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 2v1o_1_A DATA FIRST_RESID 13 DATA SEQUENCE GAMRIMRPDD ANVAGNVHGG TILKMIEEAG AIISTRHCNS QNGERCVAAL DATA SEQUENCE ARVERTDFLS PMCIGEVAHV SAEITYTSKH SVEVQVHVMS ENILTGTKKL DATA SEQUENCE TNKATLWYVP LSLKNVDKVL EVPPIVYLRQ EQEEEGRKRY EAQKLERME 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 13 G C 0.000 174.907 174.900 0.012 0.000 0.946 13 G CA 0.000 45.111 45.100 0.019 0.000 0.502 14 A N -0.291 122.539 122.820 0.015 0.000 2.449 14 A HA 0.895 5.214 4.320 -0.001 0.000 0.302 14 A C -0.415 177.142 177.584 -0.045 0.000 1.048 14 A CA -0.008 52.024 52.037 -0.008 0.000 0.708 14 A CB 1.387 20.388 19.000 0.001 0.000 1.274 14 A HN 1.973 nan 8.150 nan 0.000 0.410 15 M N 1.600 121.143 119.600 -0.096 0.000 2.484 15 M HA 0.871 5.351 4.480 -0.001 0.000 0.289 15 M C -1.016 175.201 176.300 -0.137 0.000 1.206 15 M CA -0.583 54.592 55.300 -0.207 0.000 0.892 15 M CB 2.295 34.622 32.600 -0.455 0.000 1.712 15 M HN 0.757 nan 8.290 nan 0.000 0.462 16 R N 2.565 122.989 120.500 -0.128 0.000 2.561 16 R HA 0.611 4.950 4.340 -0.001 0.000 0.266 16 R C -2.150 174.115 176.300 -0.057 0.000 1.091 16 R CA -0.643 55.416 56.100 -0.069 0.000 0.927 16 R CB 2.268 32.547 30.300 -0.034 0.000 1.240 16 R HN 1.031 nan 8.270 nan 0.000 0.449 17 I N 4.361 124.908 120.570 -0.039 0.000 2.575 17 I HA 0.158 4.327 4.170 -0.001 0.000 0.285 17 I C -0.038 176.074 176.117 -0.008 0.000 1.085 17 I CA -0.344 60.943 61.300 -0.021 0.000 1.403 17 I CB 0.789 38.780 38.000 -0.014 0.000 1.409 17 I HN 0.597 nan 8.210 nan 0.000 0.557 18 M N 7.502 127.102 119.600 -0.000 0.000 2.200 18 M HA 0.289 4.768 4.480 -0.001 0.000 0.355 18 M C -0.141 176.161 176.300 0.003 0.000 1.283 18 M CA 0.337 55.640 55.300 0.005 0.000 1.124 18 M CB 0.570 33.174 32.600 0.007 0.000 1.625 18 M HN 0.551 nan 8.290 nan 0.000 0.463 19 R N 3.016 123.519 120.500 0.006 0.000 2.828 19 R HA 0.402 4.742 4.340 -0.001 0.000 0.264 19 R C -1.639 174.665 176.300 0.007 0.000 1.022 19 R CA -1.633 54.471 56.100 0.006 0.000 1.021 19 R CB 0.298 30.604 30.300 0.009 0.000 1.163 19 R HN 0.301 nan 8.270 nan 0.000 0.494 20 P HA -0.174 nan 4.420 nan 0.000 0.216 20 P C 0.068 177.380 177.300 0.021 0.000 1.150 20 P CA 1.362 64.466 63.100 0.006 0.000 0.843 20 P CB 0.215 31.919 31.700 0.007 0.000 0.787 21 D N -1.464 118.954 120.400 0.030 0.000 2.348 21 D HA -0.092 4.548 4.640 -0.001 0.000 0.216 21 D C 1.102 177.454 176.300 0.086 0.000 0.970 21 D CA 0.788 54.819 54.000 0.051 0.000 0.889 21 D CB -0.527 40.294 40.800 0.035 0.000 0.912 21 D HN 0.174 nan 8.370 nan 0.000 0.524 22 D N -0.297 120.143 120.400 0.066 0.000 2.355 22 D HA 0.126 4.766 4.640 -0.001 0.000 0.218 22 D C 0.442 176.779 176.300 0.061 0.000 1.004 22 D CA 0.274 54.324 54.000 0.085 0.000 0.880 22 D CB 0.461 41.285 40.800 0.040 0.000 0.911 22 D HN 0.100 nan 8.370 nan 0.000 0.528 23 A N 0.872 123.680 122.820 -0.019 0.000 2.423 23 A HA 0.491 4.811 4.320 -0.001 0.000 0.304 23 A C 0.133 177.521 177.584 -0.327 0.000 1.104 23 A CA -0.841 51.047 52.037 -0.248 0.000 0.757 23 A CB 1.479 20.396 19.000 -0.137 0.000 1.313 23 A HN 0.073 nan 8.150 nan 0.000 0.423 24 N N -0.302 118.060 118.700 -0.564 0.000 2.290 24 N HA 0.158 4.897 4.740 -0.001 0.000 0.269 24 N C 1.033 176.492 175.510 -0.085 0.000 1.295 24 N CA 0.387 53.285 53.050 -0.253 0.000 0.932 24 N CB -0.372 37.981 38.487 -0.223 0.000 1.128 24 N HN 0.899 nan 8.380 nan 0.000 0.532 25 V N -4.777 115.121 119.914 -0.026 0.000 3.078 25 V HA 0.105 4.225 4.120 -0.001 0.000 0.265 25 V C 1.702 177.781 176.094 -0.025 0.000 1.122 25 V CA 1.511 63.803 62.300 -0.013 0.000 1.141 25 V CB -1.629 30.196 31.823 0.003 0.000 0.735 25 V HN 0.757 nan 8.190 nan 0.000 0.498 26 A N -0.068 122.727 122.820 -0.042 0.000 2.238 26 A HA 0.530 4.850 4.320 -0.001 0.000 0.210 26 A C 2.042 179.599 177.584 -0.044 0.000 1.179 26 A CA 0.874 52.889 52.037 -0.038 0.000 0.827 26 A CB -0.357 18.621 19.000 -0.036 0.000 0.856 26 A HN 1.607 nan 8.150 nan 0.000 0.488 27 G N -0.682 108.081 108.800 -0.061 0.000 2.157 27 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.239 27 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.239 27 G C -0.142 174.712 174.900 -0.075 0.000 0.982 27 G CA 0.131 45.196 45.100 -0.058 0.000 0.650 27 G HN 0.589 nan 8.290 nan 0.000 0.527 28 N N -0.194 118.442 118.700 -0.107 0.000 2.456 28 N HA 0.518 5.258 4.740 -0.001 0.000 0.288 28 N C 0.307 175.701 175.510 -0.194 0.000 1.059 28 N CA -0.538 52.444 53.050 -0.113 0.000 0.946 28 N CB 2.117 40.550 38.487 -0.090 0.000 1.150 28 N HN 0.094 nan 8.380 nan 0.000 0.479 29 V N 2.974 122.807 119.914 -0.135 0.000 2.655 29 V HA -0.065 4.055 4.120 -0.001 0.000 0.300 29 V C 0.570 176.560 176.094 -0.172 0.000 1.044 29 V CA 0.044 62.262 62.300 -0.136 0.000 1.095 29 V CB -0.097 31.703 31.823 -0.038 0.000 0.952 29 V HN 0.651 nan 8.190 nan 0.000 0.485 30 H N 3.635 122.670 119.070 -0.057 0.000 2.848 30 H HA 0.050 4.606 4.556 -0.001 0.000 0.341 30 H C 1.413 176.649 175.328 -0.154 0.000 1.060 30 H CA 0.691 56.682 56.048 -0.095 0.000 1.444 30 H CB 0.945 30.665 29.762 -0.069 0.000 1.446 30 H HN 0.824 nan 8.280 nan 0.000 0.583 31 G N 2.773 111.485 108.800 -0.147 0.000 2.505 31 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.220 