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 1rry_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDTIFLKGM RFYGYHGALS AENEIGQIFK VDVTLKVDLS EAGRTDNVID DATA SEQUENCE TVHYGEVFEE VKSIMEGKAV NLLEHLAERI ANRINSQYNR VMETKVRITK DATA SEQUENCE ENPPIPGHYD GVGIEIVREN K 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 Q N 0.871 120.686 119.800 0.024 0.000 2.157 2 Q HA 0.207 4.547 4.340 -0.000 0.000 0.229 2 Q C -0.909 175.113 176.000 0.038 0.000 0.827 2 Q CA -0.308 55.511 55.803 0.027 0.000 1.055 2 Q CB 0.928 29.678 28.738 0.021 0.000 1.157 2 Q HN 0.519 nan 8.270 nan 0.000 0.482 3 D N 1.671 122.097 120.400 0.042 0.000 2.341 3 D HA 0.227 4.867 4.640 -0.000 0.000 0.245 3 D C 0.271 176.614 176.300 0.071 0.000 1.106 3 D CA 0.509 54.543 54.000 0.056 0.000 0.905 3 D CB 1.326 42.153 40.800 0.046 0.000 1.202 3 D HN 0.120 nan 8.370 nan 0.000 0.426 4 T N -1.956 112.661 114.554 0.105 0.000 2.853 4 T HA 0.684 5.033 4.350 -0.000 0.000 0.311 4 T C -0.510 174.299 174.700 0.182 0.000 1.307 4 T CA -0.843 61.339 62.100 0.137 0.000 1.019 4 T CB 0.690 69.652 68.868 0.157 0.000 1.264 4 T HN 0.222 nan 8.240 nan 0.000 0.497 5 I N 2.290 122.952 120.570 0.153 0.000 2.530 5 I HA 0.750 4.920 4.170 -0.000 0.000 0.297 5 I C -1.004 175.199 176.117 0.144 0.000 1.011 5 I CA -1.190 60.163 61.300 0.089 0.000 1.107 5 I CB 1.683 39.730 38.000 0.080 0.000 1.285 5 I HN 0.808 nan 8.210 nan 0.000 0.436 6 F N 4.691 124.649 119.950 0.014 0.000 2.626 6 F HA 0.832 5.359 4.527 -0.000 0.000 0.311 6 F C -1.814 173.941 175.800 -0.075 0.000 1.088 6 F CA -1.254 56.734 58.000 -0.021 0.000 0.949 6 F CB 1.162 40.147 39.000 -0.024 0.000 1.322 6 F HN 0.068 nan 8.300 nan 0.000 0.461 7 L N 3.214 124.560 121.223 0.205 0.000 2.406 7 L HA 0.490 4.830 4.340 -0.000 0.000 0.270 7 L C -0.935 176.048 176.870 0.188 0.000 0.982 7 L CA -0.402 54.516 54.840 0.130 0.000 0.843 7 L CB 2.047 44.192 42.059 0.143 0.000 1.225 7 L HN 0.624 nan 8.230 nan 0.000 0.412 8 K N 1.975 122.482 120.400 0.178 0.000 2.259 8 K HA 0.721 5.041 4.320 -0.000 0.000 0.252 8 K C 0.689 177.341 176.600 0.087 0.000 0.936 8 K CA -0.604 55.759 56.287 0.126 0.000 0.810 8 K CB 2.037 34.597 32.500 0.099 0.000 1.143 8 K HN 0.655 nan 8.250 nan 0.000 0.427 9 G N 2.221 111.068 108.800 0.078 0.000 2.198 9 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 9 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 9 G C 0.083 175.015 174.900 0.053 0.000 1.025 9 G CA 0.040 45.174 45.100 0.057 0.000 0.769 9 G HN 0.526 nan 8.290 nan 0.000 0.507 10 M N -0.186 119.477 119.600 0.106 0.000 2.239 10 M HA 0.317 4.796 4.480 -0.000 0.000 0.348 10 M C 0.961 177.221 176.300 -0.067 0.000 1.239 10 M CA 0.735 56.080 55.300 0.076 0.000 1.114 10 M CB 0.477 33.281 32.600 0.339 0.000 1.641 10 M HN 0.263 nan 8.290 nan 0.000 0.453 11 R N 3.029 123.291 120.500 -0.397 0.000 2.561 11 R HA 0.697 5.037 4.340 -0.000 0.000 0.297 11 R C -1.636 174.285 176.300 -0.632 0.000 0.969 11 R CA -0.496 55.429 56.100 -0.292 0.000 0.879 11 R CB 1.740 31.989 30.300 -0.086 0.000 1.178 11 R HN 0.467 nan 8.270 nan 0.000 0.445 12 F N 0.846 120.909 119.950 0.189 0.000 2.599 12 F HA 0.344 4.871 4.527 -0.000 0.000 0.311 12 F C -0.754 175.207 175.800 0.267 0.000 1.076 12 F CA -1.071 57.044 58.000 0.190 0.000 0.937 12 F CB 1.484 40.546 39.000 0.103 0.000 1.282 12 F HN 0.353 nan 8.300 nan 0.000 0.460 13 Y N 1.317 121.791 120.300 0.290 0.000 2.369 13 Y HA 0.692 5.242 4.550 -0.000 0.000 0.337 13 Y C 0.006 175.980 175.900 0.123 0.000 0.961 13 Y CA -0.522 57.688 58.100 0.183 0.000 1.186 13 Y CB 0.901 39.403 38.460 0.070 0.000 1.139 13 Y HN 0.680 nan 8.280 nan 0.000 0.494 14 G N 2.954 111.738 108.800 -0.026 0.000 3.042 14 G HA2 0.300 4.260 3.960 -0.000 0.000 0.278 14 G HA3 0.300 4.260 3.960 -0.000 0.000 0.278 14 G C -1.555 173.071 174.900 -0.457 0.000 1.371 14 G CA -0.645 44.343 45.100 -0.186 0.000 1.009 14 G HN 0.523 nan 8.290 nan 0.000 0.523 15 Y N 0.074 120.189 120.300 -0.308 0.000 2.706 15 Y HA 0.308 4.858 4.550 -0.000 0.000 0.255 15 Y C 0.829 176.652 175.900 -0.128 0.000 1.163 15 Y CA -0.758 57.261 58.100 -0.135 0.000 1.174 15 Y CB -0.072 38.337 38.460 -0.086 0.000 1.200 15 Y HN 0.305 nan 8.280 nan 0.000 0.544 16 H N 0.540 119.740 119.070 0.217 0.000 