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_D 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 0.000 177.632 177.584 0.081 0.000 1.274 11 A CA 0.000 52.075 52.037 0.063 0.000 0.836 11 A CB 0.000 19.050 19.000 0.083 0.000 0.831 12 I N -1.449 119.132 120.570 0.018 0.000 3.062 12 I HA 0.627 4.797 4.170 -0.000 0.000 0.316 12 I C 0.960 176.933 176.117 -0.240 0.000 1.041 12 I CA -0.755 60.505 61.300 -0.067 0.000 1.069 12 I CB 1.454 39.394 38.000 -0.101 0.000 1.300 12 I HN 0.900 nan 8.210 nan 0.000 0.518 13 K N 1.269 121.377 120.400 -0.487 0.000 2.017 13 K HA 0.120 4.440 4.320 -0.000 0.000 0.207 13 K C 0.773 177.114 176.600 -0.431 0.000 1.035 13 K CA 0.494 56.218 56.287 -0.938 0.000 0.947 13 K CB 0.210 32.191 32.500 -0.864 0.000 0.749 13 K HN 0.703 nan 8.250 nan 0.000 0.443 14 R N -0.350 119.992 120.500 -0.264 0.000 2.513 14 R HA 0.425 4.765 4.340 -0.000 0.000 0.301 14 R C -1.032 175.143 176.300 -0.208 0.000 0.968 14 R CA -0.056 55.964 56.100 -0.134 0.000 0.872 14 R CB 1.903 32.180 30.300 -0.038 0.000 1.177 14 R HN 0.529 nan 8.270 nan 0.000 0.444 15 G N 1.022 109.656 108.800 -0.276 0.000 2.368 15 G HA2 0.099 4.059 3.960 -0.000 0.000 0.269 15 G HA3 0.099 4.059 3.960 -0.000 0.000 0.269 15 G C -1.456 173.209 174.900 -0.392 0.000 1.291 15 G CA -0.666 44.124 45.100 -0.518 0.000 0.903 15 G HN 0.492 nan 8.290 nan 0.000 0.483 16 T N -0.312 114.048 114.554 -0.324 0.000 2.885 16 T HA 0.668 5.018 4.350 -0.000 0.000 0.285 16 T C -0.877 173.757 174.700 -0.111 0.000 1.019 16 T CA -0.370 61.629 62.100 -0.168 0.000 1.010 16 T CB 1.928 70.706 68.868 -0.150 0.000 1.022 16 T HN 0.806 nan 8.240 nan 0.000 0.466 17 V N 3.786 123.662 119.914 -0.063 0.000 2.525 17 V HA 0.460 4.580 4.120 -0.000 0.000 0.299 17 V C -0.543 175.528 176.094 -0.038 0.000 1.034 17 V CA -0.749 61.521 62.300 -0.051 0.000 0.863 17 V CB 1.525 33.324 31.823 -0.040 0.000 0.999 17 V HN 0.773 nan 8.190 nan 0.000 0.423 18 I N 4.413 124.959 120.570 -0.040 0.000 2.306 18 I HA 0.396 4.566 4.170 -0.000 0.000 0.288 18 I C -0.149 175.948 176.117 -0.033 0.000 1.036 18 I CA -0.034 61.250 61.300 -0.027 0.000 1.221 18 I CB 0.901 38.885 38.000 -0.026 0.000 1.385 18 I HN 0.524 nan 8.210 nan 0.000 0.472 19 D N 4.272 124.648 120.400 -0.039 0.000 2.384 19 D HA 0.284 4.924 4.640 -0.000 0.000 0.250 19 D C 0.053 176.327 176.300 -0.044 0.000 1.029 19 D CA -0.366 53.554 54.000 -0.132 0.000 0.990 19 D CB 0.934 41.584 40.800 -0.251 0.000 1.175 19 D HN 0.591 nan 8.370 nan 0.000 0.532 20 H N -0.523 118.556 119.070 0.015 0.000 2.756 20 H HA -0.162 4.394 4.556 -0.000 0.000 0.315 20 H C -0.393 174.948 175.328 0.023 0.000 1.210 20 H CA 0.163 56.221 56.048 0.017 0.000 1.150 20 H CB -1.543 28.227 29.762 0.013 0.000 1.463 20 H HN 0.231 nan 8.280 nan 0.000 0.427 21 I N 1.275 121.900 120.570 0.093 0.000 2.342 21 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 21 I C -1.988 174.177 176.117 0.081 0.000 1.010 21 I CA -2.097 59.252 61.300 0.083 0.000 1.308 21 I CB 1.087 39.126 38.000 0.064 0.000 1.400 21 I HN -0.093 nan 8.210 nan 0.000 0.488 22 P HA 0.076 nan 4.420 nan 0.000 0.271 22 P C -0.207 177.134 177.300 0.068 0.000 1.220 22 P CA -0.225 62.919 63.100 0.073 0.000 0.768 22 P CB 0.583 32.325 31.700 0.071 0.000 0.848 23 A N 3.976 126.831 122.820 0.058 0.000 2.632 23 A HA -0.112 4.208 4.320 -0.000 0.000 0.229 23 A C 1.050 178.670 177.584 0.060 0.000 1.047 23 A CA 0.673 52.741 52.037 0.052 0.000 0.754 23 A CB -0.462 18.562 19.000 0.039 0.000 0.969 23 A HN 0.680 nan 8.150 nan 0.000 0.509 24 Q N -0.922 118.916 119.800 0.064 0.000 2.324 24 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 24 Q C 0.862 176.923 176.000 0.102 0.000 0.645 24 Q CA 1.693 57.542 55.803 0.077 0.000 1.377 24 Q CB -1.641 27.132 28.738 0.059 0.000 1.486 24 Q HN 0.802 nan 8.270 nan 0.000 0.796 25 I N -1.084 119.544 120.570 0.098 0.000 3.081 25 I HA 0.032 4.202 4.170 -0.000 0.000 0.274 25 I C 2.386 178.562 176.117 0.099 0.000 1.178 25 I CA 1.458 62.818 61.300 0.100 0.000 1.460 25 I CB -1.222 36.843 38.000 0.110 0.000 1.137 25 I HN 0.238 nan 8.210 nan 0.000 0.443 26 G N 1.190 110.053 108.800 0.105 0.000 2.529 26 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.219 26 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.219 26 G C 1.683 176.659 174.900 0.128 0.000 1.177 26 G CA 0.776 45.937 45.100 0.103 0.000 0.773 26 G HN 0.294 nan 8.290 nan 0.000 0.573 27 F N 1.701 121.654 119.950 0.006 0.000 2.134 27 F HA 0.017 4.543 4.527 -0.000 0.000 0.299 27 F C 2.583 178.372 175.800 -0.018 0.000 1.097 27 F CA 1.889 59.886 58.000 -0.005 0.000 1.264 27 F CB -0.234 38.760 39.000 -0.009 0.000 1.001 27 F HN 0.189 nan 8.300 nan 0.000 0.479 28 K N 0.507 120.898 120.400 -0.016 0.000 1.991 28 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 28 K C 2.078 178.547 176.600 -0.218 0.000 1.049 28 K CA 2.163 58.353 56.287 -0.161 0.000 0.932 28 K CB -0.552 31.890 32.500 -0.098 0.000 0.717 28 K HN 0.384 nan 8.250 nan 