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 2pqj_1_B DATA FIRST_RESID 21 DATA SEQUENCE MKFTEIFPVE DANYPYSAFI ASVRKDVIKH CTDHKGIFQP VLPPEKKVPE DATA SEQUENCE LWLYTELKTR TSSITLAIRM DNLYLVGFRT PGGVWWEFGK DGDTHLLGDN DATA SEQUENCE PRWLGFGGRY QDLIGNKGLE TVTMGRAEMT RAVNDLAKKK KXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XADTKSKLVK LVVMVCEGLR FNTVSRTVDA DATA SEQUENCE GFNSQHGVTL TVTQGKQVQK WDRISKAAFE WADHPTAVIP DMQKLGIKDK DATA SEQUENCE NEAARIVALV KN 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.466 176.300 0.277 0.000 1.140 21 M CA 0.000 55.455 55.300 0.258 0.000 0.988 21 M CB 0.000 32.754 32.600 0.257 0.000 1.302 22 K N 0.399 120.907 120.400 0.179 0.000 2.110 22 K HA 0.805 5.130 4.320 0.007 0.000 0.263 22 K C -0.941 175.793 176.600 0.223 0.000 0.975 22 K CA -0.147 56.284 56.287 0.239 0.000 0.895 22 K CB 1.171 33.787 32.500 0.193 0.000 1.060 22 K HN 0.149 nan 8.250 nan 0.000 0.448 23 F N 1.692 121.790 119.950 0.246 0.000 2.334 23 F HA 0.267 4.797 4.527 0.006 0.000 0.367 23 F C 1.212 177.138 175.800 0.211 0.000 1.115 23 F CA -0.191 57.967 58.000 0.263 0.000 1.116 23 F CB 1.835 40.957 39.000 0.203 0.000 1.230 23 F HN 0.623 nan 8.300 nan 0.000 0.484 24 T N 3.492 118.209 114.554 0.272 0.000 2.937 24 T HA -0.052 4.302 4.350 0.007 0.000 0.316 24 T C 0.157 175.047 174.700 0.315 0.000 1.079 24 T CA -0.276 61.970 62.100 0.243 0.000 1.131 24 T CB 0.120 69.118 68.868 0.216 0.000 1.000 24 T HN 0.713 nan 8.240 nan 0.000 0.549 25 E N 4.973 125.339 120.200 0.277 0.000 2.414 25 E HA 0.059 4.413 4.350 0.007 0.000 0.263 25 E C 0.336 177.148 176.600 0.353 0.000 1.000 25 E CA -0.577 55.999 56.400 0.293 0.000 0.914 25 E CB 0.367 30.228 29.700 0.268 0.000 0.948 25 E HN 0.497 nan 8.360 nan 0.000 0.444 26 I N 3.264 124.012 120.570 0.297 0.000 3.245 26 I HA -0.128 4.046 4.170 0.007 0.000 0.290 26 I C 0.336 176.603 176.117 0.251 0.000 1.269 26 I CA 0.914 62.364 61.300 0.251 0.000 1.383 26 I CB -0.106 37.996 38.000 0.171 0.000 1.337 26 I HN 0.642 nan 8.210 nan 0.000 0.599 27 F N 5.468 125.335 119.950 -0.139 0.000 2.577 27 F HA 0.363 4.894 4.527 0.005 0.000 0.344 27 F C -2.311 173.290 175.800 -0.332 0.000 1.145 27 F CA -2.182 55.555 58.000 -0.438 0.000 0.996 27 F CB 1.705 40.216 39.000 -0.815 0.000 1.248 27 F HN 0.152 nan 8.300 nan 0.000 0.447 28 P HA 0.058 nan 4.420 nan 0.000 0.268 28 P C 0.761 177.606 177.300 -0.760 0.000 1.541 28 P CA 0.136 62.966 63.100 -0.450 0.000 1.093 28 P CB 0.882 32.464 31.700 -0.197 0.000 1.551 29 V N 3.500 122.986 119.914 -0.713 0.000 2.255 29 V HA -0.260 3.864 4.120 0.007 0.000 0.247 29 V C 1.920 177.818 176.094 -0.327 0.000 1.051 29 V CA 1.829 63.743 62.300 -0.644 0.000 1.018 29 V CB -0.985 30.626 31.823 -0.353 0.000 0.641 29 V HN 0.480 nan 8.190 nan 0.000 0.445 30 E N -0.115 119.955 120.200 -0.217 0.000 2.478 30 E HA -0.094 4.260 4.350 0.007 0.000 0.198 30 E C 0.585 177.135 176.600 -0.084 0.000 1.046 30 E CA 0.101 56.425 56.400 -0.127 0.000 0.870 30 E CB -0.062 29.579 29.700 -0.098 0.000 0.818 30 E HN 0.505 nan 8.360 nan 0.000 0.527 31 D N 0.351 120.686 120.400 -0.107 0.000 2.352 31 D HA 0.124 4.768 4.640 0.007 0.000 0.245 31 D C 0.610 176.940 176.300 0.051 0.000 1.224 31 D CA -0.085 53.901 54.000 -0.023 0.000 0.879 31 D CB 1.248 42.043 40.800 -0.010 0.000 1.057 31 D HN 0.011 nan 8.370 nan 0.000 0.491 32 A N 4.651 127.516 122.820 0.074 0.000 2.066 32 A HA -0.147 4.177 4.320 0.007 0.000 0.218 32 A C 1.694 179.371 177.584 0.155 0.000 1.157 32 A CA 0.549 52.660 52.037 0.124 0.000 0.670 32 A CB -0.122 18.932 19.000 0.090 0.000 0.804 32 A HN 0.560 nan 8.150 nan 0.000 0.453 33 N N -1.301 117.481 118.700 0.137 0.000 2.609 33 N HA -0.050 4.694 4.740 0.007 0.000 0.190 33 N C -0.667 174.958 175.510 0.193 0.000 1.157 33 N CA 0.626 53.756 53.050 0.133 0.000 0.918 33 N CB -0.144 38.401 38.487 0.097 0.000 0.978 33 N HN 0.543 nan 8.380 nan 0.000 0.448 34 Y N 2.261 122.622 120.300 0.102 0.000 2.331 34 Y HA 0.393 4.947 4.550 0.007 0.000 0.334 34 Y C -2.475 173.557 175.900 0.218 0.000 0.960 34 Y CA -3.148 55.043 58.100 0.153 0.000 1.130 34 Y CB 1.539 40.092 38.460 0.154 0.000 1.164 34 Y HN -0.068 nan 8.280 nan 0.000 0.458 35 P HA 0.070 nan 4.420 nan 0.000 0.281 35 P C 0.139 177.663 177.300 0.373 0.000 1.249 35 P CA -0.193 63.135 63.100 0.379 0.000 0.810 35 P CB 1.528 33.344 31.700 0.194 0.000 1.008 36 Y N 2.480 122.681 120.300 -0.164 0.000 2.181 36 Y HA -0.252 4.301 4.550 0.005 0.000 0.288 36 Y C 2.445 178.247 175.900 -0.163 0.000 1.146 36 Y CA 2.656 60.477 58.100 -0.465 0.000 1.164 36 Y CB -0.861 36.892 38.460 -1.179 0.000 0.982 36 Y HN 0.411 nan 8.280 nan 0.000 0.515 37 S N 0.759 116.357 115.700 -0.169 0.000 2.359 37 S HA -0.274 4.200 4.470 0.007 0.000 0.224 37 S C 2.318 176.812 174.600 -0.176 0.000 1.035 37 S CA 1.286 59.363 58.200 -0.204 0.000 1.018 37 S CB -1.429 61.752 63.200 -0.032 0.000 0.876 37 S HN 0.583 nan 8.310 nan 0.000 0.448 38 A N 1.369 124.177 122.820 -0.019 0.000 1.948 38 A HA -0.042 4.282 4.320 0.007 0.000 0.220 38 A C 1.969 179.602 177.584 0.082 0.000 1.177 38 A CA 1.805 53.864 52.037 0.038 0.000 0.636 38 A CB -1.138 17.894 19.000 0.054 0.000 0.815 38 A HN 0.604 nan 8.150 nan 0.000 0.449 39 F N 0.886 120.768 119.950 -0.114 0.000 2.051 39 F HA -0.152 4.379 4.527 0.006 0.000 0.296 39 F C 2.005 177.586 175.800 -0.365 0.000 1.122 39 F CA 1.401 59.187 58.000 -0.358 0.000 1.201 39 F CB -0.361 37.966 39.000 -1.121 0.000 0.978 39 F HN 0.145 nan 8.300 nan 0.000 0.472 40 I N 1.165 121.259 120.570 -0.792 0.000 2.127 40 I HA -0.293 3.881 4.170 0.007 0.000 0.241 40 I C 2.805 178.653 176.117 -0.449 0.000 1.075 40 I CA 1.541 62.400 61.300 -0.735 0.000 1.334 40 I CB -2.215 35.417 38.000 -0.613 0.000 1.040 40 I HN 0.271 nan 8.210 nan 0.000 0.405 41 A N 0.169 122.807 122.820 -0.302 0.000 1.873 41 A HA -0.295 4.029 4.320 0.007 0.000 0.218 41 A C 2.665 180.154 177.584 -0.159 0.000 1.193 41 A CA 2.728 54.657 52.037 -0.179 0.000 0.629 41 A CB -1.093 17.836 19.000 -0.118 0.000 0.826 41 A HN 0.448 nan 8.150 nan 0.000 0.447 42 S N -0.956 114.650 115.700 -0.157 0.000 2.348 42 S HA -0.126 4.348 4.470 0.007 0.000 0.221 42 S C 1.936 176.455 174.600 -0.135 0.000 1.033 42 S CA 1.620 59.761 58.200 -0.097 0.000 1.010 42 S CB -0.581 62.607 63.200 -0.020 0.000 0.891 42 S HN 0.324 nan 8.310 nan 0.000 0.442 43 V N 2.491 122.236 119.914 -0.281 0.000 2.332 43 V HA -0.189 3.935 4.120 0.007 0.000 0.248 43 V C 2.678 178.662 176.094 -0.183 0.000 1.055 43 V CA 2.089 64.221 62.300 -0.281 0.000 1.038 43 V CB -0.805 30.682 31.823 -0.560 0.000 0.651 43 V HN 0.434 nan 8.190 nan 0.000 0.450 44 R N -0.019 120.361 120.500 -0.200 0.000 2.080 44 R HA -0.221 4.123 4.340 0.007 0.000 0.236 44 R C 2.467 178.731 176.300 -0.060 0.000 1.137 44 R CA 1.869 57.897 56.100 -0.119 0.000 0.943 44 R CB -0.436 29.795 30.300 -0.115 0.000 0.846 44 R HN 0.429 nan 8.270 nan 0.000 0.431 45 K N 0.452 120.817 120.400 -0.059 0.000 2.077 45 K HA -0.221 4.103 4.320 0.007 0.000 0.213 45 K C 1.679 178.281 176.600 0.003 0.000 1.051 45 K CA 2.113 58.385 56.287 -0.025 0.000 0.929 45 K CB -0.089 32.396 32.500 -0.025 0.000 0.715 45 K HN 0.127 nan 8.250 nan 0.000 0.451 46 D N -0.392 120.014 120.400 0.010 0.000 2.144 46 D HA -0.115 4.530 4.640 0.007 0.000 0.200 46 D C 1.882 178.250 176.300 0.114 0.000 0.978 46 D CA 0.830 54.868 54.000 0.064 0.000 0.833 46 D CB -0.135 40.706 40.800 0.067 0.000 0.961 46 D HN -0.016 nan 8.370 nan 0.000 0.470 47 V N 1.421 121.370 119.914 0.059 0.000 2.261 47 V HA -0.206 3.918 4.120 0.007 0.000 0.246 47 V C 2.472 178.634 176.094 0.114 0.000 1.047 47 V CA 1.087 63.435 62.300 0.079 0.000 1.015 47 V CB -0.376 31.451 31.823 0.006 0.000 0.642 47 V HN 0.224 nan 8.190 nan 0.000 0.446 48 I N -0.153 120.452 120.570 0.058 0.000 2.657 48 I HA -0.267 3.907 4.170 0.007 0.000 0.261 48 I C 2.209 178.345 176.117 0.033 0.000 1.212 48 I CA 1.428 62.756 61.300 0.047 0.000 1.453 48 I CB -0.587 37.426 38.000 0.022 0.000 1.092 48 I HN 0.361 nan 8.210 nan 0.000 0.452 49 K N -0.128 120.278 120.400 0.009 0.000 2.439 49 K