2.690 16 H HA 0.622 5.177 4.556 -0.000 0.000 0.365 16 H C 0.680 176.166 175.328 0.263 0.000 1.142 16 H CA 0.519 56.670 56.048 0.171 0.000 1.417 16 H CB 1.300 31.052 29.762 -0.017 0.000 1.446 16 H HN 0.426 nan 8.280 nan 0.000 0.599 17 G N -1.087 107.881 108.800 0.280 0.000 2.322 17 G HA2 0.253 4.213 3.960 -0.000 0.000 0.289 17 G HA3 0.253 4.213 3.960 -0.000 0.000 0.289 17 G C 0.176 175.143 174.900 0.111 0.000 1.687 17 G CA -0.194 45.014 45.100 0.180 0.000 0.944 17 G HN 0.658 nan 8.290 nan 0.000 0.718 18 A N 0.467 123.333 122.820 0.076 0.000 2.209 18 A HA 0.447 4.767 4.320 -0.000 0.000 0.212 18 A C 0.981 178.588 177.584 0.037 0.000 1.158 18 A CA 1.160 53.226 52.037 0.047 0.000 0.742 18 A CB -0.103 18.915 19.000 0.030 0.000 0.790 18 A HN 1.538 nan 8.150 nan 0.000 0.472 19 L N -0.731 120.518 121.223 0.042 0.000 2.317 19 L HA 0.486 4.826 4.340 -0.000 0.000 0.281 19 L C 1.119 178.016 176.870 0.045 0.000 1.024 19 L CA 0.161 55.021 54.840 0.034 0.000 0.810 19 L CB 1.198 43.272 42.059 0.026 0.000 1.240 19 L HN 0.125 nan 8.230 nan 0.000 0.427 20 S N 3.213 118.936 115.700 0.038 0.000 2.370 20 S HA -0.175 4.294 4.470 -0.000 0.000 0.226 20 S C 1.794 176.425 174.600 0.052 0.000 1.033 20 S CA 1.509 59.734 58.200 0.041 0.000 1.011 20 S CB -0.382 62.836 63.200 0.030 0.000 0.852 20 S HN 0.840 nan 8.310 nan 0.000 0.457 21 A N 1.125 123.973 122.820 0.046 0.000 2.015 21 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 21 A C 2.024 179.649 177.584 0.069 0.000 1.163 21 A CA 1.326 53.395 52.037 0.053 0.000 0.646 21 A CB -0.463 18.560 19.000 0.039 0.000 0.806 21 A HN 0.537 nan 8.150 nan 0.000 0.448 22 E N 0.256 120.492 120.200 0.061 0.000 2.031 22 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 22 E C 1.499 178.169 176.600 0.117 0.000 0.994 22 E CA 1.311 57.748 56.400 0.060 0.000 0.800 22 E CB -0.132 29.601 29.700 0.054 0.000 0.752 22 E HN 0.628 nan 8.360 nan 0.000 0.447 23 N N 0.702 119.487 118.700 0.141 0.000 2.443 23 N HA -0.182 4.558 4.740 -0.000 0.000 0.184 23 N C 1.580 177.254 175.510 0.272 0.000 1.037 23 N CA 0.765 53.941 53.050 0.209 0.000 0.896 23 N CB -0.134 38.432 38.487 0.131 0.000 0.959 23 N HN 0.362 nan 8.380 nan 0.000 0.442 24 E N 0.818 121.132 120.200 0.191 0.000 2.076 24 E HA 0.018 4.368 4.350 -0.000 0.000 0.190 24 E C 1.776 178.547 176.600 0.285 0.000 0.979 24 E CA 0.483 56.982 56.400 0.165 0.000 0.807 24 E CB 0.151 29.908 29.700 0.096 0.000 0.761 24 E HN 0.239 nan 8.360 nan 0.000 0.454 25 I N 0.008 120.738 120.570 0.267 0.000 2.731 25 I HA 0.145 4.315 4.170 -0.000 0.000 0.260 25 I C 1.163 177.416 176.117 0.226 0.000 1.138 25 I CA 0.585 62.042 61.300 0.262 0.000 1.461 25 I CB 0.296 38.376 38.000 0.133 0.000 1.128 25 I HN 0.322 nan 8.210 nan 0.000 0.438 26 G N 1.579 110.368 108.800 -0.017 0.000 2.796 26 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.571 26 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.571 26 G C -0.667 173.855 174.900 -0.629 0.000 1.370 26 G CA 0.000 44.730 45.100 -0.617 0.000 0.856 26 G HN 0.527 nan 8.290 nan 0.000 0.538 27 Q N -1.983 117.136 119.800 -1.135 0.000 2.907 27 Q HA 0.638 4.978 4.340 -0.000 0.000 0.310 27 Q C -1.210 174.209 176.000 -0.968 0.000 0.861 27 Q CA -1.224 54.015 55.803 -0.940 0.000 0.769 27 Q CB 0.928 29.325 28.738 -0.569 0.000 1.465 27 Q HN 0.817 nan 8.270 nan 0.000 0.449 28 I N 1.449 121.738 120.570 -0.469 0.000 2.365 28 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 28 I C -0.846 175.160 176.117 -0.185 0.000 1.004 28 I CA -0.320 60.899 61.300 -0.135 0.000 1.311 28 I CB 0.402 38.423 38.000 0.035 0.000 1.401 28 I HN 0.518 nan 8.210 nan 0.000 0.491 29 F N 5.567 125.536 119.950 0.030 0.000 2.444 29 F HA 0.392 4.919 4.527 -0.000 0.000 0.342 29 F C 0.512 176.398 175.800 0.142 0.000 1.121 29 F CA -0.737 57.315 58.000 0.087 0.000 0.997 29 F CB 1.331 40.410 39.000 0.131 0.000 1.130 29 F HN 0.265 nan 8.300 nan 0.000 0.454 30 K N 3.607 124.156 120.400 0.248 0.000 2.213 30 K HA 0.698 5.018 4.320 -0.000 0.000 0.270 30 K C -1.573 175.156 176.600 0.215 0.000 1.002 30 K CA -0.371 56.028 56.287 0.187 0.000 0.868 30 K CB 1.361 33.921 32.500 0.100 0.000 1.093 30 K HN 0.537 nan 8.250 nan 0.000 0.454 31 V N 3.907 123.967 119.914 0.244 0.000 2.540 