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 3ehw_1_B DATA FIRST_RESID 25 DATA SEQUENCE QLRFARLSEH ATAPTRGSAR AAGYDLYSAY DYTIPPMEKA VVKTDIQIAL DATA SEQUENCE PSGCYGRVAP RSGLAAKHFI DVGAGVIDED YRGNVGVVLF NFGKEKFEVK DATA SEQUENCE KGDRIAQLIC ERIFYPEIEE VQALDDTERG SGGFGSTGKN 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 176.019 176.000 0.032 0.000 1.003 25 Q CA 0.000 55.822 55.803 0.033 0.000 1.022 25 Q CB 0.000 28.759 28.738 0.036 0.000 1.108 26 L N 2.652 123.890 121.223 0.024 0.000 2.255 26 L HA 0.522 4.862 4.340 -0.001 0.000 0.289 26 L C -0.821 176.069 176.870 0.034 0.000 1.046 26 L CA -0.132 54.715 54.840 0.011 0.000 0.816 26 L CB 1.149 43.179 42.059 -0.048 0.000 1.197 26 L HN 0.060 nan 8.230 nan 0.000 0.427 27 R N 5.158 125.688 120.500 0.049 0.000 2.368 27 R HA 0.733 5.072 4.340 -0.001 0.000 0.302 27 R C -0.633 175.737 176.300 0.117 0.000 1.002 27 R CA -0.419 55.707 56.100 0.043 0.000 0.929 27 R CB 0.900 31.197 30.300 -0.005 0.000 1.073 27 R HN 0.639 nan 8.270 nan 0.000 0.464 28 F N -0.871 119.044 119.950 -0.057 0.000 2.599 28 F HA 0.940 5.467 4.527 -0.000 0.000 0.311 28 F C -0.705 175.071 175.800 -0.039 0.000 1.076 28 F CA -1.327 56.645 58.000 -0.046 0.000 0.937 28 F CB 1.772 40.737 39.000 -0.057 0.000 1.282 28 F HN 0.721 nan 8.300 nan 0.000 0.460 29 A N 3.069 125.854 122.820 -0.059 0.000 2.371 29 A HA 0.717 5.036 4.320 -0.001 0.000 0.311 29 A C -0.822 176.800 177.584 0.064 0.000 1.068 29 A CA -1.133 50.814 52.037 -0.150 0.000 0.744 29 A CB 1.187 20.124 19.000 -0.105 0.000 1.239 29 A HN 0.886 nan 8.150 nan 0.000 0.435 30 R N 1.775 122.297 120.500 0.038 0.000 2.442 30 R HA 0.251 4.591 4.340 -0.001 0.000 0.291 30 R C 0.121 176.452 176.300 0.052 0.000 1.069 30 R CA -0.125 56.038 56.100 0.106 0.000 1.022 30 R CB 0.482 30.828 30.300 0.077 0.000 0.976 30 R HN 0.723 nan 8.270 nan 0.000 0.443 31 L N 1.177 122.446 121.223 0.076 0.000 2.529 31 L HA 0.067 4.406 4.340 -0.001 0.000 0.223 31 L C 0.595 177.505 176.870 0.066 0.000 1.113 31 L CA 0.245 55.124 54.840 0.065 0.000 0.861 31 L CB 0.032 42.143 42.059 0.087 0.000 1.012 31 L HN 0.707 nan 8.230 nan 0.000 0.461 32 S N -2.927 112.807 115.700 0.057 0.000 2.643 32 S HA 0.267 4.737 4.470 -0.001 0.000 0.270 32 S C 0.220 174.781 174.600 -0.066 0.000 1.166 32 S CA -0.813 57.399 58.200 0.020 0.000 0.815 32 S CB 1.257 64.532 63.200 0.126 0.000 1.139 32 S HN -0.071 nan 8.310 nan 0.000 0.472 33 E N 0.359 120.435 120.200 -0.207 0.000 2.478 33 E HA -0.032 4.318 4.350 -0.001 0.000 0.198 33 E C 0.832 177.261 176.600 -0.285 0.000 1.046 33 E CA 0.700 56.947 56.400 -0.254 0.000 0.870 33 E CB -0.319 29.197 29.700 -0.306 0.000 0.818 33 E HN 0.616 nan 8.360 nan 0.000 0.527 34 H N -0.165 118.852 119.070 -0.089 0.000 2.562 34 H HA 0.255 4.811 4.556 -0.001 0.000 0.267 34 H C 0.858 176.090 175.328 -0.161 0.000 0.959 34 H CA 0.397 56.338 56.048 -0.178 0.000 1.204 34 H CB 0.165 29.696 29.762 -0.385 0.000 1.430 34 H HN 0.009 nan 8.280 nan 0.000 0.545 35 A N 1.443 124.263 122.820 -0.001 0.000 2.425 35 A HA 0.310 4.630 4.320 -0.001 0.000 0.242 35 A C 0.222 177.776 177.584 -0.051 0.000 1.077 35 A CA 0.223 52.261 52.037 0.002 0.000 0.781 35 A CB 0.192 19.229 19.000 0.061 0.000 1.020 35 A HN 0.191 nan 8.150 nan 0.000 0.494 36 T N 1.355 115.836 114.554 -0.122 0.000 2.841 36 T HA 0.577 4.926 4.350 -0.001 0.000 0.283 36 T C 0.205 174.699 174.700 -0.344 0.000 1.000 36 T CA 0.333 62.243 62.100 -0.318 0.000 0.977 36 T CB 1.494 69.918 68.868 -0.741 0.000 0.979 36 T HN 1.183 nan 8.240 nan 0.000 0.446 37 A N 4.971 127.629 122.820 -0.270 0.000 2.548 37 A HA 0.410 4.730 4.320 -0.001 0.000 0.247 37 A C -2.233 175.152 177.584 -0.332 0.000 1.067 37 A CA -0.728 51.093 52.037 -0.359 0.000 0.757 37 A CB -0.637 18.358 19.000 -0.008 0.000 0.996 37 A HN 0.483 nan 8.150 nan 0.000 0.504 38 P HA 0.208 nan 4.420 nan 0.000 0.267 38 P C 0.037 177.476 177.300 0.232 0.000 1.200 38 P CA 0.418 63.538 63.100 0.033 0.000 0.772 38 P CB 0.649 32.263 31.700 -0.143 0.000 0.855 39 T N -0.084 114.723 114.554 0.423 0.000 2.900 39 T HA 0.513 4.863 4.350 -0.001 0.000 0.295 39 T C -0.448 174.346 174.700 0.157 0.000 1.044 39 T CA -1.167 61.136 62.100 0.339 0.000 0.995 39 T CB 1.465 70.498 68.868 0.276 0.000 1.072 39 T HN 0.141 nan 8.240 nan 0.000 0.473 40 R N 0.671 121.144 120.500 -0.046 0.000 2.254 40 R HA 0.456 4.796 4.340 -0.001 0.000 0.318 40 R C 1.528 177.763 176.300 -0.108 0.000 1.031 40 R CA -0.304 55.643 56.100 -0.255 0.000 0.905 40 R CB 1.070 31.112 30.300 -0.430 0.000 1.050 40 R HN 1.011 nan 8.270 nan 0.000 0.456 41 G N 1.167 109.906 108.800 -0.102 0.000 2.471 41 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.219 41 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.219 41 G C 0.290 175.156 174.900 -0.056 0.000 1.125 41 G CA 0.721 45.784 45.100 -0.062 0.000 0.775 41 G HN 0.611 nan 8.290 nan 0.000 0.548 42 S N -2.793 112.860 115.700 -0.077 0.000 2.625 42 S HA 0.657 5.127 4.470 -0.001 0.000 0.271 42 S C 0.950 175.505 174.600 -0.075 0.000 1.161 42 S CA 0.260 58.423 58.200 -0.062 0.000 0.820 42 S CB 1.310 64.478 63.200 -0.053 0.000 1.137 42 S HN 0.576 nan 8.310 nan 0.000 0.470 43 A N 0.958 123.746 122.820 -0.053 0.000 1.917 43 A HA -0.004 4.316 4.320 -0.001 0.000 0.219 43 A C 1.614 179.160 177.584 -0.063 0.000 1.182 43 A CA 1.167 53.175 52.037 -0.049 0.000 0.633 43 A CB -0.516 18.466 19.000 -0.031 0.000 0.819 43 A HN 0.633 nan 8.150 nan 0.000 0.448 44 R N -0.719 119.744 120.500 -0.063 0.000 2.767 44 R HA 0.438 4.778 4.340 -0.001 0.000 0.377 44 R C -0.093 176.157 176.300 -0.082 0.000 1.151 44 R CA 0.310 56.370 56.100 -0.066 0.000 1.046 44 R CB -0.623 29.649 30.300 -0.046 0.000 1.404 44 R HN 0.401 nan 8.270 nan 0.000 0.580 45 A N 0.434 123.187 122.820 -0.111 0.000 2.477 45 A HA 0.427 4.747 4.320 -0.001 0.000 0.246 45 A C 1.401 178.901 177.584 -0.140 0.000 1.078 45 A CA 0.425 52.388 52.037 -0.124 0.000 0.770 45 A CB 0.542 19.452 19.000 -0.149 0.000 1.011 45 A HN 0.416 nan 8.150 nan 0.000 0.494 46 A N 2.555 125.310 122.820 -0.108 0.000 2.067 46 A HA 0.357 4.677 4.320 -0.001 0.000 0.219 46 A C 1.235 178.756 177.584 -0.105 0.000 1.158 46 A CA 1.443 53.423 52.037 -0.095 0.000 0.661 46 A CB -0.417 18.538 19.000 -0.075 0.000 0.801 46 A HN 1.496 nan 8.150 nan 0.000 0.452 47 G N -2.372 106.351 108.800 -0.129 0.000 2.482 47 G HA2 0.513 4.472 3.960 -0.001 0.000 0.317 47 G HA3 0.513 4.472 3.960 -0.001 0.000 0.317 47 G C -1.247 173.550 174.900 -0.172 0.000 1.241 47 G CA -0.562 44.478 45.100 -0.099 0.000 0.967 47 G HN 0.129 nan 8.290 nan 0.000 0.482 48 Y N 1.254 121.527 120.300 -0.045 0.000 2.383 48 Y HA 0.183 4.733 4.550 -0.001 0.000 0.344 48 Y C 0.270 176.140 175.900 -0.049 0.000 0.986 48 Y CA -0.445 57.633 58.100 -0.038 0.000 1.175 48 Y CB 1.084 39.521 38.460 -0.039 0.000 1.152 48 Y HN 0.374 nan 8.280 nan 0.000 0.511 49 D N 4.304 124.743 120.400 0.066 0.000 2.458 49 D HA 0.112 4.752 4.640 -0.001 0.000 0.243 49 D C -0.479 175.808 176.300 -0.021 0.000 1.146 49 D CA 0.499 54.470 54.000 -0.048 0.000 0.877 49 D CB 0.714 41.417 40.800 -0.162 0.000 1.176 49 D HN 0.411 nan 8.370 nan 0.000 0.461 50 L N 2.624 123.806 121.223 -0.068 0.000 2.309 50 L HA 0.363 4.703 4.340 -0.001 0.000 0.282 50 L C -0.440 176.399 176.870 -0.053 0.000 1.036 50 L CA -0.907 53.944 54.840 0.017 0.000 0.806 50 L CB 0.771 42.840 42.059 0.017 0.000 1.220 50 L HN 0.304 nan 8.230 nan 0.000 0.429 51 Y N 0.990 121.285 120.300 -0.009 0.000 2.341 51 Y HA 0.231 4.781 4.550 0.000 0.000 0.337 51 Y C 0.753 176.667 175.900 0.024 0.000 1.014 51 Y CA -0.351 57.754 58.100 0.007 0.000 1.111 51 Y CB 2.021 40.476 38.460 -0.008 0.000 1.194 51 Y HN 0.524 nan 8.280 nan 0.000 0.462 52 S N 1.854 117.660 115.700 0.178 0.000 2.549 52 S HA 0.234 4.704 4.470 -0.001 0.000 0.286 52 S C 0.940 175.609 174.600 0.116 0.000 1.314 52 S CA 0.014 58.324 58.200 0.183 0.000 1.062 52 S CB 0.509 63.844 63.200 0.225 0.000 0.865 52 S HN 0.861 nan 8.310 nan 0.000 0.498 53 A N 4.442 127.285 122.820 0.038 0.000 2.251 53 A HA 0.382 4.701 4.320 -0.001 0.000 0.209 53 A C -0.346 176.758 177.584 -0.801 0.000 1.187 53 A CA 0.301 52.140 52.037 -0.330 0.000 0.823 53 A CB -0.091 18.661 19.000 -0.412 0.000 0.846 53 A HN 0.803 nan 8.150 nan 0.000 0.486 54 Y N -1.379 118.947 120.300 0.043 0.000 2.625 54 Y HA 0.429 4.979 4.550 -0.001 0.000 0.338 54 Y C -1.036 174.754 175.900 -0.183 0.000 1.123 54 Y CA -1.909 56.085 58.100 -0.177 0.000 1.046 54 Y CB 0.861 39.095 38.460 -0.377 0.000 1.299 54 Y HN -0.022 nan 8.280 nan 0.000 0.464 55 D N 0.846 121.172 120.400 -0.122 0.000 2.302 55 D HA 0.327 4.966 4.640 -0.001 0.000 0.248 55 D C -1.234 174.858 176.300 -0.346 0.000 1.094 55 D CA 0.475 54.397 54.000 -0.130 0.000 0.897 55 D CB 0.490 41.228 40.800 -0.103 0.000 1.200 55 D HN 0.356 nan 8.370 nan 0.000 0.429 56 Y N -0.517 119.787 120.300 0.007 0.000 2.513 56 Y HA 0.339 4.889 4.550 -0.001 0.000 0.340 56 Y C 0.008 175.895 175.900 -0.021 0.000 1.055 56 Y CA -0.934 57.169 58.100 0.006 0.000 1.020 56 Y CB 2.168 40.649 38.460 0.035 0.000 1.301 56 Y HN 0.024 nan 8.280 nan 0.000 0.453 57 T N 4.479 119.117 114.554 0.140 0.000 2.791 57 T HA 0.570 4.920 4.350 -0.001 0.000 0.288 57 T C -0.488 174.275 174.700 0.105 0.000 0.999 57 T CA -0.455 61.688 62.100 0.073 0.000 0.952 57 T CB 0.161 69.046 68.868 0.028 0.000 0.938 57 T HN 0.354 nan 8.240 nan 0.000 0.444 58 I N 5.754 126.395 120.570 0.119 0.000 2.328 58 I HA 0.312 4.481 4.170 -0.001 0.000 0.287 58 I C -2.307 173.866 176.117 0.093 0.000 1.012 58 I CA -2.616 58.754 61.300 0.116 0.000 1.195 58 I CB 1.477 39.567 38.000 0.148 0.000 1.350 58 I HN 0.279 nan 8.210 nan 0.000 0.464 59 P HA 0.134 nan 4.420 nan 0.000 0.271 59 P C -2.493 174.827 177.300 0.034 0.000 1.233 59 P CA -1.063 62.063 63.100 0.043 0.000 0.789 59 P CB -0.240 31.477 31.700 0.027 0.000 0.951 