 1.195 155 L CA 0.657 55.019 54.840 -0.796 0.000 0.882 155 L CB 0.036 41.686 42.059 -0.682 0.000 1.133 155 L HN 0.633 nan 8.230 nan 0.000 0.483 156 Q N 4.431 124.012 119.800 -0.364 0.000 2.257 156 Q HA 0.417 4.756 4.340 -0.001 0.000 0.262 156 Q C -0.969 174.944 176.000 -0.144 0.000 0.997 156 Q CA -0.480 55.227 55.803 -0.160 0.000 0.873 156 Q CB 1.916 30.597 28.738 -0.096 0.000 1.312 156 Q HN 0.747 nan 8.270 nan 0.000 0.450 157 Q N -0.602 119.177 119.800 -0.035 0.000 2.394 157 Q HA 0.878 5.218 4.340 -0.001 0.000 0.273 157 Q C -1.611 174.472 176.000 0.138 0.000 1.089 157 Q CA -1.118 54.688 55.803 0.004 0.000 0.812 157 Q CB 2.202 30.956 28.738 0.026 0.000 1.353 157 Q HN 0.513 nan 8.270 nan 0.000 0.438 158 A N 2.039 124.973 122.820 0.189 0.000 2.422 158 A HA 0.473 4.792 4.320 -0.001 0.000 0.302 158 A C -2.024 175.655 177.584 0.157 0.000 1.041 158 A CA -0.660 51.495 52.037 0.197 0.000 0.708 158 A CB 1.211 20.269 19.000 0.097 0.000 1.257 158 A HN 0.733 nan 8.150 nan 0.000 0.414 159 Y N 2.273 122.516 120.300 -0.094 0.000 2.436 159 Y HA 0.525 5.074 4.550 -0.001 0.000 0.336 159 Y C -0.920 174.841 175.900 -0.232 0.000 1.049 159 Y CA -0.349 57.464 58.100 -0.477 0.000 1.294 159 Y CB 0.688 38.925 38.460 -0.373 0.000 1.179 159 Y HN 0.470 nan 8.280 nan 0.000 0.520 160 L N 10.199 130.963 121.223 -0.765 0.000 2.490 160 L HA 0.460 4.799 4.340 -0.001 0.000 0.256 160 L C -2.491 174.073 176.870 -0.510 0.000 1.089 160 L CA -1.968 52.605 54.840 -0.445 0.000 0.916 160 L CB 1.322 43.267 42.059 -0.191 0.000 1.188 160 L HN 0.525 nan 8.230 nan 0.000 0.476 161 P HA 0.178 nan 4.420 nan 0.000 0.269 161 P C -0.190 176.996 177.300 -0.191 0.000 1.209 161 P CA -0.217 62.665 63.100 -0.364 0.000 0.776 161 P CB 0.316 31.872 31.700 -0.240 0.000 0.876 162 T N -0.815 113.642 114.554 -0.160 0.000 2.900 162 T HA 0.288 4.637 4.350 -0.001 0.000 0.307 162 T C -0.017 174.654 174.700 -0.050 0.000 1.065 162 T CA -0.451 61.592 62.100 -0.095 0.000 1.105 162 T CB 0.062 68.870 68.868 -0.100 0.000 0.979 162 T HN 0.106 nan 8.240 nan 0.000 0.544 163 V N 3.715 123.620 119.914 -0.016 0.000 2.376 163 V HA 0.303 4.422 4.120 -0.001 0.000 0.287 163 V C -0.070 176.007 176.094 -0.028 0.000 1.015 163 V CA -1.166 61.118 62.300 -0.027 0.000 0.834 163 V CB 0.907 32.736 31.823 0.010 0.000 1.001 163 V HN 1.143 nan 8.190 nan 0.000 0.428 164 D N 2.619 122.993 120.400 -0.044 0.000 2.378 164 D HA -0.071 4.568 4.640 -0.001 0.000 0.238 164 D C 1.056 177.365 176.300 0.015 0.000 1.180 164 D CA -0.185 53.815 54.000 0.001 0.000 0.895 164 D CB 0.688 41.491 40.800 0.004 0.000 1.192 164 D HN 0.485 nan 8.370 nan 0.000 0.438 165 Y N 1.313 121.592 120.300 -0.036 0.000 2.151 165 Y HA -0.256 4.294 4.550 -0.001 0.000 0.284 165 Y C 2.407 178.289 175.900 -0.029 0.000 1.166 165 Y CA 2.541 60.629 58.100 -0.021 0.000 1.163 165 Y CB -0.653 37.801 38.460 -0.011 0.000 0.974 165 Y HN 0.513 nan 8.280 nan 0.000 0.511 166 A N 0.647 123.432 122.820 -0.059 0.000 1.873 166 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 166 A C 2.333 179.785 177.584 -0.219 0.000 1.193 166 A CA 2.482 54.439 52.037 -0.134 0.000 0.629 166 A CB -1.204 17.773 19.000 -0.038 0.000 0.826 166 A HN 0.590 nan 8.150 nan 0.000 