31 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.220 31 G C 1.803 176.587 174.900 -0.193 0.000 1.145 31 G CA 0.827 45.667 45.100 -0.434 0.000 0.761 31 G HN 0.706 nan 8.290 nan 0.000 0.571 32 G N -0.007 108.748 108.800 -0.075 0.000 2.442 32 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.219 32 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.219 32 G C 1.841 176.752 174.900 0.019 0.000 1.141 32 G CA 1.768 46.852 45.100 -0.026 0.000 0.763 32 G HN 0.406 nan 8.290 nan 0.000 0.554 33 T N 1.634 116.214 114.554 0.043 0.000 2.708 33 T HA -0.093 4.257 4.350 -0.001 0.000 0.266 33 T C 2.334 177.076 174.700 0.070 0.000 1.037 33 T CA 1.019 63.154 62.100 0.059 0.000 1.146 33 T CB -0.082 68.832 68.868 0.076 0.000 0.865 33 T HN 0.107 nan 8.240 nan 0.000 0.435 34 I N 1.011 121.633 120.570 0.087 0.000 2.252 34 I HA -0.031 4.138 4.170 -0.001 0.000 0.245 34 I C 2.374 178.597 176.117 0.176 0.000 1.102 34 I CA 1.042 62.433 61.300 0.152 0.000 1.385 34 I CB -1.376 36.776 38.000 0.253 0.000 1.064 34 I HN 0.264 nan 8.210 nan 0.000 0.414 35 L N 0.593 121.923 121.223 0.178 0.000 2.042 35 L HA -0.260 4.079 4.340 -0.001 0.000 0.210 35 L C 2.651 179.590 176.870 0.114 0.000 1.076 35 L CA 1.579 56.522 54.840 0.171 0.000 0.749 35 L CB -0.607 41.539 42.059 0.144 0.000 0.893 35 L HN 0.234 nan 8.230 nan 0.000 0.432 36 K N 0.147 120.598 120.400 0.086 0.000 2.032 36 K HA -0.204 4.115 4.320 -0.001 0.000 0.209 36 K C 2.184 178.829 176.600 0.075 0.000 1.048 36 K CA 1.584 57.913 56.287 0.071 0.000 0.927 36 K CB -0.061 32.470 32.500 0.052 0.000 0.712 36 K HN 0.186 nan 8.250 nan 0.000 0.441 37 M N 0.276 119.922 119.600 0.077 0.000 2.175 37 M HA -0.136 4.344 4.480 -0.001 0.000 0.264 37 M C 2.143 178.490 176.300 0.078 0.000 1.063 37 M CA 1.407 56.748 55.300 0.069 0.000 1.119 37 M CB -0.289 32.351 32.600 0.066 0.000 1.377 37 M HN 0.171 nan 8.290 nan 0.000 0.415 38 I N -0.026 120.601 120.570 0.095 0.000 2.163 38 I HA -0.296 3.874 4.170 -0.001 0.000 0.243 38 I C 2.719 178.904 176.117 0.112 0.000 1.085 38 I CA 1.333 62.690 61.300 0.095 0.000 1.347 38 I CB -0.480 37.578 38.000 0.097 0.000 1.044 38 I HN 0.340 nan 8.210 nan 0.000 0.408 39 E N 0.989 121.264 120.200 0.125 0.000 2.107 39 E HA -0.208 4.142 4.350 -0.001 0.000 0.191 39 E C 1.975 178.670 176.600 0.158 0.000 0.982 39 E CA 1.185 57.691 56.400 0.177 0.000 0.809 39 E CB 0.067 29.856 29.700 0.150 0.000 0.756 39 E HN 0.526 nan 8.360 nan 0.000 0.459 40 E N 0.306 120.564 120.200 0.097 0.000 2.058 40 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 40 E C 2.049 178.668 176.600 0.031 0.000 0.997 40 E CA 1.232 57.667 56.400 0.059 0.000 0.801 40 E CB -0.149 29.577 29.700 0.044 0.000 0.746 40 E HN 0.265 nan 8.360 nan 0.000 0.450 41 A N 1.140 123.982 122.820 0.037 0.000 1.902 41 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 41 A C 2.459 180.029 177.584 -0.023 0.000 1.181 41 A CA 1.739 53.784 52.037 0.013 0.000 0.623 41 A CB -1.218 17.801 19.000 0.031 0.000 0.818 41 A HN 0.370 nan 8.150 nan 0.000 0.443 42 G N -0.513 108.300 108.800 0.021 0.000 2.440 42 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.218 42 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.218 42 G C 1.736 176.329 174.900 -0.511 0.000 1.154 42 G CA 1.527 46.588 45.100 -0.064 0.000 0.767 42 G HN 0.809 nan 8.290 nan 0.000 0.552 43 A N 0.590 123.239 122.820 -0.285 0.000 1.898 43 A HA 0.085 4.404 4.320 -0.001 0.000 0.216 43 A C 2.407 179.842 177.584 -0.247 0.000 1.181 43 A CA 1.245 53.087 52.037 -0.324 0.000 0.620 43 A CB -0.325 18.662 19.000 -0.023 0.000 0.819 43 A HN 0.374 nan 8.150 nan 0.000 0.442 44 I N -0.723 119.760 120.570 -0.145 0.000 2.142 44 I HA -0.226 3.943 4.170 -0.001 0.000 0.240 44 I C 2.407 178.455 176.117 -0.115 0.000 1.078 44 I CA 1.501 62.742 61.300 -0.098 0.000 1.343 44 I CB -0.182 37.784 38.000 -0.056 0.000 1.046 44 I HN 0.388 nan 8.210 nan 0.000 0.405 45 I N 0.293 120.781 120.570 -0.138 0.000 2.315 45 I HA -0.299 3.871 4.170 -0.001 0.000 0.248 45 I C 2.693 178.738 176.117 -0.119 0.000 1.117 45 I CA 1.713 62.946 61.300 -0.112 0.000 1.404 45 I CB 0.027 37.966 38.000 -0.102 0.000 1.071 45 I HN 0.328 nan 8.210 nan 0.000 0.419 46 S N -1.014 114.544 115.700 -0.236 0.000 2.371 46 S HA -0.146 4.324 4.470 -0.001 0.000 0.224 46 S C 1.917 176.467 174.600 -0.083 0.000 1.029 46 S CA 1.447 59.530 58.200 -0.194 0.000 0.978 46 S CB -0.879 62.054 63.200 -0.446 0.000 0.833 46 S HN 0.383 nan 8.310 nan 0.000 0.466 47 T N 2.322 116.802 114.554 -0.123 0.000 2.684 47 T HA -0.082 4.267 4.350 -0.001 0.000 0.267 47 T C 1.920 176.597 174.700 -0.037 0.000 1.036 47 T CA 1.546 63.611 62.100 -0.058 0.000 1.148 47 T CB -0.379 68.455 68.868 -0.056 0.000 0.863 47 T HN 0.451 nan 8.240 nan 0.000 0.436 48 R N 0.082 120.560 120.500 -0.037 0.000 2.083 48 R HA -0.186 4.153 4.340 -0.001 0.000 0.237 48 R C 2.446 178.733 176.300 -0.021 0.000 1.137 48 R CA 1.712 57.796 56.100 -0.027 0.000 0.951 48 R CB -0.519 29.767 30.300 -0.022 0.000 0.851 48 R HN 0.569 nan 8.270 nan 0.000 0.434 49 H N -0.180 118.845 119.070 -0.075 0.000 2.353 49 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 49 H C 1.809 177.103 175.328 -0.057 0.000 1.090 49 H CA 1.941 57.946 56.048 -0.072 0.000 1.327 