60 P HA 0.037 nan 4.420 nan 0.000 0.266 60 P C 0.229 177.522 177.300 -0.012 0.000 1.195 60 P CA 0.604 63.712 63.100 0.014 0.000 0.768 60 P CB -0.099 31.613 31.700 0.020 0.000 0.838 61 M N -0.997 118.580 119.600 -0.038 0.000 2.461 61 M HA -0.206 4.274 4.480 -0.001 0.000 0.203 61 M C -0.159 176.105 176.300 -0.060 0.000 0.428 61 M CA 1.391 56.665 55.300 -0.044 0.000 0.509 61 M CB -2.140 30.443 32.600 -0.028 0.000 1.851 61 M HN 0.533 nan 8.290 nan 0.000 0.834 62 E N 0.034 120.194 120.200 -0.067 0.000 2.393 62 E HA 0.715 5.065 4.350 -0.001 0.000 0.265 62 E C -0.080 176.496 176.600 -0.040 0.000 0.941 62 E CA -0.984 55.389 56.400 -0.045 0.000 0.801 62 E CB 2.424 32.121 29.700 -0.006 0.000 1.313 62 E HN 0.379 nan 8.360 nan 0.000 0.435 63 K N -0.639 119.770 120.400 0.014 0.000 2.443 63 K HA 0.880 5.200 4.320 -0.001 0.000 0.251 63 K C -1.454 175.174 176.600 0.047 0.000 0.972 63 K CA -1.006 55.336 56.287 0.092 0.000 0.833 63 K CB 2.336 34.970 32.500 0.224 0.000 1.317 63 K HN 0.442 nan 8.250 nan 0.000 0.441 64 A N 1.060 123.881 122.820 0.002 0.000 2.574 64 A HA 0.514 4.834 4.320 -0.001 0.000 0.297 64 A C -1.374 176.122 177.584 -0.147 0.000 1.062 64 A CA -0.845 51.154 52.037 -0.062 0.000 0.686 64 A CB 1.918 20.861 19.000 -0.095 0.000 1.285 64 A HN 0.369 nan 8.150 nan 0.000 0.403 65 V N 2.053 121.885 119.914 -0.138 0.000 2.368 65 V HA 0.323 4.442 4.120 -0.001 0.000 0.266 65 V C -0.047 175.873 176.094 -0.290 0.000 1.045 65 V CA -0.422 61.788 62.300 -0.150 0.000 0.899 65 V CB 1.050 32.844 31.823 -0.047 0.000 1.006 65 V HN 0.592 nan 8.190 nan 0.000 0.470 66 V N 6.394 126.096 119.914 -0.354 0.000 2.385 66 V HA 0.254 4.374 4.120 -0.001 0.000 0.269 66 V C 0.530 176.616 176.094 -0.014 0.000 1.043 66 V CA -0.724 61.302 62.300 -0.456 0.000 0.906 66 V CB 1.015 32.620 31.823 -0.363 0.000 0.995 66 V HN 0.786 nan 8.190 nan 0.000 0.467 67 K N 2.681 123.233 120.400 0.254 0.000 2.298 67 K HA 0.228 4.548 4.320 -0.001 0.000 0.280 67 K C 1.166 177.939 176.600 0.289 0.000 1.032 67 K CA 0.181 56.653 56.287 0.309 0.000 0.958 67 K CB 1.085 33.850 32.500 0.442 0.000 0.978 67 K HN 0.859 nan 8.250 nan 0.000 0.472 68 T N -1.909 112.763 114.554 0.197 0.000 3.057 68 T HA -0.010 4.339 4.350 -0.001 0.000 0.254 68 T C 0.155 174.940 174.700 0.142 0.000 1.094 68 T CA -0.019 62.171 62.100 0.150 0.000 1.088 68 T CB -0.030 68.905 68.868 0.111 0.000 0.934 68 T HN 0.649 nan 8.240 nan 0.000 0.497 69 D N 1.316 121.829 120.400 0.187 0.000 2.837 69 D HA -0.129 4.511 4.640 -0.001 0.000 0.230 69 D C -0.123 176.262 176.300 0.142 0.000 1.152 69 D CA 1.102 55.207 54.000 0.175 0.000 0.736 69 D CB -1.890 39.011 40.800 0.168 0.000 1.084 69 D HN 0.882 nan 8.370 nan 0.000 0.429 70 I N -2.640 118.016 120.570 0.143 0.000 2.740 70 I HA 0.569 4.739 4.170 -0.001 0.000 0.303 70 I C -0.127 176.076 176.117 0.144 0.000 1.044 70 I CA -1.079 60.321 61.300 0.166 0.000 1.064 70 I CB 1.965 40.070 38.000 0.175 0.000 1.249 70 I HN -0.123 nan 8.210 nan 0.000 0.433 71 Q N 5.855 125.734 119.800 0.131 0.000 2.306 71 Q HA 0.789 5.129 4.340 -0.001 0.000 0.265 71 Q C -0.915 175.159 176.000 0.124 0.000 1.022 71 Q CA -0.928 54.918 55.803 0.072 0.000 0.853 71 Q CB 2.855 31.581 28.738 -0.019 0.000 1.327 71 Q HN 0.852 nan 8.270 nan 0.000 0.449 72 I N -2.119 118.519 120.570 0.114 0.000 2.785 72 I HA 0.893 5.063 4.170 -0.001 0.000 0.302 72 I C -1.296 174.876 176.117 0.092 0.000 1.069 72 I CA -1.392 59.986 61.300 0.129 0.000 1.045 72 I CB 2.345 40.423 38.000 0.130 0.000 1.236 72 I HN 0.735 nan 8.210 nan 0.000 0.429 73 A N 6.533 129.400 122.820 0.077 0.000 2.293 73 A HA 0.676 4.996 4.320 -0.001 0.000 0.312 73 A C -0.545 177.079 177.584 0.067 0.000 1.309 73 A CA -0.525 51.549 52.037 0.062 0.000 0.839 73 A CB 0.429 19.448 19.000 0.033 0.000 1.155 73 A HN 0.743 nan 8.150 nan 0.000 0.501 74 L N 3.356 124.630 121.223 0.085 0.000 2.426 74 L HA 0.283 4.623 4.340 -0.001 0.000 0.271 74 L C -1.805 175.109 176.870 0.074 0.000 1.169 74 L CA -1.462 53.427 54.840 0.081 0.000 0.836 74 L CB 0.394 42.518 42.059 0.107 0.000 1.112 74 L HN 0.446 nan 8.230 nan 0.000 0.465 75 P HA 0.011 nan 4.420 nan 0.000 0.269 75 P C -0.448 176.899 177.300 0.079 0.000 1.215 75 P CA -0.352 62.784 63.100 0.060 0.000 0.780 75 P CB 0.686 32.418 31.700 0.053 0.000 0.898 76 S N 1.086 116.827 115.700 0.068 0.000 2.552 76 S HA 0.334 4.803 4.470 -0.001 0.000 0.289 76 S C 1.346 176.019 174.600 0.122 0.000 1.304 76 S CA 1.109 59.358 58.200 0.082 0.000 1.063 76 S CB -1.207 62.023 63.200 0.050 0.000 0.848 76 S HN 0.893 nan 8.310 nan 0.000 0.499 77 G N 2.291 111.214 108.800 0.206 0.000 2.159 77 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.227 77 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.227 77 G C 0.279 175.289 174.900 0.183 0.000 0.986 77 G CA 0.030 45.267 45.100 0.228 0.000 0.651 77 G HN 1.814 nan 8.290 nan 0.000 0.523 78 C N -0.919 118.503 119.300 0.205 0.000 