31 V HA 0.295 4.415 4.120 -0.000 0.000 0.302 31 V C -0.851 175.346 176.094 0.172 0.000 1.035 31 V CA -0.948 61.482 62.300 0.216 0.000 0.873 31 V CB 1.925 33.911 31.823 0.271 0.000 0.992 31 V HN 0.786 nan 8.190 nan 0.000 0.428 32 D N 3.184 123.656 120.400 0.121 0.000 2.408 32 D HA 0.551 5.191 4.640 -0.000 0.000 0.243 32 D C -0.962 175.394 176.300 0.094 0.000 1.075 32 D CA -0.123 53.940 54.000 0.104 0.000 0.832 32 D CB 2.666 43.508 40.800 0.069 0.000 1.162 32 D HN 0.242 nan 8.370 nan 0.000 0.515 33 V N 2.094 122.076 119.914 0.113 0.000 2.540 33 V HA 0.474 4.594 4.120 -0.000 0.000 0.302 33 V C -0.086 176.080 176.094 0.119 0.000 1.035 33 V CA -0.339 62.020 62.300 0.098 0.000 0.873 33 V CB 2.202 34.081 31.823 0.093 0.000 0.992 33 V HN 0.522 nan 8.190 nan 0.000 0.428 34 T N 6.372 120.983 114.554 0.095 0.000 2.890 34 T HA 0.605 4.955 4.350 -0.000 0.000 0.295 34 T C -0.650 174.099 174.700 0.082 0.000 0.993 34 T CA -0.354 61.813 62.100 0.112 0.000 0.979 34 T CB 0.913 69.830 68.868 0.083 0.000 0.967 34 T HN 0.336 nan 8.240 nan 0.000 0.441 35 L N 2.729 124.003 121.223 0.086 0.000 2.317 35 L HA 0.578 4.918 4.340 -0.000 0.000 0.281 35 L C 0.317 177.222 176.870 0.059 0.000 1.024 35 L CA -1.088 53.786 54.840 0.056 0.000 0.810 35 L CB 1.797 43.872 42.059 0.026 0.000 1.240 35 L HN 0.457 nan 8.230 nan 0.000 0.427 36 K N 3.048 123.476 120.400 0.046 0.000 2.263 36 K HA 0.543 4.862 4.320 -0.000 0.000 0.282 36 K C -1.502 175.121 176.600 0.038 0.000 1.089 36 K CA -0.307 56.006 56.287 0.043 0.000 0.907 36 K CB 0.743 33.265 32.500 0.036 0.000 1.148 36 K HN 0.421 nan 8.250 nan 0.000 0.470 37 V N 3.736 123.673 119.914 0.037 0.000 2.733 37 V HA 0.112 4.232 4.120 -0.000 0.000 0.306 37 V C -0.613 175.498 176.094 0.028 0.000 1.084 37 V CA -1.136 61.181 62.300 0.029 0.000 0.905 37 V CB 1.765 33.598 31.823 0.016 0.000 1.010 37 V HN 0.817 nan 8.190 nan 0.000 0.424 38 D N 3.759 124.174 120.400 0.025 0.000 2.371 38 D HA 0.224 4.864 4.640 -0.000 0.000 0.256 38 D C 0.305 176.616 176.300 0.018 0.000 1.193 38 D CA 0.084 54.097 54.000 0.022 0.000 0.881 38 D CB 1.257 42.069 40.800 0.020 0.000 1.143 38 D HN 0.525 nan 8.370 nan 0.000 0.473 39 L N 3.107 124.342 121.223 0.019 0.000 2.910 39 L HA 0.033 4.373 4.340 -0.000 0.000 0.252 39 L C 2.228 179.106 176.870 0.013 0.000 1.195 39 L CA -0.311 54.537 54.840 0.014 0.000 1.003 39 L CB 0.091 42.161 42.059 0.019 0.000 1.328 39 L HN 0.287 nan 8.230 nan 0.000 0.540 40 S N -0.518 115.190 115.700 0.014 0.000 2.345 40 S HA -0.190 4.280 4.470 -0.000 0.000 0.220 40 S C 1.681 176.286 174.600 0.009 0.000 1.031 40 S CA 1.017 59.224 58.200 0.012 0.000 0.996 40 S CB -0.155 63.052 63.200 0.012 0.000 0.882 40 S HN 0.465 nan 8.310 nan 0.000 0.445 41 E N 1.676 121.881 120.200 0.008 0.000 2.033 41 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 41 E C 2.413 179.015 176.600 0.003 0.000 1.011 41 E CA 1.286 57.690 56.400 0.006 0.000 0.815 41 E CB -0.478 29.226 29.700 0.006 0.000 0.755 41 E HN 0.670 nan 8.360 nan 0.000 0.451 42 A N 0.571 123.391 122.820 0.001 0.000 1.972 42 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 42 A C 2.310 179.892 177.584 -0.002 0.000 1.169 42 A CA 1.761 53.795 52.037 -0.005 0.000 0.635 42 A CB -0.858 18.134 19.000 -0.014 0.000 0.810 42 A HN 0.416 nan 8.150 nan 0.000 0.446 43 G N -0.603 108.199 108.800 0.003 0.000 2.421 43 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 43 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 43 G C 1.718 176.622 174.900 0.006 0.000 1.143 43 G CA 0.932 46.036 45.100 0.007 0.000 0.784 43 G HN 0.596 nan 8.290 nan 0.000 0.541 44 R N 0.435 120.939 120.500 0.005 0.000 2.075 44 R HA -0.037 4.303 4.340 -0.000 0.000 0.220 44 R C 2.703 179.005 176.300 0.003 0.000 1.118 44 R CA 1.985 58.088 56.100 0.005 0.000 0.986 44 R CB -0.820 29.483 30.300 0.005 0.000 0.884 44 R HN 0.358 nan 8.270 nan 0.000 0.439 45 T N -2.023 112.532 114.554 0.002 0.000 2.904 45 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 45 T C 0.781 175.480 174.700 -0.001 0.000 1.059 45 T CA 1.242 63.342 62.100 0.001 0.000 1.137 45 T CB -0.228 68.639 68.868 -0.000 0.000 0.879 45 T HN 0.469 nan 8.240 nan 0.000 0.467 46 D N 0.451 120.850 120.400 -0.002 0.000 3.090 46 D HA -0.151 