HA -0.070 4.254 4.320 0.007 0.000 0.197 49 K C 1.084 177.537 176.600 -0.245 0.000 1.041 49 K CA 0.744 56.961 56.287 -0.117 0.000 0.970 49 K CB -0.041 32.354 32.500 -0.174 0.000 0.773 49 K HN 0.504 nan 8.250 nan 0.000 0.479 50 H N -1.206 117.878 119.070 0.023 0.000 2.674 50 H HA 0.173 4.733 4.556 0.007 0.000 0.274 50 H C 0.057 175.404 175.328 0.033 0.000 1.121 50 H CA -0.395 55.668 56.048 0.025 0.000 1.132 50 H CB 0.302 30.074 29.762 0.017 0.000 1.606 50 H HN 0.074 nan 8.280 nan 0.000 0.558 51 C N 1.448 120.817 119.300 0.115 0.000 2.349 51 C HA 0.549 5.013 4.460 0.007 0.000 0.361 51 C C 1.039 176.085 174.990 0.094 0.000 1.189 51 C CA -0.580 58.502 59.018 0.106 0.000 2.155 51 C CB 1.658 29.453 27.740 0.092 0.000 2.336 51 C HN 0.513 nan 8.230 nan 0.000 0.540 52 T N -1.960 112.674 114.554 0.134 0.000 2.908 52 T HA 0.492 4.846 4.350 0.007 0.000 0.290 52 T C -1.127 173.678 174.700 0.174 0.000 1.034 52 T CA -0.453 61.724 62.100 0.130 0.000 1.010 52 T CB 1.455 70.403 68.868 0.132 0.000 1.068 52 T HN 0.704 nan 8.240 nan 0.000 0.481 53 D N -0.114 120.333 120.400 0.078 0.000 2.308 53 D HA 0.281 4.925 4.640 0.007 0.000 0.251 53 D C -0.963 175.342 176.300 0.008 0.000 1.127 53 D CA -0.044 53.992 54.000 0.059 0.000 0.876 53 D CB 0.406 41.211 40.800 0.009 0.000 1.176 53 D HN 0.610 nan 8.370 nan 0.000 0.446 54 H N 2.019 121.037 119.070 -0.086 0.000 2.646 54 H HA 0.237 4.797 4.556 0.007 0.000 0.328 54 H C -0.480 174.753 175.328 -0.159 0.000 0.998 54 H CA -0.836 55.119 56.048 -0.155 0.000 1.225 54 H CB 1.178 30.765 29.762 -0.292 0.000 1.457 54 H HN 0.286 nan 8.280 nan 0.000 0.505 55 K N 2.021 122.375 120.400 -0.078 0.000 2.441 55 K HA 0.029 4.353 4.320 0.007 0.000 0.273 55 K C 0.832 177.372 176.600 -0.099 0.000 1.090 55 K CA 1.436 57.680 56.287 -0.071 0.000 1.158 55 K CB -0.208 32.250 32.500 -0.070 0.000 0.847 55 K HN 1.061 nan 8.250 nan 0.000 0.483 56 G N 3.562 112.295 108.800 -0.112 0.000 2.194 56 G HA2 -0.208 3.756 3.960 0.007 0.000 0.236 56 G HA3 -0.208 3.756 3.960 0.007 0.000 0.236 56 G C 0.088 174.796 174.900 -0.320 0.000 0.987 56 G CA 0.025 45.009 45.100 -0.193 0.000 0.635 56 G HN 0.557 nan 8.290 nan 0.000 0.520 57 I N 0.358 120.780 120.570 -0.247 0.000 2.412 57 I HA 0.456 4.631 4.170 0.007 0.000 0.296 57 I C 1.129 177.175 176.117 -0.118 0.000 0.987 57 I CA -0.875 60.274 61.300 -0.251 0.000 1.180 57 I CB 1.305 39.181 38.000 -0.207 0.000 1.340 57 I HN -0.033 nan 8.210 nan 0.000 0.455 58 F N 1.840 121.794 119.950 0.007 0.000 2.416 58 F HA -0.012 4.520 4.527 0.008 0.000 0.296 58 F C 0.864 176.672 175.800 0.013 0.000 1.099 58 F CA 0.036 58.040 58.000 0.006 0.000 1.427 58 F CB 0.339 39.341 39.000 0.003 0.000 1.079 58 F HN 0.494 nan 8.300 nan 0.000 0.536 59 Q N 0.323 120.240 119.800 0.195 0.000 2.222 59 Q HA 0.312 4.656 4.340 0.007 0.000 0.252 59 Q C -2.440 173.615 176.000 0.092 0.000 0.926 59 Q CA -2.225 53.656 55.803 0.130 0.000 0.899 59 Q CB 0.173 28.982 28.738 0.119 0.000 1.250 59 Q HN -0.167 nan 8.270 nan 0.000 0.441 60 P HA -0.034 nan 4.420 nan 0.000 0.267 60 P C -0.992 176.353 177.300 0.075 0.000 1.200 60 P CA -0.005 63.141 63.100 0.077 0.000 0.772 60 P CB 0.502 32.242 31.700 0.067 0.000 0.855 61 V N 4.883 124.843 119.914 0.077 0.000 2.350 61 V HA 0.168 4.292 4.120 0.007 0.000 0.276 61 V C 0.562 176.702 176.094 0.077 0.000 1.028 61 V CA -0.455 61.867 62.300 0.038 0.000 0.860 61 V CB 0.547 32.302 31.823 -0.114 0.000 0.990 61 V HN 0.391 nan 8.190 nan 0.000 0.453 62 L N 7.248 128.518 121.223 0.077 0.000 2.461 62 L HA 0.224 4.568 4.340 0.007 0.000 0.272 62 L C -1.929 174.978 176.870 0.062 0.000 1.197 62 L CA -1.391 53.498 54.840 0.083 0.000 0.836 62 L CB 0.141 42.269 42.059 0.114 0.000 1.105 62 L HN 0.410 nan 8.230 nan 0.000 0.477 63 P HA -0.053 nan 4.420 nan 0.000 0.268 63 P C -2.378 174.927 177.300 0.010 0.000 1.189 63 P CA -0.486 62.637 63.100 0.038 0.000 0.771 63 P CB -0.228 31.474 31.700 0.004 0.000 0.822 64 P HA 0.108 nan 4.420 nan 0.000 0.274 64 P C -0.465 176.809 177.300 -0.044 0.000 1.246 64 P CA -0.147 62.943 63.100 -0.016 0.000 0.795 64 P CB 0.671 32.375 31.700 0.006 0.000 1.006 65 E N 1.219 121.381 120.200 -0.063 0.000 2.338 65 E HA 0.136 4.490 4.350 0.007 0.000 0.272 65 E C -0.479 176.082 176.600 -0.064 0.000 1.029 65 E CA -0.252 56.102 56.400 -0.077 0.000 0.872 65 E CB 0.399 30.046 29.700 -0.088 0.000 1.015 65 E HN 0.244 nan 8.360 nan 0.000 0.417 66 K N 2.691 123.049 120.400 -0.070 0.000 2.378 66 K HA 0.222 4.546 4.320 0.007 0.000 0.252 66 K C 0.675 177.247 176.600 -0.046 0.000 0.931 66 K CA -0.244 56.015 56.287 -0.047 0.000 0.794 66 K CB 1.730 34.208 32.500 -0.036 0.000 1.181 66 K HN 0.444 nan 8.250 nan 0.000 0.425 67 K N 1.041 121.425 120.400 -0.027 0.000 2.160 67 K HA -0.058 4.266 4.320 0.007 0.000 0.206 67 K C 0.750 177.354 176.600 0.006 0.000 1.047 67 K CA 1.615 57.892 56.287 -0.015 0.000 0.930 67 K CB -0.295 32.203 32.500 -0.003 0.000 0.720 67 K HN 0.327 nan 8.250 nan 0.000 0.450 68 V N 2.845 122.768 119.914 0.015 0.000 2.304 68 V HA 0.240 4.364 4.120 0.007 0.000 0.278 68 V C -2.588 173.523 176.094 0.029 0.000 1.018 68 V CA -2.161 60.172 62.300 0.055 0.000 0.814 68 V CB 1.284 33.147 31.823 0.067 0.000 1.021 68 V HN 0.321 nan 8.190 nan 0.000 0.440 69 P HA 0.246 nan 4.420 nan 0.000 0.267 69 P C 0.533 177.800 177.300 -0.055 0.000 1.205 69 P CA 0.411 63.410 63.100 -0.169 0.000 0.765 69 P CB 1.231 32.618 31.700 -0.521 0.000 0.828 70 E N 3.931 124.081 120.200 -0.085 0.000 2.166 70 E HA 0.086 4.440 4.350 0.007 0.000 0.192 70 E C 0.895 177.495 176.600 0.001 0.000 0.967 70 E CA 0.492 56.904 56.400 0.019 0.000 0.840 70 E CB -0.149 nan 29.700 nan 0.000 0.795 70 E HN 0.512 nan 8.360 nan 0.000 0.470 71 L N 0.481 121.591 121.223 -0.188 0.000 2.272 71 L HA 0.579 4.924 4.340 0.007 0.000 0.289 71 L C -0.905 175.736 176.870 -0.382 0.000 1.032 71 L CA -0.863 53.842 54.840 -0.225 0.000 0.810 71 L CB 1.177 43.049 42.059 -0.311 0.000 1.205 71 L HN 0.398 nan 8.230 nan 0.000 0.422 72 W N 3.589 124.731 121.300 -0.264 0.000 2.719 72 W HA 0.625 5.289 4.660 0.006 0.000 0.352 72 W C -0.855 175.347 176.519 -0.528 0.000 1.085 72 W CA -0.555 56.534 57.345 -0.426 0.000 1.187 72 W CB 1.559 30.655 29.460 -0.607 0.000 1.417 72 W HN 0.134 nan 8.180 nan 0.000 0.557 73 L N 2.350 123.379 121.223 -0.324 0.000 2.349 73 L HA 0.448 4.792 4.340 0.007 0.000 0.278 73 L C -1.555 175.051 176.870 -0.440 0.000 0.996 73 L CA -0.895 53.776 54.840 -0.283 0.000 0.825 73 L CB 0.618 42.601 42.059 -0.126 0.000 1.243 73 L HN 0.341 nan 8.230 nan 0.000 0.412 74 Y N 2.292 122.509 120.300 -0.140 0.000 2.464 74 Y HA 0.439 4.993 4.550 0.007 0.000 0.326 74 Y C 0.271 176.144 175.900 -0.046 0.000 0.969 74 Y CA -0.884 57.076 58.100 -0.233 0.000 1.270 74 Y CB 1.600 39.486 38.460 -0.956 0.000 1.103 74 Y HN 0.534 nan 8.280 nan 0.000 0.491 75 T N 0.004 114.708 114.554 0.250 0.000 2.788 75 T HA 0.320 4.674 4.350 0.007 0.000 0.296 75 T C -0.580 174.306 174.700 0.311 0.000 1.009 75 T CA -0.895 61.395 62.100 0.315 0.000 0.949 75 T CB 1.140 70.233 68.868 0.374 0.000 0.946 75 T HN 0.638 nan 8.240 nan 0.000 0.453 76 E N 3.852 124.234 120.200 0.303 0.000 2.229 76 E HA 0.377 4.731 4.350 0.007 0.000 0.283 76 E C -0.817 175.878 176.600 0.158 0.000 1.030 76 E CA -0.689 55.849 56.400 0.230 0.000 0.836 76 E CB 0.593 30.430 29.700 0.228 0.000 1.068 76 E HN 0.679 nan 8.360 nan 0.000 0.401 77 L N 6.121 127.409 121.223 0.108 0.000 2.277 77 L HA 0.374 4.718 4.340 0.007 0.000 0.284 77 L C -0.052 176.816 176.870 -0.002 0.000 1.028 77 L CA -0.564 54.302 54.840 0.043 0.000 0.835 77 L CB 0.943 43.034 42.059 0.054 0.000 1.215 77 L HN 0.426 nan 8.230 nan 0.000 0.425 78 K N 2.805 123.173 120.400 -0.052 0.000 2.270 78 K HA 0.686 5.010 4.320 0.007 0.000 0.255 78 K C -0.493 176.036 176.600 -0.117 0.000 0.936 78 K CA -0.386 55.864 56.287 -0.061 0.000 0.809 78 K CB 2.252 34.735 32.500 -0.029 0.000 1.131 78 K HN 0.562 nan 8.250 nan 0.000 0.427 79 T N -0.093 114.408 114.554 -0.090 0.000 2.844 79 T HA 0.369 4.723 4.350 0.007 0.000 0.274 79 T C 1.027 175.685 174.700 -0.070 0.000 0.991 79 T CA -0.895 61.145 62.100 -0.099 0.000 0.983 79 T CB 1.100 69.915 68.868 -0.088 0.000 1.310 79 T HN 0.667 nan 8.240 nan 0.000 0.596 80 R N 0.068 120.530 120.500 -0.064 0.000 2.280 80 R HA 0.040 4.384 4.340 0.007 0.000 0.207 80 R C 1.816 178.094 176.300 -0.035 0.000 1.043 80 R CA 1.471 57.544 56.100 -0.045 0.000 1.006 80 R CB -0.368 29.907 30.300 -0.041 0.000 0.885 80 R HN 0.904 nan 8.270 nan 0.000 0.467 81 T N -5.199 109.332 114.554 -0.038 0.000 2.975 81 T HA 0.287 4.641 4.350 0.007 0.000 0.261 81 T C 0.713 175.397 174.700 -0.026 0.000 0.984 81 T CA -0.306 61.776 62.100 -0.030 0.000 0.911 81 T CB 0.771 69.621 68.868 -0.030 0.000 1.127 81 T HN -0.062 nan 8.240 nan 0.000 0.514 82 S N -0.054 115.628 115.700 -0.030 0.000 2.862 82 S HA 0.783 5.257 4.470 0.007 0.000 0.300 82 S C -1.836 172.751 174.600 -0.023 0.000 1.240 82 S CA -0.056 58.130 58.200 -0.022 0.000 1.025 82 S CB 1.352 64.541 63.200 -0.019 0.000 1.340 82 S HN 1.159 nan 8.310 nan 0.000 0.544 83 S N 0.035 115.727 115.700 -0.012 0.000 2.686 83 S HA 0.610 5.084 4.470 0.007 0.000 0.273 83 S C -1.844 172.767 174.600 0.018 0.000 1.060 83 S CA -0.819 57.379 58.200 -0.002 0.000 0.845 83 S CB 0.046 63.250 63.200 0.006 0.000 1.086 83 S HN 1.340 nan 8.310 nan 0.000 0.461 84 I N -1.486 119.109 120.570 0.041 0.000 2.894 84 I HA 0.824 4.998 4.170 0.007 0.000 0.302 84 I C -1.119 175.062 176.117 0.105 0.000 1.188 84 I CA -0.862 60.486 61.300 0.079 0.000 1.014 84 I CB 2.345 40.427 38.000 0.137 0.000 1.242 84 I HN 0.595 nan 8.210 nan 0.000 0.430 85 T N 5.507 120.108 114.554 0.078 0.000 2.779 85 T HA 0.587 4.941 4.350 0.007 0.000 0.280 85 T C -0.184 174.700 174.700 0.305 0.000 0.987 85 T CA -0.471 61.738 62.100 0.181 0.000 0.966 85 T CB 1.154 70.135 68.868 0.189 0.000 0.933 85 T HN 0.379 nan 8.240 nan 0.000 0.442 86 L N 2.443 123.889 121.223 0.371 0.000 2.292 86 L HA 0.682 5.026 4.340 0.007 0.000 0.284 86 L C 0.524 177.678 176.870 0.474 0.000 1.065 86 L CA -1.027 54.067 54.840 0.424 0.000 0.806 86 L CB 0.774 43.024 42.059 0.317 0.000 1.175 86 L HN 0.649 nan 8.230 nan 0.000 0.431 87 A N 5.844 128.977 122.820 0.522 0.000 2.253 87 A HA 0.738 5.062 4.320 0.007 0.000 0.316 87 A C -0.422 177.387 177.584 0.376 0.000 1.327 87 A CA -0.336 51.929 52.037 0.379 0.000 0.917 87 A CB 0.031 19.167 19.000 0.226 0.000 1.162 87 A HN 0.673 nan 8.150 nan 0.000 0.535 88 I N 3.299 124.014 120.570 0.242 0.000 2.436 88 I HA 0.371 4.545 4.170 0.007 0.000 0.289 88 I C 0.421 176.520 176.117 -0.030 0.000 1.010 88 I CA -0.779 60.615 61.300 0.157 0.000 1.098 88 I CB 1.942 39.989 38.000 0.079 0.000 1.266 88 I HN 0.818 nan 8.210 nan 0.000 0.434 89 R N 5.823 126.189 120.500 -0.223 0.000 2.298 89 R HA 0.409 4.753 4.340 0.007 0.000 0.310 89 R C 0.202 176.320 176.300 -0.303 0.000 1.068 89 R CA -0.527 55.200 56.100 -0.622 0.000 0.957 89 R CB 1.204 31.063 30.300 -0.734 0.000 1.003 89 R HN 0.707 nan 8.270 nan 0.000 0.454 90 M N 1.937 121.344 119.600 -0.321 0.000 2.132 90 M HA -0.186 4.298 4.480 0.007 0.000 0.263 90 M C 1.169 177.413 176.300 -0.093 0.000 1.065 90 M CA 2.029 57.225 55.300 -0.172 0.000 1.122 90 M CB -0.283 32.207 32.600 -0.183 0.000 1.365 90 M HN 0.832 nan 8.290 nan 0.000 0.411 91 D N 0.827 121.142 120.400 -0.141 0.000 2.191 91 D HA -0.237 4.407 4.640 0.007 0.000 0.195 91 D C 0.586 176.916 176.300 0.051 0.000 1.003 91 D CA 2.092 56.054 54.000 -0.064 0.000 0.867 91 D CB -1.004 39.725 40.800 -0.119 0.000 0.926 91 D HN 0.553 nan 8.370 nan 0.000 0.450 92 N N -0.834 117.920 118.700 0.091 0.000 2.305 92 N HA 0.210 4.954 4.740 0.007 0.000 0.248 92 N C 0.174 175.832 175.510 0.245 0.000 1.290 92 N CA -0.401 52.854 53.050 0.342 0.000 0.873 92 N CB -0.052 38.614 38.487 0.298 0.000 1.261 92 N HN 0.076 nan 8.380 nan 0.000 0.504 93 L N 0.253 121.519 121.223 0.072 0.000 3.742 93 L HA -0.300 4.044 4.340 0.007 0.000 0.431 93 L C -0.911 175.977 176.870 0.029 0.000 1.220 93 L CA 0.568 55.387 54.840 -0.035 0.000 0.863 93 L CB -1.291 40.657 42.059 -0.185 0.000 1.751 93 L HN 0.490 nan 8.230 nan 0.000 0.922 94 Y N 0.199 120.474 120.300 -0.042 0.000 2.320 94 Y HA 0.489 5.043 4.550 0.007 0.000 0.334 94 Y C 0.200 176.153 175.900 0.089 0.000 1.055 94 Y CA -1.073 57.038 58.100 0.018 0.000 1.143 94 Y CB 1.350 39.830 38.460 0.032 0.000 1.193 94 Y HN 0.109 nan 8.280 nan 0.000 0.477 95 L N 6.954 128.147 121.223 -0.051 0.000 2.477 95 L HA 0.124 4.468 4.340 0.007 0.000 0.272 95 L C -0.140 176.962 176.870 0.387 0.000 1.157 95 L CA 0.535 55.474 54.840 0.164 0.000 0.889 95 L CB 0.826 42.986 42.059 0.168 0.000 1.158 95 L HN 0.790 nan 8.230 nan 0.000 0.473 96 V N 4.263 124.491 119.914 0.522 0.000 3.263 96 V HA 0.533 4.658 4.120 0.007 0.000 0.248 96 V C 0.927 177.285 176.094 0.440 0.000 1.145 96 V CA 0.768 63.444 62.300 0.626 0.000 1.107 96 V CB 0.022 32.231 31.823 0.643 0.000 0.797 96 V HN 0.986 nan 8.190 nan 0.000 0.467 97 G N -0.039 108.971 108.800 0.350 0.000 2.338 97 G HA2 0.466 4.430 3.960 0.007 0.000 0.295 97 G HA3 0.466 4.430 3.960 0.007 0.000 0.295 97 G C -1.651 173.519 174.900 0.450 0.000 1.461 97 G CA -0.363 44.876 45.100 0.232 0.000 0.817 97 G HN 0.183 nan 8.290 nan 0.000 0.556 98 F N -0.993 119.128 119.950 0.285 0.000 2.620 98 F HA 0.929 5.460 4.527 0.007 0.000 0.320 98 F C -0.352 175.378 175.800 -0.116 0.000 1.069 98 F CA -1.576 56.539 58.000 0.191 0.000 0.953 98 F CB 2.068 41.120 39.000 0.086 0.000 1.322 98 F HN 0.611 nan 8.300 nan 0.000 0.479 99 R N 1.547 121.684 120.500 -0.605 0.000 2.437 99 R HA 0.489 4.833 4.340 0.007 0.000 0.310 99 R C -0.723 175.362 176.300 -0.359 0.000 0.955 99 R CA -0.408 55.021 56.100 -1.118 0.000 0.851 99 R CB 1.577 30.633 30.300 -2.074 0.000 1.161 99 R HN 1.051 nan 8.270 nan 0.000 0.446 100 T N 1.411 115.824 114.554 -0.235 0.000 2.882 100 T HA 0.277 4.631 4.350 0.007 0.000 0.287 100 T C -1.868 172.774 174.700 -0.096 0.000 1.014 100 T CA -1.617 60.487 62.100 0.006 0.000 1.049 100 T CB 1.369 70.307 68.868 0.117 0.000 1.001 100 T HN 0.419 nan 8.240 nan 0.000 0.525 101 P HA 0.126 nan 4.420 nan 0.000 0.228 101 P C 1.340 178.606 177.300 -0.058 0.000 1.151 101 P CA 0.503 63.575 63.100 -0.048 0.000 0.770 101 P CB -0.259 31.430 31.700 -0.018 0.000 0.786 102 G N -0.997 107.770 108.800 -0.054 0.000 3.088 102 G HA2 0.235 4.199 3.960 0.007 0.000 0.212 102 G HA3 0.235 4.199 3.960 0.007 0.000 0.212 102 G C 1.130 175.966 174.900 -0.107 0.000 1.173 102 G CA 0.278 45.344 45.100 -0.056 0.000 0.779 102 G HN 0.353 nan 8.290 nan 0.000 0.540 103 G N -1.072 107.632 108.800 -0.160 0.000 2.153 103 G HA2 -0.242 3.722 3.960 0.007 0.000 0.252 103 G HA3 -0.242 3.722 3.960 0.007 0.000 0.252 103 G C 0.149 174.860 174.900 -0.315 0.000 0.994 103 G CA 0.255 45.221 45.100 -0.222 0.000 0.698 103 G HN 0.709 nan 8.290 nan 0.000 0.521 104 V N 0.061 119.755 119.914 -0.366 0.000 2.407 104 V HA 0.591 4.715 4.120 0.007 0.000 0.278 104 V C 0.297 175.959 176.094 -0.721 0.000 1.037 104 V CA -0.758 61.253 62.300 -0.482 0.000 0.900 104 V CB 0.965 32.521 31.823 -0.446 0.000 0.983 104 V HN 0.297 nan 8.190 nan 0.000 0.459 105 W N 3.805 124.762 121.300 -0.571 0.000 2.351 105 W HA 0.505 5.169 4.660 0.007 0.000 0.311 105 W C -0.526 175.516 176.519 -0.795 0.000 1.168 105 W CA -0.170 56.831 57.345 -0.574 0.000 1.200 105 W CB 0.981 30.184 29.460 -0.429 0.000 1.221 105 W HN 0.536 nan 8.180 nan 0.000 0.519 106 W N 3.257 124.277 121.300 -0.466 0.000 2.532 106 W HA 0.382 5.046 4.660 0.007 0.000 0.321 106 W C -0.218 176.083 176.519 -0.363 0.000 1.037 106 W CA -0.921 56.134 57.345 -0.483 0.000 1.220 106 W CB 1.333 30.347 29.460 -0.743 0.000 1.361 106 W HN 0.207 nan 8.180 nan 0.000 0.468 107 E N 2.798 122.983 120.200 -0.025 0.000 2.238 107 E HA 0.438 4.792 4.350 0.007 0.000 0.267 107 E C -1.204 175.445 176.600 0.081 0.000 0.887 107 E CA -0.892 55.495 56.400 -0.020 0.000 0.769 107 E CB 1.270 30.917 29.700 -0.088 0.000 1.187 107 E HN 0.299 nan 8.360 nan 0.000 0.416 108 F N 2.716 122.803 119.950 0.228 0.000 2.543 108 F HA 0.425 4.956 4.527 0.006 0.000 0.375 108 F C 1.247 177.260 175.800 0.355 