0.447 167 I N -1.407 119.024 120.570 -0.232 0.000 2.286 167 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 167 I C 2.663 178.477 176.117 -0.505 0.000 1.104 167 I CA 1.011 62.077 61.300 -0.390 0.000 1.397 167 I CB -0.453 37.273 38.000 -0.456 0.000 1.072 167 I HN 0.537 nan 8.210 nan 0.000 0.417 168 c N 1.160 119.556 118.600 -0.340 0.000 2.425 168 c HA -0.090 4.479 4.570 -0.001 0.000 0.277 168 c C 2.357 176.445 174.090 -0.003 0.000 1.280 168 c CA 1.206 57.457 56.329 -0.130 0.000 1.744 168 c CB -1.080 41.457 42.510 0.045 0.000 1.989 168 c HN 0.570 nan 8.230 nan 0.000 0.491 169 S N 0.246 115.808 115.700 -0.230 0.000 4.120 169 S HA 0.274 4.743 4.470 -0.001 0.000 0.196 169 S C 0.781 175.313 174.600 -0.113 0.000 1.447 169 S CA 0.579 58.650 58.200 -0.215 0.000 0.939 169 S CB -0.034 62.775 63.200 -0.652 0.000 1.496 169 S HN 0.652 nan 8.310 nan 0.000 0.460 170 S N 0.219 115.961 115.700 0.069 0.000 2.409 170 S HA -0.310 4.159 4.470 -0.001 0.000 0.278 170 S C 0.728 175.251 174.600 -0.129 0.000 1.400 170 S CA 2.544 60.742 58.200 -0.004 0.000 1.598 170 S CB -1.328 61.906 63.200 0.056 0.000 2.107 170 S HN 0.841 nan 8.310 nan 0.000 0.693 171 Y N -1.411 118.830 120.300 -0.097 0.000 3.261 171 Y HA 0.309 4.859 4.550 -0.001 0.000 0.402 171 Y C 1.877 177.652 175.900 -0.209 0.000 1.018 171 Y CA 0.098 58.108 58.100 -0.150 0.000 1.583 171 Y CB -0.579 37.860 38.460 -0.036 0.000 1.391 171 Y HN 0.161 nan 8.280 nan 0.000 0.689 172 W N 0.244 121.667 121.300 0.205 0.000 3.003 172 W HA 0.261 4.920 4.660 -0.002 0.000 0.257 172 W C 1.495 178.066 176.519 0.086 0.000 1.308 172 W CA 0.932 58.356 57.345 0.131 0.000 1.529 172 W CB -0.351 29.199 29.460 0.150 0.000 1.115 172 W HN 0.692 nan 8.180 nan 0.000 0.659 173 G N 0.811 109.757 108.800 0.244 0.000 2.651 173 G HA2 -0.493 3.466 3.960 -0.001 0.000 0.315 173 G HA3 -0.493 3.466 3.960 -0.001 0.000 0.315 173 G C 1.164 176.149 174.900 0.142 0.000 1.258 173 G CA 0.912 46.096 45.100 0.139 0.000 1.002 173 G HN 0.145 nan 8.290 nan 0.000 0.551 174 S N -0.263 115.512 115.700 0.125 0.000 2.515 174 S HA 0.038 4.507 4.470 -0.001 0.000 0.231 174 S C 2.375 177.056 174.600 0.136 0.000 0.987 174 S CA 1.928 60.194 58.200 0.111 0.000 0.936 174 S CB -0.468 62.781 63.200 0.081 0.000 0.766 174 S HN 0.723 nan 8.310 nan 0.000 0.528 175 T N 0.534 115.205 114.554 0.195 0.000 2.951 175 T HA 0.095 4.444 4.350 -0.001 0.000 0.268 175 T C 0.566 175.352 174.700 0.143 0.000 1.073 175 T CA 0.493 62.691 62.100 0.163 0.000 1.134 175 T CB 0.056 69.093 68.868 0.282 0.000 0.884 175 T HN 0.178 nan 8.240 nan 0.000 0.479 176 V N 2.175 122.199 119.914 0.184 0.000 2.539 176 V HA 0.411 4.530 4.120 -0.001 0.000 0.292 176 V C -0.564 175.673 176.094 0.238 0.000 1.045 176 V CA -0.616 61.776 62.300 0.154 0.000 0.945 176 V CB 1.301 33.199 31.823 0.124 0.000 0.993 176 V HN 0.083 nan 8.190 nan 0.000 0.464 177 K N 3.691 124.215 120.400 0.206 0.000 2.295 177 K HA 0.352 4.671 4.320 -0.001 0.000 0.239 177 K C 0.727 177.363 176.600 0.060 0.000 0.991 177 K CA -0.733 55.654 56.287 0.166 0.000 0.845 177 K CB 0.893 33.402 32.500 0.014 0.000 1.197 177 K HN 0.636 nan 8.250 nan 0.000 0.441 178 N N 0.622 119.164 118.700 -0.263 0.000 2.550 178 