49 H CB -0.098 29.611 29.762 -0.087 0.000 1.383 49 H HN 0.366 nan 8.280 nan 0.000 0.508 50 C N 1.275 120.506 119.300 -0.115 0.000 2.437 50 C HA -0.008 4.452 4.460 -0.001 0.000 0.283 50 C C 1.971 176.881 174.990 -0.133 0.000 1.424 50 C CA 0.436 59.379 59.018 -0.124 0.000 1.782 50 C CB -0.930 26.814 27.740 0.006 0.000 1.833 50 C HN 0.588 nan 8.230 nan 0.000 0.532 51 N N 0.531 119.159 118.700 -0.119 0.000 2.236 51 N HA -0.013 4.727 4.740 -0.001 0.000 0.196 51 N C 1.609 177.052 175.510 -0.111 0.000 1.114 51 N CA 0.588 53.583 53.050 -0.093 0.000 0.859 51 N CB 0.074 38.528 38.487 -0.056 0.000 0.982 51 N HN 0.632 nan 8.380 nan 0.000 0.493 52 S N -0.010 115.585 115.700 -0.175 0.000 2.515 52 S HA 0.005 4.475 4.470 -0.001 0.000 0.231 52 S C 1.269 175.794 174.600 -0.124 0.000 0.987 52 S CA 0.700 58.811 58.200 -0.150 0.000 0.936 52 S CB 0.180 63.266 63.200 -0.190 0.000 0.766 52 S HN 0.070 nan 8.310 nan 0.000 0.528 53 Q N 0.957 120.678 119.800 -0.131 0.000 2.172 53 Q HA 0.294 4.634 4.340 -0.001 0.000 0.217 53 Q C -0.469 175.492 176.000 -0.066 0.000 0.832 53 Q CA -0.177 55.571 55.803 -0.091 0.000 1.010 53 Q CB 0.020 28.700 28.738 -0.097 0.000 1.133 53 Q HN 0.507 nan 8.270 nan 0.000 0.489 54 N N 0.907 119.569 118.700 -0.063 0.000 2.727 54 N HA -0.169 4.571 4.740 -0.001 0.000 0.249 54 N C 0.352 175.839 175.510 -0.037 0.000 1.048 54 N CA 1.150 54.173 53.050 -0.044 0.000 0.714 54 N CB -1.352 37.114 38.487 -0.034 0.000 0.959 54 N HN 0.432 nan 8.380 nan 0.000 0.544 55 G N -0.142 108.632 108.800 -0.042 0.000 2.516 55 G HA2 0.203 4.162 3.960 -0.001 0.000 0.276 55 G HA3 0.203 4.162 3.960 -0.001 0.000 0.276 55 G C -0.063 174.826 174.900 -0.019 0.000 1.390 55 G CA -0.393 44.690 45.100 -0.029 0.000 1.050 55 G HN 0.407 nan 8.290 nan 0.000 0.519 56 E N 0.126 120.321 120.200 -0.008 0.000 2.558 56 E HA -0.024 4.326 4.350 -0.001 0.000 0.255 56 E C 0.136 176.734 176.600 -0.003 0.000 0.968 56 E CA -0.305 56.094 56.400 -0.002 0.000 0.939 56 E CB 0.388 30.092 29.700 0.008 0.000 0.921 56 E HN 0.106 nan 8.360 nan 0.000 0.477 57 R N 3.231 123.729 120.500 -0.004 0.000 2.522 57 R HA 0.083 4.423 4.340 -0.001 0.000 0.284 57 R C -0.132 176.170 176.300 0.004 0.000 1.032 57 R CA -0.034 56.063 56.100 -0.004 0.000 1.049 57 R CB -0.587 29.710 30.300 -0.004 0.000 0.956 57 R HN 0.633 nan 8.270 nan 0.000 0.422 58 C N -0.988 118.314 119.300 0.004 0.000 3.291 58 C HA 0.799 5.259 4.460 -0.001 0.000 0.316 58 C C -0.530 174.470 174.990 0.017 0.000 1.391 58 C CA -0.985 58.042 59.018 0.016 0.000 1.394 58 C CB 1.578 29.332 27.740 0.024 0.000 1.744 58 C HN 0.437 nan 8.230 nan 0.000 0.461 59 V N 1.429 121.361 119.914 0.031 0.000 2.656 59 V HA 0.757 4.876 4.120 -0.001 0.000 0.307 59 V C 0.594 176.727 176.094 0.065 0.000 1.051 59 V CA -0.029 62.292 62.300 0.035 0.000 0.893 59 V CB 1.674 33.518 31.823 0.035 0.000 0.999 59 V HN 1.440 nan 8.190 nan 0.000 0.426 60 A N 3.434 126.292 122.820 0.064 0.000 2.409 60 A HA 0.767 5.087 4.320 -0.001 0.000 0.267 60 A C 0.383 178.117 177.584 0.250 0.000 1.127 60 A CA 0.222 52.343 52.037 0.139 0.000 0.795 60 A CB 0.329 19.351 19.000 0.037 0.000 1.061 60 A HN 1.386 nan 8.150 nan 0.000 0.502 61 A N 2.498 125.488 122.820 0.285 0.000 2.305 61 A HA 0.586 4.906 4.320 -0.001 0.000 0.322 61 A C -0.238 177.478 177.584 0.221 0.000 1.187 61 A CA -0.621 51.562 52.037 0.244 0.000 0.825 61 A CB 0.498 19.578 19.000 0.133 0.000 1.164 61 A HN 1.333 nan 8.150 nan 0.000 0.498 62 L N 2.856 124.115 121.223 0.061 0.000 2.500 62 L HA 0.408 4.747 4.340 -0.001 0.000 0.272 62 L C 1.063 177.848 176.870 -0.140 0.000 1.149 62 L CA 1.082 55.725 54.840 -0.329 0.000 0.897 62 L CB 0.664 42.566 42.059 -0.263 0.000 1.178 62 L HN 0.799 nan 8.230 nan 0.000 0.473 63 A N 5.973 128.715 122.820 -0.129 0.000 2.014 63 A HA 0.280 4.600 4.320 -0.001 0.000 0.210 63 A C 1.002 178.582 177.584 -0.007 0.000 1.188 63 A CA 0.248 52.276 52.037 -0.014 0.000 0.731 63 A CB 0.106 19.140 19.000 0.056 0.000 0.858 63 A HN 0.690 nan 8.150 nan 0.000 0.464 64 R N -1.018 119.488 120.500 0.010 0.000 2.594 64 R HA 0.514 4.854 4.340 -0.001 0.000 0.265 64 R C -2.388 173.965 176.300 0.089 0.000 1.070 64 R CA -0.371 55.768 56.100 0.066 0.000 0.909 64 R CB 1.919 32.280 30.300 0.102 0.000 1.243 64 R HN 0.011 nan 8.270 nan 0.000 0.455 65 V N 3.912 123.867 119.914 0.069 0.000 2.384 65 V HA 0.326 4.446 4.120 -0.001 0.000 0.287 65 V C -0.021 176.130 176.094 0.095 0.000 1.020 65 V CA -0.866 61.478 62.300 0.072 0.000 0.850 65 V CB 1.507 33.357 31.823 0.045 0.000 0.987 65 V HN 0.711 nan 8.190 nan 0.000 0.436 66 E N 2.999 123.270 120.200 0.118 0.000 2.392 66 E HA 0.173 4.523 4.350 -0.001 0.000 0.256 66 E C 0.418 177.049 176.600 0.050 0.000 1.145 66 E CA -0.457 56.005 56.400 0.103 0.000 0.929 66 E CB 0.690 30.465 29.700 0.126 0.000 0.998 66 E HN 0.495 nan 8.360 nan 0.000 0.442 67 R N 0.780 121.304 120.500 0.039 0.000 2.583 67 R HA -0.024 4.315 4.340 -0.001 0.000 0.274 67 R C -0.433 175.861 176.300 -0.009 0.000 0.998 67 R CA 0.802 56.915 56.100 0.021 0.000 1.081 67 R CB 0.224 30.534 30.300 0.018 0.000 0.940 67 R HN 0.408 nan 8.270 nan 0.000 0.413 68 T N 3.072 117.613 114.554 -0.021 0.000 2.952 68 T HA 0.261 4.611 4.350 -0.001 0.000 0.305 68 T C -1.629 172.997 174.700 -0.124 0.000 1.064 68 T CA -0.870 61.163 62.100 -0.112 0.000 1.008 68 T CB 1.223 69.981 68.868 -0.182 0.000 1.078 68 T HN 0.569 nan 8.240 nan 0.000 0.459 69 D N 2.846 123.131 120.400 -0.192 0.000 2.192 69 D HA 0.385 5.024 4.640 -0.001 0.000 0.246 69 D C -0.750 175.391 176.300 -0.265 0.000 1.042 69 D CA -0.151 53.783 54.000 -0.110 0.000 0.847 69 D CB 1.151 41.923 40.800 -0.047 0.000 1.186 69 D HN 0.424 nan 8.370 nan 0.000 0.461 70 F N 1.814 121.766 119.950 0.003 0.000 2.371 70 F HA 0.210 4.737 4.527 -0.000 0.000 0.363 70 F C 1.573 177.376 175.800 0.004 0.000 1.122 70 F CA -0.544 57.459 58.000 0.005 0.000 1.129 70 F CB 0.929 39.936 39.000 0.011 0.000 1.173 70 F HN 0.181 nan 8.300 nan 0.000 0.489 71 L N 1.592 122.872 121.223 0.095 0.000 2.249 71 L HA 0.109 4.449 4.340 -0.001 0.000 0.207 71 L C 0.586 177.497 176.870 0.068 0.000 1.090 71 L CA 0.334 55.207 54.840 0.056 0.000 0.802 71 L CB -0.264 41.801 42.059 0.010 0.000 0.947 71 L HN 0.616 nan 8.230 nan 0.000 0.453 72 S N -1.312 114.442 115.700 0.089 0.000 2.537 72 S HA 0.604 5.073 4.470 -0.001 0.000 0.270 72 S C -2.848 171.801 174.600 0.082 0.000 1.142 72 S CA -1.224 57.018 58.200 0.069 0.000 0.870 72 S CB 1.731 64.960 63.200 0.048 0.000 1.112 72 S HN -0.160 nan 8.310 nan 0.000 0.466 73 P HA 0.351 nan 4.420 nan 0.000 0.274 73 P C -0.973 176.350 177.300 0.038 0.000 1.246 73 P CA -0.492 62.630 63.100 0.037 0.000 0.795 73 P CB 0.569 32.276 31.700 0.012 0.000 1.006 74 M N 0.612 120.228 119.600 0.027 0.000 2.602 74 M HA 0.450 4.929 4.480 -0.001 0.000 0.312 74 M C -1.352 174.948 176.300 -0.000 0.000 1.181 74 M CA -0.446 54.869 55.300 0.026 0.000 0.910 74 M CB 1.704 34.330 32.600 0.043 0.000 1.723 74 M HN 0.363 nan 8.290 nan 0.000 0.459 75 C N 2.474 121.776 119.300 0.003 0.000 2.667 75 C HA 0.567 5.027 4.460 -0.001 0.000 0.323 75 C C 0.030 175.015 174.990 -0.008 0.000 1.214 75 C CA -1.126 57.886 59.018 -0.010 0.000 1.721 75 C CB 1.286 29.023 27.740 -0.005 0.000 2.275 75 C HN 0.845 nan 8.230 nan 0.000 0.491 76 I N 2.390 122.950 120.570 -0.017 0.000 2.906 76 I HA 0.254 4.424 4.170 -0.001 0.000 0.302 76 I C 1.452 177.568 176.117 -0.002 0.000 1.220 76 I CA 2.257 63.551 61.300 -0.010 0.000 1.441 76 I CB -0.063 37.929 38.000 -0.014 0.000 1.336 76 I HN 1.116 nan 8.210 nan 0.000 0.565 77 G N 3.912 112.713 108.800 0.002 0.000 2.213 77 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.236 77 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.236 77 G C 0.158 175.065 174.900 0.012 0.000 0.991 77 G CA -0.315 44.788 45.100 0.005 0.000 0.629 77 G HN 0.629 nan 8.290 nan 0.000 0.517 78 E N -0.122 120.087 120.200 0.016 0.000 2.374 78 E HA 0.492 4.842 4.350 -0.001 0.000 0.260 78 E C -0.115 176.502 176.600 0.029 0.000 1.101 78 E CA -0.450 55.968 56.400 0.030 0.000 0.907 78 E CB 1.931 31.653 29.700 0.036 0.000 1.014 78 E HN 0.101 nan 8.360 nan 0.000 0.427 79 V N 1.931 121.873 119.914 0.047 0.000 2.370 79 V HA 0.315 4.434 4.120 -0.001 0.000 0.279 79 V C -0.039 176.081 176.094 0.044 0.000 1.029 79 V CA -0.625 61.679 62.300 0.007 0.000 0.870 79 V CB 1.122 32.930 31.823 -0.024 0.000 0.984 79 V HN 0.726 nan 8.190 nan 0.000 0.451 80 A N 4.303 127.121 122.820 -0.004 0.000 2.354 80 A HA 0.551 4.870 4.320 -0.001 0.000 0.281 80 A C -0.374 177.189 177.584 -0.035 0.000 1.174 80 A CA -0.157 51.904 52.037 0.039 0.000 0.828 80 A CB -0.338 18.684 19.000 0.037 0.000 1.099 80 A HN 0.935 nan 8.150 nan 0.000 0.516 81 H N 0.904 119.996 119.070 0.036 0.000 2.504 81 H HA 0.513 5.069 4.556 -0.000 0.000 0.322 81 H C -0.597 174.756 175.328 0.041 0.000 1.055 81 H CA -0.166 55.901 56.048 0.032 0.000 1.231 81 H CB 1.517 31.294 29.762 0.026 0.000 1.417 81 H HN 0.348 nan 8.280 nan 0.000 0.472 82 V N 3.467 123.452 119.914 0.119 0.000 2.487 82 V HA 0.460 4.580 4.120 -0.001 0.000 0.298 82 V C -0.467 175.677 176.094 0.083 0.000 1.028 82 V CA -0.725 61.634 62.300 0.097 0.000 0.860 82 V CB 1.477 33.341 31.823 0.068 0.000 0.991 82 V HN 0.920 nan 8.190 nan 0.000 0.427 83 S N 3.430 119.184 115.700 0.090 0.000 2.536 83 S HA 0.956 5.426 4.470 -0.001 0.000 0.287 83 S C -0.591 174.049 174.600 0.066 0.000 1.101 83 S CA -0.444 57.792 58.200 0.060 0.000 0.950 83 S CB 2.219 65.439 63.200 0.035 0.000 1.056 83 S HN 1.317 nan 8.310 nan 0.000 0.481 84 A N 1.441 124.279 122.820 0.030 0.000 2.413 84 A HA 0.891 5.210 4.320 -0.001 0.000 0.307 84 A C -0.715 176.864 177.584 -0.009 0.000 1.087 84 A CA -0.694 51.357 52.037 0.023 0.000 0.750 84 A CB 1.693 20.695 19.000 0.003 0.000 1.296 84 A HN 0.979 nan 8.150 nan 0.000 0.423 85 E N 1.607 121.798 120.200 -0.014 0.000 2.304 85 E HA 0.496 4.845 4.350 -0.001 0.000 0.277 85 E C -1.621 174.935 176.600 -0.073 0.000 0.898 85 E CA -0.574 55.798 56.400 -0.046 0.000 0.764 85 E CB 1.353 31.032 29.700 -0.034 0.000 1.216 85 E HN 0.600 nan 8.360 nan 0.000 0.419 86 I N 4.234 124.731 120.570 -0.121 0.000 2.436 86 I HA 0.080 4.249 4.170 -0.001 0.000 0.289 86 I C 1.263 177.294 176.117 -0.144 0.000 1.083 86 I CA 0.255 61.452 61.300 -0.172 0.000 1.372 86 I CB 1.056 38.880 38.000 -0.292 0.000 1.408 86 I HN 0.695 nan 8.210 nan 0.000 0.516 87 T N 2.564 117.064 114.554 -0.089 0.000 2.990 87 T HA 0.142 4.492 4.350 -0.001 0.000 0.250 87 T C -0.113 174.703 174.700 0.193 