0.000 0.441 29 L N 0.942 122.121 121.223 -0.073 0.000 2.187 29 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 29 L C 2.295 179.195 176.870 0.050 0.000 1.100 29 L CA 0.858 55.744 54.840 0.077 0.000 0.765 29 L CB -0.344 41.810 42.059 0.158 0.000 0.904 29 L HN 0.274 nan 8.230 nan 0.000 0.437 30 L N -1.499 119.666 121.223 -0.096 0.000 2.240 30 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 30 L C 2.464 179.203 176.870 -0.218 0.000 1.106 30 L CA 0.644 55.408 54.840 -0.125 0.000 0.793 30 L CB -0.173 41.805 42.059 -0.135 0.000 0.927 30 L HN 0.213 nan 8.230 nan 0.000 0.446 31 S N 0.005 115.482 115.700 -0.373 0.000 2.339 31 S HA -0.092 4.378 4.470 -0.000 0.000 0.213 31 S C 1.817 176.252 174.600 -0.275 0.000 1.033 31 S CA 0.432 58.413 58.200 -0.364 0.000 0.950 31 S CB -0.454 62.448 63.200 -0.496 0.000 0.893 31 S HN 0.289 nan 8.310 nan 0.000 0.492 32 L N 0.391 121.396 121.223 -0.363 0.000 2.089 32 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 32 L C 1.041 177.572 176.870 -0.565 0.000 1.079 32 L CA 1.766 56.291 54.840 -0.525 0.000 0.758 32 L CB -0.188 41.391 42.059 -0.801 0.000 0.891 32 L HN 0.256 nan 8.230 nan 0.000 0.433 33 F N -0.052 119.824 119.950 -0.125 0.000 2.639 33 F HA 0.214 4.741 4.527 -0.000 0.000 0.302 33 F C 0.797 176.559 175.800 -0.063 0.000 1.097 33 F CA -0.554 57.403 58.000 -0.071 0.000 1.294 33 F CB -0.065 38.904 39.000 -0.051 0.000 1.027 33 F HN -0.084 nan 8.300 nan 0.000 0.550 34 K N 0.503 120.921 120.400 0.030 0.000 3.278 34 K HA -0.236 4.083 4.320 -0.000 0.000 0.270 34 K C 0.712 177.328 176.600 0.026 0.000 0.955 34 K CA 0.179 56.468 56.287 0.004 0.000 0.723 34 K CB -2.015 30.488 32.500 0.005 0.000 1.382 34 K HN 0.449 nan 8.250 nan 0.000 0.461 35 L N 0.012 121.251 121.223 0.028 0.000 2.179 35 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 35 L C 2.639 179.506 176.870 -0.005 0.000 1.096 35 L CA 1.814 56.664 54.840 0.016 0.000 0.779 35 L CB -0.284 41.784 42.059 0.016 0.000 0.922 35 L HN 0.565 nan 8.230 nan 0.000 0.443 36 T N -3.675 110.873 114.554 -0.011 0.000 3.148 36 T HA -0.027 4.322 4.350 -0.000 0.000 0.253 36 T C 0.786 175.481 174.700 -0.007 0.000 1.134 36 T CA -0.003 62.092 62.100 -0.009 0.000 1.051 36 T CB -0.289 68.576 68.868 -0.005 0.000 0.959 36 T HN 0.241 nan 8.240 nan 0.000 0.525 37 E N 2.062 122.258 120.200 -0.006 0.000 1.972 37 E HA 0.299 4.649 4.350 -0.000 0.000 0.292 37 E C -0.251 176.348 176.600 -0.002 0.000 1.193 37 E CA -0.264 56.134 56.400 -0.003 0.000 1.228 37 E CB -0.030 29.670 29.700 -0.000 0.000 1.167 37 E HN 0.411 nan 8.360 nan 0.000 0.479 38 T N -0.183 114.368 114.554 -0.005 0.000 2.893 38 T HA 0.077 4.427 4.350 -0.000 0.000 0.337 38 T C -0.658 174.037 174.700 -0.009 0.000 1.587 38 T CA -0.776 61.320 62.100 -0.007 0.000 1.066 38 T CB 1.280 70.139 68.868 -0.015 0.000 1.414 38 T HN -0.027 nan 8.240 nan 0.000 0.488 39 D N 1.508 121.903 120.400 -0.008 0.000 2.349 39 D HA 0.168 4.808 4.640 -0.000 0.000 0.224 39 D C 0.526 176.817 176.300 -0.014 0.000 1.029 39 D CA 0.477 54.472 54.000 -0.008 0.000 0.879 39 D CB 0.286 41.083 40.800 -0.005 0.000 0.906 39 D HN 0.341 nan 8.370 nan 0.000 0.528 40 Q N 0.674 120.461 119.800 -0.021 0.000 2.340 40 Q HA 0.158 4.498 4.340 -0.000 0.000 0.249 40 Q C 0.044 176.024 176.000 -0.034 0.000 0.957 40 Q CA -0.261 55.523 55.803 -0.033 0.000 0.882 40 Q CB 0.810 29.518 28.738 -0.049 0.000 1.235 40 Q HN -0.104 nan 8.270 nan 0.000 0.439 41 R N 3.647 124.124 120.500 -0.038 0.000 2.370 41 R HA 0.213 4.553 4.340 -0.000 0.000 0.309 41 R C -0.732 175.543 176.300 -0.041 0.000 1.059 41 R CA 0.222 56.303 56.100 -0.032 0.000 0.981 41 R CB -0.206 30.076 30.300 -0.030 0.000 0.972 41 R HN 0.649 nan 8.270 nan 0.000 0.437 42 I N 2.413 122.966 120.570 -0.029 0.000 2.693 42 I HA 0.361 4.531 4.170 -0.000 0.000 0.303 42 I C -0.130 175.976 176.117 -0.019 0.000 1.025 42 I CA -0.846 60.436 61.300 -0.030 0.000 1.086 42 I CB 2.493 40.480 38.000 -0.023 0.000 1.268 42 I HN 0.440 nan 8.210 nan 0.000 0.440 43 T N 5.431 119.973 114.554 -0.020 0.000 2.916 43 T HA 0.705 5.055 4.350 -0.000 0.000 0.298 43 T C -0.560 174.136 174.700 -0.006 0.000 1.031 43 T CA -0.441 61.653 62.100 -0.010 0.000 0.993 43 T CB 1.912 70.773 68.868 -0.012 0.000 1.045 43 T HN 0.307 nan 8.240 nan 0.000 0.454 44 I N 1.317 121.889 120.570 0.004 0.000 2.569 44 I HA 0.658 4.828 4.170 -0.000 0.000 0.290 44 I C 0.156 176.280 176.117 0.011 0.000 1.088 44 I CA -0.885 60.422 61.300 0.011 0.000 1.047 44 I CB 2.464 40.483 38.000 0.030 0.000 1.237 44 I HN 0.807 nan 8.210 nan 0.000 0.421 45 G N 6.580 115.385 108.800 0.008 0.000 2.557 45 G HA2 0.727 4.687 3.960 -0.000 0.000 0.310 45 G HA3 0.727 4.687 3.960 -0.000 0.000 0.310 45 G C -1.039 173.869 174.900 0.013 0.000 1.328 45 G CA -0.457 44.647 45.100 0.006 0.000 0.945 45 G HN 0.406 nan 8.290 nan 0.000 0.494 46 L N 2.413 123.645 121.223 0.014 0.000 2.307 46 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 46 L C -0.206 176.670 