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 1hlc_1_A DATA FIRST_RESID 4 DATA SEQUENCE ELEVKNMDMK PGSTLKITGS IADGTDGFVI NLGQGTDKLN LHFNPRFSES DATA SEQUENCE TIVCNSLDGS NWGQEQREDH LCFSPGSEVK FTVTFESDKF KVKLPDGHEL DATA SEQUENCE TFPNRLGHSH LSYLSVRGGF NMSSFKLKE 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.613 176.600 0.021 0.000 1.382 4 E CA 0.000 56.425 56.400 0.042 0.000 0.976 4 E CB 0.000 29.723 29.700 0.038 0.000 0.812 5 L N 2.345 123.573 121.223 0.008 0.000 2.506 5 L HA 0.156 4.495 4.340 -0.000 0.000 0.281 5 L C -0.306 176.525 176.870 -0.064 0.000 1.228 5 L CA 0.869 55.697 54.840 -0.019 0.000 0.850 5 L CB 0.605 42.652 42.059 -0.020 0.000 1.110 5 L HN 0.155 nan 8.230 nan 0.000 0.496 6 E N 3.816 123.964 120.200 -0.086 0.000 2.432 6 E HA 0.279 4.629 4.350 -0.000 0.000 0.272 6 E C -1.628 174.866 176.600 -0.176 0.000 0.937 6 E CA -0.681 55.618 56.400 -0.168 0.000 0.812 6 E CB 1.576 31.231 29.700 -0.075 0.000 1.377 6 E HN 0.464 nan 8.360 nan 0.000 0.399 7 V N 4.134 123.877 119.914 -0.285 0.000 2.583 7 V HA 0.340 4.460 4.120 -0.000 0.000 0.287 7 V C 0.159 176.140 176.094 -0.189 0.000 1.051 7 V CA 0.018 62.184 62.300 -0.224 0.000 1.010 7 V CB 1.383 32.985 31.823 -0.368 0.000 0.988 7 V HN 0.577 nan 8.190 nan 0.000 0.478 8 K N 3.096 123.469 120.400 -0.046 0.000 2.464 8 K HA 0.420 4.740 4.320 -0.000 0.000 0.253 8 K C -0.352 176.282 176.600 0.056 0.000 0.933 8 K CA -0.709 55.605 56.287 0.046 0.000 0.801 8 K CB 1.122 33.675 32.500 0.089 0.000 1.271 8 K HN 0.706 nan 8.250 nan 0.000 0.430 9 N N 2.070 120.816 118.700 0.077 0.000 2.756 9 N HA -0.175 4.564 4.740 -0.000 0.000 0.248 9 N C -0.441 175.118 175.510 0.082 0.000 1.062 9 N CA 1.270 54.368 53.050 0.079 0.000 0.696 9 N CB -1.435 37.096 38.487 0.073 0.000 0.946 9 N HN 0.654 nan 8.380 nan 0.000 0.548 10 M N -1.971 117.666 119.600 0.062 0.000 2.369 10 M HA 0.494 4.974 4.480 -0.000 0.000 0.291 10 M C -0.067 176.292 176.300 0.099 0.000 1.178 10 M CA -0.286 55.061 55.300 0.078 0.000 0.996 10 M CB 1.135 33.769 32.600 0.055 0.000 1.472 10 M HN -0.056 nan 8.290 nan 0.000 0.496 11 D N 1.581 122.068 120.400 0.145 0.000 2.458 11 D HA 0.375 5.015 4.640 -0.000 0.000 0.258 11 D C -1.440 174.984 176.300 0.206 0.000 1.134 11 D CA -0.075 54.094 54.000 0.282 0.000 0.915 11 D CB 0.628 41.594 40.800 0.277 0.000 1.028 11 D HN 0.610 nan 8.370 nan 0.000 0.508 12 M N 3.238 122.838 119.600 -0.001 0.000 2.080 12 M HA 0.296 4.775 4.480 -0.000 0.000 0.350 12 M C -0.460 176.000 176.300 0.267 0.000 1.143 12 M CA -0.656 54.700 55.300 0.093 0.000 1.064 12 M CB 0.504 33.117 32.600 0.022 0.000 1.429 12 M HN 0.018 nan 8.290 nan 0.000 0.418 13 K N 4.362 124.991 120.400 0.382 0.000 2.109 13 K HA 0.547 4.867 4.320 -0.000 0.000 0.243 13 K C -2.528 174.203 176.600 0.217 0.000 1.006 13 K CA -1.322 55.205 56.287 