4.489 4.640 -0.000 0.000 0.215 46 D C -0.615 175.681 176.300 -0.006 0.000 1.140 46 D CA 0.443 54.441 54.000 -0.003 0.000 0.937 46 D CB -1.973 38.827 40.800 -0.000 0.000 1.108 46 D HN 0.509 nan 8.370 nan 0.000 0.420 47 N N 0.364 119.060 118.700 -0.007 0.000 2.439 47 N HA 0.205 4.944 4.740 -0.000 0.000 0.249 47 N C 1.191 176.693 175.510 -0.014 0.000 1.003 47 N CA -0.068 52.977 53.050 -0.009 0.000 0.942 47 N CB 1.540 40.023 38.487 -0.007 0.000 1.115 47 N HN 0.074 nan 8.380 nan 0.000 0.505 48 V N 4.899 124.804 119.914 -0.016 0.000 2.944 48 V HA -0.160 3.960 4.120 -0.000 0.000 0.265 48 V C 1.715 177.800 176.094 -0.015 0.000 1.125 48 V CA 1.307 63.596 62.300 -0.019 0.000 1.145 48 V CB -0.513 31.308 31.823 -0.003 0.000 0.725 48 V HN 0.647 nan 8.190 nan 0.000 0.510 49 I N -0.070 120.492 120.570 -0.013 0.000 3.428 49 I HA 0.036 4.206 4.170 -0.000 0.000 0.286 49 I C 1.223 177.342 176.117 0.003 0.000 1.287 49 I CA 1.112 62.409 61.300 -0.005 0.000 1.396 49 I CB -0.125 37.870 38.000 -0.008 0.000 1.062 49 I HN 0.276 nan 8.210 nan 0.000 0.471 50 D N -0.141 120.257 120.400 -0.002 0.000 2.368 50 D HA 0.148 4.788 4.640 -0.000 0.000 0.218 50 D C 0.641 176.940 176.300 -0.002 0.000 1.112 50 D CA 0.296 54.297 54.000 0.001 0.000 0.834 50 D CB 0.369 41.169 40.800 -0.001 0.000 0.953 50 D HN 0.230 nan 8.370 nan 0.000 0.505 51 T N -1.301 113.246 114.554 -0.011 0.000 2.654 51 T HA 0.447 4.797 4.350 -0.000 0.000 0.289 51 T C -1.447 173.231 174.700 -0.036 0.000 1.062 51 T CA -0.533 61.548 62.100 -0.032 0.000 1.041 51 T CB 1.439 70.264 68.868 -0.070 0.000 1.417 51 T HN -0.312 nan 8.240 nan 0.000 0.510 52 V N 2.675 122.532 119.914 -0.096 0.000 2.328 52 V HA 0.371 4.491 4.120 -0.000 0.000 0.278 52 V C -0.192 175.761 176.094 -0.235 0.000 1.021 52 V CA -0.732 61.474 62.300 -0.157 0.000 0.838 52 V CB 0.380 32.042 31.823 -0.268 0.000 0.999 52 V HN 0.925 nan 8.190 nan 0.000 0.447 53 H N 4.122 123.035 119.070 -0.262 0.000 2.975 53 H HA 0.134 4.690 4.556 -0.000 0.000 0.303 53 H C 0.584 175.773 175.328 -0.230 0.000 1.023 53 H CA 0.238 56.098 56.048 -0.314 0.000 1.473 53 H CB 0.492 30.170 29.762 -0.140 0.000 1.498 53 H HN 0.641 nan 8.280 nan 0.000 0.549 54 Y N 2.239 122.301 120.300 -0.396 0.000 2.242 54 Y HA -0.026 4.524 4.550 -0.000 0.000 0.291 54 Y C 2.552 178.378 175.900 -0.125 0.000 1.137 54 Y CA 0.535 58.486 58.100 -0.248 0.000 1.181 54 Y CB -0.679 37.628 38.460 -0.256 0.000 0.989 54 Y HN 0.702 nan 8.280 nan 0.000 0.527 55 G N 0.578 109.347 108.800 -0.051 0.000 2.469 55 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.219 55 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.219 55 G C 1.434 176.528 174.900 0.323 0.000 1.150 55 G CA 1.316 46.524 45.100 0.181 0.000 0.763 55 G HN 0.504 nan 8.290 nan 0.000 0.561 56 E N -0.219 120.194 120.200 0.355 0.000 2.072 56 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 56 E C 2.739 179.481 176.600 0.237 0.000 0.985 56 E CA 0.801 57.376 56.400 0.292 0.000 0.801 56 E CB -0.120 29.767 29.700 0.312 0.000 0.750 56 E HN 0.298 nan 8.360 nan 0.000 0.452 57 V N 1.176 121.187 119.914 0.161 0.000 2.407 57 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 57 V C 2.009 178.202 176.094 0.165 0.000 1.055 57 V CA 1.689 64.053 62.300 0.106 0.000 1.049 57 V CB -0.482 31.347 31.823 0.010 0.000 0.662 57 V HN 0.258 nan 8.190 nan 0.000 0.455 58 F N 1.051 121.059 119.950 0.097 0.000 2.216 58 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 58 F C 2.361 178.241 175.800 0.134 0.000 1.085 58 F CA 1.575 59.653 58.000 0.129 0.000 1.326 58 F CB -0.061 39.015 39.000 0.127 0.000 1.027 58 F HN 0.113 nan 8.300 nan 0.000 0.497 59 E N 0.681 120.983 120.200 0.170 0.000 2.072 59 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 59 E C 2.160 178.727 176.600 -0.054 0.000 0.985 59 E CA 1.319 57.759 56.400 0.067 0.000 0.801 59 E CB -0.439 29.351 29.700 0.150 0.000 0.750 59 E HN 0.525 nan 8.360 nan 0.000 0.452 60 E N 0.467 120.663 120.200 -0.007 0.000 2.110 60 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 60 E C 2.339 178.849 176.600 -0.149 0.000 0.988 60 E CA 0.661 57.038 56.400 -0.038 0.000 0.804 60 E CB -0.304 29.423 29.700 0.046 0.000 0.745 60 E HN 0.128 nan 8.360 nan 0.000 0.458 61 V N 1.779 