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 178 N C 0.392 175.764 175.510 -0.230 0.000 1.110 178 N CA 0.620 53.347 53.050 -0.537 0.000 0.912 178 N CB 0.378 38.434 38.487 -0.718 0.000 0.968 178 N HN 0.509 nan 8.380 nan 0.000 0.448 179 S N -0.663 114.948 115.700 -0.149 0.000 2.650 179 S HA 0.177 4.647 4.470 -0.001 0.000 0.219 179 S C 0.766 175.359 174.600 -0.011 0.000 0.960 179 S CA -0.133 58.005 58.200 -0.105 0.000 0.925 179 S CB 0.062 63.178 63.200 -0.141 0.000 0.775 179 S HN 0.167 nan 8.310 nan 0.000 0.525 180 M N 1.013 120.611 119.600 -0.005 0.000 2.777 180 M HA 0.552 5.031 4.480 -0.001 0.000 0.307 180 M C -1.269 175.063 176.300 0.052 0.000 1.228 180 M CA -0.844 54.471 55.300 0.025 0.000 0.871 180 M CB 2.387 34.983 32.600 -0.006 0.000 1.721 180 M HN -0.096 nan 8.290 nan 0.000 0.487 181 V N 0.367 120.329 119.914 0.080 0.000 2.555 181 V HA 0.433 4.552 4.120 -0.001 0.000 0.302 181 V C -0.899 175.291 176.094 0.160 0.000 1.038 181 V CA -0.894 61.463 62.300 0.096 0.000 0.887 181 V CB 1.626 33.472 31.823 0.039 0.000 0.991 181 V HN 0.926 nan 8.190 nan 0.000 0.434 182 c N 3.749 122.424 118.600 0.125 0.000 2.355 182 c HA 0.937 5.507 4.570 -0.001 0.000 0.332 182 c C 0.560 174.746 174.090 0.161 0.000 1.255 182 c CA -0.493 55.936 56.329 0.166 0.000 1.792 182 c CB 0.381 42.991 42.510 0.167 0.000 2.300 182 c HN 1.065 nan 8.230 nan 0.000 0.515 183 A N 2.537 125.509 122.820 0.254 0.000 2.475 183 A HA 0.945 5.264 4.320 -0.001 0.000 0.301 183 A C 0.223 177.894 177.584 0.145 0.000 1.059 183 A CA 0.486 52.599 52.037 0.126 0.000 0.710 183 A CB 0.965 19.964 19.000 -0.002 0.000 1.288 183 A HN 2.354 nan 8.150 nan 0.000 0.408 184 G N 0.865 109.695 108.800 0.049 0.000 2.554 184 G HA2 0.383 4.342 3.960 -0.001 0.000 0.253 184 G HA3 0.383 4.342 3.960 -0.001 0.000 0.253 184 G C 1.435 176.390 174.900 0.092 0.000 1.172 184 G CA 1.419 46.547 45.100 0.045 0.000 0.950 184 G HN 2.857 nan 8.290 nan 0.000 0.557 185 G N -0.302 108.553 108.800 0.091 0.000 2.132 185 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.234 185 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.234 185 G C 0.823 175.735 174.900 0.020 0.000 0.989 185 G CA 1.469 46.609 45.100 0.068 0.000 0.676 185 G HN 2.223 nan 8.290 nan 0.000 0.522 186 D N 0.250 120.665 120.400 0.025 0.000 2.355 186 D HA 0.311 4.950 4.640 -0.001 0.000 0.218 186 D C 1.781 178.081 176.300 -0.001 0.000 1.004 186 D CA 0.805 54.814 54.000 0.015 0.000 0.880 186 D CB -0.708 40.109 40.800 0.029 0.000 0.911 186 D HN 1.645 nan 8.370 nan 0.000 0.528 187 G N 0.905 109.701 108.800 -0.008 0.000 2.160 187 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.244 187 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.244 187 G C 0.012 174.916 174.900 0.006 0.000 1.022 187 G CA -0.014 45.079 45.100 -0.012 0.000 0.741 187 G HN 0.479 nan 8.290 nan 0.000 0.508 188 R N 0.423 120.947 120.500 0.039 0.000 2.740 188 R HA 0.467 4.806 4.340 -0.001 0.000 0.263 188 R C 0.961 177.288 176.300 0.045 0.000 0.997 188 R CA 1.047 57.175 56.100 0.046 0.000 1.108 188 R CB 0.390 30.724 30.300 0.056 0.000 0.969 188 R HN 1.083 nan 8.270 nan 0.000 0.431 189 S N -1.145 114.583 115.700 0.048 0.000 2.655 189 S HA 0.612 5.081 4.470 -0.001 0.000 0.266 189 S C -0.321 174.306 174.600 0.046 0.000 1.149 189 S CA -0.816 57.415 58.200 0.051 0.000 0.818 189 S CB 0.805 64.035 63.200 0.050 0.000 1.130 189 S HN 0.781 nan 8.310 nan 0.000 0.476 190 G N -0.914 107.903 108.800 0.029 0.000 2.562 190 G HA2 0.598 4.557 3.960 -0.001 0.000 0.275 190 G HA3 0.598 4.557 3.960 -0.001 0.000 0.275 190 G C -0.249 174.662 174.900 0.020 0.000 1.196 190 G CA -0.160 44.946 45.100 0.010 0.000 0.908 190 G HN 1.225 nan 8.290 nan 0.000 0.524 191 c N -1.567 117.052 118.600 0.032 0.000 3.293 191 c HA 0.534 5.103 4.570 -0.001 0.000 0.362 191 c C -0.882 173.244 174.090 0.060 0.000 1.539 191 c CA -0.681 55.678 56.329 0.049 0.000 1.201 191 c CB 0.815 43.357 42.510 0.053 0.000 1.770 191 c HN 0.771 nan 8.230 nan 0.000 0.440 192 Q N 0.764 120.604 119.800 0.067 0.000 2.286 192 Q HA 0.422 4.762 4.340 -0.001 0.000 0.290 192 Q C 0.981 177.047 176.000 0.110 0.000 1.049 192 Q CA 2.096 57.942 55.803 0.071 0.000 0.923 192 Q CB 0.208 28.983 28.738 0.061 0.000 1.183 192 Q HN 1.600 nan 8.270 nan 0.000 0.383 193 G N 2.562 111.434 108.800 0.120 0.000 2.176 193 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.232 193 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.232 193 G C 0.399 175.486 174.900 0.312 0.000 0.986 193 G CA 0.168 45.406 45.100 0.231 0.000 0.643 193 G HN 0.644 nan 8.290 nan 0.000 0.522 194 D N 0.660 121.164 120.400 0.174 0.000 2.327 194 D HA 0.123 4.762 4.640 -0.001 0.000 0.205 194 D C 1.821 178.177 176.300 0.094 0.000 0.989 194 D CA 0.957 55.044 54.000 0.145 0.000 0.873 194 D CB 0.183 41.027 40.800 0.072 0.000 0.955 194 D HN 0.659 nan 8.370 nan 0.000 0.515 195 S N -0.656 115.076 115.700 0.052 0.000 2.572 195 S HA 0.388 4.857 4.470 -0.001 0.000 0.279 195 S C 1.387 176.004 174.600 0.028 0.000 1.341 195 S CA 0.306 58.514 58.200 0.013 0.000 1.043 195 S CB 1.735 64.933 63.200 -0.003 0.000 0.887 195 S HN 0.353 nan 8.310 nan 0.000 0.516 196 G N 1.823 110.632 108.800 0.015 0.000 2.279 196 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.223 196 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.223 196 G C 0.547 175.479 174.900 0.053 0.000 1.015 196 G CA 0.005 45.120 45.100 0.024 0.000 0.621 196 G HN 1.394 nan 8.290 nan 0.000 0.506 197 G N 1.323 110.166 108.800 0.071 0.000 2.653 197 G HA2 0.585 4.544 3.960 -0.001 0.000 0.265 197 G HA3 0.585 4.544 3.960 -0.001 0.000 0.265 197 G C -1.932 172.985 174.900 0.028 0.000 1.237 197 G CA -0.134 45.008 45.100 0.069 0.000 0.946 197 G HN 0.413 nan 8.290 nan 0.000 0.522 198 P HA 0.262 nan 4.420 nan 0.000 0.278 198 P C -1.021 176.059 177.300 -0.366 0.000 1.238 198 P CA -0.508 62.419 63.100 -0.289 0.000 0.794 198 P CB 1.799 33.153 31.700 -0.577 0.000 0.955 199 L N 4.177 125.158 121.223 -0.403 0.000 2.294 199 L HA 0.348 4.687 4.340 -0.001 0.000 0.283 199 L C -0.277 176.368 176.870 -0.376 0.000 1.015 199 L CA -0.439 54.103 54.840 -0.497 0.000 0.831 199 L CB 0.076 41.608 42.059 -0.879 0.000 1.217 199 L HN 0.354 nan 8.230 nan 0.000 0.420 200 H N 4.582 123.570 119.070 -0.136 0.000 2.705 200 H HA 0.325 4.880 4.556 -0.001 0.000 0.291 200 H C -0.738 174.733 175.328 0.239 0.000 1.085 200 H CA -0.459 55.628 56.048 0.064 0.000 1.357 200 