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 3mpu_1_F DATA FIRST_RESID 11 DATA SEQUENCE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS GEMGRKDLIK DATA SEQUENCE IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP ERIDNVLVCP DATA SEQUENCE NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV LAN 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.539 177.584 -0.075 0.000 1.274 11 A CA 0.000 52.076 52.037 0.066 0.000 0.836 11 A CB 0.000 19.023 19.000 0.038 0.000 0.831 12 I N -0.155 120.374 120.570 -0.069 0.000 2.553 12 I HA 0.235 4.406 4.170 0.001 0.000 0.295 12 I C 1.038 176.907 176.117 -0.413 0.000 1.128 12 I CA 0.478 61.687 61.300 -0.152 0.000 2.128 12 I CB -0.811 37.153 38.000 -0.060 0.000 1.543 12 I HN 0.334 nan 8.210 nan 0.000 0.970 13 K N 3.523 123.549 120.400 -0.624 0.000 2.049 13 K HA 0.143 4.464 4.320 0.001 0.000 0.214 13 K C 0.945 177.293 176.600 -0.419 0.000 1.026 13 K CA -0.029 55.655 56.287 -1.005 0.000 0.954 13 K CB 0.250 32.250 32.500 -0.834 0.000 0.838 13 K HN 0.512 nan 8.250 nan 0.000 0.450 14 R N -0.696 119.668 120.500 -0.227 0.000 2.598 14 R HA 0.413 4.753 4.340 0.001 0.000 0.279 14 R C -0.513 175.779 176.300 -0.014 0.000 0.984 14 R CA 0.343 56.401 56.100 -0.070 0.000 0.999 14 R CB 1.662 31.949 30.300 -0.022 0.000 1.114 14 R HN 0.660 nan 8.270 nan 0.000 0.493 15 G N 0.603 109.452 108.800 0.082 0.000 2.260 15 G HA2 0.027 3.988 3.960 0.001 0.000 0.250 15 G HA3 0.027 3.988 3.960 0.001 0.000 0.250 15 G C -1.366 173.532 174.900 -0.004 0.000 1.340 15 G CA -0.434 44.727 45.100 0.101 0.000 1.056 15 G HN 0.668 nan 8.290 nan 0.000 0.471 16 T N -0.732 113.784 114.554 -0.064 0.000 2.906 16 T HA 0.746 5.097 4.350 0.001 0.000 0.295 16 T C -1.257 173.374 174.700 -0.116 0.000 1.061 16 T CA -0.012 61.994 62.100 -0.157 0.000 1.000 16 T CB 2.048 70.791 68.868 -0.209 0.000 1.103 16 T HN 1.742 nan 8.240 nan 0.000 0.486 17 V N 3.089 122.930 119.914 -0.122 0.000 2.777 17 V HA 0.614 4.735 4.120 0.001 0.000 0.306 17 V C -1.752 174.285 176.094 -0.095 0.000 1.112 17 V CA -1.012 61.230 62.300 -0.096 0.000 0.917 17 V CB 1.307 33.083 31.823 -0.078 0.000 1.018 17 V HN 0.850 nan 8.190 nan 0.000 0.426 18 I N 4.908 125.425 120.570 -0.090 0.000 2.328 18 I HA 0.564 4.735 4.170 0.001 0.000 0.287 18 I C -0.368 175.708 176.117 -0.069 0.000 1.012 18 I CA -0.376 60.879 61.300 -0.076 0.000 1.195 18 I CB 1.238 39.187 38.000 -0.086 0.000 1.350 18 I HN 0.451 nan 8.210 nan 0.000 0.464 19 D N 4.322 124.683 120.400 -0.065 0.000 2.277 19 D HA 0.327 4.968 4.640 0.001 0.000 0.250 19 D C -0.410 175.841 176.300 -0.080 0.000 1.032 19 D CA -0.118 53.780 54.000 -0.171 0.000 0.947 19 D CB 0.658 41.289 40.800 -0.280 0.000 1.159 19 D HN 0.597 nan 8.370 nan 0.000 0.460 20 H N -0.012 119.053 119.070 -0.008 0.000 3.304 20 H HA -0.119 4.437 4.556 0.001 0.000 0.323 20 H C -0.675 174.656 175.328 0.005 0.000 0.959 20 H CA 0.328 56.375 56.048 -0.001 0.000 1.005 20 H CB -1.153 28.608 29.762 -0.003 0.000 1.553 20 H HN 0.245 nan 8.280 nan 0.000 0.352 21 I N 4.096 124.718 120.570 0.087 0.000 2.595 21 I HA 0.201 4.371 4.170 0.001 0.000 0.276 21 I C -2.255 173.904 176.117 0.070 0.000 1.109 21 I CA -1.912 59.431 61.300 0.072 0.000 1.084 21 I CB 1.711 39.738 38.000 0.045 0.000 1.206 21 I HN 0.157 nan 8.210 nan 0.000 0.486 22 P HA -0.181 nan 4.420 nan 0.000 0.258 22 P C 0.257 177.594 177.300 0.063 0.000 1.136 22 P CA 0.503 63.642 63.100 0.065 0.000 0.761 22 P CB 0.269 32.007 31.700 0.064 0.000 0.724 23 A N 4.339 127.191 122.820 0.052 0.000 2.615 23 A HA -0.023 4.297 4.320 0.001 0.000 0.230 23 A C 1.325 178.944 177.584 0.058 0.000 1.062 23 A CA 0.831 52.897 52.037 0.048 0.000 0.758 23 A CB -0.443 18.579 19.000 0.036 0.000 0.995 23 A HN 0.550 nan 8.150 nan 0.000 0.511 24 Q N -1.526 118.311 119.800 0.063 0.000 2.324 24 Q HA -0.229 4.111 4.340 0.001 0.000 0.200 24 Q C 0.411 176.476 176.000 0.108 0.000 0.645 24 Q CA 2.240 58.087 55.803 0.073 0.000 1.377 24 Q CB -2.105 26.666 28.738 0.054 0.000 1.486 24 Q HN 1.361 nan 8.270 nan 0.000 0.796 25 I N -5.906 114.732 120.570 0.113 0.000 4.288 25 I HA 0.437 4.608 4.170 0.001 0.000 0.331 25 I C 1.623 177.819 176.117 0.132 0.000 1.322 25 I CA 0.570 61.952 61.300 0.136 0.000 1.149 25 I CB -0.041 38.041 38.000 0.138 0.000 1.112 25 I HN 0.073 nan 8.210 nan 0.000 0.403 26 G N 1.940 110.812 108.800 0.120 0.000 2.476 26 G HA2 -0.346 3.614 3.960 0.001 0.000 0.218 26 G HA3 -0.346 3.614 3.960 0.001 0.000 0.218 26 G C 1.453 176.422 174.900 0.115 0.000 1.164 26 G CA 1.273 46.432 45.100 0.098 0.000 0.768 26 G HN 0.536 nan 8.290 nan 0.000 0.560 27 F N 1.364 121.329 119.950 0.026 0.000 2.365 27 F HA 0.167 4.695 4.527 0.001 0.000 0.300 27 F C 2.485 178.303 175.800 0.030 0.000 1.090 27 F CA 1.193 59.207 58.000 0.023 0.000 1.408 27 F CB 0.092 39.104 39.000 0.020 0.000 1.060 27 F HN 0.025 nan 8.300 nan 0.000 0.534 28 K N 0.355 120.759 120.400 0.006 0.000 2.031 28 K HA -0.062 4.258 4.320 0.001 