0.399 0.000 0.917 13 K CB 0.682 33.329 32.500 0.246 0.000 1.081 13 K HN 0.219 nan 8.250 nan 0.000 0.468 14 P HA 0.125 nan 4.420 nan 0.000 0.271 14 P C 0.041 177.222 177.300 -0.199 0.000 1.216 14 P CA 0.549 63.359 63.100 -0.484 0.000 0.771 14 P CB 0.879 32.286 31.700 -0.488 0.000 0.864 15 G N 1.552 110.241 108.800 -0.185 0.000 2.254 15 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.225 15 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.225 15 G C 0.424 175.328 174.900 0.007 0.000 1.003 15 G CA 0.216 45.274 45.100 -0.070 0.000 0.622 15 G HN 0.765 nan 8.290 nan 0.000 0.507 16 S N 0.113 115.847 115.700 0.058 0.000 2.600 16 S HA 0.663 5.132 4.470 -0.000 0.000 0.265 16 S C -0.040 174.632 174.600 0.121 0.000 1.325 16 S CA 0.823 59.084 58.200 0.101 0.000 1.002 16 S CB 1.810 65.097 63.200 0.144 0.000 0.921 16 S HN 0.798 nan 8.310 nan 0.000 0.554 17 T N 1.839 116.458 114.554 0.109 0.000 2.848 17 T HA 0.517 4.867 4.350 -0.000 0.000 0.285 17 T C -1.040 173.729 174.700 0.114 0.000 0.995 17 T CA -0.541 61.625 62.100 0.109 0.000 0.970 17 T CB 1.199 70.113 68.868 0.077 0.000 0.976 17 T HN 0.610 nan 8.240 nan 0.000 0.441 18 L N 3.242 124.538 121.223 0.121 0.000 2.287 18 L HA 0.736 5.076 4.340 -0.000 0.000 0.287 18 L C -0.464 176.474 176.870 0.112 0.000 1.022 18 L CA -0.616 54.301 54.840 0.127 0.000 0.814 18 L CB 1.088 43.211 42.059 0.108 0.000 1.217 18 L HN 0.426 nan 8.230 nan 0.000 0.420 19 K N 5.786 126.263 120.400 0.128 0.000 2.389 19 K HA 0.552 4.872 4.320 -0.000 0.000 0.261 19 K C -1.380 175.312 176.600 0.153 0.000 1.014 19 K CA -0.144 56.208 56.287 0.108 0.000 0.920 19 K CB 0.465 33.008 32.500 0.072 0.000 1.149 19 K HN 0.631 nan 8.250 nan 0.000 0.444 20 I N 3.902 124.571 120.570 0.165 0.000 2.339 20 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 20 I C -0.391 175.871 176.117 0.241 0.000 0.994 20 I CA -0.533 60.907 61.300 0.232 0.000 1.191 20 I CB 2.047 40.189 38.000 0.237 0.000 1.343 20 I HN 0.524 nan 8.210 nan 0.000 0.458 21 T N 4.610 119.282 114.554 0.198 0.000 2.807 21 T HA 0.751 5.101 4.350 -0.000 0.000 0.279 21 T C 0.065 174.818 174.700 0.089 0.000 0.993 21 T CA -0.638 61.537 62.100 0.124 0.000 0.970 21 T CB 1.814 70.700 68.868 0.029 0.000 0.950 21 T HN 0.859 nan 8.240 nan 0.000 0.441 22 G N 0.983 109.800 108.800 0.027 0.000 2.600 22 G HA2 0.590 4.550 3.960 -0.000 0.000 0.293 22 G HA3 0.590 4.550 3.960 -0.000 0.000 0.293 22 G C -1.439 173.171 174.900 -0.484 0.000 1.408 22 G CA -0.675 44.111 45.100 -0.523 0.000 0.782 22 G HN 0.599 nan 8.290 nan 0.000 0.482 23 S N -0.463 114.849 115.700 -0.647 0.000 2.472 23 S HA 0.546 5.016 4.470 -0.000 0.000 0.303 23 S C -0.119 174.305 174.600 -0.293 0.000 1.099 23 S CA -0.388 57.618 58.200 -0.324 0.000 1.077 23 S CB 1.202 64.271 63.200 -0.218 0.000 1.031 23 S HN 0.458 nan 8.310 