0.000 1.075 108 F CA 1.748 59.847 58.000 0.165 0.000 1.225 108 F CB 1.043 40.159 39.000 0.192 0.000 1.099 108 F HN 0.684 nan 8.300 nan 0.000 0.561 109 G N 3.183 112.243 108.800 0.434 0.000 2.369 109 G HA2 0.223 4.188 3.960 0.007 0.000 0.295 109 G HA3 0.223 4.188 3.960 0.007 0.000 0.295 109 G C -1.857 172.996 174.900 -0.078 0.000 1.298 109 G CA -1.227 43.971 45.100 0.165 0.000 0.940 109 G HN 0.471 nan 8.290 nan 0.000 0.536 110 K N -0.381 119.617 120.400 -0.671 0.000 2.466 110 K HA 0.440 4.764 4.320 0.007 0.000 0.260 110 K C -1.293 174.655 176.600 -1.085 0.000 1.011 110 K CA -1.113 54.825 56.287 -0.581 0.000 0.871 110 K CB 1.954 34.305 32.500 -0.249 0.000 1.404 110 K HN 0.493 nan 8.250 nan 0.000 0.450 111 D N 0.387 120.444 120.400 -0.572 0.000 2.571 111 D HA 0.020 4.664 4.640 0.007 0.000 0.231 111 D C 1.214 177.292 176.300 -0.369 0.000 1.133 111 D CA 2.265 56.040 54.000 -0.375 0.000 0.862 111 D CB 0.687 41.444 40.800 -0.071 0.000 1.179 111 D HN 0.820 nan 8.370 nan 0.000 0.474 112 G N 2.493 111.131 108.800 -0.269 0.000 2.258 112 G HA2 -0.238 3.726 3.960 0.007 0.000 0.233 112 G HA3 -0.238 3.726 3.960 0.007 0.000 0.233 112 G C 0.265 175.013 174.900 -0.254 0.000 1.006 112 G CA 0.037 45.025 45.100 -0.187 0.000 0.620 112 G HN 0.537 nan 8.290 nan 0.000 0.511 113 D N 1.092 121.162 120.400 -0.550 0.000 2.344 113 D HA 0.549 5.193 4.640 0.007 0.000 0.244 113 D C 0.491 176.654 176.300 -0.228 0.000 1.134 113 D CA 0.488 54.164 54.000 -0.540 0.000 0.930 113 D CB 0.913 41.125 40.800 -0.981 0.000 1.175 113 D HN 0.070 nan 8.370 nan 0.000 0.437 114 T N 0.985 115.554 114.554 0.024 0.000 2.806 114 T HA 0.191 4.545 4.350 0.007 0.000 0.290 114 T C -0.060 174.915 174.700 0.458 0.000 0.966 114 T CA -0.310 61.928 62.100 0.230 0.000 1.060 114 T CB 0.187 69.140 68.868 0.141 0.000 0.927 114 T HN 0.196 nan 8.240 nan 0.000 0.485 115 H N 1.713 121.057 119.070 0.456 0.000 2.707 115 H HA 0.234 4.794 4.556 0.007 0.000 0.359 115 H C 0.826 176.220 175.328 0.110 0.000 1.113 115 H CA -0.045 56.092 56.048 0.148 0.000 1.422 115 H CB 0.607 30.270 29.762 -0.165 0.000 1.443 115 H HN 0.458 nan 8.280 nan 0.000 0.591 116 L N 2.586 123.941 121.223 0.220 0.000 2.966 116 L HA 0.255 4.599 4.340 0.007 0.000 0.262 116 L C -0.416 176.471 176.870 0.030 0.000 1.165 116 L CA 0.079 55.044 54.840 0.208 0.000 0.978 116 L CB 0.363 42.629 42.059 0.344 0.000 1.337 116 L HN 0.319 nan 8.230 nan 0.000 0.563 117 L N -0.501 120.646 121.223 -0.127 0.000 2.375 117 L HA 0.649 4.993 4.340 0.007 0.000 0.268 117 L C 0.843 177.443 176.870 -0.450 0.000 1.058 117 L CA -0.509 54.061 54.840 -0.449 0.000 0.803 117 L CB 1.368 43.135 42.059 -0.486 0.000 1.212 117 L HN -0.016 nan 8.230 nan 0.000 0.451 118 G N -1.174 107.276 108.800 -0.584 0.000 2.782 118 G HA2 0.234 4.198 3.960 0.007 0.000 0.201 118 G HA3 0.234 4.198 3.960 0.007 0.000 0.201 118 G C -0.691 173.948 174.900 -0.433 0.000 1.374 118 G CA -0.430 44.406 45.100 -0.440 0.000 1.039 118 G HN 0.690 nan 8.290 nan 0.000 0.576 119 D N 0.366 120.588 120.400 -0.297 0.000 2.886 119 D HA -0.176 4.468 4.640 0.007 0.000 0.221 119 D C 0.152 176.338 176.300 -0.191 0.000 1.227 119 D CA 1.099 54.989 54.000 -0.183 0.000 0.746 119 D CB -1.506 39.254 40.800 -0.066 0.000 0.935 119 D HN 0.618 nan 8.370 nan 0.000 0.399 120 N N -0.911 117.637 118.700 -0.253 0.000 2.691 120 N HA -0.178 4.566 4.740 0.007 0.000 0.277 120 N C -2.169 173.104 175.510 -0.394 0.000 1.029 120 N CA 0.039 52.904 53.050 -0.308 0.000 0.798 120 N CB -0.153 38.205 38.487 -0.216 0.000 0.922 120 N HN 0.354 nan 8.380 nan 0.000 0.562 121 P HA 0.195 nan 4.420 nan 0.000 0.276 121 P C -0.526 176.372 177.300 -0.669 0.000 1.252 121 P CA -0.017 62.734 63.100 -0.581 0.000 0.802 121 P CB 0.998 32.334 31.700 -0.606 0.000 1.035 122 R N 0.234 120.387 120.500 -0.578 0.000 2.599 122 R HA 0.317 4.661 4.340 0.007 0.000 0.295 122 R C -0.774 175.469 176.300 -0.093 0.000 0.963 122 R CA -0.500 55.343 56.100 -0.428 0.000 0.883 122 R CB 1.210 31.007 30.300 -0.838 0.000 1.171 122 R HN 0.503 nan 8.270 nan 0.000 0.450 123 W N 3.737 125.188 121.300 0.253 0.000 2.446 123 W HA 0.095 4.759 4.660 0.007 0.000 0.316 123 W C 1.291 177.948 176.519 0.230 0.000 1.376 123 W CA -0.385 57.071 57.345 0.185 0.000 1.300 123 W CB 0.235 29.743 29.460 0.080 0.000 1.351 123 W HN 0.554 nan 8.180 nan 0.000 0.530 124 L N 3.299 124.703 121.223 0.302 0.000 2.189 124 L HA -0.197 4.147 4.340 0.007 0.000 0.214 124 L C 2.149 179.035 176.870 0.025 0.000 1.097 124 L CA 1.835 56.677 54.840 0.004 0.000 0.764 124 L CB -0.571 41.131 42.059 -0.596 0.000 0.900 124 L HN 0.969 nan 8.230 nan 0.000 0.436 125 G N -1.016 107.842 108.800 0.096 0.000 2.179 125 G HA2 -0.272 3.692 3.960 0.007 0.000 0.220 125 G HA3 -0.272 3.692 3.960 0.007 0.000 0.220 125 G C 0.068 175.124 174.900 0.260 0.000 0.990 125 G CA 0.014 45.241 45.100 0.212 0.000 0.646 125 G HN 0.354 nan 8.290 nan 0.000 0.517 126 F N -1.533 118.566 119.950 0.247 0.000 2.668 126 F HA 0.787 5.318 4.527 0.007 0.000 0.309 126 F C 0.547 176.535 175.800 0.314 0.000 1.117 126 F CA -1.224 56.906 58.000 0.216 0.000 0.951 126 F CB 0.352 39.459 39.000 0.178 0.000 1.323 126 F HN 0.456 nan 8.300 nan 0.000 0.451 127 G N -0.263 108.741 108.800 0.341 0.000 2.716 127 G HA2 0.393 4.357 3.960 0.007 0.000 0.251 127 G HA3 0.393 4.357 3.960 0.007 0.000 0.251 127 G C 0.598 175.487 174.900 -0.018 0.000 1.224 127 G CA -0.352 44.864 45.100 0.193 0.000 0.891 127 G HN 1.333 nan 8.290 nan 0.000 0.561 128 G N -1.681 106.907 108.800 -0.353 0.000 3.159 128 G HA2 0.478 4.442 3.960 0.007 0.000 0.232 128 G HA3 0.478 4.442 3.960 0.007 0.000 0.232 128 G C 0.820 175.355 174.900 -0.609 0.000 1.116 128 G CA 0.850 45.241 45.100 -1.182 0.000 0.767 128 G HN 0.913 nan 8.290 nan 0.000 0.547 129 R N -0.590 119.785 120.500 -0.208 0.000 2.596 129 R HA 0.549 4.893 4.340 0.007 0.000 0.267 129 R C 0.717 176.927 176.300 -0.150 0.000 1.026 129 R CA -0.675 55.356 56.100 -0.115 0.000 1.087 129 R CB -0.277 30.074 30.300 0.085 0.000 1.132 129 R HN 0.254 nan 8.270 nan 0.000 0.531 130 Y N 0.167 120.462 120.300 -0.008 0.000 2.569 130 Y HA -0.196 4.358 4.550 0.007 0.000 0.293 130 Y C 2.475 178.382 175.900 0.011 0.000 1.144 130 Y CA 1.674 59.773 58.100 -0.001 0.000 1.321 130 Y CB -0.094 38.368 38.460 0.004 0.000 0.982 130 Y HN 0.743 nan 8.280 nan 0.000 0.558 131 Q N -0.207 119.678 119.800 0.141 0.000 2.167 131 Q HA -0.161 4.183 4.340 0.007 0.000 0.202 131 Q C 1.036 177.074 176.000 0.065 0.000 0.970 131 Q CA 1.493 57.350 55.803 0.090 0.000 0.855 131 Q CB 0.070 28.855 28.738 0.077 0.000 0.911 131 Q HN 0.500 nan 8.270 nan 0.000 0.438 132 D N -0.686 119.742 120.400 0.047 0.000 2.355 132 D HA 0.054 4.698 4.640 0.007 0.000 0.206 132 D C 1.589 177.927 176.300 0.063 0.000 1.010 132 D CA 0.486 54.532 54.000 0.076 0.000 0.875 132 D CB 0.447 41.310 40.800 0.105 0.000 0.966 132 D HN 0.194 nan 8.370 nan 0.000 0.512 133 L N 0.217 121.443 121.223 0.006 0.000 2.269 133 L HA 0.256 4.600 4.340 0.007 0.000 0.200 133 L C 1.618 178.480 176.870 -0.012 0.000 1.069 133 L CA 0.559 55.389 54.840 -0.018 0.000 0.804 133 L CB 0.198 42.209 42.059 -0.080 0.000 0.987 133 L HN -0.053 nan 8.230 nan 0.000 0.468 134 I N -3.134 117.459 120.570 0.038 0.000 3.491 134 I HA 0.517 4.691 4.170 0.007 0.000 0.332 134 I C 0.897 177.043 176.117 0.049 0.000 1.565 134 I CA -0.343 60.985 61.300 0.046 0.000 1.050 134 I CB -0.074 37.978 38.000 0.088 0.000 1.348 134 I HN 0.176 nan 8.210 nan 0.000 0.506 135 G N 4.108 112.932 108.800 0.041 0.000 2.602 135 G HA2 -0.445 3.519 3.960 0.007 0.000 0.306 135 G HA3 -0.445 3.519 3.960 0.007 0.000 0.306 135 G C 0.346 175.276 174.900 0.050 0.000 1.301 135 G CA 1.078 46.201 45.100 0.038 0.000 0.974 135 G HN 0.886 nan 8.290 nan 0.000 0.547 136 N N 0.496 119.215 118.700 0.033 0.000 2.370 136 N HA 0.182 4.926 4.740 0.007 0.000 0.198 136 N C 0.772 176.294 175.510 0.020 0.000 1.156 136 N CA 0.840 53.906 53.050 0.028 0.000 0.839 136 N CB 0.270 38.768 38.487 0.018 0.000 0.989 136 N HN 0.759 nan 8.380 nan 0.000 0.468 137 K N -0.250 120.164 120.400 