0.000 0.205 28 K C 2.011 178.541 176.600 -0.116 0.000 1.049 28 K CA 1.452 57.696 56.287 -0.073 0.000 0.939 28 K CB -0.486 32.070 32.500 0.093 0.000 0.717 28 K HN 0.319 nan 8.250 nan 0.000 0.438 29 L N 1.279 122.477 121.223 -0.042 0.000 2.447 29 L HA -0.134 4.207 4.340 0.001 0.000 0.225 29 L C 1.886 178.719 176.870 -0.063 0.000 1.148 29 L CA 0.653 55.468 54.840 -0.042 0.000 0.808 29 L CB -0.175 41.879 42.059 -0.008 0.000 0.928 29 L HN 0.172 nan 8.230 nan 0.000 0.448 30 L N -1.928 119.208 121.223 -0.146 0.000 2.592 30 L HA 0.035 4.375 4.340 0.001 0.000 0.227 30 L C 1.854 178.583 176.870 -0.235 0.000 1.127 30 L CA 0.102 54.841 54.840 -0.168 0.000 0.884 30 L CB 0.087 42.044 42.059 -0.171 0.000 1.065 30 L HN 0.170 nan 8.230 nan 0.000 0.457 31 S N -0.706 114.827 115.700 -0.279 0.000 2.591 31 S HA 0.074 4.545 4.470 0.001 0.000 0.235 31 S C 1.518 176.041 174.600 -0.130 0.000 1.074 31 S CA -0.046 58.014 58.200 -0.234 0.000 0.925 31 S CB 0.143 63.163 63.200 -0.300 0.000 0.818 31 S HN 0.098 nan 8.310 nan 0.000 0.535 32 L N 0.346 121.496 121.223 -0.123 0.000 2.376 32 L HA 0.265 4.606 4.340 0.001 0.000 0.219 32 L C 1.222 178.014 176.870 -0.131 0.000 1.133 32 L CA 1.318 56.075 54.840 -0.138 0.000 0.816 32 L CB -0.644 41.288 42.059 -0.211 0.000 0.933 32 L HN 0.261 nan 8.230 nan 0.000 0.449 33 F N -0.442 119.414 119.950 -0.156 0.000 2.706 33 F HA 0.166 4.693 4.527 0.001 0.000 0.308 33 F C 1.094 176.839 175.800 -0.091 0.000 1.095 33 F CA -0.436 57.491 58.000 -0.121 0.000 1.244 33 F CB 0.168 39.096 39.000 -0.119 0.000 1.063 33 F HN -0.072 nan 8.300 nan 0.000 0.582 34 K N 0.034 120.477 120.400 0.073 0.000 3.160 34 K HA -0.237 4.084 4.320 0.001 0.000 0.280 34 K C 0.789 177.423 176.600 0.056 0.000 1.154 34 K CA 0.604 56.908 56.287 0.029 0.000 0.822 34 K CB -2.113 30.391 32.500 0.006 0.000 1.239 34 K HN 0.324 nan 8.250 nan 0.000 0.489 35 L N -0.680 120.583 121.223 0.066 0.000 2.465 35 L HA -0.078 4.262 4.340 0.001 0.000 0.224 35 L C 2.292 179.165 176.870 0.005 0.000 1.145 35 L CA 1.454 56.314 54.840 0.033 0.000 0.834 35 L CB -0.203 41.843 42.059 -0.023 0.000 0.944 35 L HN 0.268 nan 8.230 nan 0.000 0.451 36 T N -0.663 113.888 114.554 -0.005 0.000 3.129 36 T HA -0.001 4.350 4.350 0.001 0.000 0.251 36 T C 0.854 175.557 174.700 0.005 0.000 1.117 36 T CA 0.158 62.255 62.100 -0.003 0.000 1.034 36 T CB -0.154 68.708 68.868 -0.011 0.000 0.968 36 T HN 0.334 nan 8.240 nan 0.000 0.526 37 E N 2.212 122.416 120.200 0.008 0.000 2.232 37 E HA 0.234 4.584 4.350 0.001 0.000 0.296 37 E C -0.690 175.917 176.600 0.012 0.000 1.372 37 E CA -0.142 56.264 56.400 0.009 0.000 1.527 37 E CB 0.376 30.080 29.700 0.008 0.000 1.424 37 E HN 0.289 nan 8.360 nan 0.000 0.485 38 T N 0.199 114.759 114.554 0.011 0.000 2.885 38 T HA 0.056 4.406 4.350 0.001 0.000 0.322 38 T C -0.177 174.528 174.700 0.008 0.000 1.387 38 T CA -0.926 61.180 62.100 0.010 0.000 1.041 38 T CB 1.404 70.279 68.868 0.011 0.000 1.287 38 T HN 0.176 nan 8.240 nan 0.000 0.491 39 D N -0.223 120.181 120.400 0.007 0.000 2.336 39 D HA 0.115 4.755 4.640 0.001 0.000 0.229 39 D C 0.788 177.091 176.300 0.004 0.000 1.061 39 D CA -0.010 53.993 54.000 0.006 0.000 0.875 39 D CB 0.136 40.939 40.800 0.005 0.000 0.904 39 D HN 0.249 nan 8.370 nan 0.000 0.525 40 Q N 0.958 120.760 119.800 0.004 0.000 2.631 40 Q HA 0.146 4.487 4.340 0.001 0.000 0.210 40 Q C -0.157 175.844 176.000 0.001 0.000 1.094 40 Q CA -0.239 55.566 55.803 0.002 0.000 1.055 40 Q CB 0.612 29.352 28.738 0.004 0.000 1.261 40 Q HN 0.149 nan 8.270 nan 0.000 0.615 41 R N 1.134 121.633 120.500 -0.002 0.000 2.312 41 R HA 0.436 4.777 4.340 0.001 0.000 0.311 41 R C -0.990 175.306 176.300 -0.006 0.000 1.004 41 R CA -0.407 55.691 56.100 -0.003 0.000 0.902 41 R CB 0.496 30.792 30.300 -0.006 0.000 1.073 41 R HN 0.529 nan 8.270 nan 0.000 0.457 42 I N 3.024 123.592 120.570 -0.004 0.000 2.608 42 I HA 0.340 4.510 4.170 0.001 0.000 0.295 42 I C -0.593 175.522 176.117 -0.004 0.000 1.049 42 I CA -0.591 60.705 61.300 -0.006 0.000 1.063 42 I CB 2.267 40.267 38.000 -0.000 0.000 1.248 42 I HN 0.646 nan 8.210 nan 0.000 0.424 43 T N 6.770 121.318 114.554 -0.009 0.000 2.949 43 T HA 0.626 4.977 4.350 0.001 0.000 0.300 43 T C -0.365 174.330 174.700 -0.008 0.000 0.988 43 T CA -0.425 61.671 62.100 -0.007 0.000 0.993 43 T CB 1.599 70.459 68.868 -0.013 0.000 0.984 43 T HN 0.565 nan 8.240 nan 0.000 0.442 44 I N 0.001 120.573 120.570 0.002 0.000 2.647 44 I HA 0.971 5.142 4.170 0.001 0.000 0.295 44 I C -0.412 175.710 176.117 0.009 0.000 1.078 44 I CA -0.872 60.432 61.300 0.006 0.000 1.048 44 I CB 2.170 40.185 38.000 0.025 0.000 1.239 44 I HN 0.696 nan 8.210 nan 0.000 0.421 45 G N 6.358 115.160 108.800 0.003 0.000 2.482 45 G HA2 0.734 4.694 3.960 0.001 0.000 0.317 45 G HA3 0.734 4.694 3.960 0.001 0.000 0.317 45 G C -1.448 173.458 174.900 0.010 0.000 1.241 45 G CA -0.852 44.249 45.100 0.003 0.000 0.967 45 G HN 0.643 nan 8.290 nan 0.000 0.482 46 L N 1.876 123.106 