H CB 0.775 30.468 29.762 -0.115 0.000 1.419 200 H HN 0.563 nan 8.280 nan 0.000 0.462 201 c N 4.453 123.264 118.600 0.352 0.000 2.351 201 c HA 0.174 4.743 4.570 -0.001 0.000 0.326 201 c C 0.594 174.768 174.090 0.141 0.000 1.272 201 c CA -0.978 55.456 56.329 0.173 0.000 1.650 201 c CB 0.833 43.193 42.510 -0.250 0.000 2.257 201 c HN 0.635 nan 8.230 nan 0.000 0.505 202 L N 4.611 125.840 121.223 0.011 0.000 2.385 202 L HA 0.521 4.860 4.340 -0.001 0.000 0.281 202 L C -0.430 176.342 176.870 -0.164 0.000 1.106 202 L CA 0.796 55.443 54.840 -0.321 0.000 0.856 202 L CB 0.167 41.970 42.059 -0.427 0.000 1.186 202 L HN 0.569 nan 8.230 nan 0.000 0.453 203 V N 5.401 125.245 119.914 -0.116 0.000 2.569 203 V HA 0.356 4.475 4.120 -0.001 0.000 0.301 203 V C 0.162 176.236 176.094 -0.034 0.000 1.044 203 V CA -0.912 61.355 62.300 -0.055 0.000 0.874 203 V CB 1.554 33.378 31.823 0.002 0.000 1.002 203 V HN 0.867 nan 8.190 nan 0.000 0.424 204 N N 3.496 122.174 118.700 -0.036 0.000 2.735 204 N HA -0.203 4.537 4.740 -0.001 0.000 0.248 204 N C 1.028 176.514 175.510 -0.041 0.000 1.083 204 N CA 0.811 53.845 53.050 -0.027 0.000 0.703 204 N CB -0.797 37.687 38.487 -0.006 0.000 1.005 204 N HN 1.538 nan 8.380 nan 0.000 0.550 205 G N -0.614 108.141 108.800 -0.074 0.000 2.155 205 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.257 205 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.257 205 G C -0.203 174.630 174.900 -0.111 0.000 0.983 205 G CA 0.758 45.803 45.100 -0.093 0.000 0.676 205 G HN 0.670 nan 8.290 nan 0.000 0.528 206 Q N -0.657 119.076 119.800 -0.110 0.000 2.337 206 Q HA 0.580 4.919 4.340 -0.001 0.000 0.270 206 Q C -0.922 175.023 176.000 -0.092 0.000 1.043 206 Q CA -1.100 54.662 55.803 -0.068 0.000 0.794 206 Q CB 1.223 29.967 28.738 0.010 0.000 1.281 206 Q HN 0.179 nan 8.270 nan 0.000 0.446 207 Y N 1.286 121.666 120.300 0.134 0.000 2.496 207 Y HA 0.395 4.945 4.550 -0.001 0.000 0.334 207 Y C 0.322 176.358 175.900 0.228 0.000 1.080 207 Y CA 0.408 58.638 58.100 0.217 0.000 1.355 207 Y CB 1.129 39.763 38.460 0.290 0.000 1.193 207 Y HN 0.626 nan 8.280 nan 0.000 0.523 208 A N 2.665 125.729 122.820 0.408 0.000 2.423 208 A HA 0.743 5.062 4.320 -0.001 0.000 0.304 208 A C -1.296 176.525 177.584 0.394 0.000 1.104 208 A CA -0.855 51.390 52.037 0.347 0.000 0.757 208 A CB 1.021 20.183 19.000 0.270 0.000 1.313 208 A HN 0.433 nan 8.150 nan 0.000 0.423 209 V N 3.039 123.085 119.914 0.220 0.000 2.356 209 V HA 0.163 4.282 4.120 -0.001 0.000 0.258 209 V C 0.816 176.932 176.094 0.036 0.000 1.065 209 V CA 0.101 62.463 62.300 0.103 0.000 0.935 209 V CB -0.615 31.232 31.823 0.039 0.000 1.061 209 V HN 1.010 nan 8.190 nan 0.000 0.484 210 H N 3.031 122.065 119.070 -0.060 0.000 2.582 210 H HA 0.255 4.811 4.556 -0.001 0.000 0.269 210 H C 1.152 176.426 175.328 -0.090 0.000 0.962 210 H CA 0.675 56.686 56.048 -0.063 0.000 1.230 210 H CB 1.430 31.145 29.762 -0.078 0.000 1.445 210 H HN 0.690 nan 8.280 nan 0.000 0.528 211 G N 0.532 109.298 108.800 -0.057 0.000 2.519 211 G HA2 0.450 4.409 3.960 -0.001 0.000 0.307 211 G HA3 0.450 4.409 3.960 -0.001 0.000 0.307 211 G C -1.258 173.680 174.900 0.064 0.000 1.266 211 G CA -0.348 44.727 45.100 -0.042 0.000 0.970 