0.024 0.000 2.234 137 K HA 0.253 4.577 4.320 0.007 0.000 0.251 137 K C 0.571 177.174 176.600 0.005 0.000 1.011 137 K CA 0.127 56.423 56.287 0.014 0.000 0.889 137 K CB 0.224 32.735 32.500 0.019 0.000 1.011 137 K HN 0.315 nan 8.250 nan 0.000 0.505 138 G N 0.311 109.105 108.800 -0.010 0.000 2.410 138 G HA2 0.287 4.251 3.960 0.007 0.000 0.330 138 G HA3 0.287 4.251 3.960 0.007 0.000 0.330 138 G C 0.438 175.312 174.900 -0.044 0.000 1.142 138 G CA -0.654 44.424 45.100 -0.037 0.000 0.902 138 G HN 0.375 nan 8.290 nan 0.000 0.491 139 L N 0.822 121.987 121.223 -0.096 0.000 2.265 139 L HA -0.048 4.296 4.340 0.007 0.000 0.215 139 L C 2.836 179.672 176.870 -0.055 0.000 1.117 139 L CA 1.335 56.116 54.840 -0.098 0.000 0.782 139 L CB -0.168 41.767 42.059 -0.208 0.000 0.914 139 L HN 0.761 nan 8.230 nan 0.000 0.441 140 E N -1.199 118.970 120.200 -0.052 0.000 2.478 140 E HA -0.153 4.201 4.350 0.007 0.000 0.198 140 E C 1.647 178.235 176.600 -0.020 0.000 1.046 140 E CA 1.270 57.649 56.400 -0.035 0.000 0.870 140 E CB -0.780 28.900 29.700 -0.034 0.000 0.818 140 E HN 0.568 nan 8.360 nan 0.000 0.527 141 T N -1.671 112.874 114.554 -0.014 0.000 3.081 141 T HA 0.139 4.493 4.350 0.007 0.000 0.255 141 T C 0.866 175.567 174.700 0.001 0.000 1.113 141 T CA -0.124 61.972 62.100 -0.005 0.000 1.082 141 T CB -0.071 68.796 68.868 -0.002 0.000 0.939 141 T HN -0.041 nan 8.240 nan 0.000 0.506 142 V N 3.057 122.976 119.914 0.008 0.000 2.432 142 V HA 0.311 4.435 4.120 0.007 0.000 0.271 142 V C 0.419 176.515 176.094 0.003 0.000 1.046 142 V CA -0.587 61.722 62.300 0.016 0.000 0.945 142 V CB 0.807 32.658 31.823 0.047 0.000 0.992 142 V HN 0.397 nan 8.190 nan 0.000 0.471 143 T N 7.694 122.244 114.554 -0.006 0.000 2.869 143 T HA 0.577 4.931 4.350 0.007 0.000 0.295 143 T C 0.171 174.855 174.700 -0.026 0.000 0.987 143 T CA -0.044 62.045 62.100 -0.017 0.000 1.109 143 T CB 0.844 69.698 68.868 -0.023 0.000 0.932 143 T HN 0.512 nan 8.240 nan 0.000 0.518 144 M N 1.087 120.665 119.600 -0.036 0.000 2.461 144 M HA 0.708 5.192 4.480 0.007 0.000 0.253 144 M C 0.618 176.846 176.300 -0.119 0.000 0.930 144 M CA -0.729 54.536 55.300 -0.057 0.000 1.313 144 M CB 1.202 33.782 32.600 -0.032 0.000 1.437 144 M HN 0.882 nan 8.290 nan 0.000 0.713 145 G N 0.326 109.015 108.800 -0.185 0.000 2.663 145 G HA2 -0.145 3.819 3.960 0.007 0.000 0.686 145 G HA3 -0.145 3.819 3.960 0.007 0.000 0.686 145 G C -0.192 174.223 174.900 -0.808 0.000 1.288 145 G CA 0.113 44.966 45.100 -0.412 0.000 0.836 145 G HN 0.849 nan 8.290 nan 0.000 0.584 146 R N 0.425 120.077 120.500 -1.414 0.000 2.115 146 R HA -0.102 4.242 4.340 0.007 0.000 0.239 146 R C 3.157 179.155 176.300 -0.503 0.000 1.133 146 R CA 3.261 58.620 56.100 -1.235 0.000 0.935 146 R CB -0.684 29.145 30.300 -0.785 0.000 0.853 146 R HN 1.392 nan 8.270 nan 0.000 0.433 147 A N 0.847 123.463 122.820 -0.339 0.000 1.940 147 A HA -0.185 4.139 4.320 0.007 0.000 0.219 147 A C 1.974 179.452 177.584 -0.175 0.000 1.176 147 A CA 1.709 53.622 52.037 -0.205 0.000 0.631 147 A CB -0.461 18.446 19.000 -0.156 0.000 0.814 147 A HN 0.442 nan 8.150 nan 0.000 0.446 148 E N -0.878 119.209 120.200 -0.188 0.000 2.106 148 E HA -0.164 4.190 4.350 0.007 0.000 0.192 148 E C 1.985 178.517 176.600 -0.114 0.000 0.984 148 E CA 1.192 57.512 56.400 -0.133 0.000 0.806 148 E CB -0.368 29.261 29.700 -0.118 0.000 0.750 148 E HN 0.766 nan 8.360 nan 0.000 0.458 149 M N 0.464 119.983 119.600 -0.135 0.000 2.254 149 M HA -0.119 4.365 4.480 0.007 0.000 0.265 149 M C 1.850 178.101 176.300 -0.081 0.000 1.066 149 M CA 1.233 56.492 55.300 -0.068 0.000 1.123 149 M CB 0.011 32.612 32.600 0.000 0.000 1.388 149 M HN -0.024 nan 8.290 nan 0.000 0.425 150 T N 0.330 114.813 114.554 -0.117 0.000 2.777 150 T HA -0.100 4.254 4.350 0.007 0.000 0.266 150 T C 1.741 176.386 174.700 -0.092 0.000 1.040 150 T CA 1.207 63.241 62.100 -0.109 0.000 1.141 150 T CB -0.253 68.542 68.868 -0.122 0.000 0.868 150 T HN 0.472 nan 8.240 nan 0.000 0.444 151 R N 0.809 121.254 120.500 -0.092 0.000 2.115 151 R HA 0.166 4.510 4.340 0.007 0.000 0.226 151 R C 2.805 179.054 176.300 -0.085 0.000 1.100 151 R CA 0.956 57.007 56.100 -0.082 0.000 0.980 151 R CB -0.351 29.902 30.300 -0.079 0.000 0.875 151 R HN 0.350 nan 8.270 nan 0.000 0.445 152 A N 0.768 123.537 122.820 -0.086 0.000 1.873 152 A HA -0.104 4.221 4.320 0.007 0.000 0.215 152 A C 2.314 179.826 177.584 -0.120 0.000 1.186 152 A CA 1.282 53.261 52.037 -0.097 0.000 0.616 152 A CB -0.467 18.488 19.000 -0.075 0.000 0.823 152 A HN 0.090 nan 8.150 nan 0.000 0.442 153 V N 0.872 120.730 119.914 -0.094 0.000 2.307 153 V HA -0.287 3.837 4.120 0.007 0.000 0.245 153 V C 2.155 178.201 176.094 -0.080 0.000 1.045 153 V CA 2.241 64.488 62.300 -0.087 0.000 1.024 153 V CB -1.161 30.625 31.823 -0.060 0.000 0.651 153 V HN 0.637 nan 8.190 nan 0.000 0.449 154 N N -0.227 118.430 118.700 -0.072 0.000 2.166 154 N HA -0.186 4.558 4.740 0.007 0.000 0.186 154 N C 1.577 177.052 175.510 -0.059 0.000 1.019 154 N CA 1.331 54.347 53.050 -0.057 0.000 0.856 154 N CB -0.108 38.347 38.487 -0.055 0.000 0.993 154 N HN 0.521 nan 8.380 nan 0.000 0.426 155 D N 1.036 121.389 120.400 -0.078 0.000 2.123 155 D HA -0.041 4.603 4.640 0.007 0.000 0.200 155 D C 2.085 178.324 176.300 -0.100 0.000 0.976 155 D CA 0.683 54.634 54.000 -0.082 0.000 0.831 155 D CB 0.106 40.851 40.800 -0.092 0.000 0.974 155 D HN 0.222 nan 8.370 nan 0.000 0.469 156 L N 0.905 122.030 121.223 -0.164 0.000 2.141 156 L HA -0.128 4.216 4.340 0.007 0.000 0.209 156 L C 2.644 179.495 176.870 -0.032 0.000 1.094 156 L CA 0.770 55.453 54.840 -0.263 0.000 0.763 156 L CB -0.323 41.378 42.059 -0.597 0.000 0.908 156 L HN -0.047 nan 8.230 nan 0.000 0.437 157 A N 0.636 123.451 122.820 -0.008 0.000 1.858 157 A HA -0.206 4.118 4.320 0.007 0.000 0.216 157 A C 2.243 179.872 177.584 0.076 0.000 1.190 157 A CA 2.082 54.156 52.037 0.062 0.000 0.617 157 A CB -0.766 18.243 19.000 0.016 0.000 0.827 157 A HN 0.315 nan 8.150 nan 0.000 0.443 158 K N 0.446 120.865 120.400 0.032 0.000 3.225 158 K HA 0.247 4.571 4.320 0.007 0.000 0.282 158 K C 0.241 176.868 176.600 0.045 0.000 1.060 158 K CA 0.655 56.962 56.287 0.033 0.000 1.186 158 K CB -0.936 31.568 32.500 0.006 0.000 1.214 158 K HN 0.600 nan 8.250 nan 0.000 0.428 159 K N 0.605 121.060 120.400 0.092 0.000 2.248 159 K HA 0.464 4.788 4.320 0.007 0.000 0.281 159 K C 0.964 177.674 176.600 0.183 0.000 1.054 159 K CA 0.451 56.780 56.287 0.069 0.000 0.903 159 K CB 1.332 33.840 32.500 0.013 0.000 1.077 159 K HN 0.114 nan 8.250 nan 0.000 0.474 160 K N 2.186 122.663 120.400 0.128 0.000 2.436 160 K HA 0.235 4.559 4.320 0.007 0.000 0.198 160 K C 0.725 177.489 176.600 0.272 0.000 1.174 160 K CA 1.105 57.525 56.287 0.220 0.000 0.951 160 K CB 0.153 32.728 32.500 0.125 0.000 1.040 160 K HN 0.679 nan 8.250 nan 0.000 0.536 193 D N 2.275 122.601 120.400 -0.124 0.000 2.369 193 D HA -0.044 4.601 4.640 0.007 0.000 0.211 193 D C 1.521 177.758 176.300 -0.104 0.000 1.077 193 D CA 1.350 55.288 54.000 -0.103 0.000 0.842 193 D CB 0.570 41.324 40.800 -0.077 0.000 0.947 193 D HN 0.665 nan 8.370 nan 0.000 0.509 194 T N -2.104 112.380 114.554 -0.117 0.000 3.067 194 T HA 0.063 4.417 4.350 0.007 0.000 0.257 194 T C 1.687 176.355 174.700 -0.053 0.000 1.105 194 T CA 0.358 62.406 62.100 -0.087 0.000 1.104 194 T CB 0.145 68.983 68.868 -0.050 0.000 0.925 194 T HN -0.024 nan 8.240 nan 0.000 0.498 195 K N 1.108 121.415 120.400 -0.155 0.000 2.103 195 K HA 0.024 4.348 4.320 0.007 0.000 0.204 195 K C 2.652 179.223 176.600 -0.048 0.000 1.052 195 K CA 1.214 57.417 56.287 -0.141 0.000 0.945 195 K CB -0.281 32.013 32.500 -0.342 0.000 0.722 195 K HN 0.392 nan 8.250 nan 0.000 0.443 196 S N 1.113 116.770 115.700 -0.072 0.000 2.402 196 S HA -0.093 4.381 4.470 0.007 0.000 0.229 196 S C 1.761 176.340 174.600 -0.035 0.000 1.021 196 S CA 1.181 59.353 58.200 -0.047 0.000 0.974 196 S CB 0.086 63.252 63.200 -0.056 0.000 0.800 196 S HN 0.112 nan 8.310 nan 0.000 0.484 197 K N 0.662 121.031 120.400 -0.051 0.000 2.305 197 K HA 0.240 4.564 4.320 0.007 