nan 0.000 0.487 24 I N 2.923 123.471 120.570 -0.036 0.000 2.291 24 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 24 I C 0.774 176.888 176.117 -0.005 0.000 1.064 24 I CA -0.547 60.790 61.300 0.061 0.000 1.269 24 I CB 0.538 38.694 38.000 0.261 0.000 1.418 24 I HN 0.669 nan 8.210 nan 0.000 0.485 25 A N 5.048 127.858 122.820 -0.016 0.000 2.587 25 A HA -0.003 4.317 4.320 -0.000 0.000 0.235 25 A C 0.011 177.569 177.584 -0.043 0.000 1.044 25 A CA -0.092 51.929 52.037 -0.027 0.000 0.754 25 A CB -0.253 18.745 19.000 -0.003 0.000 0.968 25 A HN 0.769 nan 8.150 nan 0.000 0.509 26 D N 1.028 121.401 120.400 -0.046 0.000 2.449 26 D HA 0.374 5.014 4.640 -0.000 0.000 0.236 26 D C 1.307 177.571 176.300 -0.059 0.000 1.149 26 D CA 1.481 55.447 54.000 -0.057 0.000 0.878 26 D CB 0.251 41.028 40.800 -0.039 0.000 1.198 26 D HN 1.071 nan 8.370 nan 0.000 0.446 27 G N 1.252 110.005 108.800 -0.079 0.000 2.421 27 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.300 27 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.300 27 G C 0.281 175.152 174.900 -0.048 0.000 0.974 27 G CA 0.726 45.788 45.100 -0.064 0.000 1.062 27 G HN 0.603 nan 8.290 nan 0.000 0.514 28 T N -1.345 113.159 114.554 -0.084 0.000 2.902 28 T HA 0.478 4.827 4.350 -0.000 0.000 0.283 28 T C 1.225 175.963 174.700 0.063 0.000 1.009 28 T CA -0.152 61.950 62.100 0.004 0.000 1.051 28 T CB 0.984 69.894 68.868 0.070 0.000 0.999 28 T HN 0.050 nan 8.240 nan 0.000 0.474 29 D N 2.072 122.561 120.400 0.149 0.000 2.183 29 D HA 0.234 4.874 4.640 -0.000 0.000 0.203 29 D C 1.024 177.547 176.300 0.372 0.000 0.969 29 D CA 1.273 55.392 54.000 0.199 0.000 0.842 29 D CB 0.143 41.010 40.800 0.110 0.000 0.957 29 D HN 0.824 nan 8.370 nan 0.000 0.484 30 G N -1.306 107.752 108.800 0.429 0.000 2.323 30 G HA2 0.402 4.362 3.960 -0.000 0.000 0.291 30 G HA3 0.402 4.362 3.960 -0.000 0.000 0.291 30 G C -1.678 173.476 174.900 0.423 0.000 1.278 30 G CA -0.386 44.954 45.100 0.400 0.000 0.860 30 G HN 0.126 nan 8.290 nan 0.000 0.504 31 F N -2.441 117.560 119.950 0.085 0.000 2.817 31 F HA 0.845 5.372 4.527 0.000 0.000 0.317 31 F C -1.269 174.460 175.800 -0.118 0.000 1.168 31 F CA -1.420 56.610 58.000 0.051 0.000 0.911 31 F CB 1.346 40.452 39.000 0.175 0.000 1.337 31 F HN 0.606 nan 8.300 nan 0.000 0.464 32 V N 1.983 121.980 119.914 0.139 0.000 2.789 32 V HA 0.577 4.697 4.120 -0.000 0.000 0.311 32 V C -0.736 175.360 176.094 0.003 0.000 1.073 32 V CA -0.738 61.504 62.300 -0.097 0.000 0.921 32 V CB 2.041 33.825 31.823 -0.065 0.000 1.009 32 V HN 0.730 nan 8.190 nan 0.000 0.426 33 I N 4.137 124.646 120.570 -0.102 0.000 2.439 33 I HA 0.461 4.630 4.170 -0.000 0.000 0.283 33 I C -0.820 175.223 176.117 -0.123 0.000 1.023 33 I CA -0.450 60.799 61.300 -0.086 0.000 1.100 33 I CB 1.739 39.656 38.000 -0.137 0.000 1.238 33 I