211 G HN -0.021 nan 8.290 nan 0.000 0.481 212 V N 1.407 121.420 119.914 0.165 0.000 2.350 212 V HA 0.288 4.407 4.120 -0.001 0.000 0.285 212 V C 0.414 176.613 176.094 0.175 0.000 1.014 212 V CA -0.712 61.664 62.300 0.127 0.000 0.831 212 V CB 1.093 32.927 31.823 0.019 0.000 1.000 212 V HN 0.830 nan 8.190 nan 0.000 0.433 213 T N 3.415 118.083 114.554 0.190 0.000 2.800 213 T HA 0.001 4.350 4.350 -0.001 0.000 0.283 213 T C 1.076 175.664 174.700 -0.187 0.000 0.999 213 T CA 0.933 62.931 62.100 -0.169 0.000 1.176 213 T CB 0.783 69.588 68.868 -0.105 0.000 0.973 213 T HN 0.800 nan 8.240 nan 0.000 0.519 214 S N 2.410 117.919 115.700 -0.319 0.000 2.811 214 S HA 0.487 4.956 4.470 -0.001 0.000 0.237 214 S C -0.046 174.593 174.600 0.065 0.000 1.038 214 S CA -0.328 57.814 58.200 -0.097 0.000 0.881 214 S CB 0.188 63.336 63.200 -0.086 0.000 0.815 214 S HN 0.691 nan 8.310 nan 0.000 0.582 215 F N -0.114 119.708 119.950 -0.213 0.000 2.745 215 F HA 0.740 5.267 4.527 -0.001 0.000 0.316 215 F C -0.098 175.632 175.800 -0.117 0.000 1.155 215 F CA -0.605 57.320 58.000 -0.125 0.000 0.937 215 F CB 1.211 40.158 39.000 -0.087 0.000 1.361 215 F HN 0.059 nan 8.300 nan 0.000 0.472 216 V N -1.101 119.012 119.914 0.333 0.000 5.704 216 V HA 0.584 4.703 4.120 -0.001 0.000 0.094 216 V C 0.879 177.318 176.094 0.575 0.000 0.856 216 V CA -0.256 62.277 62.300 0.388 0.000 1.342 216 V CB 0.531 32.472 31.823 0.196 0.000 2.430 216 V HN 0.878 nan 8.190 nan 0.000 0.384 217 R N -0.722 119.887 120.500 0.181 0.000 2.195 217 R HA 0.477 4.816 4.340 -0.001 0.000 0.197 217 R C 2.136 178.475 176.300 0.065 0.000 0.990 217 R CA 0.501 56.664 56.100 0.106 0.000 1.048 217 R CB 0.070 30.417 30.300 0.079 0.000 0.997 217 R HN 0.581 nan 8.270 nan 0.000 0.502 218 L N 0.178 121.427 121.223 0.043 0.000 2.450 218 L HA 0.020 4.359 4.340 -0.001 0.000 0.224 218 L C 0.851 177.733 176.870 0.020 0.000 1.149 218 L CA 0.708 55.554 54.840 0.011 0.000 0.816 218 L CB -0.181 41.862 42.059 -0.027 0.000 0.932 218 L HN 0.337 nan 8.230 nan 0.000 0.449 219 G N -2.715 106.112 108.800 0.044 0.000 2.339 219 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.381 219 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.381 219 G C -0.458 174.478 174.900 0.060 0.000 1.400 219 G CA -0.563 44.563 45.100 0.044 0.000 1.002 219 G HN -0.171 nan 8.290 nan 0.000 0.633 220 c N 0.140 118.774 118.600 0.056 0.000 2.507 220 c HA 0.507 5.076 4.570 -0.001 0.000 0.301 220 c C 0.778 174.901 174.090 0.055 0.000 1.351 220 c CA 0.682 57.050 56.329 0.064 0.000 1.650 220 c CB -2.375 40.168 42.510 0.055 0.000 1.676 220 c HN 1.299 nan 8.230 nan 0.000 0.594 221 V N -0.352 119.555 119.914 -0.012 0.000 2.387 221 V HA -0.031 4.088 4.120 -0.001 0.000 0.265 221 V C -0.006 176.032 176.094 -0.094 0.000 1.851 221 V CA -0.581 61.685 62.300 -0.058 0.000 0.746 221 V CB -0.802 30.973 31.823 -0.080 0.000 1.289 221 V HN 0.319 nan 8.190 nan 0.000 0.512 222 T N 5.950 120.442 114.554 -0.103 0.000 2.908 222 T HA 0.324 4.673 4.350 -0.001 0.000 0.301 222 T C 1.001 175.555 174.700 -0.243 0.000 1.019 222 T CA 0.679 62.700 62.100 -0.132 0.000 1.152 222 T CB 0.125 68.924 68.868 -0.115 0.000 0.966 222 T HN 0.880 nan 8.240 nan 0.000 0.540 