0.000 0.199 197 K C 1.956 178.527 176.600 -0.047 0.000 1.047 197 K CA 0.373 56.623 56.287 -0.063 0.000 0.976 197 K CB -0.358 32.079 32.500 -0.105 0.000 0.765 197 K HN 0.418 nan 8.250 nan 0.000 0.474 198 L N 0.150 121.367 121.223 -0.009 0.000 2.162 198 L HA -0.030 4.314 4.340 0.007 0.000 0.205 198 L C 2.310 179.225 176.870 0.074 0.000 1.086 198 L CA 0.360 55.235 54.840 0.058 0.000 0.778 198 L CB -0.274 41.915 42.059 0.216 0.000 0.928 198 L HN -0.124 nan 8.230 nan 0.000 0.446 199 V N 0.028 119.969 119.914 0.045 0.000 2.626 199 V HA -0.239 3.885 4.120 0.007 0.000 0.252 199 V C 2.406 178.535 176.094 0.058 0.000 1.067 199 V CA 1.639 63.949 62.300 0.016 0.000 1.081 199 V CB -0.203 31.633 31.823 0.021 0.000 0.686 199 V HN 0.404 nan 8.190 nan 0.000 0.468 200 K N -0.343 120.081 120.400 0.041 0.000 2.002 200 K HA -0.113 4.211 4.320 0.007 0.000 0.209 200 K C 2.066 178.706 176.600 0.067 0.000 1.048 200 K CA 1.748 58.060 56.287 0.042 0.000 0.930 200 K CB -0.314 32.190 32.500 0.007 0.000 0.714 200 K HN 0.386 nan 8.250 nan 0.000 0.438 201 L N 0.809 122.068 121.223 0.061 0.000 2.017 201 L HA -0.206 4.139 4.340 0.007 0.000 0.208 201 L C 2.432 179.373 176.870 0.118 0.000 1.073 201 L CA 0.935 55.833 54.840 0.096 0.000 0.745 201 L CB -0.626 41.476 42.059 0.072 0.000 0.894 201 L HN 0.021 nan 8.230 nan 0.000 0.432 202 V N -0.234 119.732 119.914 0.087 0.000 2.250 202 V HA -0.308 3.816 4.120 0.007 0.000 0.250 202 V C 2.391 178.555 176.094 0.116 0.000 1.060 202 V CA 1.988 64.324 62.300 0.060 0.000 1.030 202 V CB -0.338 31.444 31.823 -0.068 0.000 0.643 202 V HN 0.239 nan 8.190 nan 0.000 0.445 203 V N -1.308 118.696 119.914 0.149 0.000 2.667 203 V HA -0.222 3.902 4.120 0.007 0.000 0.252 203 V C 2.148 178.333 176.094 0.151 0.000 1.065 203 V CA 1.856 64.249 62.300 0.155 0.000 1.083 203 V CB -0.448 31.456 31.823 0.134 0.000 0.692 203 V HN 0.446 nan 8.190 nan 0.000 0.468 204 M N -0.651 119.051 119.600 0.170 0.000 2.115 204 M HA -0.087 4.397 4.480 0.007 0.000 0.261 204 M C 2.125 178.645 176.300 0.368 0.000 1.079 204 M CA 1.638 57.085 55.300 0.246 0.000 1.143 204 M CB -0.230 32.515 32.600 0.241 0.000 1.332 204 M HN 0.236 nan 8.290 nan 0.000 0.421 205 V N -0.580 119.520 119.914 0.309 0.000 2.249 205 V HA -0.233 3.891 4.120 0.007 0.000 0.239 205 V C 2.348 178.535 176.094 0.155 0.000 1.038 205 V CA 1.491 63.970 62.300 0.300 0.000 1.005 205 V CB -0.954 31.049 31.823 0.300 0.000 0.646 205 V HN 0.554 nan 8.190 nan 0.000 0.455 206 C N 0.343 119.710 119.300 0.112 0.000 2.440 206 C HA -0.130 4.334 4.460 0.007 0.000 0.282 206 C C 2.863 177.857 174.990 0.007 0.000 1.223 206 C CA 0.925 59.961 59.018 0.030 0.000 1.744 206 C CB -1.150 26.596 27.740 0.010 0.000 2.061 206 C HN 0.589 nan 8.230 nan 0.000 0.456 207 E N 0.702 120.947 120.200 0.075 0.000 2.160 207 E HA -0.109 4.246 4.350 0.007 0.000 0.195 207 E C 2.293 178.996 176.600 0.172 0.000 0.991 207 E CA 1.553 58.032 56.400 0.131 0.000 0.810 207 E CB -0.939 28.829 29.700 0.113 0.000 0.742 207 E HN 0.755 nan 8.360 nan 0.000 0.466 208 G N 1.379 110.274 108.800 0.158 0.000 2.440 208 G HA2 -0.237 3.727 3.960 0.007 0.000 0.218 208 G HA3 -0.237 3.727 3.960 0.007 0.000 0.218 208 G C 1.746 176.684 174.900 0.063 0.000 1.154 208 G CA 0.728 45.940 45.100 0.186 0.000 0.767 208 G HN 0.207 nan 8.290 nan 0.000 0.552 209 L N -0.283 120.925 121.223 -0.025 0.000 2.056 209 L HA -0.031 4.313 4.340 0.007 0.000 0.207 209 L C 3.219 180.025 176.870 -0.106 0.000 1.078 209 L CA 1.027 55.806 54.840 -0.102 0.000 0.749 209 L CB -0.356 41.622 42.059 -0.134 0.000 0.901 209 L HN 0.170 nan 8.230 nan 0.000 0.433 210 R N -0.351 120.045 120.500 -0.173 0.000 2.062 210 R HA -0.047 4.297 4.340 0.007 0.000 0.231 210 R C 0.054 176.167 176.300 -0.312 0.000 1.136 210 R CA 0.987 56.858 56.100 -0.381 0.000 0.948 210 R CB -0.309 29.467 30.300 -0.873 0.000 0.845 210 R HN 0.076 nan 8.270 nan 0.000 0.430 211 F N 1.321 121.237 119.950 -0.056 0.000 2.415 211 F HA 0.260 4.791 4.527 0.006 0.000 0.348 211 F C 1.194 177.019 175.800 0.041 0.000 1.119 211 F CA -0.896 57.123 58.000 0.032 0.000 1.069 211 F CB 0.979 40.002 39.000 0.038 0.000 1.124 211 F HN -0.126 nan 8.300 nan 0.000 0.472 212 N N 0.530 119.356 118.700 0.210 0.000 2.188 212 N HA -0.166 4.579 4.740 0.007 0.000 0.184 212 N C 2.056 177.663 175.510 0.161 0.000 1.018 212 N CA 1.599 54.734 53.050 0.142 0.000 0.858 212 N CB -0.301 38.249 38.487 0.106 0.000 0.989 212 N HN 0.653 nan 8.380 nan 0.000 0.426 213 T N 0.940 115.614 114.554 0.199 0.000 2.803 213 T HA -0.071 4.283 4.350 0.007 0.000 0.269 213 T C 1.946 176.716 174.700 0.117 0.000 1.052 213 T CA 0.903 63.091 62.100 0.145 0.000 1.136 213 T CB -0.044 68.909 68.868 0.142 0.000 0.864 213 T HN -0.067 nan 8.240 nan 0.000 0.467 214 V N 1.534 121.541 119.914 0.155 0.000 2.331 214 V HA -0.058 4.066 4.120 0.007 0.000 0.242 214 V C 2.840 179.044 176.094 0.183 0.000 1.034 214 V CA 1.863 64.237 62.300 0.123 0.000 1.027 214 V CB -0.794 31.108 31.823 0.133 0.000 0.667 214 V HN 0.696 nan 8.190 nan 0.000 0.457 215 S N 1.139 116.977 115.700 0.230 0.000 2.440 215 S HA -0.213 4.261 4.470 0.007 0.000 0.238 215 S C 2.092 176.873 174.600 0.301 0.000 1.010 215 S CA 1.725 60.123 58.200 0.330 0.000 0.972 215 S CB -0.553 62.734 63.200 0.144 0.000 0.774 215 S HN 0.608 nan 8.310 nan 0.000 0.501 216 R N 1.172 121.779 120.500 0.178 0.000 2.112 216 R HA 0.203 4.547 4.340 0.007 0.000 0.216 216 R C 2.460 178.830 176.300 0.117 0.000 1.080 216 R CA 1.481 57.662 56.100 0.136 0.000 0.996 216 R CB -1.993 28.364 30.300 0.095 0.000 0.902 216 R HN 0.577 nan 8.270 nan 0.000 0.449 217 T N 0.387 114.999 114.554 0.097 0.000 2.788 217 T HA -0.086 4.268 4.350 0.007 0.000 0.268 217 T C 2.028 176.760 174.700 0.052 0.000 1.044 217 T CA 1.602 63.739 62.100 0.062 0.000 1.139 217 T CB -0.142 68.750 68.868 0.040 0.000 0.867 217 T HN 0.184 nan 8.240 nan 0.000 0.454 218 V N 1.537 121.478 119.914 0.046 0.000 2.256 218 V HA -0.119 4.005 4.120 0.007 0.000 0.240 218 V C 2.503 178.583 176.094 -0.023 0.000 1.036 218 V CA 1.624 63.886 62.300 -0.064 0.000 1.008 218 V CB -0.486 31.149 31.823 -0.313 0.000 0.648 218 V HN 0.422 nan 8.190 nan 0.000 0.453 219 D N 0.699 121.141 120.400 0.071 0.000 2.172 219 D HA -0.191 4.453 4.640 0.007 0.000 0.196 219 D C 1.534 177.941 176.300 0.179 0.000 0.999 219 D CA 1.712 55.848 54.000 0.227 0.000 0.856 219 D CB -0.028 40.991 40.800 0.366 0.000 0.934 219 D HN 0.427 nan 8.370 nan 0.000 0.453 220 A N -1.014 121.887 122.820 0.136 0.000 2.648 220 A HA 0.491 4.815 4.320 0.007 0.000 0.269 220 A C 1.239 178.883 177.584 0.099 0.000 1.392 220 A CA 0.602 52.705 52.037 0.111 0.000 1.019 220 A CB -0.240 18.810 19.000 0.083 0.000 1.009 220 A HN 0.315 nan 8.150 nan 0.000 0.565 221 G N -2.511 106.366 108.800 0.128 0.000 3.462 221 G HA2 0.093 4.057 3.960 0.007 0.000 0.168 221 G HA3 0.093 4.057 3.960 0.007 0.000 0.168 221 G C 0.801 175.775 174.900 0.124 0.000 1.220 221 G CA 0.341 45.499 45.100 0.098 0.000 0.862 221 G HN 0.281 nan 8.290 nan 0.000 0.812 222 F N 2.549 122.490 119.950 -0.014 0.000 2.045 222 F HA -0.212 4.319 4.527 0.005 0.000 0.297 222 F C 2.009 177.821 175.800 0.020 0.000 1.114 222 F CA 1.979 59.972 58.000 -0.012 0.000 1.207 222 F CB 0.255 39.285 39.000 0.050 0.000 0.964 222 F HN 0.087 nan 8.300 nan 0.000 0.486 223 N N 0.173 118.984 118.700 0.184 0.000 2.421 223 N HA -0.023 4.721 4.740 0.007 0.000 0.201 223 N C 0.085 175.623 175.510 0.047 0.000 1.198 223 N CA 0.304 53.405 53.050 0.085 0.000 0.838 223 N CB -0.037 38.532 38.487 0.136 0.000 1.011 223 N HN 0.035 nan 8.380 nan 0.000 0.463 224 S N 0.344 116.070 115.700 0.043 0.000 2.565 224 S HA 0.056 4.530 4.470 0.007 0.000 0.274 224 S C 1.302 175.927 174.600 0.042 0.000 1.309 224 S CA -0.516 57.725 58.200 0.070 0.000 1.043 224 S CB 1.850 65.106 63.200 0.092 0.000 0.939 224 S HN 0.318 nan 8.310 nan 0.000 0.504 225 Q N 2.875 122.713 119.800 0.064 0.000 1.993 225 Q HA -0.188 4.156 4.340 0.007 0.000 0.202 225 Q C 0.919 176.857 176.000 -0.102 0.000 0.984 225 Q CA 2.067 57.827 55.803 -0.073 0.000 