176.870 0.010 0.000 1.023 46 L CA -1.023 53.828 54.840 0.018 0.000 0.810 46 L CB 1.394 43.463 42.059 0.017 0.000 1.231 46 L HN 0.577 nan 8.230 nan 0.000 0.423 47 N N 2.996 121.705 118.700 0.014 0.000 2.765 47 N HA -0.127 4.613 4.740 -0.000 0.000 0.254 47 N C -1.172 174.343 175.510 0.009 0.000 1.094 47 N CA 0.623 53.680 53.050 0.012 0.000 0.680 47 N CB -1.045 37.445 38.487 0.005 0.000 0.902 47 N HN 0.477 nan 8.380 nan 0.000 0.557 48 L N 0.376 121.605 121.223 0.010 0.000 2.334 48 L HA 0.656 4.996 4.340 -0.000 0.000 0.272 48 L C -1.761 175.117 176.870 0.014 0.000 1.020 48 L CA -1.912 52.932 54.840 0.006 0.000 0.812 48 L CB 1.408 43.465 42.059 -0.003 0.000 1.264 48 L HN -0.088 nan 8.230 nan 0.000 0.439 49 P HA 0.098 nan 4.420 nan 0.000 0.271 49 P C -0.952 176.364 177.300 0.027 0.000 1.218 49 P CA -0.211 62.901 63.100 0.021 0.000 0.780 49 P CB 1.055 32.765 31.700 0.016 0.000 0.901 50 S N 0.839 116.567 115.700 0.048 0.000 2.638 50 S HA 0.447 4.917 4.470 -0.000 0.000 0.298 50 S C 1.810 176.474 174.600 0.106 0.000 1.111 50 S CA -0.201 58.048 58.200 0.082 0.000 1.027 50 S CB 1.358 64.641 63.200 0.139 0.000 1.064 50 S HN 0.609 nan 8.310 nan 0.000 0.525 51 G N 0.498 109.397 108.800 0.166 0.000 2.475 51 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.220 51 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.220 51 G C 0.828 175.853 174.900 0.209 0.000 1.125 51 G CA 1.221 46.462 45.100 0.235 0.000 0.755 51 G HN 0.652 nan 8.290 nan 0.000 0.565 52 E N -1.033 119.294 120.200 0.213 0.000 2.694 52 E HA 0.296 4.646 4.350 -0.000 0.000 0.224 52 E C 1.887 178.520 176.600 0.055 0.000 1.068 52 E CA -0.280 56.151 56.400 0.053 0.000 1.043 52 E CB -0.133 29.515 29.700 -0.087 0.000 2.367 52 E HN 0.315 nan 8.360 nan 0.000 0.565 53 M N -0.390 119.247 119.600 0.061 0.000 1.654 53 M HA 0.227 4.706 4.480 -0.000 0.000 0.107 53 M C 1.280 177.609 176.300 0.050 0.000 1.086 53 M CA 1.355 56.684 55.300 0.047 0.000 0.505 53 M CB -0.433 32.197 32.600 0.050 0.000 0.792 53 M HN 0.211 nan 8.290 nan 0.000 0.272 54 G N -0.270 108.554 108.800 0.041 0.000 2.570 54 G HA2 0.166 4.126 3.960 -0.000 0.000 0.209 54 G HA3 0.166 4.126 3.960 -0.000 0.000 0.209 54 G C 0.584 175.505 174.900 0.034 0.000 1.168 54 G CA -0.172 44.948 45.100 0.033 0.000 0.831 54 G HN 0.429 nan 8.290 nan 0.000 0.564 55 R N 0.025 120.547 120.500 0.037 0.000 2.778 55 R HA 0.703 5.043 4.340 -0.000 0.000 0.277 55 R C -0.845 175.483 176.300 0.046 0.000 0.977 55 R CA -0.622 55.499 56.100 0.035 0.000 0.950 55 R CB 1.819 32.136 30.300 0.029 0.000 1.165 55 R HN 0.354 nan 8.270 nan 0.000 0.474 56 K N 1.288 121.712 120.400 0.039 0.000 2.572 56 K HA 0.276 4.596 4.320 -0.000 0.000 0.263 56 K C -1.619 174.996 176.600 0.025 0.000 0.932 56 K CA -0.561 55.752 56.287 0.043 0.000 0.838 56 K CB 1.717 34.243 32.500 0.044 0.000 1.366 56 K HN 0.342 nan 8.250 nan 0.000 0.425 57 D N 2.084 122.502 120.400 0.030 0.000 2.326 57 D HA 0.600 5.240 4.640 -0.000 0.000 0.248 57 D C -1.068 175.234 176.300 0.004 0.000 1.001 57 D CA -0.334 53.680 54.000 0.025 0.000 0.961 57 D CB 1.822 42.650 40.800 0.047 0.000 1.183 57 D HN 0.415 nan 8.370 nan 0.000 0.502 58 L N 0.598 121.820 121.223 -0.000 0.000 2.545 58 L HA 0.550 4.890 4.340 -0.000 0.000 0.258 58 L C -1.963 174.900 176.870 -0.011 0.000 0.942 58 L CA -0.378 54.449 54.840 -0.023 0.000 0.855 58 L CB 1.711 43.741 42.059 -0.047 0.000 1.374 58 L HN 0.377 nan 8.230 nan 0.000 0.411 59 I N 3.483 124.041 120.570 -0.020 0.000 2.569 59 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 59 I C -0.928 175.167 176.117 -0.037 0.000 1.088 59 I CA -0.756 60.532 61.300 -0.020 0.000 1.047 59 I CB 2.167 40.159 38.000 -0.013 0.000 1.237 59 I HN 0.534 nan 8.210 nan 0.000 0.421 60 K N 7.220 127.596 120.400 -0.040 0.000 2.397 60 K HA 0.752 5.072 4.320 -0.000 0.000 0.253 60 K C -1.246 175.313 176.600 -0.068 0.000 0.932 60 K CA -0.617 55.636 56.287 -0.057 0.000 0.795 60 K CB 2.803 35.273 32.500 -0.050 0.000 1.159 60 K HN 0.496 nan 8.250 nan 0.000 0.424 61 I N 0.903 121.413 120.570 -0.100 0.000 2.478 61 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 61 I C -0.262 175.755 176.117 -0.166 0.000 1.042 61 I CA -1.056 60.176 61.300 -0.114 0.000 1.067 61 I CB 1.878 39.812 38.000 -0.110 0.000 1.233 61 I HN 0.527 nan 8.210 nan 0.000 0.431 62 E N 5.023 125.138 120.200 -0.142 0.000 2.398 62 E HA 0.103 4.453 4.350 -0.000 0.000 0.263 62 E C 0.290 176.764 176.600 -0.210 0.000 1.046 62 E CA 0.370 56.670 56.400 -0.165 0.000 0.908 62 E CB 0.372 30.006 29.700 -0.110 0.000 0.963 62 E HN 0.603 nan 8.360 nan 0.000 0.431 63 N N 1.401 119.947 118.700 -0.256 0.000 2.693 63 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 63 N C -1.159 174.156 175.510 -0.325 0.000 1.119 63 N CA 1.552 54.467 53.050 -0.225 0.000 0.717 63 N CB -1.602 36.840 38.487 -0.075 0.000 1.071 63 N HN 0.379 nan 8.380 nan 0.000 0.555 64 T N 0.047 114.225 114.554 -0.626 0.000 2.912 64 T HA 0.721 5.071 4.350 -0.000 0.000 