223 R N 0.238 120.551 120.500 -0.312 0.000 3.758 223 R HA -0.143 4.197 4.340 -0.001 0.000 0.299 223 R C -0.442 175.524 176.300 -0.557 0.000 1.182 223 R CA 0.708 56.416 56.100 -0.653 0.000 0.809 223 R CB -1.018 28.690 30.300 -0.987 0.000 1.249 223 R HN 0.433 nan 8.270 nan 0.000 0.497 224 K N 0.335 120.534 120.400 -0.335 0.000 2.606 224 K HA 0.271 4.590 4.320 -0.001 0.000 0.196 224 K C -2.442 174.230 176.600 0.121 0.000 1.048 224 K CA -1.840 54.224 56.287 -0.371 0.000 1.017 224 K CB 1.445 33.631 32.500 -0.523 0.000 1.413 224 K HN -0.029 nan 8.250 nan 0.000 0.568 225 P HA -0.033 nan 4.420 nan 0.000 0.270 225 P C -0.114 177.410 177.300 0.373 0.000 1.221 225 P CA 0.093 63.407 63.100 0.358 0.000 0.788 225 P CB 0.333 32.241 31.700 0.347 0.000 0.904 226 T N 0.545 115.194 114.554 0.158 0.000 2.901 226 T HA 0.266 4.615 4.350 -0.001 0.000 0.301 226 T C 0.186 174.694 174.700 -0.321 0.000 1.012 226 T CA -0.179 61.857 62.100 -0.107 0.000 1.135 226 T CB 0.110 68.868 68.868 -0.184 0.000 0.936 226 T HN 0.063 nan 8.240 nan 0.000 0.539 227 V N 3.878 123.320 119.914 -0.787 0.000 2.581 227 V HA 0.630 4.750 4.120 -0.001 0.000 0.303 227 V C -0.737 174.769 176.094 -0.981 0.000 1.041 227 V CA -0.799 60.959 62.300 -0.903 0.000 0.907 227 V CB 1.193 32.025 31.823 -1.650 0.000 0.994 227 V HN 0.743 nan 8.190 nan 0.000 0.442 228 F N 0.284 120.021 119.950 -0.355 0.000 2.563 228 F HA 0.481 5.007 4.527 -0.001 0.000 0.316 228 F C 0.679 176.385 175.800 -0.157 0.000 1.076 228 F CA -0.799 57.074 58.000 -0.212 0.000 0.921 228 F CB 1.785 40.706 39.000 -0.131 0.000 1.209 228 F HN 0.309 nan 8.300 nan 0.000 0.462 229 T N 2.015 116.603 114.554 0.057 0.000 2.817 229 T HA 0.076 4.426 4.350 -0.001 0.000 0.295 229 T C 0.354 175.122 174.700 0.113 0.000 0.958 229 T CA -0.216 61.908 62.100 0.039 0.000 1.157 229 T CB -0.004 68.816 68.868 -0.079 0.000 0.898 229 T HN 0.442 nan 8.240 nan 0.000 0.536 230 R N 3.856 124.439 120.500 0.139 0.000 2.357 230 R HA 0.136 4.476 4.340 -0.001 0.000 0.330 230 R C 1.153 177.571 176.300 0.196 0.000 1.102 230 R CA -0.261 55.916 56.100 0.127 0.000 0.974 230 R CB -0.202 30.140 30.300 0.070 0.000 1.002 230 R HN 0.538 nan 8.270 nan 0.000 0.463 231 V N 2.845 122.839 119.914 0.134 0.000 2.324 231 V HA -0.318 3.802 4.120 -0.001 0.000 0.250 231 V C 2.112 178.284 176.094 0.131 0.000 1.060 231 V CA 2.364 64.755 62.300 0.152 0.000 1.042 231 V CB -0.486 31.359 31.823 0.037 0.000 0.650 231 V HN 0.922 nan 8.190 nan 0.000 0.450 232 S N 0.534 116.241 115.700 0.013 0.000 2.595 232 S HA 0.036 4.505 4.470 -0.001 0.000 0.235 232 S C 1.771 176.343 174.600 -0.046 0.000 0.974 232 S CA 0.935 59.115 58.200 -0.034 0.000 0.942 232 S CB -0.267 62.892 63.200 -0.068 0.000 0.766 232 S HN 0.591 nan 8.310 nan 0.000 0.536 233 A N -0.052 122.720 122.820 -0.080 0.000 2.123 233 A HA 0.326 4.645 4.320 -0.001 0.000 0.214 233 A C 1.189 178.457 177.584 -0.527 0.000 1.152 233 A CA 0.305 52.141 52.037 -0.335 0.000 0.728 233 A CB -0.406 18.255 19.000 -0.564 0.000 0.814 233 A HN 0.628 nan 8.150 nan 0.000 0.464 234 Y N -0.981 119.362 120.300 0.072 0.000 2.557 234 Y HA 0.257 4.806 4.550 -0.001 0.000 0.247 234 Y C 1.614 177.630 175.900 0.193 0.000 1.164 234 Y CA -0.924 