0.837 225 Q CB -0.418 28.200 28.738 -0.201 0.000 0.902 225 Q HN 0.983 nan 8.270 nan 0.000 0.423 226 H N 0.029 119.081 119.070 -0.029 0.000 2.568 226 H HA 0.176 4.736 4.556 0.007 0.000 0.281 226 H C 1.068 176.374 175.328 -0.037 0.000 1.028 226 H CA 0.659 56.690 56.048 -0.029 0.000 1.199 226 H CB -0.656 29.094 29.762 -0.019 0.000 1.352 226 H HN 0.602 nan 8.280 nan 0.000 0.605 227 G N -0.393 108.439 108.800 0.053 0.000 2.562 227 G HA2 -0.195 3.769 3.960 0.007 0.000 0.250 227 G HA3 -0.195 3.769 3.960 0.007 0.000 0.250 227 G C -0.703 174.206 174.900 0.015 0.000 1.269 227 G CA -0.120 44.977 45.100 -0.005 0.000 0.919 227 G HN 0.704 nan 8.290 nan 0.000 0.574 228 V N 0.221 120.131 119.914 -0.007 0.000 2.950 228 V HA 0.785 4.909 4.120 0.007 0.000 0.295 228 V C 0.091 176.179 176.094 -0.009 0.000 1.297 228 V CA 1.360 63.660 62.300 -0.002 0.000 0.962 228 V CB 1.930 33.753 31.823 0.001 0.000 1.081 228 V HN 2.491 nan 8.190 nan 0.000 0.432 229 T N 4.341 118.890 114.554 -0.007 0.000 2.864 229 T HA 0.762 5.116 4.350 0.007 0.000 0.289 229 T C -0.559 174.131 174.700 -0.017 0.000 1.082 229 T CA -0.842 61.251 62.100 -0.012 0.000 1.009 229 T CB 1.700 70.561 68.868 -0.012 0.000 1.234 229 T HN 0.680 nan 8.240 nan 0.000 0.526 230 L N 1.455 122.662 121.223 -0.027 0.000 2.400 230 L HA 0.597 4.941 4.340 0.007 0.000 0.264 230 L C 1.171 178.019 176.870 -0.036 0.000 1.061 230 L CA -1.172 53.645 54.840 -0.037 0.000 0.799 230 L CB 1.531 43.551 42.059 -0.065 0.000 1.240 230 L HN 1.031 nan 8.230 nan 0.000 0.461 231 T N -2.427 112.105 114.554 -0.036 0.000 2.899 231 T HA 0.220 4.574 4.350 0.007 0.000 0.284 231 T C 1.107 175.782 174.700 -0.041 0.000 1.004 231 T CA -0.816 61.266 62.100 -0.030 0.000 1.043 231 T CB 1.490 70.346 68.868 -0.021 0.000 1.013 231 T HN 0.253 nan 8.240 nan 0.000 0.518 232 V N 2.503 122.396 119.914 -0.034 0.000 2.469 232 V HA -0.174 3.950 4.120 0.007 0.000 0.251 232 V C 2.900 178.969 176.094 -0.043 0.000 1.064 232 V CA 2.459 64.736 62.300 -0.039 0.000 1.066 232 V CB -1.360 30.446 31.823 -0.027 0.000 0.667 232 V HN 1.092 nan 8.190 nan 0.000 0.461 233 T N -0.899 113.637 114.554 -0.031 0.000 2.821 233 T HA -0.204 4.150 4.350 0.007 0.000 0.267 233 T C 1.899 176.573 174.700 -0.043 0.000 1.046 233 T CA 1.313 63.398 62.100 -0.024 0.000 1.139 233 T CB -0.180 68.685 68.868 -0.006 0.000 0.871 233 T HN 0.548 nan 8.240 nan 0.000 0.454 234 Q N 0.427 120.192 119.800 -0.060 0.000 2.020 234 Q HA -0.047 4.297 4.340 0.007 0.000 0.202 234 Q C 2.809 178.705 176.000 -0.174 0.000 0.982 234 Q CA 1.463 57.204 55.803 -0.103 0.000 0.838 234 Q CB -0.559 28.125 28.738 -0.091 0.000 0.899 234 Q HN 0.592 nan 8.270 nan 0.000 0.423 235 G N 0.976 109.684 108.800 -0.155 0.000 2.440 235 G HA2 -0.369 3.595 3.960 0.007 0.000 0.218 235 G HA3 -0.369 3.595 3.960 0.007 0.000 0.218 235 G C 1.679 176.469 174.900 -0.184 0.000 1.154 235 G CA 1.648 46.629 45.100 -0.198 0.000 0.767 235 G HN 0.419 nan 8.290 nan 0.000 0.552 236 K N 0.282 120.614 120.400 -0.114 0.000 2.097 236 K HA -0.039 4.285 4.320 0.007 0.000 0.206 236 K C 2.369 178.937 176.600 -0.052 0.000 1.049 236 K CA 1.900 58.144 56.287 -0.071 0.000 0.933 236 K CB -0.721 31.757 32.500 -0.036 0.000 0.717 236 K HN 0.560 nan 8.250 nan 0.000 0.442 237 Q N -0.161 119.601 119.800 -0.063 0.000 2.083 237 Q HA -0.046 4.298 4.340 0.007 0.000 0.198 237 Q C 2.336 178.294 176.000 -0.069 0.000 0.969 237 Q CA 1.304 57.106 55.803 -0.001 0.000 0.838 237 Q CB -0.227 28.525 28.738 0.023 0.000 0.900 237 Q HN 0.387 nan 8.270 nan 0.000 0.436 238 V N 1.268 120.939 119.914 -0.406 0.000 2.287 238 V HA -0.283 3.841 4.120 0.007 0.000 0.248 238 V C 1.902 177.931 176.094 -0.107 0.000 1.053 238 V CA 1.852 63.708 62.300 -0.740 0.000 1.027 238 V CB -0.530 30.862 31.823 -0.719 0.000 0.646 238 V HN 0.393 nan 8.190 nan 0.000 0.447 239 Q N -0.540 119.186 119.800 -0.124 0.000 2.541 239 Q HA -0.104 4.240 4.340 0.007 0.000 0.215 239 Q C 1.149 177.221 176.000 0.119 0.000 0.977 239 Q CA 0.519 56.308 55.803 -0.023 0.000 0.934 239 Q CB 0.061 28.736 28.738 -0.105 0.000 0.988 239 Q HN 0.334 nan 8.270 nan 0.000 0.521 240 K N -1.244 119.271 120.400 0.191 0.000 2.478 240 K HA 0.001 4.325 4.320 0.007 0.000 0.205 240 K C 0.469 177.261 176.600 0.320 0.000 1.033 240 K CA -0.281 56.127 56.287 0.201 0.000 1.091 240 K CB -0.051 32.532 32.500 0.138 0.000 0.844 240 K HN 0.270 nan 8.250 nan 0.000 0.507 241 W N 2.447 123.935 121.300 0.313 0.000 2.304 241 W HA -0.284 4.381 4.660 0.007 0.000 0.315 241 W C 1.398 177.957 176.519 0.067 0.000 1.233 241 W CA 2.422 59.931 57.345 0.273 0.000 1.261 241 W CB -0.178 29.465 29.460 0.305 0.000 1.150 241 W HN 0.211 nan 8.180 nan 0.000 0.494 242 D N -0.578 119.751 120.400 -0.118 0.000 2.269 242 D HA -0.130 4.514 4.640 0.007 0.000 0.208 242 D C 2.374 178.504 176.300 -0.283 0.000 0.963 242 D CA 2.311 56.081 54.000 -0.384 0.000 0.864 242 D CB -0.183 40.496 40.800 -0.201 0.000 0.936 242 D HN 0.172 nan 8.370 nan 0.000 0.505 243 R N 0.385 120.804 120.500 -0.134 0.000 2.080 243 R HA 0.188 4.532 4.340 0.007 0.000 0.222 243 R C 2.530 178.746 176.300 -0.139 0.000 1.107 243 R CA 1.075 57.097 56.100 -0.129 0.000 0.980 243 R CB -1.430 28.832 30.300 -0.064 0.000 0.879 243 R HN 0.336 nan 8.270 nan 0.000 0.439 244 I N 1.000 121.533 120.570 -0.062 0.000 2.264 244 I HA -0.257 3.918 4.170 0.007 0.000 0.248 244 I C 2.489 178.541 176.117 -0.108 0.000 1.111 244 I CA 1.655 62.943 61.300 -0.019 0.000 1.382 244 I CB -0.108 37.972 38.000 0.132 0.000 1.060 244 I HN 0.273 nan 8.210 nan 0.000 0.418 245 S N 0.435 115.975 115.700 -0.267 0.000 2.368 245 S HA -0.230 4.244 4.470 0.007 0.000 0.225 245 S C 2.477 176.932 174.600 -0.242 0.000 1.030 245 S CA 1.855 59.871 58.200 -0.307 0.000 0.999 245 S CB -0.376 62.451 63.200 -0.622 0.000 0.844 245 S HN 0.565 nan 8.310 nan 0.000 0.459 246 K N 1.090 121.306 120.400 -0.307 0.000 2.147 246 K HA 0.238 4.562 4.320 0.007 0.000 0.205 246 K C 2.107 178.573 176.600 -0.224 0.000 1.049 246 K CA 1.434 57.540 56.287 -0.302 0.000 0.936 246 K CB -1.158 31.175 32.500 -0.278 0.000 0.722 246 K HN 0.458 nan 8.250 nan 0.000 0.446 247 A N 0.626 123.281 122.820 -0.276 0.000 2.066 247 A HA 0.407 4.731 4.320 0.007 0.000 0.218 247 A C 2.697 180.067 177.584 -0.356 0.000 1.157 247 A CA 1.482 53.204 52.037 -0.525 0.000 0.670 247 A CB -0.484 18.062 19.000 -0.756 0.000 0.804 247 A HN 0.753 nan 8.150 nan 0.000 0.453 248 A N -0.757 122.073 122.820 0.017 0.000 1.873 248 A HA 0.069 4.393 4.320 0.007 0.000 0.215 248 A C 1.799 179.497 177.584 0.189 0.000 1.186 248 A CA 1.330 53.501 52.037 0.223 0.000 0.616 248 A CB -0.689 18.438 19.000 0.212 0.000 0.823 248 A HN 0.416 nan 8.150 nan 0.000 0.442 249 F N 0.104 119.996 119.950 -0.098 0.000 2.293 249 F HA -0.049 4.482 4.527 0.007 0.000 0.300 249 F C 2.275 178.036 175.800 -0.066 0.000 1.086 249 F CA 1.335 59.286 58.000 -0.081 0.000 1.375 249 F CB -0.413 38.521 39.000 -0.110 0.000 1.045 249 F HN 0.399 nan 8.300 nan 0.000 0.516 250 E N -0.754 119.479 120.200 0.056 0.000 2.028 250 E HA -0.192 4.163 4.350 0.007 0.000 0.190 250 E C 2.050 178.681 176.600 0.052 0.000 0.984 250 E CA 1.208 57.578 56.400 -0.051 0.000 0.800 250 E CB -0.217 29.318 29.700 -0.275 0.000 0.758 250 E HN 0.303 nan 8.360 nan 0.000 0.448 251 W N 0.246 121.557 121.300 0.018 0.000 2.525 251 W HA 0.057 4.722 4.660 0.007 0.000 0.259 251 W C 2.067 178.538 176.519 -0.081 0.000 1.253 251 W CA 0.899 58.230 57.345 -0.023 0.000 1.262 251 W CB -0.554 28.876 29.460 -0.050 0.000 1.122 251 W HN 0.228 nan 8.180 nan 0.000 0.607 252 A N -0.033 122.856 122.820 0.114 0.000 2.014 252 A HA -0.125 4.200 4.320 0.007 0.000 0.218 252 A C 1.593 179.183 177.584 0.011 0.000 1.163 252 A CA 1.618 53.636 52.037 -0.032 0.000 0.652 252 A CB -0.389 18.526 19.000 -0.141 0.000 0.808 252 A HN 0.020 nan 8.150 nan 0.000 0.449 253 D N -2.204 118.239 120.400 0.071 0.000 2.346 253 D HA 0.115 4.759 4.640 0.007 0.000 0.206 253 D C -0.061 176.350 176.300 0.185 0.000 1.001 253 D CA 0.838 54.893 54.000 0.092 0.000 0.871 253 D CB 0.123 40.970 40.800 0.078 