0.000 1.041 87 T CA -0.014 62.100 62.100 0.023 0.000 1.010 87 T CB 0.143 69.024 68.868 0.022 0.000 1.003 87 T HN 0.444 nan 8.240 nan 0.000 0.499 88 Y N 1.684 121.946 120.300 -0.063 0.000 2.558 88 Y HA 0.487 5.037 4.550 0.000 0.000 0.333 88 Y C -1.534 174.347 175.900 -0.032 0.000 1.125 88 Y CA -1.032 57.101 58.100 0.054 0.000 1.039 88 Y CB 1.916 40.425 38.460 0.083 0.000 1.331 88 Y HN 0.213 nan 8.280 nan 0.000 0.456 89 T N 0.889 115.009 114.554 -0.723 0.000 2.886 89 T HA 0.717 5.067 4.350 -0.001 0.000 0.292 89 T C -0.430 173.795 174.700 -0.792 0.000 1.012 89 T CA -0.302 61.493 62.100 -0.508 0.000 0.982 89 T CB 1.337 70.038 68.868 -0.277 0.000 1.018 89 T HN 0.820 nan 8.240 nan 0.000 0.451 90 S N 2.361 117.846 115.700 -0.358 0.000 2.677 90 S HA 0.448 4.918 4.470 -0.001 0.000 0.290 90 S C 1.341 175.801 174.600 -0.234 0.000 1.124 90 S CA -0.877 57.090 58.200 -0.389 0.000 1.017 90 S CB 1.199 64.011 63.200 -0.647 0.000 1.215 90 S HN 0.875 nan 8.310 nan 0.000 0.524 91 K N -0.191 120.076 120.400 -0.223 0.000 2.063 91 K HA -0.115 4.205 4.320 -0.001 0.000 0.208 91 K C 0.713 177.012 176.600 -0.501 0.000 1.048 91 K CA 1.583 57.655 56.287 -0.359 0.000 0.928 91 K CB -0.228 32.028 32.500 -0.408 0.000 0.713 91 K HN 0.723 nan 8.250 nan 0.000 0.442 92 H N -1.205 117.899 119.070 0.057 0.000 2.885 92 H HA 0.194 4.750 4.556 -0.001 0.000 0.254 92 H C -0.466 174.943 175.328 0.135 0.000 1.185 92 H CA 0.080 56.180 56.048 0.087 0.000 1.029 92 H CB 0.759 30.573 29.762 0.087 0.000 1.743 92 H HN 0.142 nan 8.280 nan 0.000 0.632 93 S N 0.016 115.853 115.700 0.227 0.000 2.607 93 S HA 0.620 5.090 4.470 -0.001 0.000 0.273 93 S C -0.938 173.842 174.600 0.299 0.000 1.148 93 S CA -0.667 57.728 58.200 0.325 0.000 0.833 93 S CB 2.701 66.172 63.200 0.453 0.000 1.130 93 S HN -0.080 nan 8.310 nan 0.000 0.470 94 V N 1.627 121.743 119.914 0.338 0.000 2.531 94 V HA 0.553 4.673 4.120 -0.001 0.000 0.301 94 V C -0.342 175.760 176.094 0.013 0.000 1.034 94 V CA -0.573 61.816 62.300 0.148 0.000 0.865 94 V CB 1.500 33.391 31.823 0.113 0.000 0.995 94 V HN 0.996 nan 8.190 nan 0.000 0.424 95 E N 3.409 123.414 120.200 -0.325 0.000 2.174 95 E HA 0.625 4.975 4.350 -0.001 0.000 0.282 95 E C -1.611 174.769 176.600 -0.367 0.000 0.992 95 E CA -0.379 55.527 56.400 -0.823 0.000 0.803 95 E CB 1.852 30.830 29.700 -1.203 0.000 1.090 95 E HN 0.504 nan 8.360 nan 0.000 0.396 96 V N 4.762 124.508 119.914 -0.279 0.000 2.531 96 V HA 0.239 4.359 4.120 -0.001 0.000 0.301 96 V C -0.480 175.559 176.094 -0.092 0.000 1.034 96 V CA -0.839 61.395 62.300 -0.110 0.000 0.865 96 V CB 1.727 33.561 31.823 0.017 0.000 0.995 96 V HN 0.718 nan 8.190 nan 0.000 0.424 97 Q N 2.822 122.592 119.800 -0.050 0.000 2.271 97 Q HA 0.688 5.028 4.340 -0.001 0.000 0.258 97 Q C -1.163 174.872 176.000 0.058 0.000 0.936 97 Q CA -0.526 55.274 55.803 -0.004 0.000 0.909 97 Q CB 2.524 31.285 28.738 0.039 0.000 1.253 97 Q HN 0.589 nan 8.270 nan 0.000 0.440 98 V N 2.648 122.582 119.914 0.033 0.000 2.540 98 V HA 0.319 4.438 4.120 -0.001 0.000 0.302 98 V C -1.025 175.083 176.094 0.022 0.000 1.035 98 V CA -0.884 61.457 62.300 0.069 0.000 0.873 98 V CB 1.550 33.398 31.823 0.042 0.000 0.992 98 V HN 0.727 nan 8.190 nan 0.000 0.428 99 H N 2.072 121.138 119.070 -0.008 0.000 2.466 99 H HA 0.696 5.252 4.556 -0.001 0.000 0.338 99 H C -0.604 174.732 175.328 0.013 0.000 1.091 99 H CA -0.446 55.596 56.048 -0.009 0.000 1.207 99 H CB 1.964 31.721 29.762 -0.009 0.000 1.466 99 H HN 0.419 nan 8.280 nan 0.000 0.493 100 V N 4.702 124.667 119.914 0.085 0.000 2.409 100 V HA 0.314 4.434 4.120 -0.001 0.000 0.291 100 V C -0.190 175.963 176.094 0.097 0.000 1.020 100 V CA -0.631 61.726 62.300 0.094 0.000 0.848 100 V CB 1.406 33.274 31.823 0.076 0.000 0.990 100 V HN 0.727 nan 8.190 nan 0.000 0.430 101 M N 4.734 124.409 119.600 0.125 0.000 2.393 101 M HA 0.582 5.062 4.480 -0.001 0.000 0.316 101 M C -0.106 176.279 176.300 0.142 0.000 1.087 101 M CA -0.339 55.020 55.300 0.098 0.000 0.937 101 M CB 2.137 34.761 32.600 0.040 0.000 1.668 101 M HN 0.748 nan 8.290 nan 0.000 0.438 102 S N 3.103 118.867 115.700 0.106 0.000 2.554 102 S HA 0.490 4.960 4.470 -0.001 0.000 0.278 102 S C -0.752 173.912 174.600 0.108 0.000 1.242 102 S CA -0.684 57.587 58.200 0.120 0.000 1.051 102 S CB 1.597 64.846 63.200 0.082 0.000 0.986 102 S HN 0.805 nan 8.310 nan 0.000 0.502 103 E N 1.867 122.159 120.200 0.152 0.000 2.241 103 E HA 0.187 4.536 4.350 -0.001 0.000 0.263 103 E C -1.350 175.304 176.600 0.089 0.000 0.882 103 E CA -0.592 55.877 56.400 0.115 0.000 0.769 103 E CB 0.994 30.811 29.700 0.195 0.000 1.185 103 E HN 0.713 nan 8.360 nan 0.000 0.415 104 N N 5.850 124.583 118.700 0.054 0.000 2.437 104 N HA 0.096 4.835 4.740 -0.001 0.000 0.243 104 N C 0.997 176.530 175.510 0.038 0.000 1.041 104 N CA -0.154 52.920 53.050 0.040 0.000 0.940 104 N CB 0.645 39.148 38.487 0.027 0.000 1.133 104 N HN 0.669 nan 8.380 nan 0.000 0.506 105 I N 1.242 121.836 120.570 0.040 0.000 3.428 105 I HA -0.025 4.144 4.170 -0.001 0.000 0.286 105 I C 0.932 177.063 176.117 0.023 0.000 1.287 105 I CA 0.272 61.593 61.300 0.036 0.000 1.396 105 I CB 0.117 38.140 38.000 0.040 0.000 1.062 105 I HN 0.337 nan 8.210 nan 0.000 0.471 106 L N 1.287 122.521 121.223 0.019 