121.223 0.012 0.000 2.404 46 L HA 0.434 4.775 4.340 0.001 0.000 0.272 46 L C 0.055 176.932 176.870 0.012 0.000 0.980 46 L CA -0.982 53.870 54.840 0.019 0.000 0.836 46 L CB 1.873 43.948 42.059 0.028 0.000 1.238 46 L HN 0.646 nan 8.230 nan 0.000 0.408 47 N N 0.973 119.681 118.700 0.014 0.000 2.967 47 N HA -0.143 4.597 4.740 0.001 0.000 0.241 47 N C -0.425 175.088 175.510 0.006 0.000 0.983 47 N CA 0.668 53.725 53.050 0.011 0.000 0.918 47 N CB -0.918 37.575 38.487 0.009 0.000 1.109 47 N HN 0.528 nan 8.380 nan 0.000 0.567 48 L N -0.358 120.865 121.223 0.001 0.000 2.360 48 L HA 0.617 4.957 4.340 0.001 0.000 0.276 48 L C -2.235 174.634 176.870 -0.003 0.000 1.121 48 L CA -1.376 53.462 54.840 -0.003 0.000 0.845 48 L CB -0.174 41.879 42.059 -0.010 0.000 1.143 48 L HN -0.208 nan 8.230 nan 0.000 0.452 49 P HA 0.203 nan 4.420 nan 0.000 0.269 49 P C -0.582 176.721 177.300 0.005 0.000 1.209 49 P CA -0.052 63.053 63.100 0.007 0.000 0.776 49 P CB 1.074 32.779 31.700 0.008 0.000 0.876 50 S N 0.834 116.545 115.700 0.018 0.000 2.689 50 S HA 0.585 5.056 4.470 0.001 0.000 0.306 50 S C 1.589 176.214 174.600 0.042 0.000 1.104 50 S CA -0.220 57.996 58.200 0.025 0.000 0.973 50 S CB 0.805 64.033 63.200 0.045 0.000 1.121 50 S HN 0.474 nan 8.310 nan 0.000 0.523 51 G N 0.518 109.348 108.800 0.051 0.000 2.471 51 G HA2 -0.038 3.923 3.960 0.001 0.000 0.219 51 G HA3 -0.038 3.923 3.960 0.001 0.000 0.219 51 G C 0.818 175.747 174.900 0.048 0.000 1.125 51 G CA 0.882 46.009 45.100 0.044 0.000 0.775 51 G HN 0.843 nan 8.290 nan 0.000 0.548 52 E N -1.410 118.833 120.200 0.071 0.000 2.562 52 E HA 0.326 4.676 4.350 0.001 0.000 0.214 52 E C 1.506 178.135 176.600 0.048 0.000 0.979 52 E CA -0.099 56.330 56.400 0.049 0.000 1.002 52 E CB 0.303 30.022 29.700 0.032 0.000 1.048 52 E HN 0.453 nan 8.360 nan 0.000 0.488 53 M N -0.478 119.162 119.600 0.065 0.000 2.060 53 M HA 0.239 4.719 4.480 0.001 0.000 0.273 53 M C 1.251 177.575 176.300 0.041 0.000 1.139 53 M CA 0.714 56.047 55.300 0.056 0.000 1.091 53 M CB 1.482 34.133 32.600 0.086 0.000 1.860 53 M HN 0.233 nan 8.290 nan 0.000 0.638 54 G N 2.436 111.259 108.800 0.039 0.000 2.186 54 G HA2 -0.298 3.663 3.960 0.001 0.000 0.266 54 G HA3 -0.298 3.663 3.960 0.001 0.000 0.266 54 G C 0.213 175.127 174.900 0.024 0.000 0.982 54 G CA 1.147 46.262 45.100 0.026 0.000 0.670 54 G HN 0.381 nan 8.290 nan 0.000 0.533 55 R N -0.203 120.316 120.500 0.032 0.000 2.867 55 R HA 0.526 4.866 4.340 0.001 0.000 0.288 55 R C -0.428 175.895 176.300 0.038 0.000 1.360 55 R CA -0.046 56.071 56.100 0.029 0.000 1.042 55 R CB 0.386 30.702 30.300 0.027 0.000 1.287 55 R HN 0.703 nan 8.270 nan 0.000 0.404 56 K N 0.869 121.285 120.400 0.026 0.000 2.499 56 K HA 0.702 5.023 4.320 0.001 0.000 0.277 56 K C -1.288 175.317 176.600 0.009 0.000 1.025 56 K CA -1.010 55.292 56.287 0.025 0.000 0.900 56 K CB 1.801 34.309 32.500 0.013 0.000 1.494 56 K HN 0.158 nan 8.250 nan 0.000 0.442 57 D N 0.090 120.496 120.400 0.009 0.000 2.450 57 D HA 0.642 5.282 4.640 0.001 0.000 0.238 57 D C -1.159 175.127 176.300 -0.023 0.000 1.020 57 D CA -0.494 53.508 54.000 0.004 0.000 1.010 57 D CB 1.905 42.724 40.800 0.030 0.000 1.342 57 D HN 0.528 nan 8.370 nan 0.000 0.530 58 L N 0.165 121.373 121.223 -0.025 0.000 2.556 58 L HA 0.587 4.928 4.340 0.001 0.000 0.257 58 L C -1.811 175.037 176.870 -0.036 0.000 0.955 58 L CA -0.522 54.289 54.840 -0.048 0.000 0.850 58 L CB 1.835 43.851 42.059 -0.072 0.000 1.398 58 L HN 0.375 nan 8.230 nan 0.000 0.412 59 I N 2.925 123.466 120.570 -0.050 0.000 2.607 59 I HA 0.387 4.558 4.170 0.001 0.000 0.290 59 I C -1.167 174.914 176.117 -0.060 0.000 1.129 59 I CA -0.627 60.644 61.300 -0.048 0.000 1.042 59 I CB 2.310 40.277 38.000 -0.054 0.000 1.242 59 I HN 0.478 nan 8.210 nan 0.000 0.421 60 K N 7.061 127.431 120.400 -0.049 0.000 2.270 60 K HA 0.749 5.069 4.320 0.001 0.000 0.255 60 K C -1.137 175.436 176.600 -0.044 0.000 0.936 60 K CA -0.625 55.630 56.287 -0.052 0.000 0.809 60 K CB 2.612 35.085 32.500 -0.045 0.000 1.131 60 K HN 0.449 nan 8.250 nan 0.000 0.427 61 I N 2.093 122.635 120.570 -0.046 0.000 2.468 61 I HA 0.152 4.322 4.170 0.001 0.000 0.284 61 I C -0.038 176.071 176.117 -0.014 0.000 1.038 61 I CA -0.738 60.544 61.300 -0.029 0.000 1.083 61 I CB 1.685 39.666 38.000 -0.030 0.000 1.223 61 I HN 0.501 nan 8.210 nan 0.000 0.443 62 E N 5.326 125.518 120.200 -0.014 0.000 2.480 62 E HA -0.017 4.333 4.350 0.001 0.000 0.258 62 E C -0.175 176.432 176.600 0.012 0.000 0.984 62 E CA 0.426 56.820 56.400 -0.011 0.000 0.930 62 E CB 0.166 29.854 29.700 -0.020 0.000 0.936 62 E HN 0.591 nan 8.360 nan 0.000 0.466 63 N N 1.293 120.013 118.700 0.033 0.000 2.727 63 N HA -0.181 4.560 4.740 0.001 0.000 0.251 63 N C -1.172 174.375 175.510 0.062 0.000 1.040 63 N CA 1.092 54.166 53.050 0.040 0.000 0.712 63 N CB -1.106 37.380 38.487 -0.003 0.000 0.912 63 N HN 0.514 nan 8.380 nan 0.000 0.545 64 T N -3.710 110.934 114.554 0.149 0.000 2.868 64 T HA 