HN 0.551 nan 8.210 nan 0.000 0.445 34 N N 7.655 126.310 118.700 -0.075 0.000 2.399 34 N HA 0.657 5.397 4.740 -0.000 0.000 0.295 34 N C -1.025 174.443 175.510 -0.071 0.000 1.048 34 N CA -0.422 52.620 53.050 -0.014 0.000 0.886 34 N CB 2.796 41.372 38.487 0.149 0.000 1.185 34 N HN 0.443 nan 8.380 nan 0.000 0.487 35 L N 0.957 122.134 121.223 -0.077 0.000 2.385 35 L HA 0.800 5.140 4.340 -0.000 0.000 0.273 35 L C 0.604 177.455 176.870 -0.033 0.000 0.990 35 L CA -0.453 54.326 54.840 -0.102 0.000 0.821 35 L CB 2.023 43.957 42.059 -0.209 0.000 1.279 35 L HN 0.728 nan 8.230 nan 0.000 0.412 36 G N 1.269 110.075 108.800 0.010 0.000 2.393 36 G HA2 0.117 4.077 3.960 -0.000 0.000 0.264 36 G HA3 0.117 4.077 3.960 -0.000 0.000 0.264 36 G C -0.667 174.185 174.900 -0.080 0.000 1.221 36 G CA -0.254 44.825 45.100 -0.034 0.000 0.912 36 G HN 0.320 nan 8.290 nan 0.000 0.483 37 Q N -0.315 119.375 119.800 -0.183 0.000 2.392 37 Q HA 0.369 4.709 4.340 -0.000 0.000 0.219 37 Q C 0.996 176.880 176.000 -0.194 0.000 0.895 37 Q CA 1.044 56.730 55.803 -0.195 0.000 0.929 37 Q CB 1.612 30.163 28.738 -0.310 0.000 1.077 37 Q HN 1.236 nan 8.270 nan 0.000 0.532 38 G N -0.567 108.004 108.800 -0.381 0.000 2.430 38 G HA2 0.142 4.102 3.960 -0.000 0.000 0.300 38 G HA3 0.142 4.102 3.960 -0.000 0.000 0.300 38 G C 0.031 174.321 174.900 -1.016 0.000 1.330 38 G CA 0.101 44.756 45.100 -0.741 0.000 0.813 38 G HN -0.189 nan 8.290 nan 0.000 0.487 39 T N -1.275 112.679 114.554 -1.000 0.000 2.720 39 T HA -0.114 4.235 4.350 -0.000 0.000 0.268 39 T C 1.373 175.879 174.700 -0.324 0.000 1.037 39 T CA 2.573 64.328 62.100 -0.575 0.000 1.144 39 T CB -0.398 68.298 68.868 -0.286 0.000 0.864 39 T HN 0.297 nan 8.240 nan 0.000 0.444 40 D N 0.752 120.981 120.400 -0.285 0.000 2.324 40 D HA 0.217 4.857 4.640 -0.000 0.000 0.235 40 D C 0.294 176.474 176.300 -0.200 0.000 1.095 40 D CA 0.430 54.297 54.000 -0.221 0.000 0.871 40 D CB 0.097 40.795 40.800 -0.171 0.000 0.906 40 D HN 0.435 nan 8.370 nan 0.000 0.522 41 K N 0.849 121.122 120.400 -0.212 0.000 2.790 41 K HA 0.238 4.558 4.320 -0.000 0.000 0.253 41 K C -1.626 174.906 176.600 -0.113 0.000 1.082 41 K CA -0.374 55.831 56.287 -0.137 0.000 1.067 41 K CB 0.285 32.703 32.500 -0.136 0.000 1.284 41 K HN -0.093 nan 8.250 nan 0.000 0.529 42 L N 4.287 125.477 121.223 -0.055 0.000 2.295 42 L HA 0.338 4.677 4.340 -0.000 0.000 0.281 42 L C 0.982 177.901 176.870 0.082 0.000 1.018 42 L CA -0.825 54.026 54.840 0.018 0.000 0.841 42 L CB 1.196 43.287 42.059 0.053 0.000 1.218 42 L HN 0.621 nan 8.230 nan 0.000 0.424 43 N N 2.072 120.831 118.700 0.098 0.000 2.309 43 N HA -0.052 4.688 4.740 -0.000 0.000 0.182 43 N C -0.082 175.506 175.510 0.130 0.000 1.018 43 N CA 1.107 54.301 53.050 0.240 0.000 0.876 43 N CB 0.460 39.181 38.487 0.388 0.000 0.972 43 N HN 0.330 nan 8.380 