3.171 78 C HA 0.974 5.433 4.460 -0.001 0.000 0.308 78 C C -0.252 174.881 174.990 0.238 0.000 1.334 78 C CA -1.070 58.031 59.018 0.137 0.000 1.473 78 C CB 1.104 28.861 27.740 0.029 0.000 1.866 78 C HN 1.480 nan 8.230 nan 0.000 0.465 79 Y N 0.375 120.705 120.300 0.050 0.000 2.650 79 Y HA 0.829 5.378 4.550 -0.001 0.000 0.331 79 Y C 0.056 175.981 175.900 0.042 0.000 1.082 79 Y CA -0.822 57.317 58.100 0.064 0.000 1.171 79 Y CB 0.907 39.388 38.460 0.035 0.000 1.326 79 Y HN 1.133 nan 8.280 nan 0.000 0.513 80 G N 1.999 110.764 108.800 -0.059 0.000 2.356 80 G HA2 0.413 4.372 3.960 -0.001 0.000 0.312 80 G HA3 0.413 4.372 3.960 -0.001 0.000 0.312 80 G C -1.122 173.679 174.900 -0.165 0.000 1.096 80 G CA -1.064 43.947 45.100 -0.148 0.000 0.950 80 G HN 0.804 nan 8.290 nan 0.000 0.428 81 R N 3.021 123.307 120.500 -0.356 0.000 2.221 81 R HA 0.352 4.691 4.340 -0.001 0.000 0.327 81 R C -0.357 175.910 176.300 -0.054 0.000 1.033 81 R CA -0.498 55.529 56.100 -0.122 0.000 0.887 81 R CB 0.847 31.055 30.300 -0.154 0.000 1.057 81 R HN 0.266 nan 8.270 nan 0.000 0.455 82 V N 4.637 124.545 119.914 -0.011 0.000 2.439 82 V HA 0.369 4.489 4.120 -0.001 0.000 0.271 82 V C 0.360 176.429 176.094 -0.041 0.000 1.040 82 V CA -0.100 62.181 62.300 -0.032 0.000 1.002 82 V CB 0.682 32.480 31.823 -0.042 0.000 1.000 82 V HN 0.905 nan 8.190 nan 0.000 0.477 83 A N 8.199 130.991 122.820 -0.047 0.000 2.380 83 A HA 0.973 5.292 4.320 -0.001 0.000 0.315 83 A C -2.816 174.736 177.584 -0.053 0.000 1.101 83 A CA -2.003 50.007 52.037 -0.045 0.000 0.771 83 A CB 1.924 20.899 19.000 -0.041 0.000 1.287 83 A HN 0.594 nan 8.150 nan 0.000 0.436 84 P HA 0.295 nan 4.420 nan 0.000 0.278 84 P C -0.741 176.533 177.300 -0.044 0.000 1.238 84 P CA -0.216 62.854 63.100 -0.050 0.000 0.794 84 P CB 0.661 32.343 31.700 -0.030 0.000 0.955 85 R N 0.884 121.356 120.500 -0.047 0.000 2.539 85 R HA 0.158 4.497 4.340 -0.001 0.000 0.275 85 R C 1.749 178.029 176.300 -0.035 0.000 1.077 85 R CA -0.102 55.973 56.100 -0.042 0.000 1.097 85 R CB 0.267 30.543 30.300 -0.039 0.000 1.018 85 R HN 0.551 nan 8.270 nan 0.000 0.483 86 S N 1.247 116.925 115.700 -0.036 0.000 2.371 86 S HA -0.097 4.372 4.470 -0.001 0.000 0.224 86 S C 1.993 176.568 174.600 -0.041 0.000 1.029 86 S CA 0.791 58.968 58.200 -0.038 0.000 0.978 86 S CB -0.374 62.802 63.200 -0.040 0.000 0.833 86 S HN 0.785 nan 8.310 nan 0.000 0.466 87 G N 2.525 111.306 108.800 -0.032 0.000 2.459 87 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.217 87 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.217 87 G C 1.483 176.366 174.900 -0.028 0.000 1.183 87 G CA 1.071 46.153 45.100 -0.031 0.000 0.776 87 G HN 0.504 nan 8.290 nan 0.000 0.552 88 L N 0.713 121.943 121.223 0.012 0.000 2.079 88 L HA -0.082 4.258 4.340 -0.001 0.000 0.210 88 L C 3.405 180.258 176.870 -0.029 0.000 1.081 88 L CA 1.001 55.860 54.840 0.031 0.000 0.752 88 L CB -0.532 41.519 42.059 -0.013 0.000 0.896 88 L HN 0.327 nan 8.230 nan 0.000 0.433 89 A N 0.246 123.046 122.820 -0.034 0.000 1.855 89 A HA -0.122 4.198 4.320 -0.001 0.000 0.215 89 A C 2.523 180.068 177.584 -0.065 0.000 1.191 89 A CA 1.800 53.828 52.037 -0.015 0.000 0.613 89 A CB -0.703 18.289 19.000 -0.012 0.000 0.829 89 A HN 0.380 nan 8.150 nan 0.000 0.442 90 A N -0.764 121.998 122.820 -0.097 0.000 1.970 90 A HA -0.025 4.294 4.320 -0.001 0.000 0.216 90 A C 2.106 179.588 177.584 -0.170 0.000 1.170 90 A CA 1.613 53.567 52.037 -0.138 0.000 0.645 90 A CB -0.256 18.677 19.000 -0.112 0.000 0.816 90 A HN 0.525 nan 8.150 nan 0.000 0.447 91 K N -1.576 118.693 120.400 -0.218 0.000 2.166 91 K HA 0.035 4.355 4.320 -0.001 0.000 0.201 91 K C 0.830 177.144 176.600 -0.477 0.000 1.052 91 K CA 1.079 57.115 56.287 -0.419 0.000 0.969 91 K CB 0.041 32.168 32.500 -0.622 0.000 0.761 91 K HN 0.532 nan 8.250 nan 0.000 0.459 92 H N -1.743 117.349 119.070 0.038 0.000 3.078 92 H HA 0.139 4.695 4.556 -0.000 0.000 0.263 92 H C -0.474 174.937 175.328 0.138 0.000 1.177 92 H CA -0.376 55.717 56.048 0.074 0.000 1.128 92 H CB 0.580 30.371 29.762 0.049 0.000 1.623 92 H HN 0.031 nan 8.280 nan 0.000 0.592 93 F N 1.250 121.219 119.950 0.032 0.000 3.074 93 F HA -0.227 4.298 4.527 -0.002 0.000 0.289 93 F C -0.592 175.226 175.800 0.030 0.000 0.863 93 F CA -0.289 57.754 58.000 0.071 0.000 1.121 93 F CB -1.394 37.679 39.000 0.121 0.000 1.169 93 F HN 0.005 nan 8.300 nan 0.000 0.570 94 I N 0.927 121.562 120.570 0.108 0.000 2.396 94 I HA 0.321 4.491 4.170 -0.001 0.000 0.292 94 I C 0.518 176.633 176.117 -0.003 0.000 0.999 94 I CA -0.038 61.187 61.300 -0.125 0.000 1.310 94 I CB 1.307 39.046 38.000 -0.436 0.000 1.404 94 I HN 0.115 nan 8.210 nan 0.000 0.496 95 D N 4.410 124.776 120.400 -0.056 0.000 2.531 95 D HA 0.582 5.222 4.640 -0.001 0.000 0.244 95 D C -1.376 174.818 176.300 -0.177 0.000 1.090 95 D CA -0.314 53.704 54.000 0.030 0.000 0.989 95 D CB 2.426 43.446 40.800 0.367 0.000 1.433 95 D HN 