121.568 119.914 -0.208 0.000 2.323 61 V HA -0.235 3.885 4.120 -0.000 0.000 0.244 61 V C 2.574 178.285 176.094 -0.638 0.000 1.041 61 V CA 1.957 64.049 62.300 -0.347 0.000 1.025 61 V CB -0.551 31.122 31.823 -0.250 0.000 0.656 61 V HN 0.214 nan 8.190 nan 0.000 0.451 62 K N 1.398 121.390 120.400 -0.680 0.000 2.009 62 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 62 K C 2.403 178.766 176.600 -0.395 0.000 1.049 62 K CA 2.206 58.101 56.287 -0.653 0.000 0.929 62 K CB -0.502 31.767 32.500 -0.385 0.000 0.714 62 K HN 0.526 nan 8.250 nan 0.000 0.440 63 S N 0.188 115.742 115.700 -0.244 0.000 2.400 63 S HA -0.150 4.320 4.470 -0.000 0.000 0.232 63 S C 1.975 176.477 174.600 -0.164 0.000 1.025 63 S CA 1.373 59.487 58.200 -0.143 0.000 0.993 63 S CB -0.462 62.685 63.200 -0.088 0.000 0.808 63 S HN 0.429 nan 8.310 nan 0.000 0.478 64 I N 0.279 120.704 120.570 -0.242 0.000 2.400 64 I HA -0.032 4.138 4.170 -0.000 0.000 0.248 64 I C 2.552 178.499 176.117 -0.284 0.000 1.109 64 I CA 0.746 61.902 61.300 -0.239 0.000 1.425 64 I CB -0.240 37.605 38.000 -0.257 0.000 1.094 64 I HN 0.296 nan 8.210 nan 0.000 0.425 65 M N 0.248 119.577 119.600 -0.451 0.000 2.132 65 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 65 M C 1.368 177.580 176.300 -0.147 0.000 1.065 65 M CA 1.683 56.710 55.300 -0.454 0.000 1.122 65 M CB -1.059 30.951 32.600 -0.984 0.000 1.365 65 M HN 0.156 nan 8.290 nan 0.000 0.411 66 E N 0.204 120.313 120.200 -0.152 0.000 2.335 66 E HA 0.266 4.616 4.350 -0.000 0.000 0.191 66 E C 0.804 177.416 176.600 0.021 0.000 1.077 66 E CA -0.463 55.946 56.400 0.014 0.000 1.010 66 E CB 0.017 29.767 29.700 0.084 0.000 1.141 66 E HN 0.390 nan 8.360 nan 0.000 0.452 67 G N 0.890 109.697 108.800 0.012 0.000 2.828 67 G HA2 0.131 4.090 3.960 -0.000 0.000 0.244 67 G HA3 0.131 4.090 3.960 -0.000 0.000 0.244 67 G C -0.486 174.454 174.900 0.068 0.000 1.365 67 G CA -0.688 44.425 45.100 0.021 0.000 1.041 67 G HN 0.105 nan 8.290 nan 0.000 0.560 68 K N -0.055 120.379 120.400 0.056 0.000 2.561 68 K HA 0.230 4.549 4.320 -0.000 0.000 0.280 68 K C 0.165 176.858 176.600 0.154 0.000 0.975 68 K CA 0.192 56.520 56.287 0.069 0.000 1.024 68 K CB 0.219 32.750 32.500 0.052 0.000 0.883 68 K HN 0.439 nan 8.250 nan 0.000 0.496 69 A N 4.451 127.329 122.820 0.097 0.000 2.404 69 A HA 0.339 4.659 4.320 -0.000 0.000 0.273 69 A C 0.206 177.944 177.584 0.256 0.000 1.144 69 A CA -0.512 51.617 52.037 0.154 0.000 0.806 69 A CB 0.110 19.129 19.000 0.031 0.000 1.080 69 A HN 0.642 nan 8.150 nan 0.000 0.509 70 V N 1.203 121.373 119.914 0.428 0.000 3.369 70 V HA 0.521 4.641 4.120 -0.000 0.000 0.301 70 V C 0.795 176.996 176.094 0.179 0.000 1.184 70 V CA -0.704 61.725 62.300 0.216 0.000 1.013 70 V CB 0.972 32.919 31.823 0.207 0.000 1.230 70 V HN 0.751 nan 8.190 nan 0.000 0.464 71 N N -0.469 118.288 118.700 0.093 0.000 2.322 71 N HA 0.297 5.037 4.740 -0.000 0.000 0.186 71 N C 0.311 175.874 175.510 0.088 0.000 1.037 71 N CA 0.693 53.790 53.050 0.078 0.000 0.869 71 N CB -0.170 38.328 38.487 0.018 0.000 1.036 71 N HN 0.571 nan 8.380 nan 0.000 0.439 72 L N 1.648 122.907 121.223 0.061 0.000 2.334 72 L HA 0.339 4.679 4.340 -0.000 0.000 0.275 72 L C 1.627 178.533 176.870 0.060 0.000 1.036 72 L CA -0.446 54.433 54.840 0.064 0.000 0.807 72 L CB 1.781 43.864 42.059 0.040 0.000 1.231 72 L HN -0.011 nan 8.230 nan 0.000 0.438 73 L N 0.775 122.037 121.223 0.065 0.000 2.191 73 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 73 L C 1.941 178.819 176.870 0.013 0.000 1.103 73 L CA 1.128 55.995 54.840 0.046 0.000 0.769 73 L CB -0.244 41.867 42.059 0.085 0.000 0.908 73 L HN 0.747 nan 8.230 nan 0.000 0.438 74 E N -0.872 119.348 120.200 0.034 0.000 2.153 74 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 74 E C 2.036 178.666 176.600 0.051 0.000 0.988 74 E CA 0.926 57.346 56.400 0.033 0.000 0.811 74 E CB -0.128 29.595 29.700 0.038 0.000 0.746 74 E HN 0.397 nan 8.360 nan 0.000 0.466 75 H N -0.257 118.777 119.070 -0.060 0.000 2.403 75 H HA 0.092 4.648 4.556 -0.000 0.000 0.298 75 H C 1.680 176.938 175.328 -0.117 0.000 1.059 75 H CA 1.122 57.125 56.048 -0.075 0.000 1.363 75 H CB -0.024 29.697 29.762 -0.069 0.000 1.410 75 H HN 0.087 nan 8.280 nan 0.000 0.528 76 L N -0.599 120.518 