0.000 2.168 106 L HA -0.016 4.324 4.340 -0.001 0.000 0.203 106 L C 2.744 179.621 176.870 0.012 0.000 1.078 106 L CA 1.677 56.525 54.840 0.014 0.000 0.780 106 L CB -0.761 41.305 42.059 0.011 0.000 0.939 106 L HN 0.427 nan 8.230 nan 0.000 0.451 107 T N -4.349 110.213 114.554 0.013 0.000 3.037 107 T HA 0.240 4.589 4.350 -0.001 0.000 0.252 107 T C 1.540 176.246 174.700 0.010 0.000 1.073 107 T CA 0.668 62.774 62.100 0.010 0.000 1.091 107 T CB 0.779 69.653 68.868 0.010 0.000 0.935 107 T HN 0.426 nan 8.240 nan 0.000 0.488 108 G N 1.144 109.952 108.800 0.013 0.000 2.195 108 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.246 108 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.246 108 G C 0.269 175.172 174.900 0.006 0.000 0.984 108 G CA 0.162 45.268 45.100 0.010 0.000 0.633 108 G HN 0.735 nan 8.290 nan 0.000 0.525 109 T N 2.350 116.909 114.554 0.008 0.000 2.867 109 T HA 0.438 4.787 4.350 -0.001 0.000 0.297 109 T C 0.356 175.060 174.700 0.007 0.000 0.989 109 T CA 0.561 62.665 62.100 0.006 0.000 1.159 109 T CB 0.868 69.742 68.868 0.010 0.000 0.928 109 T HN 0.442 nan 8.240 nan 0.000 0.538 110 K N 3.207 123.605 120.400 -0.004 0.000 2.259 110 K HA 0.575 4.894 4.320 -0.001 0.000 0.252 110 K C -0.463 176.137 176.600 -0.000 0.000 0.936 110 K CA -0.952 55.328 56.287 -0.010 0.000 0.810 110 K CB 2.083 34.555 32.500 -0.047 0.000 1.143 110 K HN 0.431 nan 8.250 nan 0.000 0.427 111 K N 1.706 122.114 120.400 0.012 0.000 2.422 111 K HA 0.312 4.632 4.320 -0.001 0.000 0.251 111 K C -1.265 175.351 176.600 0.028 0.000 0.933 111 K CA -1.077 55.222 56.287 0.020 0.000 0.798 111 K CB 1.914 34.431 32.500 0.028 0.000 1.238 111 K HN 0.276 nan 8.250 nan 0.000 0.428 112 L N 2.470 123.708 121.223 0.026 0.000 2.369 112 L HA 0.135 4.475 4.340 -0.001 0.000 0.279 112 L C 0.550 177.437 176.870 0.028 0.000 1.108 112 L CA 0.964 55.822 54.840 0.031 0.000 0.852 112 L CB 0.718 42.793 42.059 0.027 0.000 1.169 112 L HN 0.729 nan 8.230 nan 0.000 0.452 113 T N 4.074 118.651 114.554 0.039 0.000 2.852 113 T HA 0.084 4.433 4.350 -0.001 0.000 0.256 113 T C 0.613 175.303 174.700 -0.016 0.000 1.038 113 T CA 0.734 62.870 62.100 0.059 0.000 1.141 113 T CB -0.182 68.752 68.868 0.109 0.000 0.869 113 T HN 0.699 nan 8.240 nan 0.000 0.439 114 N N 0.423 119.067 118.700 -0.092 0.000 2.815 114 N HA 0.155 4.895 4.740 -0.001 0.000 0.253 114 N C -2.287 173.067 175.510 -0.259 0.000 1.202 114 N CA -0.392 52.497 53.050 -0.267 0.000 0.925 114 N CB 1.572 39.788 38.487 -0.452 0.000 1.622 114 N HN 0.044 nan 8.380 nan 0.000 0.497 115 K N 1.500 121.705 120.400 -0.325 0.000 2.345 115 K HA 0.763 5.083 4.320 -0.001 0.000 0.255 115 K C -1.095 175.330 176.600 -0.292 0.000 0.934 115 K CA -0.720 55.328 56.287 -0.399 0.000 0.801 115 K CB 2.100 34.320 32.500 -0.466 0.000 1.137 115 K HN 0.556 nan 8.250 nan 0.000 0.424 116 A N 1.751 124.435 122.820 -0.226 0.000 2.454 116 A HA 0.715 5.035 4.320 -0.001 0.000 0.302 116 A C -0.912 176.620 177.584 -0.087 0.000 1.079 116 A CA -0.651 51.304 52.037 -0.136 0.000 0.731 116 A CB 1.795 20.738 19.000 -0.096 0.000 1.299 116 A HN 0.526 nan 8.150 nan 0.000 0.413 117 T N 1.799 116.322 114.554 -0.052 0.000 2.824 117 T HA 0.649 4.999 4.350 -0.001 0.000 0.282 117 T C -0.673 174.006 174.700 -0.035 0.000 0.993 117 T CA -0.150 61.915 62.100 -0.059 0.000 0.967 117 T CB 0.646 69.484 68.868 -0.050 0.000 0.960 117 T HN 0.489 nan 8.240 nan 0.000 0.441 118 L N 1.804 122.970 121.223 -0.095 0.000 2.354 118 L HA 0.702 5.042 4.340 -0.001 0.000 0.264 118 L C -1.373 175.377 176.870 -0.200 0.000 1.008 118 L CA -1.032 53.772 54.840 -0.060 0.000 0.819 118 L CB 2.204 44.276 42.059 0.022 0.000 1.339 118 L HN 0.610 nan 8.230 nan 0.000 0.420 119 W N 0.710 121.963 121.300 -0.078 0.000 2.587 119 W HA 0.608 5.267 4.660 -0.002 0.000 0.324 119 W C -0.872 175.536 176.519 -0.185 0.000 1.040 119 W CA -0.232 57.111 57.345 -0.004 0.000 1.222 119 W CB 1.243 30.728 29.460 0.042 0.000 1.381 119 W HN 0.186 nan 8.180 nan 0.000 0.483 120 Y N 1.361 121.822 120.300 0.269 0.000 2.509 120 Y HA 0.708 5.258 4.550 -0.001 0.000 0.341 120 Y C -0.186 175.838 175.900 0.207 0.000 1.038 120 Y CA -1.322 56.891 58.100 0.188 0.000 1.089 120 Y CB 1.848 40.374 38.460 0.111 0.000 1.241 120 Y HN -0.030 nan 8.280 nan 0.000 0.468 121 V N 3.993 124.095 119.914 0.314 0.000 2.531 121 V HA 0.407 4.527 4.120 -0.001 0.000 0.301 121 V C -2.499 173.714 176.094 0.199 0.000 1.034 121 V CA -2.225 60.218 62.300 0.238 0.000 0.865 121 V CB 1.965 33.896 31.823 0.179 0.000 0.995 121 V HN 0.531 nan 8.190 nan 0.000 0.424 122 P HA 0.363 nan 4.420 nan 0.000 0.281 122 P C -1.130 176.228 177.300 0.098 0.000 1.252 122 P CA -0.098 63.075 63.100 0.123 0.000 0.778 122 P CB 1.001 32.762 31.700 0.102 0.000 0.895 123 L N 1.949 123.219 121.223 0.079 0.000 2.341 123 L HA 0.342 4.682 4.340 -0.001 0.000 0.278 123 L C 0.995 177.891 176.870 0.043 0.000 1.005 123 L CA -0.939 53.935 54.840 0.058 0.000 0.818 123 L CB 1.835 43.928 42.059 0.056 0.000 1.259 123 L HN 0.351 nan 8.230 nan 0.000 0.418 124 S N 1.822 117.542 115.700 0.034 0.000 2.558 124 S HA 0.112 4.581 4.470 -0.001 0.000 0.293 124 S C 1.158 175.771 174.600 0.022 0.000 1.292 124 S CA -0.277 57.938 58.200 0.025 0.000 1.063 124 S CB 0.467 63.679 