0.299 64 T C -0.452 173.788 174.700 -0.768 0.000 1.052 64 T CA -0.469 61.347 62.100 -0.472 0.000 0.996 64 T CB 1.396 70.125 68.868 -0.231 0.000 1.070 64 T HN 0.052 nan 8.240 nan 0.000 0.465 65 F N 1.327 121.259 119.950 -0.029 0.000 2.603 65 F HA 0.754 5.281 4.527 -0.000 0.000 0.317 65 F C -0.968 174.812 175.800 -0.035 0.000 1.066 65 F CA -1.286 56.696 58.000 -0.031 0.000 0.941 65 F CB 1.341 40.325 39.000 -0.026 0.000 1.291 65 F HN 0.199 nan 8.300 nan 0.000 0.472 66 L N 1.495 122.810 121.223 0.153 0.000 2.356 66 L HA 0.466 4.806 4.340 -0.000 0.000 0.277 66 L C 0.070 176.972 176.870 0.054 0.000 0.996 66 L CA -0.723 54.151 54.840 0.056 0.000 0.822 66 L CB 1.579 43.633 42.059 -0.009 0.000 1.256 66 L HN 0.690 nan 8.230 nan 0.000 0.413 67 S N 1.360 117.080 115.700 0.034 0.000 2.569 67 S HA 0.015 4.485 4.470 -0.000 0.000 0.274 67 S C 1.125 175.729 174.600 0.006 0.000 1.353 67 S CA 0.078 58.288 58.200 0.018 0.000 1.023 67 S CB 0.446 63.654 63.200 0.013 0.000 0.876 67 S HN 0.779 nan 8.310 nan 0.000 0.540 68 E N 0.662 120.864 120.200 0.003 0.000 2.219 68 E HA -0.280 4.070 4.350 -0.000 0.000 0.198 68 E C 1.137 177.734 176.600 -0.005 0.000 0.998 68 E CA 1.731 58.130 56.400 -0.001 0.000 0.818 68 E CB -0.220 29.480 29.700 -0.001 0.000 0.741 68 E HN 0.872 nan 8.360 nan 0.000 0.477 69 D N -0.139 120.260 120.400 -0.002 0.000 2.103 69 D HA -0.126 4.513 4.640 -0.000 0.000 0.199 69 D C 2.002 178.296 176.300 -0.010 0.000 0.978 69 D CA 1.049 55.050 54.000 0.001 0.000 0.829 69 D CB 0.091 40.897 40.800 0.011 0.000 0.981 69 D HN 0.137 nan 8.370 nan 0.000 0.464 70 Q N -0.458 119.330 119.800 -0.021 0.000 2.112 70 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 70 Q C 2.218 178.153 176.000 -0.109 0.000 0.987 70 Q CA 1.381 57.145 55.803 -0.065 0.000 0.858 70 Q CB -0.013 28.688 28.738 -0.061 0.000 0.905 70 Q HN 0.215 nan 8.270 nan 0.000 0.420 71 V N 0.864 120.737 119.914 -0.069 0.000 2.453 71 V HA -0.221 3.898 4.120 -0.000 0.000 0.247 71 V C 1.445 177.507 176.094 -0.053 0.000 1.048 71 V CA 1.734 63.994 62.300 -0.068 0.000 1.049 71 V CB -0.427 31.377 31.823 -0.033 0.000 0.672 71 V HN 0.347 nan 8.190 nan 0.000 0.457 72 D N -0.257 120.124 120.400 -0.031 0.000 2.149 72 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 72 D C 2.344 178.637 176.300 -0.012 0.000 0.990 72 D CA 0.919 54.908 54.000 -0.018 0.000 0.839 72 D CB -0.249 40.547 40.800 -0.007 0.000 0.948 72 D HN 0.405 nan 8.370 nan 0.000 0.460 73 Q N -0.067 119.728 119.800 -0.007 0.000 2.217 73 Q HA -0.158 4.182 4.340 -0.000 0.000 0.209 73 Q C 2.157 178.216 176.000 0.099 0.000 0.988 73 Q CA 0.638 56.477 55.803 0.059 0.000 0.878 73 Q CB -0.320 28.447 28.738 0.049 0.000 0.909 73 Q HN 0.308 nan 8.270 nan 0.000 0.424 74 L N 0.486 121.709 121.223 0.001 0.000 2.265 74 L HA -0.086 4.254 4.340 -0.000 0.000 0.215 74 L C 2.293 179.186 176.870 0.037 0.000 1.117 74 L CA 1.438 56.317 54.840 0.064 0.000 0.782 74 L CB -1.330 40.724 42.059 -0.009 0.000 0.914 74 L HN 0.126 nan 8.230 nan 0.000 0.441 75 A N -0.840 121.962 122.820 -0.029 0.000 2.139 75 A HA -0.174 4.146 4.320 -0.000 0.000 0.221 75 A C 1.938 179.405 177.584 -0.194 0.000 1.159 75 A CA 1.530 53.518 52.037 -0.081 0.000 0.662 75 A CB -0.579 18.380 19.000 -0.068 0.000 0.796 75 A HN 0.375 nan 8.150 nan 0.000 0.463 76 L N -3.127 117.873 121.223 -0.372 0.000 2.585 76 L HA 0.174 4.514 4.340 -0.000 0.000 0.226 76 L C 1.084 177.365 176.870 -0.983 0.000 1.113 76 L CA 0.976 55.331 54.840 -0.808 0.000 0.876 76 L CB -0.403 40.960 42.059 -1.160 0.000 1.072 76 L HN 0.456 nan 8.230 nan 0.000 0.468 77 Y N -1.178 119.093 120.300 -0.047 0.000 2.476 77 Y HA 0.666 5.216 4.550 -0.000 0.000 0.261 77 Y C 0.818 176.730 175.900 0.021 0.000 1.077 77 Y CA -0.456 57.641 58.100 -0.005 0.000 1.240 77 Y CB 0.512 39.007 38.460 0.057 0.000 1.317 77 Y HN -0.090 nan 8.280 nan 0.000 0.540 78 A N 0.035 122.921 122.820 0.111 0.000 3.068 78 A HA 0.437 4.757 4.320 -0.000 0.000 0.269 78 A C -2.550 175.059 177.584 0.042 0.000 1.259 78 A CA -0.635 51.455 52.037 0.087 0.000 0.938 78 A CB 0.036 19.104 19.000 0.114 0.000 1.433 78 A HN -0.042 nan 8.150 nan 0.000 0.664 79 P HA -0.173 nan 4.420 nan 0.000 0.223 79 P C 1.541 178.844 177.300 0.005 0.000 1.151 79 P CA 1.292 64.388 63.100 -0.007 0.000 0.787 79 P CB 0.298 31.985 31.700 -0.022 0.000 0.788 80 Q N -0.594 119.216 119.800 0.018 0.000 2.402 80 Q HA 0.149 4.489 4.340 -0.000 0.000 0.206 80 Q C 0.853 176.880 176.000 0.045 0.000 0.919 80 Q CA 0.237 56.049 55.803 0.015 0.000 0.923 80 Q CB -0.983 27.759 28.738 0.008 0.000 1.048 80 Q HN 0.024 nan 8.270 nan 0.000 0.515 81 A N 2.231 125.091 122.820 0.067 0.000 2.586 81 A HA 0.240 4.560 4.320 -0.000 0.000 0.231 81 A C 0.214 177.848 177.584 0.084 0.000 1.055 81 A CA 0.862 52.954 52.037 0.091 0.000 0.756 81 A CB -0.078 18.959 19.000 0.062 0.000 0.988 81 A HN 0.470 nan 8.150 nan 0.000 0.509 82 T N -0.277 114.349 114.554 0.120 0.000 2.824 82 T HA 0.572 4.922 4.350 -0.000 