0.782 5.133 4.350 0.001 0.000 0.306 64 T C -0.854 174.091 174.700 0.407 0.000 1.224 64 T CA -0.832 61.374 62.100 0.177 0.000 1.012 64 T CB 1.877 70.793 68.868 0.081 0.000 1.221 64 T HN 0.018 nan 8.240 nan 0.000 0.499 65 F N -0.015 119.915 119.950 -0.033 0.000 2.664 65 F HA 0.885 5.412 4.527 0.001 0.000 0.329 65 F C -0.917 174.862 175.800 -0.035 0.000 1.090 65 F CA -1.824 56.156 58.000 -0.034 0.000 0.978 65 F CB 1.854 40.842 39.000 -0.020 0.000 1.378 65 F HN 0.622 nan 8.300 nan 0.000 0.495 66 L N 0.237 121.488 121.223 0.046 0.000 2.465 66 L HA 0.567 4.908 4.340 0.001 0.000 0.257 66 L C -0.287 176.599 176.870 0.026 0.000 0.988 66 L CA -0.843 54.006 54.840 0.014 0.000 0.827 66 L CB 2.029 44.028 42.059 -0.100 0.000 1.397 66 L HN 0.652 nan 8.230 nan 0.000 0.410 67 S N -0.730 115.005 115.700 0.058 0.000 2.481 67 S HA 0.218 4.689 4.470 0.001 0.000 0.267 67 S C 0.693 175.310 174.600 0.029 0.000 1.174 67 S CA -0.235 57.998 58.200 0.054 0.000 1.027 67 S CB 0.886 64.126 63.200 0.068 0.000 1.117 67 S HN 0.802 nan 8.310 nan 0.000 0.495 68 E N -0.212 120.007 120.200 0.032 0.000 2.400 68 E HA -0.043 4.308 4.350 0.001 0.000 0.195 68 E C 0.419 177.040 176.600 0.035 0.000 1.012 68 E CA 0.460 56.873 56.400 0.023 0.000 0.875 68 E CB 0.015 29.727 29.700 0.019 0.000 0.859 68 E HN 0.583 nan 8.360 nan 0.000 0.498 69 D N 0.225 120.654 120.400 0.049 0.000 2.338 69 D HA -0.123 4.518 4.640 0.001 0.000 0.224 69 D C 1.727 178.080 176.300 0.089 0.000 0.967 69 D CA 0.357 54.391 54.000 0.057 0.000 0.896 69 D CB -0.245 40.583 40.800 0.048 0.000 1.028 69 D HN 0.194 nan 8.370 nan 0.000 0.493 70 Q N 1.193 121.062 119.800 0.114 0.000 2.226 70 Q HA -0.099 4.241 4.340 0.001 0.000 0.204 70 Q C 1.895 178.054 176.000 0.264 0.000 0.975 70 Q CA 0.927 56.862 55.803 0.219 0.000 0.866 70 Q CB 0.267 29.133 28.738 0.214 0.000 0.915 70 Q HN 0.016 nan 8.270 nan 0.000 0.440 71 V N 1.314 121.293 119.914 0.108 0.000 2.323 71 V HA -0.195 3.925 4.120 0.001 0.000 0.244 71 V C 1.574 177.714 176.094 0.077 0.000 1.041 71 V CA 1.940 64.263 62.300 0.038 0.000 1.025 71 V CB -0.373 31.442 31.823 -0.012 0.000 0.656 71 V HN 0.375 nan 8.190 nan 0.000 0.451 72 D N -0.443 120.004 120.400 0.078 0.000 2.309 72 D HA -0.201 4.439 4.640 0.001 0.000 0.212 72 D C 2.110 178.469 176.300 0.099 0.000 0.968 72 D CA 0.908 54.950 54.000 0.071 0.000 0.882 72 D CB -0.187 40.645 40.800 0.052 0.000 0.918 72 D HN 0.555 nan 8.370 nan 0.000 0.503 73 Q N 0.121 120.006 119.800 0.142 0.000 2.364 73 Q HA -0.102 4.238 4.340 0.001 0.000 0.209 73 Q C 1.970 178.066 176.000 0.160 0.000 0.977 73 Q CA 0.501 56.388 55.803 0.140 0.000 0.885 73 Q CB 0.030 28.838 28.738 0.118 0.000 0.941 73 Q HN 0.340 nan 8.270 nan 0.000 0.464 74 L N -0.301 121.017 121.223 0.158 0.000 2.127 74 L HA 0.011 4.352 4.340 0.001 0.000 0.203 74 L C 2.348 179.289 176.870 0.118 0.000 1.080 74 L CA 0.696 55.603 54.840 0.111 0.000 0.768 74 L CB -0.428 41.652 42.059 0.034 0.000 0.924 74 L HN 0.267 nan 8.230 nan 0.000 0.444 75 A N -0.297 122.574 122.820 0.085 0.000 2.204 75 A HA -0.240 4.080 4.320 0.001 0.000 0.220 75 A C 2.162 179.780 177.584 0.057 0.000 1.165 75 A CA 1.598 53.669 52.037 0.056 0.000 0.671 75 A CB -0.510 18.513 19.000 0.039 0.000 0.792 75 A HN 0.457 nan 8.150 nan 0.000 0.473 76 L N -3.010 118.289 121.223 0.127 0.000 2.200 76 L HA 0.078 4.418 4.340 0.001 0.000 0.200 76 L C 2.041 178.962 176.870 0.084 0.000 1.072 76 L CA 0.893 55.793 54.840 0.099 0.000 0.787 76 L CB 0.037 42.242 42.059 0.243 0.000 0.957 76 L HN 0.518 nan 8.230 nan 0.000 0.459 77 Y N -1.017 119.273 120.300 -0.018 0.000 2.462 77 Y HA 0.425 4.975 4.550 0.000 0.000 0.261 77 Y C 0.526 176.438 175.900 0.020 0.000 1.146 77 Y CA -0.156 57.954 58.100 0.016 0.000 1.283 77 Y CB 0.513 39.001 38.460 0.048 0.000 1.090 77 Y HN 0.119 nan 8.280 nan 0.000 0.526 78 A N 0.015 122.927 122.820 0.154 0.000 2.741 78 A HA 0.370 4.691 4.320 0.001 0.000 0.298 78 A C -2.579 175.038 177.584 0.054 0.000 1.153 78 A CA -0.959 51.132 52.037 0.090 0.000 0.816 78 A CB 0.519 19.574 19.000 0.093 0.000 1.396 78 A HN -0.076 nan 8.150 nan 0.000 0.407 79 P HA -0.111 nan 4.420 nan 0.000 0.219 79 P C 1.428 178.726 177.300 -0.003 0.000 1.154 79 P CA 1.075 64.179 63.100 0.006 0.000 0.826 79 P CB 0.325 32.018 31.700 -0.011 0.000 0.795 80 Q N -0.161 119.634 119.800 -0.008 0.000 2.392 80 Q HA 0.160 4.500 4.340 0.001 0.000 0.203 80 Q C 0.690 176.676 176.000 -0.023 0.000 0.917 80 Q CA 0.162 55.938 55.803 -0.044 0.000 0.939 80 Q CB -0.864 27.828 28.738 -0.078 0.000 1.063 80 Q HN -0.002 nan 8.270 nan 0.000 0.516 81 A N 2.208 125.053 122.820 0.042 0.000 2.561 81 A HA 0.282 4.603 4.320 0.001 0.000 0.234 81 A C 0.344 177.969 177.584 0.069 0.000 1.055 81 A CA 0.697 52.789 52.037 0.091 0.000 0.756 81 A CB -0.051 18.985 19.000 0.060 0.000 0.986 81 A HN 0.493 nan 8.150 nan 0.000 0.505 82 T N -0.626 113.998 114.554 0.117 0.000 2.823 82 T HA 0.552 4.902 4.350 0.001 0.000 0.279 82 T C -0.544 