0.000 0.943 253 D HN 0.568 nan 8.370 nan 0.000 0.518 254 H N -1.222 117.892 119.070 0.073 0.000 2.803 254 H HA 0.202 4.763 4.556 0.007 0.000 0.219 254 H C -2.223 173.203 175.328 0.163 0.000 1.379 254 H CA -1.032 55.069 56.048 0.089 0.000 1.415 254 H CB 0.780 30.587 29.762 0.075 0.000 1.943 254 H HN -0.207 nan 8.280 nan 0.000 0.569 255 P HA -0.234 nan 4.420 nan 0.000 0.220 255 P C 1.584 178.856 177.300 -0.047 0.000 1.142 255 P CA 2.141 65.232 63.100 -0.014 0.000 0.801 255 P CB 0.161 31.806 31.700 -0.091 0.000 0.764 256 T N -3.913 110.543 114.554 -0.163 0.000 2.942 256 T HA 0.183 4.537 4.350 0.007 0.000 0.265 256 T C 0.977 175.733 174.700 0.094 0.000 1.062 256 T CA 0.429 62.451 62.100 -0.130 0.000 1.139 256 T CB -0.599 68.045 68.868 -0.374 0.000 0.883 256 T HN 0.038 nan 8.240 nan 0.000 0.468 257 A N 1.569 124.572 122.820 0.304 0.000 2.272 257 A HA 0.628 4.952 4.320 0.007 0.000 0.275 257 A C 0.111 177.907 177.584 0.353 0.000 1.096 257 A CA -0.632 51.627 52.037 0.370 0.000 0.822 257 A CB 0.522 19.792 19.000 0.451 0.000 1.088 257 A HN 0.517 nan 8.150 nan 0.000 0.495 258 V N 0.552 120.608 119.914 0.236 0.000 2.439 258 V HA 0.364 4.489 4.120 0.007 0.000 0.282 258 V C -0.216 175.968 176.094 0.151 0.000 1.039 258 V CA -0.471 61.957 62.300 0.214 0.000 0.913 258 V CB 1.045 32.946 31.823 0.130 0.000 0.983 258 V HN 0.569 nan 8.190 nan 0.000 0.460 259 I N 6.899 127.569 120.570 0.166 0.000 2.578 259 I HA 0.258 4.432 4.170 0.007 0.000 0.284 259 I C -1.019 175.109 176.117 0.019 0.000 1.156 259 I CA -2.284 59.006 61.300 -0.017 0.000 1.165 259 I CB 0.697 38.523 38.000 -0.290 0.000 1.567 259 I HN 0.460 nan 8.210 nan 0.000 0.546 260 P HA -0.238 nan 4.420 nan 0.000 0.219 260 P C 0.831 178.143 177.300 0.020 0.000 1.151 260 P CA 1.556 64.674 63.100 0.030 0.000 0.850 260 P CB 0.488 32.196 31.700 0.013 0.000 0.784 261 D N -1.000 119.393 120.400 -0.012 0.000 2.123 261 D HA -0.126 4.518 4.640 0.007 0.000 0.196 261 D C 2.120 178.431 176.300 0.017 0.000 0.992 261 D CA 1.215 55.205 54.000 -0.017 0.000 0.833 261 D CB -0.445 40.319 40.800 -0.061 0.000 0.954 261 D HN 0.121 nan 8.370 nan 0.000 0.455 262 M N 0.500 120.120 119.600 0.034 0.000 2.123 262 M HA -0.075 4.409 4.480 0.007 0.000 0.263 262 M C 2.079 178.461 176.300 0.137 0.000 1.069 262 M CA 1.039 56.413 55.300 0.124 0.000 1.133 262 M CB -1.062 31.696 32.600 0.263 0.000 1.356 262 M HN 0.019 nan 8.290 nan 0.000 0.415 263 Q N 0.986 120.864 119.800 0.130 0.000 1.991 263 Q HA -0.233 4.112 4.340 0.007 0.000 0.213 263 Q C 1.901 177.947 176.000 0.076 0.000 1.022 263 Q CA 1.624 57.490 55.803 0.105 0.000 0.877 263 Q CB -0.864 27.924 28.738 0.083 0.000 0.970 263 Q HN 0.423 nan 8.270 nan 0.000 0.414 264 K N 0.558 120.992 120.400 0.057 0.000 2.362 264 K HA -0.093 4.231 4.320 0.007 0.000 0.202 264 K C 1.983 178.610 176.600 0.044 0.000 1.045 264 K CA 0.720 57.032 56.287 0.042 0.000 0.936 264 K CB -0.205 32.313 32.500 0.029 0.000 0.747 264 K HN 0.314 nan 8.250 nan 0.000 0.467 265 L N -0.492 120.768 121.223 0.061 0.000 2.607 265 L HA 0.108 4.452 4.340 0.007 0.000 0.228 265 L C 0.938 177.850 176.870 0.070 0.000 1.123 265 L CA 0.286 55.163 54.840 0.062 0.000 0.890 265 L CB 0.045 42.152 42.059 0.080 0.000 1.103 265 L HN 0.311 nan 8.230 nan 0.000 0.468 266 G N 1.114 109.957 108.800 0.072 0.000 2.132 266 G HA2 -0.260 3.704 3.960 0.007 0.000 0.234 266 G HA3 -0.260 3.704 3.960 0.007 0.000 0.234 266 G C 0.053 175.006 174.900 0.089 0.000 0.989 266 G CA -0.300 44.842 45.100 0.069 0.000 0.676 266 G HN 0.289 nan 8.290 nan 0.000 0.522 267 I N 0.223 120.867 120.570 0.124 0.000 2.371 267 I HA 0.339 4.513 4.170 0.007 0.000 0.282 267 I C 1.242 177.464 176.117 0.175 0.000 1.031 267 I CA -0.914 60.484 61.300 0.162 0.000 1.180 267 I CB 1.467 39.616 38.000 0.249 0.000 1.336 267 I HN -0.081 nan 8.210 nan 0.000 0.467 268 K N 3.277 123.735 120.400 0.096 0.000 2.031 268 K HA -0.047 4.277 4.320 0.007 0.000 0.205 268 K C -0.118 176.505 176.600 0.039 0.000 1.049 268 K CA 1.267 57.598 56.287 0.074 0.000 0.939 268 K CB 0.036 32.550 32.500 0.023 0.000 0.717 268 K HN 0.798 nan 8.250 nan 0.000 0.438 269 D N -2.750 117.546 120.400 -0.174 0.000 2.752 269 D HA 0.110 4.755 4.640 0.007 0.000 0.313 269 D C 0.064 175.571 176.300 -1.323 0.000 1.225 269 D CA -0.865 52.745 54.000 -0.650 0.000 0.976 269 D CB 0.543 41.080 40.800 -0.438 0.000 1.443 269 D HN -0.119 nan 8.370 nan 0.000 0.515 270 K N -0.097 119.072 120.400 -2.051 0.000 2.211 270 K HA -0.175 4.149 4.320 0.007 0.000 0.204 270 K C 1.226 177.586 176.600 -0.399 0.000 1.047 270 K CA 1.455 56.944 56.287 -1.330 0.000 0.935 270 K CB -0.380 31.635 32.500 -0.808 0.000 0.728 270 K HN 0.245 nan 8.250 nan 0.000 0.452 271 N N 1.122 119.642 118.700 -0.301 0.000 2.039 271 N HA -0.182 4.563 4.740 0.007 0.000 0.193 271 N C 1.763 177.252 175.510 -0.036 0.000 1.044 271 N CA 1.731 54.750 53.050 -0.051 0.000 0.847 271 N CB -0.165 38.275 38.487 -0.077 0.000 1.030 271 N HN 0.499 nan 8.380 nan 0.000 0.422 272 E N -0.564 119.587 120.200 -0.083 0.000 2.153 272 E HA -0.148 4.206 4.350 0.007 0.000 0.194 272 E C 1.697 178.330 176.600 0.055 0.000 0.988 272 E CA 0.960 57.355 56.400 -0.008 0.000 0.811 272 E CB -0.098 29.599 29.700 -0.005 0.000 0.746 272 E HN 0.450 nan 8.360 nan 0.000 0.466 273 A N 1.224 124.075 122.820 0.051 0.000 1.855 273 A HA -0.084 4.240 4.320 0.007 0.000 0.215 273 A C 2.459 180.146 177.584 0.173 0.000 1.191 273 A CA 1.649 53.798 52.037 0.188 0.000 0.613 273 A CB -0.986 18.227 19.000 0.356 0.000 0.829 273 A HN 0.386 nan 8.150 nan 0.000 0.442 274 A N -0.357 122.563 122.820 0.166 0.000 2.009 274 A HA -0.285 4.039 4.320 0.007 0.000 0.222 274 A C 2.258 179.920 177.584 0.130 0.000 1.175 274 A CA 1.964 54.128 52.037 0.212 0.000 0.651 274 A CB -0.580 18.614 19.000 0.324 0.000 0.815 274 A HN 0.530 nan 8.150 nan 0.000 0.459 275 R N -0.637 119.923 120.500 0.099 0.000 2.062 275 R HA -0.048 4.296 4.340 0.007 0.000 0.229 275 R C 2.114 178.483 176.300 0.115 0.000 1.128 275 R CA 1.496 57.645 56.100 0.081 0.000 0.960 275 R CB -0.480 29.857 30.300 0.062 0.000 0.855 275 R HN 0.655 nan 8.270 nan 0.000 0.432 276 I N 1.160 121.824 120.570 0.158 0.000 2.087 276 I HA -0.118 4.056 4.170 0.007 0.000 0.231 276 I C 1.470 177.721 176.117 0.223 0.000 1.058 276 I CA 0.729 62.167 61.300 0.230 0.000 1.328 276 I CB -1.003 37.181 38.000 0.307 0.000 1.079 276 I HN -0.058 nan 8.210 nan 0.000 0.397 277 V N -0.117 119.898 119.914 0.167 0.000 2.488 277 V HA 0.543 4.667 4.120 0.007 0.000 0.277 277 V C 1.008 177.129 176.094 0.045 0.000 1.046 277 V CA -0.070 62.236 62.300 0.008 0.000 0.986 277 V CB 0.903 32.690 31.823 -0.059 0.000 0.989 277 V HN 0.359 nan 8.190 nan 0.000 0.475 278 A N 5.961 128.787 122.820 0.010 0.000 1.843 278 A HA 0.337 4.662 4.320 0.007 0.000 0.213 278 A C 1.001 178.615 177.584 0.050 0.000 1.202 278 A CA 0.808 52.863 52.037 0.031 0.000 0.607 278 A CB -0.425 18.578 19.000 0.006 0.000 0.847 278 A HN 0.831 nan 8.150 nan 0.000 0.445 279 L N -0.389 120.865 121.223 0.052 0.000 2.352 279 L HA 0.588 4.932 4.340 0.007 0.000 0.269 279 L C -0.709 176.314 176.870 0.255 0.000 1.034 279 L CA -0.853 54.060 54.840 0.122 0.000 0.806 279 L CB 1.807 43.923 42.059 0.095 0.000 1.244 279 L HN 0.085 nan 8.230 nan 0.000 0.447 280 V N 0.576 120.613 119.914 0.206 0.000 3.046 280 V HA 0.419 4.543 4.120 0.007 0.000 0.316 280 V C -0.450 175.663 176.094 0.031 0.000 1.104 280 V CA -0.942 61.426 62.300 0.113 0.000 1.006 280 V CB 2.365 34.232 31.823 0.073 0.000 1.058 280 V HN 0.584 nan 8.190 nan 0.000 0.440 281 K N 2.224 122.456 120.400 -0.280 0.000 2.339 281 K HA 0.527 4.851 4.320 0.007 0.000 0.264 281 K C 0.230 176.615 176.600 -0.359 0.000 0.986 281 K CA 0.034 56.099 56.287 -0.370 0.000 0.866 281 K CB 0.805 32.782 32.500 -0.873 0.000 1.103 281 K HN 0.983 nan 8.250 nan 0.000 0.441 282 N N 0.000 118.567 118.700 -0.221 0.000 1.763 282 N HA 0.000 4.744 4.740 0.007 0.000 0.220 282 N CA 0.000 52.883 53.050 -0.278 0.000 0.885 282 N CB 0.000 38.453 38.487 -0.058 0.000 1.341 282 N HN 0.000 nan 8.380 nan 0.000 0.667