0.105 nan 8.370 nan 0.000 0.492 96 V N 1.412 121.218 119.914 -0.181 0.000 2.448 96 V HA 0.770 4.890 4.120 -0.001 0.000 0.295 96 V C 0.915 176.747 176.094 -0.437 0.000 1.025 96 V CA -0.455 61.641 62.300 -0.339 0.000 0.859 96 V CB 1.222 32.930 31.823 -0.191 0.000 0.988 96 V HN 0.628 nan 8.190 nan 0.000 0.431 97 G N 2.481 110.754 108.800 -0.878 0.000 2.531 97 G HA2 0.710 4.669 3.960 -0.001 0.000 0.313 97 G HA3 0.710 4.669 3.960 -0.001 0.000 0.313 97 G C 0.436 175.166 174.900 -0.284 0.000 1.238 97 G CA 0.386 45.093 45.100 -0.656 0.000 0.994 97 G HN 1.540 nan 8.290 nan 0.000 0.493 98 A N -1.095 121.665 122.820 -0.099 0.000 5.295 98 A HA 0.271 4.591 4.320 -0.001 0.000 0.313 98 A C 2.278 179.831 177.584 -0.051 0.000 1.912 98 A CA 3.177 55.179 52.037 -0.058 0.000 0.714 98 A CB -1.416 17.536 19.000 -0.081 0.000 1.319 98 A HN 2.916 nan 8.150 nan 0.000 0.375 99 G N -4.100 104.667 108.800 -0.055 0.000 2.179 99 G HA2 0.125 4.084 3.960 -0.001 0.000 0.220 99 G HA3 0.125 4.084 3.960 -0.001 0.000 0.220 99 G C 0.401 175.338 174.900 0.062 0.000 0.990 99 G CA 0.673 45.762 45.100 -0.018 0.000 0.646 99 G HN 2.015 nan 8.290 nan 0.000 0.517 100 V N 3.582 123.524 119.914 0.046 0.000 2.299 100 V HA 0.394 4.514 4.120 -0.001 0.000 0.255 100 V C 0.480 176.615 176.094 0.068 0.000 1.100 100 V CA -0.717 61.648 62.300 0.108 0.000 0.938 100 V CB 0.759 32.543 31.823 -0.065 0.000 1.139 100 V HN 0.273 nan 8.190 nan 0.000 0.490 101 I N 3.811 124.477 120.570 0.160 0.000 2.352 101 I HA 0.322 4.491 4.170 -0.001 0.000 0.290 101 I C 0.540 176.770 176.117 0.189 0.000 1.036 101 I CA -0.202 61.145 61.300 0.078 0.000 1.336 101 I CB 0.781 38.837 38.000 0.094 0.000 1.407 101 I HN 0.487 nan 8.210 nan 0.000 0.497 102 D N 5.465 125.945 120.400 0.132 0.000 2.313 102 D HA 0.025 4.664 4.640 -0.001 0.000 0.247 102 D C 1.087 177.529 176.300 0.236 0.000 1.094 102 D CA -0.295 53.820 54.000 0.193 0.000 0.925 102 D CB 1.785 42.669 40.800 0.140 0.000 1.188 102 D HN 0.543 nan 8.370 nan 0.000 0.430 103 E N 0.832 121.179 120.200 0.244 0.000 2.171 103 E HA -0.232 4.117 4.350 -0.001 0.000 0.197 103 E C 0.475 177.162 176.600 0.145 0.000 0.997 103 E CA 1.245 57.761 56.400 0.194 0.000 0.810 103 E CB 0.222 30.033 29.700 0.184 0.000 0.738 103 E HN 0.433 nan 8.360 nan 0.000 0.467 104 D N -1.113 119.376 120.400 0.149 0.000 2.342 104 D HA -0.090 4.549 4.640 -0.001 0.000 0.221 104 D C -0.120 176.278 176.300 0.162 0.000 1.101 104 D CA -0.343 53.726 54.000 0.115 0.000 0.837 104 D CB -0.678 40.170 40.800 0.080 0.000 0.938 104 D HN 0.117 nan 8.370 nan 0.000 0.508 105 Y N 1.670 122.006 120.300 0.060 0.000 2.359 105 Y HA 0.347 4.897 4.550 -0.000 0.000 0.334 105 Y C 0.755 176.686 175.900 0.051 0.000 1.058 105 Y CA -0.534 57.599 58.100 0.055 0.000 1.244 105 Y CB 0.854 39.353 38.460 0.065 0.000 1.187 105 Y HN -0.262 nan 8.280 nan 0.000 0.510 106 R N 3.860 124.071 120.500 -0.482 0.000 2.535 106 R HA 0.267 4.607 4.340 -0.001 0.000 0.323 106 R C 0.466 176.411 176.300 -0.592 0.000 0.979 106 R CA 0.262 56.124 56.100 -0.397 0.000 1.120 106 R CB 0.504 30.695 30.300 -0.181 0.000 1.306 106 R HN 0.852 nan 8.270 nan 0.000 0.540 107 G N 0.528 108.521 108.800 -1.345 0.000 2.543 107 G HA2 0.025 3.984 3.960 -0.001 0.000 0.290 107 G HA3 0.025 3.984 3.960 -0.001 0.000 0.290 107 G C -0.117 174.556 174.900 -0.377 0.000 1.310 107 G CA -0.427 44.188 45.100 -0.808 0.000 1.025 107 G HN 0.051 nan 8.290 nan 0.000 0.502 108 N N -0.529 118.183 118.700 0.021 0.000 2.447 108 N HA -0.007 4.733 4.740 -0.001 0.000 0.263 108 N C 0.116 175.833 175.510 0.344 0.000 1.226 108 N CA -0.076 53.076 53.050 0.170 0.000 0.906 108 N CB 0.879 39.467 38.487 0.169 0.000 1.060 108 N HN 0.048 nan 8.380 nan 0.000 0.468 109 V N 2.949 123.037 119.914 0.289 0.000 2.439 109 V HA 0.292 4.412 4.120 -0.001 0.000 0.271 109 V C 1.167 177.353 176.094 0.154 0.000 1.040 109 V CA -0.387 62.069 62.300 0.260 0.000 1.002 109 V CB 0.498 32.433 31.823 0.186 0.000 1.000 109 V HN 0.689 nan 8.190 nan 0.000 0.477 110 G N 4.062 112.922 108.800 0.099 0.000 2.372 110 G HA2 0.550 4.510 3.960 -0.001 0.000 0.323 110 G HA3 0.550 4.510 3.960 -0.001 0.000 0.323 110 G C -0.844 174.043 174.900 -0.022 0.000 1.152 110 G CA -0.438 44.688 45.100 0.044 0.000 0.906 110 G HN 0.517 nan 8.290 nan 0.000 0.460 111 V N 2.928 122.813 119.914 -0.048 0.000 2.364 111 V HA 0.176 4.296 4.120 -0.001 0.000 0.272 111 V C 0.188 176.184 176.094 -0.163 0.000 1.036 111 V CA -0.567 61.673 62.300 -0.100 0.000 0.880 111 V CB 1.430 33.201 31.823 -0.087 0.000 0.991 111 V HN 0.493 nan 8.190 nan 0.000 0.460 112 V N 7.399 127.186 119.914 -0.212 0.000 2.339 112 V HA 0.283 4.403 4.120 -0.001 0.000 0.261 112 V C 0.183 176.010 176.094 -0.446 0.000 1.058 112 V CA -0.157 61.972 62.300 -0.286 0.000 0.897 112 V CB 0.676 32.323 31.823 -0.294 0.000 1.052 112 V HN 0.592 nan 8.190 nan 0.000 0.480 113 L N 5.849 126.881 121.223 -0.319 0.000 2.292 