174.159 174.700 0.005 0.000 0.998 82 T CA -0.742 61.398 62.100 0.068 0.000 0.994 82 T CB 1.407 70.353 68.868 0.130 0.000 0.960 82 T HN 0.528 nan 8.240 nan 0.000 0.448 83 V N 4.309 124.205 119.914 -0.031 0.000 2.277 83 V HA 0.314 4.434 4.120 0.001 0.000 0.269 83 V C -0.107 175.934 176.094 -0.089 0.000 1.036 83 V CA -0.926 61.327 62.300 -0.079 0.000 0.821 83 V CB 0.113 31.875 31.823 -0.100 0.000 1.052 83 V HN 0.834 nan 8.190 nan 0.000 0.462 84 N N 4.653 123.300 118.700 -0.089 0.000 2.444 84 N HA 0.328 5.069 4.740 0.001 0.000 0.271 84 N C -0.163 175.259 175.510 -0.145 0.000 1.069 84 N CA -0.281 52.715 53.050 -0.090 0.000 0.965 84 N CB 1.852 40.303 38.487 -0.061 0.000 1.092 84 N HN 0.559 nan 8.380 nan 0.000 0.476 85 R N 3.621 124.027 120.500 -0.157 0.000 2.343 85 R HA 0.435 4.775 4.340 0.001 0.000 0.320 85 R C -0.932 175.302 176.300 -0.110 0.000 0.956 85 R CA -0.494 55.465 56.100 -0.234 0.000 0.836 85 R CB 0.545 30.656 30.300 -0.315 0.000 1.151 85 R HN 0.426 nan 8.270 nan 0.000 0.450 86 I N 3.936 124.461 120.570 -0.075 0.000 2.509 86 I HA 0.183 4.353 4.170 0.001 0.000 0.293 86 I C 0.264 176.419 176.117 0.064 0.000 1.020 86 I CA -0.437 60.859 61.300 -0.008 0.000 1.088 86 I CB 1.719 39.695 38.000 -0.040 0.000 1.267 86 I HN 0.828 nan 8.210 nan 0.000 0.430 87 D N 3.794 124.237 120.400 0.071 0.000 2.597 87 D HA -0.008 4.633 4.640 0.001 0.000 0.261 87 D C 0.290 176.612 176.300 0.037 0.000 1.023 87 D CA 0.644 54.694 54.000 0.084 0.000 0.927 87 D CB 0.875 41.734 40.800 0.098 0.000 1.168 87 D HN 0.642 nan 8.370 nan 0.000 0.491 88 N N -0.640 118.093 118.700 0.056 0.000 2.687 88 N HA 0.119 4.860 4.740 0.001 0.000 0.275 88 N C -0.956 174.705 175.510 0.251 0.000 1.789 88 N CA -0.281 52.841 53.050 0.119 0.000 0.806 88 N CB -0.234 38.335 38.487 0.137 0.000 1.256 88 N HN 0.011 nan 8.380 nan 0.000 0.500 89 Y N -1.457 118.854 120.300 0.019 0.000 4.522 89 Y HA -0.371 4.180 4.550 0.001 0.000 0.299 89 Y C 0.392 176.298 175.900 0.010 0.000 1.035 89 Y CA 1.529 59.636 58.100 0.012 0.000 2.036 89 Y CB -1.104 37.361 38.460 0.009 0.000 1.132 89 Y HN 0.492 nan 8.280 nan 0.000 0.471 90 E N 1.051 121.341 120.200 0.150 0.000 2.156 90 E HA 0.504 4.854 4.350 0.001 0.000 0.279 90 E C -0.640 175.992 176.600 0.054 0.000 0.965 90 E CA -0.562 55.892 56.400 0.089 0.000 0.789 90 E CB 1.023 30.771 29.700 0.080 0.000 1.098 90 E HN 0.047 nan 8.360 nan 0.000 0.397 91 V N 6.087 126.023 119.914 0.035 0.000 2.364 91 V HA 0.018 4.139 4.120 0.001 0.000 0.252 91 V C 0.706 176.809 176.094 0.015 0.000 1.075 91 V CA -0.350 61.958 62.300 0.013 0.000 1.033 91 V CB 0.109 31.933 31.823 0.002 0.000 1.116 91 V HN 0.603 nan 8.190 nan 0.000 0.488 92 V N 2.077 122.004 119.914 0.022 0.000 3.099 92 V HA 0.767 4.888 4.120 0.001 0.000 0.387 92 V C 0.835 176.937 176.094 0.014 0.000 1.358 92 V CA 0.301 62.618 62.300 0.029 0.000 1.528 92 V CB -1.186 30.669 31.823 0.054 0.000 1.342 92 V HN 1.088 nan 8.190 nan 0.000 0.513 93 G N 0.250 109.046 108.800 -0.006 0.000 2.318 93 G HA2 0.323 4.284 3.960 0.001 0.000 0.302 93 G HA3 0.323 4.284 3.960 0.001 0.000 0.302 93 G C -1.446 173.430 174.900 -0.039 0.000 1.633 93 G CA -0.921 44.168 45.100 -0.019 0.000 0.965 93 G HN 0.444 nan 8.290 nan 0.000 0.698 94 K N 0.568 120.949 120.400 -0.032 0.000 2.507 94 K HA 0.720 5.040 4.320 0.001 0.000 0.251 94 K C -0.324 176.256 176.600 -0.034 0.000 0.943 94 K CA -0.623 55.642 56.287 -0.036 0.000 0.794 94 K CB 1.679 34.167 32.500 -0.020 0.000 1.188 94 K HN 0.584 nan 8.250 nan 0.000 0.428 95 S N 1.885 117.559 115.700 -0.044 0.000 2.681 95 S HA 0.550 5.021 4.470 0.001 0.000 0.299 95 S C -0.958 173.626 174.600 -0.026 0.000 1.113 95 S CA -0.795 57.384 58.200 -0.036 0.000 1.013 95 S CB 1.565 64.734 63.200 -0.050 0.000 1.076 95 S HN 0.544 nan 8.310 nan 0.000 0.534 96 R N 1.385 121.874 120.500 -0.018 0.000 2.480 96 R HA 0.490 4.830 4.340 0.001 0.000 0.306 96 R C -3.003 173.292 176.300 -0.008 0.000 0.958 96 R CA -2.015 54.077 56.100 -0.014 0.000 0.861 96 R CB 0.964 31.256 30.300 -0.013 0.000 1.171 96 R HN 0.286 nan 8.270 nan 0.000 0.445 97 P HA 0.095 nan 4.420 nan 0.000 0.266 97 P C -1.115 176.188 177.300 0.005 0.000 1.419 97 P CA -0.054 63.049 63.100 0.005 0.000 1.112 97 P CB 0.397 32.103 31.700 0.010 0.000 1.438 98 S N 3.548 119.252 115.700 0.007 0.000 2.399 98 S HA 0.238 4.709 4.470 0.001 0.000 0.301 98 S C 0.271 174.877 174.600 0.011 0.000 1.093 98 S CA -1.013 57.190 58.200 0.005 0.000 1.077 98 S CB 0.076 63.279 63.200 0.004 0.000 0.980 98 S HN 0.235 nan 8.310 nan 0.000 0.494 99 L N 4.578 125.805 121.223 0.007 0.000 2.862 99 L HA 0.019 4.359 4.340 0.001 0.000 0.297 99 L C -2.086 174.794 176.870 0.017 0.000 1.190 99 L CA 0.007 54.852 54.840 0.009 0.000 0.902 99 L CB -0.347 41.712 42.059 -0.001 0.000 1.236 99 L HN 0.470 nan 8.230 nan 0.000 0.485 100 P HA 0.216 nan 4.420 nan 0.000 0.278 100 P C 0.001 177.320 177.300 0.031 0.000 1.266 100 P CA -0.473 62.645 63.100 0.031 0.000 0.807 100 