121.223 -0.177 0.000 2.056 76 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 76 L C 2.745 179.481 176.870 -0.223 0.000 1.078 76 L CA 1.083 55.743 54.840 -0.300 0.000 0.749 76 L CB -0.578 41.253 42.059 -0.380 0.000 0.901 76 L HN 0.337 nan 8.230 nan 0.000 0.433 77 A N -0.312 122.428 122.820 -0.134 0.000 1.930 77 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 77 A C 2.191 179.723 177.584 -0.087 0.000 1.175 77 A CA 1.728 53.712 52.037 -0.087 0.000 0.627 77 A CB -0.383 18.594 19.000 -0.039 0.000 0.815 77 A HN 0.356 nan 8.150 nan 0.000 0.443 78 E N -0.094 120.049 120.200 -0.095 0.000 2.106 78 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 78 E C 2.201 178.723 176.600 -0.130 0.000 0.984 78 E CA 1.071 57.421 56.400 -0.084 0.000 0.806 78 E CB -0.123 29.548 29.700 -0.047 0.000 0.750 78 E HN 0.568 nan 8.360 nan 0.000 0.458 79 R N -0.373 119.994 120.500 -0.222 0.000 2.090 79 R HA 0.033 4.373 4.340 -0.000 0.000 0.228 79 R C 2.321 178.530 176.300 -0.152 0.000 1.110 79 R CA 1.173 57.136 56.100 -0.228 0.000 0.973 79 R CB -0.172 29.927 30.300 -0.334 0.000 0.869 79 R HN 0.271 nan 8.270 nan 0.000 0.440 80 I N 0.360 120.843 120.570 -0.145 0.000 2.233 80 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 80 I C 2.575 178.661 176.117 -0.052 0.000 1.093 80 I CA 1.122 62.360 61.300 -0.104 0.000 1.380 80 I CB -0.366 37.569 38.000 -0.108 0.000 1.067 80 I HN 0.146 nan 8.210 nan 0.000 0.413 81 A N 0.760 123.553 122.820 -0.045 0.000 1.902 81 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 81 A C 2.173 179.753 177.584 -0.007 0.000 1.181 81 A CA 2.174 54.202 52.037 -0.015 0.000 0.623 81 A CB -1.016 17.976 19.000 -0.014 0.000 0.818 81 A HN 0.567 nan 8.150 nan 0.000 0.443 82 N N -0.758 117.926 118.700 -0.028 0.000 2.188 82 N HA -0.204 4.536 4.740 -0.000 0.000 0.184 82 N C 1.992 177.494 175.510 -0.014 0.000 1.018 82 N CA 1.417 54.455 53.050 -0.021 0.000 0.858 82 N CB -0.110 38.355 38.487 -0.038 0.000 0.989 82 N HN 0.394 nan 8.380 nan 0.000 0.426 83 R N 1.061 121.548 120.500 -0.022 0.000 2.092 83 R HA 0.108 4.447 4.340 -0.000 0.000 0.231 83 R C 2.166 178.493 176.300 0.045 0.000 1.119 83 R CA 0.894 56.988 56.100 -0.010 0.000 0.970 83 R CB -0.389 29.892 30.300 -0.031 0.000 0.864 83 R HN 0.292 nan 8.270 nan 0.000 0.440 84 I N 0.607 121.227 120.570 0.083 0.000 2.233 84 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 84 I C 1.431 177.687 176.117 0.231 0.000 1.093 84 I CA 1.098 62.520 61.300 0.203 0.000 1.380 84 I CB -0.358 37.721 38.000 0.132 0.000 1.067 84 I HN 0.225 nan 8.210 nan 0.000 0.413 85 N N 0.625 119.395 118.700 0.116 0.000 2.166 85 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 85 N C 1.960 177.500 175.510 0.050 0.000 1.019 85 N CA 1.421 54.524 53.050 0.089 0.000 0.856 85 N CB -0.341 38.175 38.487 0.049 0.000 0.993 85 N HN 0.218 nan 8.380 nan 0.000 0.426 86 S N 1.146 116.855 115.700 0.015 0.000 2.402 86 S HA -0.062 4.408 4.470 -0.000 0.000 0.229 86 S C 1.787 176.336 174.600 -0.086 0.000 1.021 86 S CA 0.881 59.065 58.200 -0.028 0.000 0.974 86 S CB -0.054 63.125 63.200 -0.034 0.000 0.800 86 S HN 0.466 nan 8.310 nan 0.000 0.484 87 Q N -0.740 118.973 119.800 -0.144 0.000 2.302 87 Q HA 0.096 4.436 4.340 -0.000 0.000 0.202 87 Q C -0.551 175.055 176.000 -0.657 0.000 0.936 87 Q CA 0.635 56.181 55.803 -0.428 0.000 0.886 87 Q CB 0.224 28.610 28.738 -0.586 0.000 0.986 87 Q HN 0.564 nan 8.270 nan 0.000 0.487 88 Y N 0.260 120.564 120.300 0.006 0.000 2.326 88 Y HA 0.238 4.788 4.550 -0.000 0.000 0.331 88 Y C 0.791 176.695 175.900 0.007 0.000 0.962 88 Y CA -0.838 57.267 58.100 0.008 0.000 1.167 88 Y CB 0.793 39.262 38.460 0.015 0.000 1.148 88 Y HN -0.039 nan 8.280 nan 0.000 0.463 89 N N 2.196 120.962 118.700 0.110 0.000 2.300 89 N HA -0.107 4.633 4.740 -0.000 0.000 0.179 89 N C 1.415 176.973 175.510 0.081 0.000 1.016 89 N CA 0.690 53.782 53.050 0.070 0.000 0.876 89 N CB 0.222 38.731 38.487 0.036 0.000 0.979 89 N HN 0.690 nan 8.380 nan 0.000 0.432 90 R N 0.330 120.891 120.500 0.102 0.000 2.241 90 R HA 0.026 4.366 4.340 -0.000 0.000 0.224 90 R C 0.291 176.630 176.300 0.065 0.000 1.101 90 R CA 0.251 56.395 56.100 0.073 0.000 0.995 90 R CB 0.076 30.416 30.300 0.067 0.000 0.870 90 R HN 0.022 nan 8.270 