113 L HA 0.543 4.883 4.340 -0.001 0.000 0.284 113 L C -0.435 176.308 176.870 -0.211 0.000 1.065 113 L CA -0.068 54.594 54.840 -0.297 0.000 0.806 113 L CB 1.077 43.035 42.059 -0.168 0.000 1.175 113 L HN 0.460 nan 8.230 nan 0.000 0.431 114 F N 2.418 122.163 119.950 -0.341 0.000 2.427 114 F HA 0.265 4.791 4.527 -0.001 0.000 0.346 114 F C 0.540 175.941 175.800 -0.664 0.000 1.120 114 F CA -0.792 56.850 58.000 -0.598 0.000 1.033 114 F CB 1.379 39.767 39.000 -1.021 0.000 1.126 114 F HN 0.529 nan 8.300 nan 0.000 0.462 115 N N 3.784 122.289 118.700 -0.325 0.000 2.589 115 N HA 0.206 4.945 4.740 -0.001 0.000 0.232 115 N C -0.209 175.121 175.510 -0.300 0.000 1.015 115 N CA -0.467 52.428 53.050 -0.258 0.000 0.931 115 N CB 0.426 38.870 38.487 -0.072 0.000 1.150 115 N HN 0.461 nan 8.380 nan 0.000 0.512 116 F N 1.411 121.225 119.950 -0.227 0.000 2.797 116 F HA 0.282 4.809 4.527 0.001 0.000 0.302 116 F C 1.792 177.148 175.800 -0.739 0.000 1.130 116 F CA -0.408 57.240 58.000 -0.586 0.000 1.387 116 F CB -0.181 38.227 39.000 -0.987 0.000 1.107 116 F HN 0.335 nan 8.300 nan 0.000 0.577 117 G N 0.046 108.757 108.800 -0.149 0.000 2.616 117 G HA2 0.136 4.096 3.960 -0.001 0.000 0.268 117 G HA3 0.136 4.096 3.960 -0.001 0.000 0.268 117 G C 0.886 175.809 174.900 0.038 0.000 1.213 117 G CA -0.490 44.642 45.100 0.052 0.000 0.926 117 G HN 0.171 nan 8.290 nan 0.000 0.523 118 K N -0.340 120.121 120.400 0.103 0.000 2.366 118 K HA 0.041 4.361 4.320 -0.001 0.000 0.198 118 K C 0.250 176.896 176.600 0.077 0.000 1.044 118 K CA 0.633 56.965 56.287 0.076 0.000 0.973 118 K CB 0.192 32.745 32.500 0.089 0.000 0.767 118 K HN 0.382 nan 8.250 nan 0.000 0.475 119 E N 1.567 121.830 120.200 0.105 0.000 2.222 119 E HA 0.106 4.456 4.350 -0.001 0.000 0.267 119 E C -0.529 176.133 176.600 0.103 0.000 0.963 119 E CA -0.580 55.880 56.400 0.101 0.000 0.837 119 E CB 1.278 31.052 29.700 0.124 0.000 1.183 119 E HN 0.105 nan 8.360 nan 0.000 0.403 120 K N 0.723 121.172 120.400 0.082 0.000 2.319 120 K HA 0.261 4.580 4.320 -0.001 0.000 0.265 120 K C -0.710 175.973 176.600 0.138 0.000 1.000 120 K CA -0.220 56.121 56.287 0.090 0.000 0.943 120 K CB 0.603 33.133 32.500 0.049 0.000 0.950 120 K HN 0.404 nan 8.250 nan 0.000 0.485 121 F N 1.660 121.598 119.950 -0.020 0.000 2.449 121 F HA 0.233 4.760 4.527 -0.001 0.000 0.342 121 F C -0.613 175.173 175.800 -0.023 0.000 1.127 121 F CA -0.809 57.163 58.000 -0.047 0.000 0.975 121 F CB 1.569 40.547 39.000 -0.038 0.000 1.146 121 F HN 0.526 nan 8.300 nan 0.000 0.444 122 E N 5.547 125.364 120.200 -0.639 0.000 2.200 122 E HA 0.298 4.648 4.350 -0.001 0.000 0.283 122 E C -0.887 175.294 176.600 -0.698 0.000 1.015 122 E CA -0.414 55.703 56.400 -0.472 0.000 0.819 122 E CB 2.142 31.658 29.700 -0.307 0.000 1.081 122 E HN 0.344 nan 8.360 nan 0.000 0.397 123 V N 4.531 124.273 119.914 -0.286 0.000 2.398 123 V HA 0.241 4.361 4.120 -0.001 0.000 0.286 123 V C 0.240 176.326 176.094 -0.012 0.000 1.026 123 V CA -0.750 61.488 62.300 -0.103 0.000 0.868 123 V CB 1.351 33.276 31.823 0.169 0.000 0.982 123 V HN 0.385 nan 8.190 nan 0.000 0.443 124 K N 3.185 123.569 120.400 -0.027 0.000 2.156 124 K HA 0.404 4.724 4.320 -0.001 0.000 0.254 124 K C -0.146 176.478 176.600 0.041 0.000 0.950 124 K CA -0.986 55.299 56.287 -0.004 0.000 0.849 124 K CB 1.866 34.350 32.500 -0.028 0.000 1.100 124 K HN 0.601 nan 8.250 nan 0.000 0.434 125 K N 0.358 120.772 120.400 0.023 0.000 2.530 125 K HA -0.092 4.228 4.320 -0.001 0.000 0.280 125 K C 0.687 177.321 176.600 0.056 0.000 1.004 125 K CA 1.636 57.932 56.287 0.016 0.000 1.071 125 K CB -0.159 32.312 32.500 -0.048 0.000 0.876 125 K HN 0.813 nan 8.250 nan 0.000 0.487 126 G N 3.147 112.014 108.800 0.112 0.000 2.176 126 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.253 126 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.253 126 G C -0.467 174.585 174.900 0.253 0.000 0.979 126 G CA 0.228 45.457 45.100 0.215 0.000 0.641 126 G HN 0.736 nan 8.290 nan 0.000 0.530 127 D N 0.552 121.028 120.400 0.127 0.000 2.389 127 D HA 0.449 5.089 4.640 -0.001 0.000 0.247 127 D C 0.945 177.216 176.300 -0.048 0.000 1.128 127 D CA -0.016 54.012 54.000 0.047 0.000 0.884 127 D CB 0.528 41.352 40.800 0.040 0.000 1.194 127 D HN 0.310 nan 8.370 nan 0.000 0.441 128 R N 2.044 122.420 120.500 -0.206 0.000 2.220 128 R HA 0.203 4.543 4.340 -0.001 0.000 0.340 128 R C 0.528 176.752 176.300 -0.127 0.000 1.076 128 R CA -0.188 55.699 56.100 -0.356 0.000 0.920 128 R CB 0.234 30.227 30.300 -0.511 0.000 1.062 128 R HN 0.405 nan 8.270 nan 0.000 0.469 129 I N -0.924 119.604 120.570 -0.070 0.000 4.081 129 I HA 0.526 4.695 4.170 -0.001 0.000 0.333 129 I C 0.188 176.286 176.117 -0.033 0.000 1.413 129 I CA -0.536 60.771 61.300 0.011 0.000 1.110 129 I CB 0.650 38.704 38.000 0.090 0.000 1.082 129 I HN 0.412 nan 8.210 nan 0.000 0.402 130 A N 0.913 123.696 122.820 -0.062 0.000 2.511 130 A HA 0.808 5.128 