0.000 0.282 82 T C -0.608 174.126 174.700 0.057 0.000 0.993 82 T CA -0.735 61.424 62.100 0.099 0.000 0.967 82 T CB 1.418 70.388 68.868 0.170 0.000 0.960 82 T HN 0.550 nan 8.240 nan 0.000 0.441 83 V N 3.701 123.635 119.914 0.033 0.000 2.347 83 V HA 0.421 4.541 4.120 -0.000 0.000 0.280 83 V C -0.509 175.599 176.094 0.023 0.000 1.021 83 V CA -0.919 61.390 62.300 0.015 0.000 0.847 83 V CB 1.091 32.915 31.823 0.002 0.000 0.990 83 V HN 0.828 nan 8.190 nan 0.000 0.444 84 N N 4.060 122.770 118.700 0.017 0.000 2.419 84 N HA 0.382 5.122 4.740 -0.000 0.000 0.277 84 N C -0.308 175.221 175.510 0.032 0.000 1.006 84 N CA -0.498 52.568 53.050 0.026 0.000 0.923 84 N CB 1.994 40.493 38.487 0.020 0.000 1.140 84 N HN 0.571 nan 8.380 nan 0.000 0.488 85 R N 3.000 123.537 120.500 0.061 0.000 2.221 85 R HA 0.344 4.684 4.340 -0.000 0.000 0.327 85 R C -0.613 175.749 176.300 0.103 0.000 1.033 85 R CA -0.380 55.789 56.100 0.115 0.000 0.887 85 R CB 0.340 30.735 30.300 0.158 0.000 1.057 85 R HN 0.415 nan 8.270 nan 0.000 0.455 86 I N 3.469 124.094 120.570 0.092 0.000 2.404 86 I HA 0.310 4.480 4.170 -0.000 0.000 0.293 86 I C -0.581 175.590 176.117 0.089 0.000 0.992 86 I CA -0.655 60.677 61.300 0.054 0.000 1.149 86 I CB 1.492 39.483 38.000 -0.016 0.000 1.315 86 I HN 0.686 nan 8.210 nan 0.000 0.446 87 D N 5.024 125.464 120.400 0.067 0.000 2.964 87 D HA 0.279 4.919 4.640 -0.000 0.000 0.234 87 D C 0.090 176.406 176.300 0.027 0.000 1.223 87 D CA -0.144 53.890 54.000 0.056 0.000 0.889 87 D CB 0.920 41.769 40.800 0.081 0.000 1.609 87 D HN 0.488 nan 8.370 nan 0.000 0.523 88 N N 3.476 122.162 118.700 -0.024 0.000 2.740 88 N HA -0.291 4.449 4.740 -0.000 0.000 0.248 88 N C -0.522 175.120 175.510 0.220 0.000 1.062 88 N CA 1.487 54.574 53.050 0.061 0.000 0.704 88 N CB -1.491 37.063 38.487 0.111 0.000 0.968 88 N HN 0.711 nan 8.380 nan 0.000 0.547 89 Y N -3.348 116.965 120.300 0.022 0.000 4.893 89 Y HA -0.331 4.219 4.550 -0.000 0.000 0.257 89 Y C 0.599 176.508 175.900 0.015 0.000 0.958 89 Y CA 1.617 59.725 58.100 0.014 0.000 1.897 89 Y CB -1.282 37.184 38.460 0.009 0.000 1.352 89 Y HN 0.306 nan 8.280 nan 0.000 0.499 90 E N 0.964 121.250 120.200 0.143 0.000 2.231 90 E HA 0.480 4.830 4.350 -0.000 0.000 0.277 90 E C -0.028 176.611 176.600 0.065 0.000 0.999 90 E CA -0.332 56.124 56.400 0.094 0.000 0.827 90 E CB 2.199 31.947 29.700 0.081 0.000 1.101 90 E HN 0.103 nan 8.360 nan 0.000 0.393 91 V N 2.267 122.213 119.914 0.055 0.000 2.405 91 V HA 0.064 4.184 4.120 -0.000 0.000 0.264 91 V C 0.777 176.897 176.094 0.044 0.000 1.048 91 V CA -0.123 62.205 62.300 0.047 0.000 0.966 91 V CB 0.399 32.246 31.823 0.040 0.000 1.015 91 V HN 0.543 nan 8.190 nan 0.000 0.477 92 V N 3.314 123.256 119.914 0.047 0.000 3.471 92 V HA 0.651 4.771 4.120 -0.000 0.000 0.258 92 V C 0.964 177.077 176.094 0.031 0.000 1.192 92 V CA 0.825 63.147 62.300 0.037 0.000 1.116 92 V CB -0.545 31.300 31.823 0.036 0.000 0.792 92 V HN 1.127 nan 8.190 nan 0.000 0.459 93 G N -0.027 108.797 108.800 0.040 0.000 2.659 93 G HA2 0.654 4.614 3.960 -0.000 0.000 0.296 93 G HA3 0.654 4.614 3.960 -0.000 0.000 0.296 93 G C -1.535 173.387 174.900 0.036 0.000 1.369 93 G CA -0.853 44.267 45.100 0.034 0.000 0.937 93 G HN 0.291 nan 8.290 nan 0.000 0.485 94 K N 0.360 120.778 120.400 0.029 0.000 2.619 94 K HA 0.547 4.867 4.320 -0.000 0.000 0.251 94 K C -0.703 175.911 176.600 0.023 0.000 0.987 94 K CA -0.501 55.804 56.287 0.030 0.000 0.844 94 K CB 1.313 33.831 32.500 0.031 0.000 1.237 94 K HN 0.739 nan 8.250 nan 0.000 0.447 95 S N 2.928 118.642 115.700 0.023 0.000 2.671 95 S HA 0.654 5.124 4.470 -0.000 0.000 0.299 95 S C -0.910 173.698 174.600 0.015 0.000 1.116 95 S CA -1.074 57.136 58.200 0.015 0.000 0.912 95 S CB 2.111 65.318 63.200 0.013 0.000 1.130 95 S HN 0.663 nan 8.310 nan 0.000 0.501 96 R N 0.285 120.790 120.500 0.008 0.000 2.673 96 R HA 0.529 4.869 4.340 -0.000 0.000 0.281 96 R C -3.217 173.082 176.300 -0.002 0.000 0.991 96 R CA -2.109 53.994 56.100 0.006 0.000 0.896 96 R CB 1.636 31.939 30.300 0.004 0.000 1.201 96 R HN 0.432 nan 8.270 nan 0.000 0.457 97 P HA 0.042 nan 4.420 nan 0.000 0.266 97 P C -1.080 176.212 177.300 -0.014 0.000 1.215 97 P CA 0.037 63.130 63.100 -0.011 0.000 0.763 97 P CB 0.937 32.630 31.700 -0.011 0.000 0.806 98 S N 3.171 118.862 115.700 -0.014 0.000 2.578 98 S HA 0.469 4.939 4.470 -0.000 0.000 0.301 98 S C -0.173 174.415 174.600 -0.020 0.000 1.091 98 S CA -1.059 57.131 58.200 -0.016 0.000 1.032 98 S CB 0.762 63.956 63.200 -0.011 0.000 1.064 98 S HN 0.204 nan 8.310 nan 0.000 0.508 99 L N 3.048 124.257 121.223 -0.024 0.000 2.601 99 L HA 0.255 4.595 4.340 -0.000 0.000 0.277 99 L C -2.052 174.809 176.870 -0.014 0.000 1.219 99 L CA -0.454 54.369 54.840 -0.028 0.000 0.915 99 L CB -0.366 41.676 42.059 -0.027 0.000 1.160 99 L HN 0.594 nan 8.230 nan 0.000 0.494 100 P HA 0.219 nan 4.420 nan 0.000 0.279 100 P C -0.009 177.298 177.300 0.012 0.000 1.276 100 P CA -0.505 62.599 63.100 0.007 