nan 0.000 0.463 91 V N 2.347 122.315 119.914 0.090 0.000 2.387 91 V HA 0.008 4.128 4.120 -0.000 0.000 0.260 91 V C 1.199 177.328 176.094 0.059 0.000 1.054 91 V CA 0.338 62.678 62.300 0.068 0.000 0.967 91 V CB 0.963 32.839 31.823 0.087 0.000 1.036 91 V HN 0.252 nan 8.190 nan 0.000 0.481 92 M N 2.816 122.443 119.600 0.044 0.000 2.492 92 M HA 0.178 4.657 4.480 -0.000 0.000 0.262 92 M C 0.692 177.013 176.300 0.034 0.000 1.090 92 M CA 1.051 56.373 55.300 0.036 0.000 1.110 92 M CB 0.215 32.833 32.600 0.030 0.000 1.407 92 M HN 0.725 nan 8.290 nan 0.000 0.470 93 E N -0.656 119.565 120.200 0.036 0.000 2.400 93 E HA 0.240 4.590 4.350 -0.000 0.000 0.285 93 E C -1.511 175.110 176.600 0.035 0.000 1.005 93 E CA -0.425 55.994 56.400 0.032 0.000 0.816 93 E CB 1.726 31.442 29.700 0.027 0.000 1.220 93 E HN -0.121 nan 8.360 nan 0.000 0.426 94 T N 3.539 118.112 114.554 0.032 0.000 2.829 94 T HA 0.415 4.765 4.350 -0.000 0.000 0.280 94 T C -0.989 173.727 174.700 0.027 0.000 0.999 94 T CA -0.725 61.395 62.100 0.033 0.000 0.983 94 T CB 1.241 70.129 68.868 0.034 0.000 0.968 94 T HN 0.359 nan 8.240 nan 0.000 0.446 95 K N 3.008 123.427 120.400 0.031 0.000 2.502 95 K HA 0.611 4.931 4.320 -0.000 0.000 0.254 95 K C -1.593 175.024 176.600 0.029 0.000 0.947 95 K CA -0.623 55.680 56.287 0.026 0.000 0.834 95 K CB 1.050 33.566 32.500 0.028 0.000 1.112 95 K HN 0.378 nan 8.250 nan 0.000 0.427 96 V N 4.587 124.513 119.914 0.020 0.000 2.448 96 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 96 V C -0.391 175.717 176.094 0.023 0.000 1.025 96 V CA -0.921 61.392 62.300 0.021 0.000 0.859 96 V CB 1.362 33.186 31.823 0.002 0.000 0.988 96 V HN 0.784 nan 8.190 nan 0.000 0.431 97 R N 5.017 125.538 120.500 0.036 0.000 2.439 97 R HA 0.753 5.093 4.340 -0.000 0.000 0.310 97 R C -1.647 174.688 176.300 0.058 0.000 0.955 97 R CA -0.555 55.568 56.100 0.039 0.000 0.853 97 R CB 1.347 31.669 30.300 0.036 0.000 1.171 97 R HN 0.751 nan 8.270 nan 0.000 0.449 98 I N 3.085 123.692 120.570 0.061 0.000 2.465 98 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 98 I C -0.482 175.692 176.117 0.095 0.000 1.014 98 I CA -0.774 60.585 61.300 0.099 0.000 1.093 98 I CB 2.587 40.651 38.000 0.105 0.000 1.267 98 I HN 0.571 nan 8.210 nan 0.000 0.431 99 T N 4.894 119.514 114.554 0.109 0.000 2.841 99 T HA 0.363 4.713 4.350 -0.000 0.000 0.283 99 T C -0.422 174.294 174.700 0.026 0.000 1.000 99 T CA -0.805 61.331 62.100 0.061 0.000 0.977 99 T CB 1.645 70.543 68.868 0.049 0.000 0.979 99 T HN 0.394 nan 8.240 nan 0.000 0.446 100 K N 2.366 122.745 120.400 -0.034 0.000 2.419 100 K HA 0.228 4.547 4.320 -0.000 0.000 0.244 100 K C 0.821 177.384 176.600 -0.061 0.000 1.045 100 K CA -0.272 55.928 56.287 -0.144 0.000 1.004 100 K CB 0.605 32.996 32.500 -0.182 0.000 1.376 100 K HN 0.606 nan 8.250 nan 0.000 0.460 101 E N 1.062 121.241 120.200 -0.034 0.000 2.418 101 E HA -0.081 4.268 4.350 -0.000 0.000 0.197 101 E C -0.121 176.534 176.600 0.093 0.000 1.026 101 E CA 0.614 57.040 56.400 0.045 0.000 0.862 101 E CB 0.168 29.881 29.700 0.023 0.000 0.799 101 E HN 0.401 nan 8.360 nan 0.000 0.518 102 N N 1.400 120.111 118.700 0.018 0.000 2.687 102 N HA 0.147 4.887 4.740 -0.000 0.000 0.275 102 N C -2.611 172.896 175.510 -0.005 0.000 1.789 102 N CA -0.606 52.468 53.050 0.040 0.000 0.806 102 N CB 1.525 39.993 38.487 -0.031 0.000 1.256 102 N HN 0.090 nan 8.380 nan 0.000 0.500 103 P HA 0.345 nan 4.420 nan 0.000 0.279 103 P C -2.598 174.705 177.300 0.005 0.000 1.282 103 P CA -1.026 62.047 63.100 -0.046 0.000 0.788 103 P CB 0.108 31.750 31.700 -0.096 0.000 1.139 104 P HA 0.354 nan 4.420 nan 0.000 0.225 104 P C -0.551 176.751 177.300 0.003 0.000 1.768 104 P CA 0.395 63.495 63.100 -0.001 0.000 0.943 104 P CB -0.736 30.960 31.700 -0.008 0.000 1.936 105 I N 1.892 122.483 120.570 0.036 0.000 2.420 105 I HA 0.273 4.443 4.170 -0.000 0.000 0.282 105 I C -2.165 174.036 176.117 0.139 0.000 1.019 105 I CA -2.635 58.684 61.300 0.032 0.000 1.130 105 I CB 2.032 39.959 38.000 -0.121 0.000 1.262 105 I HN -0.162 nan 8.210 nan 0.000 0.454 106 P HA 0.197 nan 4.420 nan 0.000 0.262 106 P C 0.144 177.466 177.300 0.037 0.000 1.455 106 P CA 0.203 63.320 63.100 0.028 0.000 1.217 106 P CB 0.202 31.907 31.700 0.009 0.000 