P CB 0.645 32.370 31.700 0.042 0.000 1.094 101 E N -0.063 120.154 120.200 0.029 0.000 2.051 101 E HA -0.048 4.302 4.350 0.001 0.000 0.189 101 E C 0.291 176.916 176.600 0.042 0.000 0.979 101 E CA 0.978 57.395 56.400 0.029 0.000 0.803 101 E CB 0.095 29.808 29.700 0.020 0.000 0.761 101 E HN 0.407 nan 8.360 nan 0.000 0.451 102 R N 0.053 120.582 120.500 0.048 0.000 2.808 102 R HA 0.494 4.835 4.340 0.001 0.000 0.272 102 R C -0.920 175.428 176.300 0.080 0.000 0.995 102 R CA -0.833 55.308 56.100 0.067 0.000 0.917 102 R CB 1.730 32.057 30.300 0.045 0.000 1.217 102 R HN -0.078 nan 8.270 nan 0.000 0.471 103 I N 2.215 122.858 120.570 0.122 0.000 2.466 103 I HA 0.267 4.437 4.170 0.001 0.000 0.279 103 I C -0.814 175.395 176.117 0.154 0.000 1.033 103 I CA -0.597 60.772 61.300 0.115 0.000 1.123 103 I CB 1.082 39.148 38.000 0.111 0.000 1.237 103 I HN 0.522 nan 8.210 nan 0.000 0.460 104 D N 5.161 125.614 120.400 0.087 0.000 2.332 104 D HA 0.402 5.042 4.640 0.001 0.000 0.252 104 D C 0.948 177.284 176.300 0.059 0.000 1.050 104 D CA -0.263 53.789 54.000 0.086 0.000 0.970 104 D CB 1.417 42.244 40.800 0.044 0.000 1.141 104 D HN 0.382 nan 8.370 nan 0.000 0.485 105 N N -0.822 117.921 118.700 0.072 0.000 2.124 105 N HA -0.241 4.500 4.740 0.001 0.000 0.216 105 N C 1.557 177.080 175.510 0.021 0.000 0.473 105 N CA 1.795 54.865 53.050 0.035 0.000 4.165 105 N CB -1.066 37.414 38.487 -0.011 0.000 0.769 105 N HN 0.253 nan 8.380 nan 0.000 0.240 106 V N 1.938 121.840 119.914 -0.021 0.000 2.343 106 V HA -0.086 4.035 4.120 0.001 0.000 0.247 106 V C 1.690 177.766 176.094 -0.030 0.000 1.051 106 V CA 1.668 63.923 62.300 -0.074 0.000 1.036 106 V CB -0.316 31.411 31.823 -0.160 0.000 0.654 106 V HN 0.192 nan 8.190 nan 0.000 0.451 107 L N -0.918 120.316 121.223 0.017 0.000 2.400 107 L HA 0.502 4.842 4.340 0.001 0.000 0.264 107 L C -0.459 176.477 176.870 0.110 0.000 1.061 107 L CA -0.360 54.472 54.840 -0.012 0.000 0.799 107 L CB 1.604 43.539 42.059 -0.207 0.000 1.240 107 L HN -0.111 nan 8.230 nan 0.000 0.461 108 V N 0.194 120.145 119.914 0.063 0.000 2.604 108 V HA 0.192 4.313 4.120 0.001 0.000 0.305 108 V C -0.462 175.759 176.094 0.213 0.000 1.043 108 V CA -0.789 61.611 62.300 0.165 0.000 0.888 108 V CB 1.985 33.860 31.823 0.086 0.000 0.995 108 V HN 0.871 nan 8.190 nan 0.000 0.429 109 C N 8.145 127.670 119.300 0.375 0.000 2.651 109 C HA 0.258 4.719 4.460 0.001 0.000 0.410 109 C C -0.547 174.477 174.990 0.057 0.000 1.372 109 C CA -0.976 58.195 59.018 0.255 0.000 1.707 109 C CB 0.314 28.121 27.740 0.111 0.000 2.501 109 C HN 0.820 nan 8.230 nan 0.000 0.598 110 P HA -0.102 nan 4.420 nan 0.000 0.218 110 P C 0.098 177.354 177.300 -0.073 0.000 1.148 110 P CA 1.098 64.016 63.100 -0.305 0.000 0.822 110 P CB -0.163 31.129 31.700 -0.682 0.000 0.784 111 N N -0.201 118.490 118.700 -0.014 0.000 2.416 111 N HA -0.010 4.731 4.740 0.001 0.000 0.265 111 N C 1.009 176.694 175.510 0.291 0.000 1.195 111 N CA 0.328 53.507 53.050 0.215 0.000 0.943 111 N CB 0.196 38.879 38.487 0.328 0.000 1.115 111 N HN -0.070 nan 8.380 nan 0.000 0.481 112 S N 3.010 118.835 115.700 0.208 0.000 2.399 112 S HA -0.170 4.301 4.470 0.001 0.000 0.231 112 S C 1.393 176.140 174.600 0.245 0.000 1.022 112 S CA 0.872 59.186 58.200 0.190 0.000 0.983 112 S CB -0.324 62.910 63.200 0.056 0.000 0.803 112 S HN 0.657 nan 8.310 nan 0.000 0.480 113 N N 0.704 119.499 118.700 0.159 0.000 2.515 113 N HA 0.071 4.812 4.740 0.001 0.000 0.191 113 N C 0.051 175.601 175.510 0.067 0.000 1.182 113 N CA -0.046 53.067 53.050 0.106 0.000 0.879 113 N CB -0.468 38.065 38.487 0.077 0.000 0.984 113 N HN 0.558 nan 8.380 nan 0.000 0.453 114 C N 0.027 119.351 119.300 0.040 0.000 2.637 114 C HA 0.175 4.636 4.460 0.001 0.000 0.418 114 C C 2.170 177.028 174.990 -0.221 0.000 1.319 114 C CA -0.833 58.110 59.018 -0.126 0.000 1.949 114 C CB -0.993 26.589 27.740 -0.264 0.000 2.639 114 C HN 0.481 nan 8.230 nan 0.000 0.594 115 I N 4.720 125.179 120.570 -0.186 0.000 2.454 115 I HA -0.104 4.067 4.170 0.001 0.000 0.254 115 I C 2.557 178.475 176.117 -0.332 0.000 1.156 115 I CA 2.277 63.454 61.300 -0.206 0.000 1.433 115 I CB -0.209 37.675 38.000 -0.192 0.000 1.082 115 I HN 0.915 nan 8.210 nan 0.000 0.432 116 S N -0.499 114.906 115.700 -0.492 0.000 2.419 116 S HA -0.261 4.210 4.470 0.001 0.000 0.235 116 S C 2.045 176.465 174.600 -0.299 0.000 1.019 116 S CA 1.366 59.249 58.200 -0.529 0.000 0.982 116 S CB -0.799 62.124 63.200 -0.461 0.000 0.789 116 S HN 0.563 nan 8.310 nan 0.000 0.490 117 H N 1.839 120.845 119.070 -0.107 0.000 2.307 117 H HA 0.262 4.818 4.556 0.000 0.000 0.303 117 H C 2.663 177.952 175.328 -0.066 0.000 1.073 117 H CA 1.452 57.461 56.048 -0.066 0.000 1.338 117 H CB -1.075 28.662 29.762 -0.041 0.000 1.389 117 H HN 0.609 nan 8.280 nan 0.000 0.503 118 A N 1.286 124.134 122.820 0.048 0.000 2.016 118 A HA -0.038 4.283 4.320 0.001 0.000 0.217 118 A C 0.984 178.552 177.584 -0.028 0.000 1.162 118 A CA 0.502 52.545 