63.200 0.020 0.000 0.831 124 S HN 0.560 nan 8.310 nan 0.000 0.499 125 L N 4.190 125.423 121.223 0.017 0.000 2.179 125 L HA 0.024 4.364 4.340 -0.001 0.000 0.208 125 L C 2.525 179.402 176.870 0.012 0.000 1.096 125 L CA 1.167 56.016 54.840 0.015 0.000 0.779 125 L CB -0.327 41.739 42.059 0.011 0.000 0.922 125 L HN 0.696 nan 8.230 nan 0.000 0.443 126 K N -0.059 120.347 120.400 0.010 0.000 2.044 126 K HA -0.008 4.312 4.320 -0.001 0.000 0.204 126 K C 0.301 176.906 176.600 0.009 0.000 1.049 126 K CA 0.724 57.016 56.287 0.008 0.000 0.945 126 K CB 0.355 32.859 32.500 0.007 0.000 0.724 126 K HN 0.180 nan 8.250 nan 0.000 0.440 127 N N 1.953 120.659 118.700 0.010 0.000 2.501 127 N HA 0.077 4.817 4.740 -0.001 0.000 0.245 127 N C -0.972 174.545 175.510 0.011 0.000 0.974 127 N CA -0.249 52.807 53.050 0.010 0.000 0.941 127 N CB 1.864 40.356 38.487 0.009 0.000 1.122 127 N HN 0.064 nan 8.380 nan 0.000 0.507 128 V N 0.565 120.485 119.914 0.010 0.000 2.599 128 V HA 0.082 4.202 4.120 -0.001 0.000 0.300 128 V C 0.437 176.538 176.094 0.011 0.000 1.034 128 V CA 0.062 62.370 62.300 0.012 0.000 1.115 128 V CB 0.180 32.010 31.823 0.011 0.000 0.934 128 V HN 0.712 nan 8.190 nan 0.000 0.485 129 D N 0.965 121.374 120.400 0.015 0.000 3.059 129 D HA -0.198 4.441 4.640 -0.001 0.000 0.220 129 D C 0.458 176.764 176.300 0.009 0.000 1.169 129 D CA 1.671 55.680 54.000 0.014 0.000 0.902 129 D CB -0.709 40.097 40.800 0.010 0.000 1.116 129 D HN 0.976 nan 8.370 nan 0.000 0.417 130 K N 1.238 121.644 120.400 0.011 0.000 2.349 130 K HA 0.286 4.605 4.320 -0.001 0.000 0.289 130 K C -0.111 176.497 176.600 0.013 0.000 1.064 130 K CA -0.279 56.012 56.287 0.006 0.000 0.947 130 K CB 0.757 33.263 32.500 0.010 0.000 1.007 130 K HN -0.174 nan 8.250 nan 0.000 0.478 131 V N 6.759 126.670 119.914 -0.005 0.000 2.530 131 V HA 0.170 4.289 4.120 -0.001 0.000 0.282 131 V C 0.419 176.536 176.094 0.038 0.000 1.048 131 V CA -0.361 61.942 62.300 0.004 0.000 0.997 131 V CB 0.799 32.580 31.823 -0.068 0.000 0.987 131 V HN 0.673 nan 8.190 nan 0.000 0.477 132 L N 3.804 125.094 121.223 0.111 0.000 2.334 132 L HA 0.553 4.893 4.340 -0.001 0.000 0.270 132 L C 0.348 177.383 176.870 0.274 0.000 1.018 132 L CA -0.825 54.105 54.840 0.150 0.000 0.811 132 L CB 1.526 43.636 42.059 0.085 0.000 1.271 132 L HN 0.558 nan 8.230 nan 0.000 0.443 133 E N 0.571 120.891 120.200 0.201 0.000 2.360 133 E HA 0.189 4.539 4.350 -0.001 0.000 0.269 133 E C -0.979 175.628 176.600 0.012 0.000 1.022 133 E CA -0.372 56.062 56.400 0.056 0.000 0.887 133 E CB 1.515 31.206 29.700 -0.015 0.000 0.990 133 E HN 0.176 nan 8.360 nan 0.000 0.426 134 V N 5.627 125.528 119.914 -0.022 0.000 2.465 134 V HA 0.168 4.288 4.120 -0.001 0.000 0.279 134 V C -2.029 174.051 176.094 -0.024 0.000 1.045 134 V CA -1.875 60.431 62.300 0.009 0.000 0.938 134 V CB 0.945 32.808 31.823 0.067 0.000 0.986 134 V HN 0.610 nan 8.190 nan 0.000 0.467 135 P HA 0.208 nan 4.420 nan 0.000 0.268 135 P C -2.635 174.701 177.300 0.059 0.000 1.204 135 P CA -1.110 61.938 63.100 -0.086 0.000 0.768 135 P CB -0.169 31.367 31.700 -0.272 0.000 0.842 136 P HA 0.071 nan 4.420 nan 0.000 0.269 136 P C -0.105 177.203 177.300 0.013 0.000 1.209 136 P CA 0.132 63.229 63.100 -0.005 0.000 0.776 136 P CB 0.188 31.879 31.700 -0.015 0.000 0.876 137 I N -0.151 120.331 120.570 -0.146 0.000 2.797 137 I HA 0.484 4.654 4.170 -0.001 0.000 0.310 137 I C -0.055 175.834 176.117 -0.379 0.000 0.990 137 I CA -1.142 59.984 61.300 -0.290 0.000 1.228 137 I CB 1.125 38.798 38.000 -0.545 0.000 1.406 137 I HN 0.011 nan 8.210 nan 0.000 0.534 138 V N 4.852 124.580 119.914 -0.310 0.000 2.498 138 V HA 0.303 4.422 4.120 -0.001 0.000 0.279 138 V C -0.871 174.996 176.094 -0.377 0.000 1.048 138 V CA -0.038 62.126 62.300 -0.228 0.000 0.967 138 V CB 0.621 32.386 31.823 -0.096 0.000 0.988 138 V HN 0.574 nan 8.190 nan 0.000 0.473 139 Y N 6.052 126.343 120.300 -0.015 0.000 2.387 139 Y HA 0.418 4.968 4.550 0.000 0.000 0.336 139 Y C 0.784 176.683 175.900 -0.003 0.000 1.067 139 Y CA -1.031 57.066 58.100 -0.005 0.000 1.114 139 Y CB 1.471 39.937 38.460 0.010 0.000 1.208 139 Y HN 0.378 nan 8.280 nan 0.000 0.458 140 L N 1.621 122.927 121.223 0.138 0.000 2.109 140 L HA 0.065 4.405 4.340 -0.001 0.000 0.207 140 L C 0.615 177.536 176.870 0.084 0.000 1.086 140 L CA 1.500 56.389 54.840 0.080 0.000 0.760 140 L CB -0.797 41.291 42.059 0.049 0.000 0.910 140 L HN 0.616 nan 8.230 nan 0.000 0.437 141 R N -1.036 119.527 120.500 0.106 0.000 2.744 141 R HA 0.223 4.562 4.340 -0.001 0.000 0.279 141 R C 0.672 176.998 176.300 0.044 0.000 0.977 141 R CA -0.462 55.676 56.100 0.063 0.000 0.906 141 R CB 1.809 32.134 30.300 0.042 0.000 1.197 141 R HN -0.074 nan 8.270 nan 0.000 0.463 142 Q N 1.664 121.467 119.800 0.006 0.000 2.181 142 Q HA -0.247 4.093 4.340 -0.001 0.000 0.205 142 Q C 1.384 177.335 176.000 -0.082 0.000 0.980 142 Q CA 1.828 57.602 55.803 -0.048 0.000 0.862 142 Q CB 0.225 28.946 28.738 -0.029 0.000 0.905 142 Q HN 0.649 nan 8.270 nan 0.000 0.429 143 E N -0.030 120.147 120.200 -0.037 0.000 2.130 143 E HA -0.266 4.084 4.350 -0.001 0.000 0.196 143 E C 1.908 178.485 176.600 -0.039 0.000 0.998 143 E CA 1.442 57.824 56.400 -0.031 0.000 0.806 143 E CB 0.066 29.763 29.700 -0.006 0.000 0.738 