4.320 -0.001 0.000 0.293 130 A C -1.728 175.818 177.584 -0.064 0.000 1.098 130 A CA -0.560 51.439 52.037 -0.064 0.000 0.643 130 A CB 0.927 19.888 19.000 -0.064 0.000 1.302 130 A HN 0.366 nan 8.150 nan 0.000 0.446 131 Q N -0.197 119.572 119.800 -0.051 0.000 2.421 131 Q HA 0.776 5.115 4.340 -0.001 0.000 0.280 131 Q C -1.933 174.056 176.000 -0.019 0.000 1.085 131 Q CA -0.859 54.923 55.803 -0.035 0.000 0.807 131 Q CB 2.049 30.758 28.738 -0.048 0.000 1.405 131 Q HN 0.929 nan 8.270 nan 0.000 0.419 132 L N 2.631 123.865 121.223 0.017 0.000 2.287 132 L HA 0.564 4.904 4.340 -0.001 0.000 0.287 132 L C -1.488 175.392 176.870 0.015 0.000 1.022 132 L CA -0.477 54.373 54.840 0.018 0.000 0.814 132 L CB 1.260 43.347 42.059 0.047 0.000 1.217 132 L HN 0.713 nan 8.230 nan 0.000 0.420 133 I N 4.397 124.934 120.570 -0.054 0.000 2.404 133 I HA 0.260 4.430 4.170 -0.001 0.000 0.293 133 I C -0.417 175.608 176.117 -0.154 0.000 0.992 133 I CA -0.536 60.712 61.300 -0.087 0.000 1.149 133 I CB 1.593 39.524 38.000 -0.114 0.000 1.315 133 I HN 0.543 nan 8.210 nan 0.000 0.446 134 C N 5.565 124.806 119.300 -0.098 0.000 2.262 134 C HA 0.151 4.610 4.460 -0.001 0.000 0.413 134 C C 0.580 175.467 174.990 -0.172 0.000 1.019 134 C CA -0.687 58.260 59.018 -0.118 0.000 1.320 134 C CB -1.793 25.936 27.740 -0.019 0.000 1.657 134 C HN 0.543 nan 8.230 nan 0.000 0.510 135 E N 2.411 122.402 120.200 -0.348 0.000 2.257 135 E HA 0.122 4.472 4.350 -0.001 0.000 0.278 135 E C 0.187 176.693 176.600 -0.156 0.000 1.049 135 E CA 0.078 56.297 56.400 -0.302 0.000 0.876 135 E CB 0.788 30.186 29.700 -0.502 0.000 1.035 135 E HN 0.604 nan 8.360 nan 0.000 0.419 136 R N 2.923 123.365 120.500 -0.096 0.000 2.442 136 R HA 0.371 4.711 4.340 -0.001 0.000 0.291 136 R C 0.528 176.754 176.300 -0.124 0.000 1.069 136 R CA 0.054 56.103 56.100 -0.085 0.000 1.022 136 R CB 0.240 30.476 30.300 -0.106 0.000 0.976 136 R HN 0.506 nan 8.270 nan 0.000 0.443 137 I N -1.524 118.962 120.570 -0.141 0.000 3.095 137 I HA 0.509 4.678 4.170 -0.001 0.000 0.310 137 I C -0.913 175.028 176.117 -0.293 0.000 1.196 137 I CA -1.240 59.916 61.300 -0.239 0.000 0.985 137 I CB 1.847 39.739 38.000 -0.179 0.000 1.250 137 I HN 0.292 nan 8.210 nan 0.000 0.446 138 F N 1.355 121.235 119.950 -0.117 0.000 2.399 138 F HA 0.441 4.968 4.527 -0.001 0.000 0.328 138 F C -0.660 175.003 175.800 -0.230 0.000 1.084 138 F CA -0.612 57.344 58.000 -0.073 0.000 1.053 138 F CB 1.242 40.233 39.000 -0.015 0.000 1.209 138 F HN 0.344 nan 8.300 nan 0.000 0.502 139 Y N 2.375 122.823 120.300 0.248 0.000 2.921 139 Y HA 0.268 4.817 4.550 -0.000 0.000 0.346 139 Y C -1.893 174.060 175.900 0.088 0.000 1.182 139 Y CA -2.142 56.036 58.100 0.129 0.000 1.319 139 Y CB -0.609 37.910 38.460 0.097 0.000 1.403 139 Y HN 0.263 nan 8.280 nan 0.000 0.554 140 P HA 0.166 nan 4.420 nan 0.000 0.278 140 P C -0.332 177.008 177.300 0.067 0.000 1.238 140 P CA -0.426 62.719 63.100 0.075 0.000 0.794 140 P CB 1.401 33.125 31.700 0.040 0.000 0.955 141 E N 1.202 121.425 120.200 0.038 0.000 2.373 141 E HA 0.199 4.549 4.350 -0.001 0.000 0.267 141 E C 0.028 176.640 176.600 0.021 0.000 1.032 141 E CA -0.345 56.074 56.400 0.030 0.000 0.889 141 E CB 0.801 30.511 29.700 0.017 0.000 0.984 141 E HN 0.460 nan 8.360 nan 0.000 0.425 142 I N 1.452 122.036 120.570 0.022 0.000 2.428 142 I HA 0.130 4.300 4.170 -0.001 0.000 0.296 142 I C -0.045 176.078 176.117 0.011 0.000 0.985 142 I CA -0.193 61.116 61.300 0.016 0.000 1.260 142 I CB 0.722 38.733 38.000 0.018 0.000 1.389 142 I HN 0.335 nan 8.210 nan 0.000 0.484 143 E N 6.757 126.961 120.200 0.007 0.000 2.263 143 E HA 0.211 4.560 4.350 -0.001 0.000 0.268 143 E C -1.398 175.205 176.600 0.005 0.000 0.884 143 E CA -0.666 55.736 56.400 0.005 0.000 0.766 143 E CB 1.577 31.278 29.700 0.001 0.000 1.196 143 E HN 0.634 nan 8.360 nan 0.000 0.416 144 E N 3.167 123.370 120.200 0.006 0.000 2.259 144 E HA 0.345 4.694 4.350 -0.001 0.000 0.281 144 E C -0.588 176.015 176.600 0.004 0.000 1.027 144 E CA -0.602 55.802 56.400 0.006 0.000 0.838 144 E CB 1.136 30.840 29.700 0.006 0.000 1.066 144 E HN 0.337 nan 8.360 nan 0.000 0.401 145 V N 0.095 120.012 119.914 0.004 0.000 3.141 145 V HA 0.564 4.684 4.120 -0.001 0.000 0.312 145 V C 0.720 176.816 176.094 0.004 0.000 1.157 145 V CA 0.061 62.363 62.300 0.004 0.000 1.041 145 V CB 0.786 32.611 31.823 0.003 0.000 1.071 145 V HN 0.775 nan 8.190 nan 0.000 0.441 146 Q N 0.406 120.208 119.800 0.004 0.000 2.163 146 Q HA 0.703 5.042 4.340 -0.001 0.000 0.198 146 Q C 1.051 177.054 176.000 0.004 0.000 0.954 146 Q CA 1.334 57.139 55.803 0.004 0.000 0.851 146 Q CB -0.151 28.588 28.738 0.003 0.000 0.928 146 Q HN 2.251 nan 8.270 nan 0.000 0.459 147 A N -0.648 122.175 122.820 0.004 0.000 2.488 147 A HA 0.701 5.020 4.320 -0.001 0.000 0.298 147 A C -0.921 176.666 177.584 0.005 0.000 1.044 147 A CA -0.560 51.480 52.037 0.005 0.000 0.693 147 A CB 1.234 20.236 19.000 