52.037 0.009 0.000 0.662 118 A CB 0.181 19.182 19.000 0.001 0.000 0.812 118 A HN 0.214 nan 8.150 nan 0.000 0.450 119 E N -0.485 119.673 120.200 -0.071 0.000 2.232 119 E HA 0.343 4.693 4.350 0.001 0.000 0.265 119 E C -2.472 174.080 176.600 -0.080 0.000 1.001 119 E CA -2.305 54.045 56.400 -0.084 0.000 0.870 119 E CB 0.113 29.739 29.700 -0.123 0.000 1.175 119 E HN -0.065 nan 8.360 nan 0.000 0.407 120 P HA 0.001 nan 4.420 nan 0.000 0.246 120 P C -0.533 176.740 177.300 -0.044 0.000 1.675 120 P CA 0.289 63.365 63.100 -0.040 0.000 0.908 120 P CB -0.340 31.345 31.700 -0.026 0.000 1.890 121 V N -3.520 116.350 119.914 -0.073 0.000 2.823 121 V HA 0.601 4.722 4.120 0.001 0.000 0.312 121 V C -0.039 176.045 176.094 -0.017 0.000 1.072 121 V CA -0.882 61.387 62.300 -0.052 0.000 0.937 121 V CB 2.251 33.988 31.823 -0.144 0.000 1.013 121 V HN -0.132 nan 8.190 nan 0.000 0.430 122 S N 2.889 118.617 115.700 0.046 0.000 2.565 122 S HA 0.482 4.953 4.470 0.001 0.000 0.274 122 S C 0.573 175.243 174.600 0.118 0.000 1.309 122 S CA -0.032 58.206 58.200 0.063 0.000 1.043 122 S CB 1.010 64.243 63.200 0.055 0.000 0.939 122 S HN 1.416 nan 8.310 nan 0.000 0.504 123 S N 2.081 117.849 115.700 0.113 0.000 2.580 123 S HA 0.486 4.957 4.470 0.001 0.000 0.266 123 S C 0.033 174.704 174.600 0.118 0.000 1.354 123 S CA -0.583 57.703 58.200 0.144 0.000 1.008 123 S CB 0.889 64.238 63.200 0.248 0.000 0.898 123 S HN 0.634 nan 8.310 nan 0.000 0.555 124 S N 0.695 116.364 115.700 -0.052 0.000 2.563 124 S HA 0.628 5.098 4.470 0.001 0.000 0.279 124 S C -1.755 172.636 174.600 -0.350 0.000 1.155 124 S CA -0.840 57.320 58.200 -0.066 0.000 0.928 124 S CB 0.138 63.266 63.200 -0.121 0.000 1.107 124 S HN 0.618 nan 8.310 nan 0.000 0.462 125 F N 2.052 122.013 119.950 0.019 0.000 2.588 125 F HA 0.814 5.341 4.527 0.000 0.000 0.314 125 F C 0.430 176.244 175.800 0.022 0.000 1.069 125 F CA -0.857 57.164 58.000 0.035 0.000 0.931 125 F CB 2.090 41.131 39.000 0.068 0.000 1.260 125 F HN 0.718 nan 8.300 nan 0.000 0.465 126 A N 1.421 124.356 122.820 0.192 0.000 2.312 126 A HA 0.786 5.107 4.320 0.001 0.000 0.326 126 A C -1.116 176.550 177.584 0.136 0.000 1.172 126 A CA -0.638 51.469 52.037 0.116 0.000 0.821 126 A CB 0.853 19.888 19.000 0.058 0.000 1.166 126 A HN 0.532 nan 8.150 nan 0.000 0.493 127 V N 2.993 122.963 119.914 0.094 0.000 2.398 127 V HA 0.667 4.788 4.120 0.001 0.000 0.286 127 V C 0.227 176.351 176.094 0.049 0.000 1.026 127 V CA -0.577 61.768 62.300 0.075 0.000 0.868 127 V CB 0.932 32.788 31.823 0.056 0.000 0.982 127 V HN 1.076 nan 8.190 nan 0.000 0.443 128 R N 2.544 123.071 120.500 0.045 0.000 2.795 128 R HA 0.759 5.099 4.340 0.001 0.000 0.275 128 R C -0.944 175.368 176.300 0.020 0.000 0.981 128 R CA -1.116 55.002 56.100 0.028 0.000 0.917 128 R CB 1.787 32.104 30.300 0.028 0.000 1.202 128 R HN 0.415 nan 8.270 nan 0.000 0.469 129 K N 2.346 122.752 120.400 0.010 0.000 2.316 129 K HA 0.243 4.563 4.320 0.001 0.000 0.289 129 K C -0.592 176.014 176.600 0.010 0.000 1.070 129 K CA -0.078 56.211 56.287 0.003 0.000 0.928 129 K CB 0.712 33.211 32.500 -0.002 0.000 1.039 129 K HN 0.613 nan 8.250 nan 0.000 0.480 130 R N 2.243 122.753 120.500 0.016 0.000 2.719 130 R HA 0.484 4.825 4.340 0.001 0.000 0.233 130 R C 0.971 177.280 176.300 0.015 0.000 1.257 130 R CA -0.264 55.847 56.100 0.018 0.000 1.109 130 R CB 0.699 31.016 30.300 0.028 0.000 1.447 130 R HN 0.733 nan 8.270 nan 0.000 0.537 131 A N 1.289 124.117 122.820 0.014 0.000 1.827 131 A HA -0.254 4.067 4.320 0.001 0.000 0.215 131 A C 1.301 178.894 177.584 0.015 0.000 1.212 131 A CA 2.301 54.344 52.037 0.011 0.000 0.624 131 A CB -0.863 18.142 19.000 0.008 0.000 0.853 131 A HN 0.846 nan 8.150 nan 0.000 0.450 132 N N -0.472 118.240 118.700 0.020 0.000 2.280 132 N HA 0.168 4.909 4.740 0.001 0.000 0.192 132 N C -0.369 175.171 175.510 0.051 0.000 1.109 132 N CA 0.734 53.799 53.050 0.025 0.000 0.855 132 N CB 0.203 38.700 38.487 0.017 0.000 0.974 132 N HN 0.632 nan 8.380 nan 0.000 0.482 133 D N -0.614 119.827 120.400 0.068 0.000 2.759 133 D HA 0.344 4.984 4.640 0.001 0.000 0.321 133 D C -1.259 175.113 176.300 0.121 0.000 1.267 133 D CA -0.765 53.326 54.000 0.152 0.000 0.933 133 D CB 0.476 41.361 40.800 0.142 0.000 1.431 133 D HN -0.100 nan 8.370 nan 0.000 0.504 134 I N 0.534 121.229 120.570 0.209 0.000 2.412 134 I HA 0.621 4.791 4.170 0.001 0.000 0.296 134 I C 0.132 176.346 176.117 0.162 0.000 0.987 134 I CA -0.692 60.658 61.300 0.083 0.000 1.180 134 I CB 1.667 39.577 38.000 -0.150 0.000 1.340 134 I HN 0.599 nan 8.210 nan 0.000 0.455 135 A N 7.238 130.116 122.820 0.096 0.000 2.292 135 A HA 0.835 5.155 4.320 0.001 0.000 0.319 135 A C -0.730 176.931 177.584 0.128 0.000 1.206 135 A CA -0.469 51.632 52.037 0.106 0.000 0.835 135 A CB 0.332 19.373 19.000 0.068 0.000 1.164 135 A HN 0.681 nan 8.150 nan 0.000 0.505 136 L N 2.731 124.066 121.223 0.186 0.000 2.319 136 L HA 0.441 4.782 4.340 0.001 0.000 0.281 136 L C 0.227 