143 E HN 0.511 nan 8.360 nan 0.000 0.459 144 Q N 0.039 119.825 119.800 -0.023 0.000 2.079 144 Q HA -0.193 4.147 4.340 -0.001 0.000 0.200 144 Q C 2.136 178.066 176.000 -0.116 0.000 0.974 144 Q CA 1.482 57.299 55.803 0.023 0.000 0.840 144 Q CB -0.077 28.773 28.738 0.186 0.000 0.898 144 Q HN 0.336 nan 8.270 nan 0.000 0.430 145 E N 1.037 120.944 120.200 -0.487 0.000 2.072 145 E HA -0.207 4.143 4.350 -0.001 0.000 0.191 145 E C 1.651 178.130 176.600 -0.201 0.000 0.985 145 E CA 0.926 56.895 56.400 -0.718 0.000 0.801 145 E CB 0.182 29.282 29.700 -1.001 0.000 0.750 145 E HN 0.340 nan 8.360 nan 0.000 0.452 146 E N 0.400 120.511 120.200 -0.149 0.000 2.085 146 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 146 E C 2.085 178.640 176.600 -0.075 0.000 0.994 146 E CA 1.395 57.747 56.400 -0.079 0.000 0.801 146 E CB -0.052 29.615 29.700 -0.056 0.000 0.743 146 E HN 0.350 nan 8.360 nan 0.000 0.453 147 E N 0.050 120.213 120.200 -0.062 0.000 2.072 147 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 147 E C 2.226 178.782 176.600 -0.074 0.000 0.985 147 E CA 0.902 57.276 56.400 -0.042 0.000 0.801 147 E CB -0.198 29.497 29.700 -0.009 0.000 0.750 147 E HN 0.322 nan 8.360 nan 0.000 0.452 148 G N 1.280 110.023 108.800 -0.096 0.000 2.418 148 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.217 148 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.217 148 G C 1.533 175.941 174.900 -0.819 0.000 1.158 148 G CA 0.517 45.459 45.100 -0.263 0.000 0.771 148 G HN 0.073 nan 8.290 nan 0.000 0.545 149 R N 0.732 120.810 120.500 -0.703 0.000 2.096 149 R HA -0.043 4.296 4.340 -0.001 0.000 0.235 149 R C 2.422 178.636 176.300 -0.143 0.000 1.127 149 R CA 1.682 57.501 56.100 -0.468 0.000 0.968 149 R CB -0.339 29.928 30.300 -0.055 0.000 0.861 149 R HN 0.358 nan 8.270 nan 0.000 0.440 150 K N 0.329 120.664 120.400 -0.109 0.000 2.057 150 K HA -0.143 4.177 4.320 -0.001 0.000 0.207 150 K C 2.197 178.779 176.600 -0.030 0.000 1.049 150 K CA 1.392 57.649 56.287 -0.050 0.000 0.931 150 K CB 0.039 32.517 32.500 -0.037 0.000 0.714 150 K HN 0.185 nan 8.250 nan 0.000 0.440 151 R N -0.741 119.758 120.500 -0.002 0.000 2.075 151 R HA -0.163 4.177 4.340 -0.001 0.000 0.232 151 R C 2.363 178.754 176.300 0.151 0.000 1.126 151 R CA 1.516 57.681 56.100 0.107 0.000 0.963 151 R CB -0.563 29.855 30.300 0.196 0.000 0.858 151 R HN 0.306 nan 8.270 nan 0.000 0.435 152 Y N 2.469 122.779 120.300 0.016 0.000 2.097 152 Y HA -0.251 4.298 4.550 -0.001 0.000 0.282 152 Y C 1.810 177.611 175.900 -0.166 0.000 1.152 152 Y CA 1.711 59.756 58.100 -0.092 0.000 1.136 152 Y CB -0.316 38.142 38.460 -0.003 0.000 0.975 152 Y HN 0.035 nan 8.280 nan 0.000 0.498 153 E N 0.173 120.190 120.200 -0.305 0.000 2.118 153 E HA -0.222 4.128 4.350 -0.001 0.000 0.195 153 E C 2.390 178.824 176.600 -0.277 0.000 0.992 153 E CA 1.103 57.290 56.400 -0.355 0.000 0.804 153 E CB -0.394 29.220 29.700 -0.142 0.000 0.741 153 E HN 0.600 nan 8.360 nan 0.000 0.458 154 A N 1.615 124.329 122.820 -0.178 0.000 1.865 154 A HA -0.308 4.011 4.320 -0.001 0.000 0.217 154 A C 2.215 179.692 177.584 -0.179 0.000 1.191 154 A CA 2.143 54.100 52.037 -0.133 0.000 0.623 154 A CB -0.673 18.289 19.000 -0.063 0.000 0.826 154 A HN 0.305 nan 8.150 nan 0.000 0.444 155 Q N -0.293 119.361 119.800 -0.244 0.000 2.123 155 Q HA -0.086 4.254 4.340 -0.001 0.000 0.199 155 Q C 1.786 177.582 176.000 -0.339 0.000 0.966 155 Q CA 1.878 57.500 55.803 -0.301 0.000 0.845 155 Q CB -0.398 28.074 28.738 -0.444 0.000 0.907 155 Q HN 0.511 nan 8.270 nan 0.000 0.439 156 K N 0.313 120.444 120.400 -0.448 0.000 2.032 156 K HA -0.111 4.209 4.320 -0.001 0.000 0.209 156 K C 1.636 178.083 176.600 -0.256 0.000 1.048 156 K CA 1.246 57.288 56.287 -0.407 0.000 0.927 156 K CB -0.323 31.800 32.500 -0.628 0.000 0.712 156 K HN 0.216 nan 8.250 nan 0.000 0.441 157 L N 1.405 122.490 121.223 -0.229 0.000 2.056 157 L HA -0.072 4.268 4.340 -0.001 0.000 0.207 157 L C 2.378 179.176 176.870 -0.120 0.000 1.078 157 L CA 1.786 56.536 54.840 -0.151 0.000 0.749 157 L CB -0.939 41.042 42.059 -0.129 0.000 0.901 157 L HN 0.374 nan 8.230 nan 0.000 0.433 158 E N 0.174 120.299 120.200 -0.126 0.000 2.110 158 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 158 E C 1.805 178.351 176.600 -0.091 0.000 0.988 158 E CA 0.787 57.130 56.400 -0.096 0.000 0.804 158 E CB 0.071 29.715 29.700 -0.093 0.000 0.745 158 E HN 0.414 nan 8.360 nan 0.000 0.458 159 R N -0.426 120.006 120.500 -0.113 0.000 2.366 159 R HA 0.012 4.352 4.340 -0.001 0.000 0.201 159 R C 1.125 177.380 176.300 -0.076 0.000 1.057 159 R CA 0.368 56.411 56.100 -0.096 0.000 1.086 159 R CB -0.002 30.229 30.300 -0.115 0.000 0.914 159 R HN 0.262 nan 8.270 nan 0.000 0.476 160 M N -0.559 118.997 119.600 -0.072 0.000 2.347 160 M HA 0.150 4.629 4.480 -0.001 0.000 0.324 160 M C -0.656 175.617 176.300 -0.046 0.000 1.028 160 M CA -0.135 55.131 55.300 -0.056 0.000 0.988 160 M CB 0.776 33.341 32.600 -0.058 0.000 1.528 160 M HN -0.109 nan 8.290 nan 0.000 0.550 161 E N 0.000 120.171 120.200 -0.048 0.000 2.725 161 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 161 E CA 0.000 56.376 56.400 -0.039 0.000 0.976 161 E CB 0.000 29.682 29.700 -0.031 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440