0.000 0.801 100 P CB 0.642 32.354 31.700 0.021 0.000 1.127 101 E N -0.115 120.095 120.200 0.017 0.000 2.076 101 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 101 E C 0.205 176.826 176.600 0.035 0.000 0.979 101 E CA 1.024 57.435 56.400 0.019 0.000 0.807 101 E CB 0.106 29.813 29.700 0.012 0.000 0.761 101 E HN 0.397 nan 8.360 nan 0.000 0.454 102 R N -0.253 120.276 120.500 0.048 0.000 2.817 102 R HA 0.561 4.901 4.340 -0.000 0.000 0.268 102 R C -0.967 175.399 176.300 0.109 0.000 1.027 102 R CA -0.647 55.501 56.100 0.080 0.000 0.928 102 R CB 1.657 31.991 30.300 0.057 0.000 1.228 102 R HN -0.109 nan 8.270 nan 0.000 0.469 103 I N 0.881 121.554 120.570 0.170 0.000 2.448 103 I HA 0.346 4.515 4.170 -0.000 0.000 0.281 103 I C -1.097 175.162 176.117 0.237 0.000 1.027 103 I CA -0.899 60.521 61.300 0.200 0.000 1.111 103 I CB 1.738 39.863 38.000 0.207 0.000 1.236 103 I HN 0.286 nan 8.210 nan 0.000 0.452 104 D N 5.295 125.799 120.400 0.173 0.000 2.193 104 D HA 0.352 4.992 4.640 -0.000 0.000 0.249 104 D C 0.764 177.159 176.300 0.158 0.000 1.034 104 D CA -0.112 53.976 54.000 0.147 0.000 0.902 104 D CB 1.444 42.298 40.800 0.091 0.000 1.182 104 D HN 0.613 nan 8.370 nan 0.000 0.436 105 N N -0.098 118.692 118.700 0.151 0.000 1.942 105 N HA -0.222 4.517 4.740 -0.000 0.000 0.211 105 N C 1.404 176.991 175.510 0.129 0.000 1.207 105 N CA 1.364 54.492 53.050 0.129 0.000 3.569 105 N CB -0.796 37.755 38.487 0.107 0.000 0.738 105 N HN 0.248 nan 8.380 nan 0.000 0.356 106 V N 2.090 122.082 119.914 0.131 0.000 2.295 106 V HA -0.088 4.032 4.120 -0.000 0.000 0.246 106 V C 1.598 177.720 176.094 0.047 0.000 1.049 106 V CA 1.724 64.054 62.300 0.051 0.000 1.024 106 V CB -0.228 31.596 31.823 0.002 0.000 0.648 106 V HN 0.186 nan 8.190 nan 0.000 0.447 107 L N -0.791 120.519 121.223 0.146 0.000 2.365 107 L HA 0.563 4.903 4.340 -0.000 0.000 0.267 107 L C -0.724 176.313 176.870 0.279 0.000 1.033 107 L CA -0.689 54.233 54.840 0.136 0.000 0.802 107 L CB 1.555 43.612 42.059 -0.002 0.000 1.267 107 L HN -0.094 nan 8.230 nan 0.000 0.457 108 V N -0.919 119.134 119.914 0.231 0.000 2.540 108 V HA 0.235 4.355 4.120 -0.000 0.000 0.302 108 V C -0.191 176.145 176.094 0.403 0.000 1.035 108 V CA -0.935 61.549 62.300 0.307 0.000 0.873 108 V CB 1.597 33.527 31.823 0.177 0.000 0.992 108 V HN 0.914 nan 8.190 nan 0.000 0.428 109 C N 7.221 126.842 119.300 0.536 0.000 2.651 109 C HA 0.291 4.751 4.460 -0.000 0.000 0.410 109 C C -0.343 174.794 174.990 0.245 0.000 1.372 109 C CA -0.658 58.663 59.018 0.506 0.000 1.707 109 C CB 0.312 28.273 27.740 0.368 0.000 2.501 109 C HN 0.872 nan 8.230 nan 0.000 0.598 110 P HA -0.097 nan 4.420 nan 0.000 0.218 110 P C 0.190 177.413 177.300 -0.128 0.000 1.148 110 P CA 1.014 63.901 63.100 -0.356 0.000 0.822 110 P CB -0.218 30.858 31.700 -1.041 0.000 0.784 111 N N 0.057 118.799 118.700 0.070 0.000 2.429 111 N HA -0.040 4.700 4.740 -0.000 0.000 0.271 111 N C 0.998 176.678 175.510 0.284 0.000 1.272 111 N CA 0.447 53.647 53.050 0.250 0.000 0.921 111 N CB 0.137 38.855 38.487 0.385 0.000 1.128 111 N HN -0.017 nan 8.380 nan 0.000 0.481 112 S N 2.763 118.577 115.700 0.191 0.000 2.423 112 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 112 S C 1.299 176.040 174.600 0.235 0.000 1.014 112 S CA 0.697 59.005 58.200 0.180 0.000 0.965 112 S CB -0.162 63.072 63.200 0.057 0.000 0.785 112 S HN 0.640 nan 8.310 nan 0.000 0.495 113 N N 0.572 119.370 118.700 0.163 0.000 2.370 113 N HA 0.139 4.879 4.740 -0.000 0.000 0.198 113 N C -0.246 175.309 175.510 0.075 0.000 1.156 113 N CA -0.270 52.847 53.050 0.112 0.000 0.839 113 N CB -0.312 38.222 38.487 0.078 0.000 0.989 113 N HN 0.487 nan 8.380 nan 0.000 0.468 114 C N 0.217 119.549 119.300 0.053 0.000 2.637 114 C HA 0.166 4.626 4.460 -0.000 0.000 0.418 114 C C 2.118 176.999 174.990 -0.183 0.000 1.319 114 C CA -0.733 58.227 59.018 -0.096 0.000 1.949 114 C CB -0.962 26.643 27.740 -0.225 0.000 2.639 114 C HN 0.465 nan 8.230 nan 0.000 0.594 115 I N 4.742 125.214 120.570 -0.163 0.000 2.850 115 I HA -0.086 4.084 4.170 -0.000 0.000 0.266 115 I C 2.375 178.292 176.117 -0.332 0.000 1.257 115 I CA 1.888 63.066 61.300 -0.203 0.000 1.465 115 I CB -0.269 37.613 38.000 -0.197 0.000 1.091 115 I HN 0.880 nan 8.210 nan 0.000 0.467 116 S N -1.295 114.138 115.700 -0.445 0.000 2.481 116 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 116 S C 1.920 176.361 174.600 -0.265 0.000 0.996 116 S CA 0.595 58.518 58.200 -0.462 0.000 0.942 116 S CB -0.594 62.399 63.200 -0.345 0.000 0.768 116 S HN 0.509 nan 8.310 nan 0.000 0.520 117 H N 2.030 121.058 119.070 -0.070 0.000 2.294 117 H HA 0.323 4.879 4.556 -0.000 0.000 0.306 117 H C 2.706 178.008 175.328 -0.044 0.000 1.065 117 H CA 1.419 57.445 56.048 -0.037 0.000 1.343 117 H CB -1.103 28.649 29.762 -0.016 0.000 1.396 117 H HN 0.555 nan 8.280 nan 0.000 0.506 118 A N 1.719 124.586 122.820 0.077 0.000 1.930 118 A HA -0.080 4.239 4.320 -0.000 0.000 0.217 118 A C 1.089 178.663 