177.341 176.870 0.407 0.000 1.005 136 L CA -0.382 54.619 54.840 0.268 0.000 0.828 136 L CB 1.613 43.780 42.059 0.179 0.000 1.227 136 L HN 0.735 nan 8.230 nan 0.000 0.415 137 K N 3.265 123.859 120.400 0.323 0.000 2.253 137 K HA 0.259 4.580 4.320 0.001 0.000 0.277 137 K C -0.428 176.283 176.600 0.185 0.000 1.053 137 K CA -0.548 55.885 56.287 0.244 0.000 0.892 137 K CB 1.223 33.786 32.500 0.104 0.000 1.102 137 K HN 0.684 nan 8.250 nan 0.000 0.469 138 C N 5.122 124.507 119.300 0.141 0.000 2.634 138 C HA 0.037 4.498 4.460 0.001 0.000 0.418 138 C C 1.830 176.667 174.990 -0.254 0.000 1.373 138 C CA 0.074 58.897 59.018 -0.325 0.000 1.756 138 C CB -0.330 27.311 27.740 -0.164 0.000 2.589 138 C HN 1.087 nan 8.230 nan 0.000 0.602 139 K N 2.967 123.117 120.400 -0.416 0.000 2.209 139 K HA -0.120 4.200 4.320 0.001 0.000 0.204 139 K C 0.700 177.009 176.600 -0.484 0.000 1.048 139 K CA 1.979 57.999 56.287 -0.444 0.000 0.940 139 K CB -0.040 32.094 32.500 -0.609 0.000 0.729 139 K HN 0.899 nan 8.250 nan 0.000 0.451 140 Y N -0.272 119.926 120.300 -0.170 0.000 2.226 140 Y HA -0.110 4.441 4.550 0.002 0.000 0.281 140 Y C 2.672 178.525 175.900 -0.079 0.000 1.107 140 Y CA 0.862 58.889 58.100 -0.120 0.000 1.109 140 Y CB -0.815 37.557 38.460 -0.146 0.000 1.047 140 Y HN 0.269 nan 8.280 nan 0.000 0.494 141 C N 0.291 119.655 119.300 0.106 0.000 2.472 141 C HA 0.088 4.548 4.460 0.001 0.000 0.278 141 C C 1.037 176.066 174.990 0.065 0.000 1.447 141 C CA 0.335 59.402 59.018 0.082 0.000 1.773 141 C CB -1.387 26.414 27.740 0.102 0.000 1.793 141 C HN 0.726 nan 8.230 nan 0.000 0.544 142 E N -0.479 119.746 120.200 0.041 0.000 3.547 142 E HA -0.242 4.109 4.350 0.001 0.000 0.300 142 E C 0.049 176.669 176.600 0.033 0.000 0.857 142 E CA 0.936 57.349 56.400 0.021 0.000 1.039 142 E CB -1.229 28.471 29.700 -0.000 0.000 1.524 142 E HN 0.785 nan 8.360 nan 0.000 0.457 143 K N 0.817 121.267 120.400 0.083 0.000 2.138 143 K HA 0.319 4.640 4.320 0.001 0.000 0.251 143 K C 0.110 176.663 176.600 -0.078 0.000 1.015 143 K CA 0.107 56.367 56.287 -0.045 0.000 0.917 143 K CB 0.664 33.142 32.500 -0.037 0.000 1.021 143 K HN 0.043 nan 8.250 nan 0.000 0.485 144 E N 1.669 121.620 120.200 -0.415 0.000 2.218 144 E HA 0.310 4.660 4.350 0.001 0.000 0.263 144 E C -1.490 174.823 176.600 -0.479 0.000 0.879 144 E CA -0.483 55.790 56.400 -0.211 0.000 0.762 144 E CB 0.739 30.389 29.700 -0.083 0.000 1.166 144 E HN 0.273 nan 8.360 nan 0.000 0.415 145 F N 0.991 121.002 119.950 0.103 0.000 2.598 145 F HA 0.390 4.917 4.527 0.000 0.000 0.327 145 F C 0.533 176.354 175.800 0.036 0.000 1.057 145 F CA -1.215 56.822 58.000 0.062 0.000 0.957 145 F CB 1.847 40.888 39.000 0.068 0.000 1.278 145 F HN 0.240 nan 8.300 nan 0.000 0.484 146 S N 0.865 116.673 115.700 0.180 0.000 2.548 146 S HA 0.057 4.527 4.470 0.001 0.000 0.277 146 S C 1.352 175.952 174.600 0.000 0.000 1.315 146 S CA -0.598 57.642 58.200 0.067 0.000 1.050 146 S CB 0.184 63.370 63.200 -0.023 0.000 0.918 146 S HN 0.817 nan 8.310 nan 0.000 0.497 147 H N 4.800 123.853 119.070 -0.029 0.000 2.426 147 H HA -0.105 4.452 4.556 0.001 0.000 0.298 147 H C 1.094 176.347 175.328 -0.124 0.000 1.107 147 H CA 1.806 57.793 56.048 -0.102 0.000 1.298 147 H CB -0.624 29.044 29.762 -0.158 0.000 1.377 147 H HN 0.609 nan 8.280 nan 0.000 0.519 148 N N 1.104 119.321 118.700 -0.805 0.000 2.272 148 N HA -0.109 4.632 4.740 0.001 0.000 0.185 148 N C 2.011 177.389 175.510 -0.221 0.000 1.014 148 N CA 1.838 54.569 53.050 -0.532 0.000 0.870 148 N CB -0.104 38.112 38.487 -0.451 0.000 0.975 148 N HN 0.588 nan 8.380 nan 0.000 0.433 149 V N -3.419 116.408 119.914 -0.145 0.000 3.605 149 V HA 0.281 4.401 4.120 0.001 0.000 0.284 149 V C 0.627 176.685 176.094 -0.061 0.000 1.386 149 V CA -0.199 62.063 62.300 -0.063 0.000 1.053 149 V CB 0.048 31.867 31.823 -0.007 0.000 0.857 149 V HN -0.207 nan 8.190 nan 0.000 0.436 150 V N 3.753 123.616 119.914 -0.086 0.000 2.427 150 V HA 0.344 4.464 4.120 0.001 0.000 0.268 150 V C 0.339 176.381 176.094 -0.086 0.000 1.046 150 V CA -0.216 62.001 62.300 -0.139 0.000 0.970 150 V CB 0.612 32.291 31.823 -0.240 0.000 1.001 150 V HN 0.272 nan 8.190 nan 0.000 0.476 151 L N 4.415 125.594 121.223 -0.072 0.000 2.479 151 L HA 0.699 5.039 4.340 0.001 0.000 0.249 151 L C 0.671 177.524 176.870 -0.028 0.000 1.178 151 L CA 0.591 55.414 54.840 -0.029 0.000 0.811 151 L CB 0.478 42.521 42.059 -0.026 0.000 1.187 151 L HN 0.741 nan 8.230 nan 0.000 0.480 152 A N 0.229 123.043 122.820 -0.010 0.000 2.468 152 A HA 0.832 5.152 4.320 0.001 0.000 0.277 152 A C -0.623 176.950 177.584 -0.018 0.000 1.203 152 A CA -0.420 51.603 52.037 -0.022 0.000 0.932 152 A CB 0.898 19.874 19.000 -0.040 0.000 1.438 152 A HN 0.828 nan 8.150 nan 0.000 0.468 153 N N 0.000 118.686 118.700 -0.024 0.000 1.763 153 N HA 0.000 4.740 4.740 0.001 0.000 0.220 153 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 153 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667