0.004 0.000 1.272 147 A HN 0.377 nan 8.150 nan 0.000 0.402 148 L N 1.940 123.167 121.223 0.006 0.000 2.375 148 L HA 0.354 4.693 4.340 -0.001 0.000 0.268 148 L C 0.197 177.071 176.870 0.006 0.000 1.058 148 L CA -1.075 53.768 54.840 0.006 0.000 0.803 148 L CB 1.165 43.229 42.059 0.008 0.000 1.212 148 L HN 0.917 nan 8.230 nan 0.000 0.451 149 D N -0.048 120.356 120.400 0.005 0.000 2.378 149 D HA 0.015 4.654 4.640 -0.001 0.000 0.238 149 D C -0.672 175.632 176.300 0.007 0.000 1.180 149 D CA -0.252 53.751 54.000 0.005 0.000 0.895 149 D CB 0.734 41.537 40.800 0.004 0.000 1.192 149 D HN 0.247 nan 8.370 nan 0.000 0.438 150 D N -0.617 119.787 120.400 0.006 0.000 2.312 150 D HA 0.406 5.045 4.640 -0.001 0.000 0.248 150 D C 0.285 176.589 176.300 0.007 0.000 1.086 150 D CA -0.033 53.972 54.000 0.007 0.000 0.948 150 D CB 1.442 42.246 40.800 0.007 0.000 1.162 150 D HN 0.601 nan 8.370 nan 0.000 0.446 151 T N -2.916 111.643 114.554 0.008 0.000 2.887 151 T HA 0.248 4.598 4.350 -0.001 0.000 0.292 151 T C 0.857 175.561 174.700 0.008 0.000 1.087 151 T CA -0.753 61.352 62.100 0.008 0.000 1.009 151 T CB 2.354 71.227 68.868 0.008 0.000 1.203 151 T HN 0.171 nan 8.240 nan 0.000 0.518 152 E N 0.452 120.656 120.200 0.007 0.000 2.051 152 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 152 E C 2.093 178.697 176.600 0.007 0.000 0.991 152 E CA 1.179 57.583 56.400 0.006 0.000 0.799 152 E CB -0.137 29.566 29.700 0.005 0.000 0.748 152 E HN 0.722 nan 8.360 nan 0.000 0.449 153 R N 0.021 120.525 120.500 0.007 0.000 2.091 153 R HA -0.156 4.184 4.340 -0.001 0.000 0.238 153 R C 1.567 177.875 176.300 0.013 0.000 1.136 153 R CA 1.633 57.738 56.100 0.008 0.000 0.959 153 R CB -0.515 29.788 30.300 0.005 0.000 0.856 153 R HN 0.262 nan 8.270 nan 0.000 0.437 154 G N -0.450 108.358 108.800 0.014 0.000 2.622 154 G HA2 -0.461 3.499 3.960 -0.001 0.000 0.307 154 G HA3 -0.461 3.499 3.960 -0.001 0.000 0.307 154 G C 0.578 175.493 174.900 0.025 0.000 1.226 154 G CA 1.078 46.188 45.100 0.017 0.000 0.997 154 G HN 0.625 nan 8.290 nan 0.000 0.551 155 S N 1.053 116.771 115.700 0.030 0.000 2.631 155 S HA 0.474 4.944 4.470 -0.001 0.000 0.217 155 S C 1.338 175.974 174.600 0.060 0.000 0.958 155 S CA 0.951 59.178 58.200 0.044 0.000 0.920 155 S CB 0.047 63.271 63.200 0.039 0.000 0.776 155 S HN 1.987 nan 8.310 nan 0.000 0.517 156 G N 0.382 109.209 108.800 0.046 0.000 2.254 156 G HA2 0.478 4.438 3.960 -0.001 0.000 0.253 156 G HA3 0.478 4.438 3.960 -0.001 0.000 0.253 156 G C 0.167 175.103 174.900 0.059 0.000 1.246 156 G CA 0.116 45.246 45.100 0.050 0.000 0.946 156 G HN 0.741 nan 8.290 nan 0.000 0.474 157 G N 0.147 109.011 108.800 0.106 0.000 2.600 157 G HA2 0.557 4.517 3.960 -0.001 0.000 0.293 157 G HA3 0.557 4.517 3.960 -0.001 0.000 0.293 157 G C -0.354 174.653 174.900 0.178 0.000 1.408 157 G CA -0.842 44.310 45.100 0.087 0.000 0.782 157 G HN 0.817 nan 8.290 nan 0.000 0.482 158 F N -0.232 119.717 119.950 -0.002 0.000 3.027 158 F HA -0.101 4.425 4.527 -0.002 0.000 0.276 158 F C 1.768 177.566 175.800 -0.004 0.000 0.967 158 F CA 1.795 59.793 58.000 -0.003 0.000 0.929 158 F CB -1.138 37.860 39.000 -0.003 0.000 0.873 158 F HN 2.094 nan 8.300 nan 0.000 0.787 159 G N -0.870 107.967 108.800 0.062 0.000 2.141 159 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.231 159 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.231 159 G C 1.047 175.971 174.900 0.041 0.000 0.984 159 G CA 0.725 45.851 45.100 0.044 0.000 0.660 159 G HN 1.323 nan 8.290 nan 0.000 0.525 160 S N -0.229 115.499 115.700 0.047 0.000 2.440 160 S HA -0.111 4.358 4.470 -0.001 0.000 0.238 160 S C 2.228 176.840 174.600 0.020 0.000 1.010 160 S CA 2.329 60.552 58.200 0.038 0.000 0.972 160 S CB -0.605 62.622 63.200 0.045 0.000 0.774 160 S HN 1.605 nan 8.310 nan 0.000 0.501 161 T N -2.244 112.316 114.554 0.009 0.000 3.107 161 T HA 0.520 4.869 4.350 -0.001 0.000 0.249 161 T C 1.162 175.863 174.700 0.003 0.000 1.096 161 T CA 0.449 62.551 62.100 0.003 0.000 1.012 161 T CB -0.515 68.350 68.868 -0.005 0.000 0.977 161 T HN 1.365 nan 8.240 nan 0.000 0.527 162 G N 1.394 110.197 108.800 0.006 0.000 2.610 162 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.304 162 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.304 162 G C 0.071 174.972 174.900 0.002 0.000 1.309 162 G CA -0.182 44.922 45.100 0.006 0.000 0.906 162 G HN 0.177 nan 8.290 nan 0.000 0.521 163 K N 0.390 120.791 120.400 0.002 0.000 2.348 163 K HA 0.118 4.438 4.320 -0.001 0.000 0.194 163 K C 0.955 177.552 176.600 -0.004 0.000 1.052 163 K CA 1.408 57.695 56.287 -0.001 0.000 1.004 163 K CB 0.398 32.898 32.500 0.001 0.000 0.873 163 K HN 0.807 nan 8.250 nan 0.000 0.523 164 N N 0.000 118.698 118.700 -0.004 0.000 1.763 164 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 164 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 164 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667