177.584 -0.015 0.000 1.175 118 A CA 0.689 52.740 52.037 0.023 0.000 0.627 118 A CB -0.020 18.987 19.000 0.011 0.000 0.815 118 A HN 0.236 nan 8.150 nan 0.000 0.443 119 E N 0.160 120.325 120.200 -0.058 0.000 2.349 119 E HA 0.269 4.619 4.350 -0.000 0.000 0.262 119 E C -2.338 174.220 176.600 -0.070 0.000 1.088 119 E CA -2.194 54.158 56.400 -0.080 0.000 0.899 119 E CB 0.008 29.624 29.700 -0.140 0.000 1.044 119 E HN 0.177 nan 8.360 nan 0.000 0.420 120 P HA 0.072 nan 4.420 nan 0.000 0.220 120 P C -0.441 176.841 177.300 -0.029 0.000 1.806 120 P CA 0.012 63.095 63.100 -0.029 0.000 0.976 120 P CB -0.253 31.437 31.700 -0.017 0.000 1.952 121 V N -2.354 117.531 119.914 -0.048 0.000 3.040 121 V HA 0.624 4.744 4.120 -0.000 0.000 0.312 121 V C 0.066 176.186 176.094 0.042 0.000 1.115 121 V CA -1.033 61.265 62.300 -0.003 0.000 0.998 121 V CB 1.816 33.621 31.823 -0.028 0.000 1.042 121 V HN 0.026 nan 8.190 nan 0.000 0.433 122 S N 2.027 117.787 115.700 0.099 0.000 2.584 122 S HA 0.486 4.956 4.470 -0.000 0.000 0.273 122 S C 0.504 175.198 174.600 0.156 0.000 1.311 122 S CA 0.016 58.280 58.200 0.107 0.000 1.034 122 S CB 1.046 64.300 63.200 0.090 0.000 0.939 122 S HN 1.437 nan 8.310 nan 0.000 0.513 123 S N 1.606 117.384 115.700 0.129 0.000 2.579 123 S HA 0.506 4.976 4.470 -0.000 0.000 0.275 123 S C -0.075 174.535 174.600 0.016 0.000 1.345 123 S CA -0.532 57.725 58.200 0.095 0.000 1.031 123 S CB 0.938 64.263 63.200 0.208 0.000 0.892 123 S HN 0.628 nan 8.310 nan 0.000 0.529 124 S N 1.450 116.982 115.700 -0.279 0.000 2.584 124 S HA 0.610 5.080 4.470 -0.000 0.000 0.280 124 S C -1.641 172.644 174.600 -0.525 0.000 1.162 124 S CA -0.856 57.205 58.200 -0.232 0.000 0.951 124 S CB 0.011 63.077 63.200 -0.223 0.000 1.108 124 S HN 0.645 nan 8.310 nan 0.000 0.464 125 F N 2.208 122.167 119.950 0.015 0.000 2.577 125 F HA 0.816 5.343 4.527 -0.000 0.000 0.318 125 F C 0.509 176.310 175.800 0.002 0.000 1.065 125 F CA -1.055 56.956 58.000 0.017 0.000 0.929 125 F CB 1.864 40.907 39.000 0.071 0.000 1.237 125 F HN 0.686 nan 8.300 nan 0.000 0.468 126 A N 1.344 124.265 122.820 0.168 0.000 2.327 126 A HA 0.705 5.025 4.320 -0.000 0.000 0.283 126 A C -0.851 176.797 177.584 0.105 0.000 1.127 126 A CA -0.549 51.544 52.037 0.093 0.000 0.810 126 A CB 0.625 19.647 19.000 0.037 0.000 1.066 126 A HN 0.554 nan 8.150 nan 0.000 0.492 127 V N 3.382 123.338 119.914 0.069 0.000 2.435 127 V HA 0.679 4.799 4.120 -0.000 0.000 0.290 127 V C 0.249 176.358 176.094 0.025 0.000 1.030 127 V CA -0.435 61.892 62.300 0.046 0.000 0.881 127 V CB 1.091 32.930 31.823 0.026 0.000 0.983 127 V HN 1.102 nan 8.190 nan 0.000 0.445 128 R N 2.678 123.192 120.500 0.023 0.000 2.740 128 R HA 0.737 5.077 4.340 -0.000 0.000 0.273 128 R C -1.230 175.079 176.300 0.014 0.000 0.998 128 R CA -1.161 54.947 56.100 0.013 0.000 0.900 128 R CB 1.732 32.038 30.300 0.010 0.000 1.223 128 R HN 0.368 nan 8.270 nan 0.000 0.466 129 K N 1.412 121.817 120.400 0.008 0.000 2.297 129 K HA 0.204 4.524 4.320 -0.000 0.000 0.286 129 K C -0.729 175.878 176.600 0.012 0.000 1.053 129 K CA -0.268 56.026 56.287 0.012 0.000 0.940 129 K CB 0.889 33.392 32.500 0.005 0.000 1.019 129 K HN 0.577 nan 8.250 nan 0.000 0.475 130 R N 3.610 124.121 120.500 0.018 0.000 2.472 130 R HA 0.421 4.761 4.340 -0.000 0.000 0.294 130 R C -0.452 175.855 176.300 0.011 0.000 1.243 130 R CA 0.411 56.518 56.100 0.012 0.000 1.023 130 R CB 0.443 30.749 30.300 0.010 0.000 1.157 130 R HN 0.859 nan 8.270 nan 0.000 0.530 131 A N 3.469 126.294 122.820 0.008 0.000 5.479 131 A HA -0.358 3.962 4.320 -0.000 0.000 0.301 131 A C -0.157 177.434 177.584 0.012 0.000 1.961 131 A CA 1.201 53.243 52.037 0.008 0.000 0.716 131 A CB -1.391 17.613 19.000 0.006 0.000 1.266 131 A HN 0.924 nan 8.150 nan 0.000 0.372 132 N N 1.794 120.502 118.700 0.013 0.000 2.509 132 N HA 0.460 5.200 4.740 -0.000 0.000 0.239 132 N C -0.330 175.197 175.510 0.029 0.000 1.215 132 N CA 1.151 54.212 53.050 0.018 0.000 0.882 132 N CB 0.019 38.515 38.487 0.014 0.000 1.189 132 N HN 0.817 nan 8.380 nan 0.000 0.490 133 D N -0.429 119.993 120.400 0.037 0.000 2.683 133 D HA 0.375 5.015 4.640 -0.000 0.000 0.246 133 D C -1.299 175.051 176.300 0.084 0.000 1.238 133 D CA -0.596 53.438 54.000 0.056 0.000 0.759 133 D CB 1.418 42.219 40.800 0.002 0.000 1.349 133 D HN 0.017 nan 8.370 nan 0.000 0.426 134 I N 1.140 121.820 120.570 0.183 0.000 2.392 134 I HA 0.693 4.863 4.170 -0.000 0.000 0.295 134 I C 0.233 176.420 176.117 0.117 0.000 0.985 134 I CA -0.986 60.404 61.300 0.150 0.000 1.221 134 I CB 1.639 39.725 38.000 0.143 0.000 1.366 134 I HN 0.417 nan 8.210 nan 0.000 0.467 135 A N 7.375 130.234 122.820 0.065 0.000 2.325 135 A HA 0.867 5.187 4.320 -0.000 0.000 0.333 135 A C -0.764 176.856 177.584 0.060 0.000 1.155 135 A CA -0.562 51.506 52.037 0.052 0.000 0.814 135 A CB 1.020 20.035 19.000 0.025 0.000 1.206 135 A HN 0.704 nan 8.150 nan 0.000 0.482 136 L N 1.724 122.993 121.223 0.077 0.000 2.356 136 L HA 0.515 