1.625 107 G N 1.354 110.162 108.800 0.013 0.000 2.489 107 G HA2 0.352 4.312 3.960 -0.000 0.000 0.305 107 G HA3 0.352 4.312 3.960 -0.000 0.000 0.305 107 G C -2.031 172.574 174.900 -0.490 0.000 1.311 107 G CA -0.655 44.418 45.100 -0.045 0.000 0.813 107 G HN 0.344 nan 8.290 nan 0.000 0.480 108 H N -0.271 118.739 119.070 -0.099 0.000 2.587 108 H HA 0.664 5.220 4.556 -0.000 0.000 0.325 108 H C -0.962 174.257 175.328 -0.182 0.000 1.012 108 H CA -0.382 55.489 56.048 -0.296 0.000 1.213 108 H CB 1.265 30.949 29.762 -0.130 0.000 1.431 108 H HN 0.666 nan 8.280 nan 0.000 0.492 109 Y N -0.888 119.448 120.300 0.060 0.000 2.624 109 Y HA 0.306 4.856 4.550 -0.000 0.000 0.334 109 Y C -0.210 175.699 175.900 0.016 0.000 1.155 109 Y CA -1.355 56.764 58.100 0.031 0.000 1.046 109 Y CB 0.622 39.086 38.460 0.006 0.000 1.316 109 Y HN 0.272 nan 8.280 nan 0.000 0.457 110 D N 0.747 121.259 120.400 0.186 0.000 2.277 110 D HA 0.363 5.003 4.640 -0.000 0.000 0.208 110 D C 0.685 177.087 176.300 0.169 0.000 0.962 110 D CA 1.852 55.919 54.000 0.111 0.000 0.865 110 D CB 0.521 41.364 40.800 0.071 0.000 0.939 110 D HN 0.997 nan 8.370 nan 0.000 0.510 111 G N -0.773 108.193 108.800 0.277 0.000 2.339 111 G HA2 0.371 4.331 3.960 -0.000 0.000 0.302 111 G HA3 0.371 4.331 3.960 -0.000 0.000 0.302 111 G C -1.370 173.554 174.900 0.039 0.000 1.425 111 G CA -0.339 44.871 45.100 0.184 0.000 0.899 111 G HN 0.175 nan 8.290 nan 0.000 0.619 112 V N -2.082 117.807 119.914 -0.042 0.000 3.102 112 V HA 1.098 5.218 4.120 -0.000 0.000 0.312 112 V C 0.531 176.600 176.094 -0.042 0.000 1.135 112 V CA 0.210 62.456 62.300 -0.090 0.000 1.022 112 V CB 1.330 33.039 31.823 -0.191 0.000 1.056 112 V HN 2.708 nan 8.190 nan 0.000 0.436 113 G N 1.028 109.810 108.800 -0.030 0.000 2.335 113 G HA2 0.664 4.624 3.960 -0.000 0.000 0.291 113 G HA3 0.664 4.624 3.960 -0.000 0.000 0.291 113 G C -1.659 173.243 174.900 0.003 0.000 1.261 113 G CA -0.029 45.071 45.100 -0.000 0.000 0.871 113 G HN 1.960 nan 8.290 nan 0.000 0.491 114 I N -3.119 117.462 120.570 0.018 0.000 3.191 114 I HA 0.944 5.114 4.170 -0.000 0.000 0.313 114 I C -1.021 175.106 176.117 0.017 0.000 1.193 114 I CA -1.006 60.302 61.300 0.014 0.000 0.968 114 I CB 2.711 40.720 38.000 0.014 0.000 1.262 114 I HN 0.711 nan 8.210 nan 0.000 0.456 115 E N 3.163 123.370 120.200 0.012 0.000 2.304 115 E HA 0.647 4.997 4.350 -0.000 0.000 0.277 115 E C -1.771 174.835 176.600 0.010 0.000 0.898 115 E CA -0.772 55.636 56.400 0.013 0.000 0.764 115 E CB 2.549 32.256 29.700 0.013 0.000 1.216 115 E HN 0.785 nan 8.360 nan 0.000 0.419 116 I N 0.344 120.920 120.570 0.009 0.000 2.740 116 I HA 0.722 4.891 4.170 -0.000 0.000 0.303 116 I C -1.329 174.793 176.117 0.009 0.000 1.044 116 I CA -1.009 60.295 61.300 0.007 0.000 1.064 116 I CB 2.167 40.169 38.000 0.003 0.000 1.249 116 I HN 0.192 nan 8.210 nan 0.000 0.433 117 V N 4.837 124.757 119.914 0.009 0.000 2.443 117 V HA 0.579 4.699 4.120 -0.000 0.000 0.293 117 V C -0.428 175.673 176.094 0.011 0.000 1.021 117 V CA -0.502 61.805 62.300 0.012 0.000 0.848 117 V CB 1.575 33.405 31.823 0.012 0.000 0.998 117 V HN 0.664 nan 8.190 nan 0.000 0.424 118 R N 3.552 124.059 120.500 0.013 0.000 2.409 118 R HA 0.367 4.706 4.340 -0.000 0.000 0.313 118 R C 0.012 176.322 176.300 0.016 0.000 0.953 118 R CA -0.567 55.540 56.100 0.012 0.000 0.849 118 R CB 2.185 32.490 30.300 0.008 0.000 1.171 118 R HN 0.994 nan 8.270 nan 0.000 0.458 119 E N 1.978 122.187 120.200 0.015 0.000 2.390 119 E HA 0.039 4.389 4.350 -0.000 0.000 0.261 119 E C -0.411 176.201 176.600 0.020 0.000 1.076 119 E CA -0.537 55.874 56.400 0.018 0.000 0.905 119 E CB 0.714 30.423 29.700 0.015 0.000 0.984 119 E HN 0.154 nan 8.360 nan 0.000 0.427 120 N N 2.377 121.092 118.700 0.024 0.000 2.420 120 N HA 0.123 4.862 4.740 -0.000 0.000 0.249 120 N C -1.194 174.328 175.510 0.020 0.000 1.033 120 N CA -0.229 52.837 53.050 0.027 0.000 0.944 120 N CB 0.720 39.230 38.487 0.038 0.000 1.113 120 N HN 0.394 nan 8.380 nan 0.000 0.502 121 K N 0.000 120.409 120.400 0.015 0.000 2.780 121 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 121 K CA 0.000 56.294 56.287 0.011 0.000 0.838 121 K CB 0.000 32.505 32.500 0.008 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543