57.284 58.100 0.180 0.000 1.218 234 Y CB 0.316 38.911 38.460 0.226 0.000 1.210 234 Y HN 0.123 nan 8.280 nan 0.000 0.529 235 I N -0.582 120.082 120.570 0.157 0.000 2.151 235 I HA -0.325 3.844 4.170 -0.001 0.000 0.243 235 I C 2.085 178.247 176.117 0.075 0.000 1.080 235 I CA 1.450 62.808 61.300 0.098 0.000 1.339 235 I CB -1.226 36.789 38.000 0.026 0.000 1.039 235 I HN 0.141 nan 8.210 nan 0.000 0.409 236 S N -0.118 115.626 115.700 0.074 0.000 2.370 236 S HA -0.246 4.224 4.470 -0.001 0.000 0.226 236 S C 1.668 176.309 174.600 0.069 0.000 1.033 236 S CA 1.517 59.746 58.200 0.048 0.000 1.011 236 S CB -0.555 62.675 63.200 0.049 0.000 0.852 236 S HN 0.606 nan 8.310 nan 0.000 0.457 237 W N 2.301 123.613 121.300 0.020 0.000 2.333 237 W HA -0.114 4.546 4.660 -0.001 0.000 0.316 237 W C 1.740 178.243 176.519 -0.026 0.000 1.215 237 W CA 1.199 58.560 57.345 0.026 0.000 1.278 237 W CB -0.568 28.998 29.460 0.177 0.000 1.154 237 W HN 0.198 nan 8.180 nan 0.000 0.486 238 I N 0.788 121.332 120.570 -0.043 0.000 2.208 238 I HA -0.393 3.776 4.170 -0.001 0.000 0.245 238 I C 1.942 177.797 176.117 -0.437 0.000 1.097 238 I CA 2.151 63.244 61.300 -0.345 0.000 1.363 238 I CB -0.858 37.094 38.000 -0.080 0.000 1.051 238 I HN 0.137 nan 8.210 nan 0.000 0.413 239 N N 0.361 118.904 118.700 -0.261 0.000 2.331 239 N HA -0.103 4.636 4.740 -0.001 0.000 0.180 239 N C 1.529 176.874 175.510 -0.276 0.000 1.019 239 N CA 0.842 53.745 53.050 -0.244 0.000 0.881 239 N CB -0.124 38.282 38.487 -0.136 0.000 0.972 239 N HN 0.404 nan 8.380 nan 0.000 0.435 240 N N 0.190 118.720 118.700 -0.284 0.000 2.106 240 N HA -0.095 4.644 4.740 -0.001 0.000 0.188 240 N C 1.636 176.931 175.510 -0.359 0.000 1.029 240 N CA 0.795 53.686 53.050 -0.266 0.000 0.848 240 N CB 0.121 38.481 38.487 -0.213 0.000 1.007 240 N HN -0.042 nan 8.380 nan 0.000 0.423 241 V N 1.659 121.223 119.914 -0.585 0.000 2.343 241 V HA -0.216 3.903 4.120 -0.001 0.000 0.247 241 V C 2.062 177.802 176.094 -0.590 0.000 1.051 241 V CA 1.471 63.401 62.300 -0.618 0.000 1.036 241 V CB -0.506 30.776 31.823 -0.902 0.000 0.654 241 V HN 0.322 nan 8.190 nan 0.000 0.451 242 I N 0.519 120.646 120.570 -0.739 0.000 2.252 242 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 242 I C 2.693 178.608 176.117 -0.336 0.000 1.102 242 I CA 1.312 62.125 61.300 -0.813 0.000 1.385 242 I CB -0.645 36.804 38.000 -0.919 0.000 1.064 242 I HN 0.285 nan 8.210 nan 0.000 0.414 243 A N 0.648 123.310 122.820 -0.264 0.000 1.986 243 A HA -0.217 4.103 4.320 -0.001 0.000 0.220 243 A C 2.231 179.765 177.584 -0.084 0.000 1.171 243 A CA 2.287 54.241 52.037 -0.139 0.000 0.640 243 A CB -0.564 18.360 19.000 -0.127 0.000 0.811 243 A HN 0.543 nan 8.150 nan 0.000 0.451 244 S N -1.876 113.760 115.700 -0.106 0.000 2.593 244 S HA 0.311 4.780 4.470 -0.001 0.000 0.236 244 S C 0.177 174.778 174.600 0.002 0.000 0.991 244 S CA -0.639 57.529 58.200 -0.054 0.000 0.963 244 S CB -0.169 62.984 63.200 -0.078 0.000 0.865 244 S HN 0.546 nan 8.310 nan 0.000 0.488 245 N N 0.000 118.731 118.700 0.052 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.169 53.050 0.199 0.000 0.885 245 N CB 0.000 38.704 38.487 0.362 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667