4.855 4.340 -0.000 0.000 0.277 136 L C 0.007 176.981 176.870 0.173 0.000 0.996 136 L CA -0.485 54.426 54.840 0.119 0.000 0.822 136 L CB 1.830 43.893 42.059 0.007 0.000 1.256 136 L HN 0.766 nan 8.230 nan 0.000 0.413 137 K N 3.137 123.649 120.400 0.185 0.000 2.367 137 K HA 0.291 4.611 4.320 -0.000 0.000 0.263 137 K C -0.551 176.143 176.600 0.157 0.000 1.000 137 K CA -0.539 55.811 56.287 0.104 0.000 0.891 137 K CB 1.417 33.924 32.500 0.011 0.000 1.117 137 K HN 0.732 nan 8.250 nan 0.000 0.443 138 C N 5.535 124.924 119.300 0.149 0.000 2.590 138 C HA 0.034 4.494 4.460 -0.000 0.000 0.411 138 C C 1.883 176.739 174.990 -0.222 0.000 1.420 138 C CA 0.070 58.976 59.018 -0.187 0.000 1.643 138 C CB -0.451 27.239 27.740 -0.084 0.000 2.528 138 C HN 1.134 nan 8.230 nan 0.000 0.606 139 K N 3.575 123.741 120.400 -0.389 0.000 2.160 139 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 139 K C 0.750 177.098 176.600 -0.419 0.000 1.047 139 K CA 2.182 58.209 56.287 -0.432 0.000 0.930 139 K CB -0.154 31.965 32.500 -0.635 0.000 0.720 139 K HN 0.898 nan 8.250 nan 0.000 0.450 140 Y N 0.318 120.526 120.300 -0.154 0.000 2.197 140 Y HA -0.107 4.443 4.550 -0.000 0.000 0.281 140 Y C 2.816 178.667 175.900 -0.081 0.000 1.099 140 Y CA 0.965 58.996 58.100 -0.114 0.000 1.092 140 Y CB -0.954 37.425 38.460 -0.136 0.000 1.028 140 Y HN 0.341 nan 8.280 nan 0.000 0.489 141 C N -0.094 119.265 119.300 0.099 0.000 2.481 141 C HA 0.113 4.572 4.460 -0.000 0.000 0.275 141 C C 1.050 176.046 174.990 0.010 0.000 1.419 141 C CA 0.348 59.398 59.018 0.055 0.000 1.773 141 C CB -1.217 26.568 27.740 0.075 0.000 1.862 141 C HN 0.732 nan 8.230 nan 0.000 0.530 142 E N -0.421 119.766 120.200 -0.021 0.000 3.916 142 E HA -0.203 4.147 4.350 -0.000 0.000 0.331 142 E C -0.067 176.477 176.600 -0.094 0.000 0.729 142 E CA 0.965 57.334 56.400 -0.053 0.000 1.222 142 E CB -1.350 28.326 29.700 -0.039 0.000 1.633 142 E HN 0.776 nan 8.360 nan 0.000 0.437 143 K N 1.081 121.402 120.400 -0.131 0.000 2.156 143 K HA 0.296 4.616 4.320 -0.000 0.000 0.242 143 K C 0.300 176.607 176.600 -0.487 0.000 1.033 143 K CA 0.300 56.406 56.287 -0.302 0.000 0.878 143 K CB 0.469 32.762 32.500 -0.346 0.000 1.057 143 K HN 0.078 nan 8.250 nan 0.000 0.505 144 E N 0.411 120.220 120.200 -0.651 0.000 2.293 144 E HA 0.405 4.755 4.350 -0.000 0.000 0.270 144 E C -1.577 174.604 176.600 -0.699 0.000 0.879 144 E CA -0.563 55.514 56.400 -0.538 0.000 0.756 144 E CB 0.977 30.549 29.700 -0.212 0.000 1.208 144 E HN 0.232 nan 8.360 nan 0.000 0.428 145 F N 0.515 120.500 119.950 0.058 0.000 2.603 145 F HA 0.365 4.892 4.527 -0.000 0.000 0.317 145 F C 0.307 176.101 175.800 -0.010 0.000 1.066 145 F CA -0.983 57.030 58.000 0.022 0.000 0.941 145 F CB 1.794 40.808 39.000 0.024 0.000 1.291 145 F HN 0.244 nan 8.300 nan 0.000 0.472 146 S N 0.821 116.615 115.700 0.157 0.000 2.565 146 S HA 0.089 4.558 4.470 -0.000 0.000 0.276 146 S C 1.403 175.993 174.600 -0.017 0.000 1.326 146 S CA -0.325 57.886 58.200 0.018 0.000 1.045 146 S CB 0.112 63.275 63.200 -0.062 0.000 0.918 146 S HN 0.858 nan 8.310 nan 0.000 0.505 147 H N 4.291 123.365 119.070 0.007 0.000 2.492 147 H HA -0.115 4.440 4.556 -0.000 0.000 0.296 147 H C 0.899 176.230 175.328 0.005 0.000 1.095 147 H CA 1.630 57.663 56.048 -0.025 0.000 1.281 147 H CB -0.304 29.418 29.762 -0.067 0.000 1.374 147 H HN 0.607 nan 8.280 nan 0.000 0.545 148 N N 0.894 119.388 118.700 -0.343 0.000 2.270 148 N HA -0.068 4.671 4.740 -0.000 0.000 0.181 148 N C 2.059 177.537 175.510 -0.054 0.000 1.016 148 N CA 1.049 53.990 53.050 -0.181 0.000 0.870 148 N CB -0.008 38.324 38.487 -0.257 0.000 0.979 148 N HN 0.274 nan 8.380 nan 0.000 0.431 149 V N 0.798 120.675 119.914 -0.061 0.000 2.725 149 V HA 0.022 4.142 4.120 -0.000 0.000 0.247 149 V C 0.804 176.838 176.094 -0.101 0.000 1.058 149 V CA 0.431 62.689 62.300 -0.069 0.000 1.080 149 V CB 0.174 31.957 31.823 -0.068 0.000 0.713 149 V HN -0.052 nan 8.190 nan 0.000 0.465 150 V N 3.995 123.851 119.914 -0.096 0.000 2.390 150 V HA 0.100 4.220 4.120 -0.000 0.000 0.260 150 V C 0.364 176.402 176.094 -0.094 0.000 1.043 150 V CA 0.044 62.257 62.300 -0.145 0.000 1.047 150 V CB -0.459 31.227 31.823 -0.228 0.000 1.066 150 V HN 0.268 nan 8.190 nan 0.000 0.481 151 L N 3.806 124.979 121.223 -0.083 0.000 2.476 151 L HA 0.538 4.878 4.340 -0.000 0.000 0.255 151 L C 0.899 177.730 176.870 -0.064 0.000 1.218 151 L CA -0.165 54.635 54.840 -0.066 0.000 0.819 151 L CB 0.156 42.179 42.059 -0.061 0.000 1.119 151 L HN 0.616 nan 8.230 nan 0.000 0.485 152 A N 0.913 123.679 122.820 -0.089 0.000 2.271 152 A HA 0.327 4.647 4.320 -0.000 0.000 0.288 152 A C 0.201 177.749 177.584 -0.060 0.000 1.094 152 A CA -0.709 51.268 52.037 -0.100 0.000 0.828 152 A CB 0.214 19.100 19.000 -0.189 0.000 1.091 152 A HN 0.815 nan 8.150 nan 0.000 0.493 153 N N 0.000 118.677 118.700 -0.038 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 153 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667