nan 0.000 0.434 44 L N -0.275 120.830 121.223 -0.195 0.000 2.493 44 L HA 0.284 4.624 4.340 -0.000 0.000 0.265 44 L C -1.344 175.367 176.870 -0.264 0.000 0.954 44 L CA -0.690 53.845 54.840 -0.508 0.000 0.844 44 L CB 1.827 43.298 42.059 -0.979 0.000 1.302 44 L HN -0.026 nan 8.230 nan 0.000 0.405 45 H N 4.553 123.400 119.070 -0.371 0.000 2.675 45 H HA 0.387 4.943 4.556 -0.000 0.000 0.258 45 H C -1.739 173.430 175.328 -0.265 0.000 1.271 45 H CA -0.546 55.398 56.048 -0.174 0.000 1.462 45 H CB 0.411 30.199 29.762 0.044 0.000 1.467 45 H HN 0.538 nan 8.280 nan 0.000 0.501 46 F N 4.355 123.934 119.950 -0.619 0.000 2.472 46 F HA 0.253 4.779 4.527 -0.000 0.000 0.364 46 F C -0.367 175.000 175.800 -0.722 0.000 1.090 46 F CA 0.065 57.701 58.000 -0.606 0.000 1.188 46 F CB 0.255 38.934 39.000 -0.536 0.000 1.105 46 F HN 0.676 nan 8.300 nan 0.000 0.536 47 N N 7.739 125.749 118.700 -1.150 0.000 2.607 47 N HA 0.344 5.084 4.740 -0.000 0.000 0.271 47 N C -3.056 171.840 175.510 -1.024 0.000 1.142 47 N CA -1.827 50.618 53.050 -1.007 0.000 0.810 47 N CB 1.497 39.560 38.487 -0.707 0.000 1.306 47 N HN 0.199 nan 8.380 nan 0.000 0.536 48 P HA 0.200 nan 4.420 nan 0.000 0.280 48 P C -1.081 175.668 177.300 -0.918 0.000 1.300 48 P CA -0.037 62.393 63.100 -1.118 0.000 0.785 48 P CB 0.379 31.355 31.700 -1.207 0.000 0.874 49 R N 3.351 123.447 120.500 -0.674 0.000 2.230 49 R HA 0.309 4.649 4.340 -0.000 0.000 0.337 49 R C 0.525 176.575 176.300 -0.417 0.000 1.063 49 R CA -0.288 55.557 56.100 -0.424 0.000 0.935 49 R CB -0.097 30.034 30.300 -0.281 0.000 1.121 49 R HN 0.414 nan 8.270 nan 0.000 0.486 50 F N 0.221 120.076 119.950 -0.157 0.000 2.186 50 F HA -0.248 4.279 4.527 0.000 0.000 0.299 50 F C 2.423 178.166 175.800 -0.095 0.000 1.090 50 F CA 1.441 59.366 58.000 -0.125 0.000 1.307 50 F CB -0.208 38.756 39.000 -0.060 0.000 1.019 50 F HN 0.469 nan 8.300 nan 0.000 0.489 51 S N 0.300 116.051 115.700 0.085 0.000 2.351 51 S HA -0.249 4.221 4.470 -0.000 0.000 0.220 51 S C 1.676 176.261 174.600 -0.024 0.000 1.035 51 S CA 1.643 59.861 58.200 0.030 0.000 1.031 51 S CB -0.835 62.374 63.200 0.015 0.000 0.928 51 S HN 0.522 nan 8.310 nan 0.000 0.433 52 E N 1.251 121.408 120.200 -0.072 0.000 2.435 52 E HA 0.150 4.500 4.350 -0.000 0.000 0.195 52 E C -0.363 176.173 176.600 -0.107 0.000 1.029 52 E CA 0.375 56.722 56.400 -0.089 0.000 0.865 52 E CB -0.132 29.501 29.700 -0.112 0.000 0.833 52 E HN 0.464 nan 8.360 nan 0.000 0.510 53 S N 0.745 116.364 115.700 -0.134 0.000 3.766 53 S HA -0.125 4.345 4.470 -0.000 0.000 0.416 53 S C -0.378 174.108 174.600 -0.188 0.000 0.902 53 S CA 0.846 58.952 58.200 -0.157 0.000 1.283 53 S CB -1.658 61.487 63.200 -0.091 0.000 0.891 53 S HN 0.472 nan 8.310 nan 0.000 0.556 54 T N -1.361 113.031 114.554 -0.270 0.000 2.749 54 T HA 0.676 5.026 4.350 -0.000 0.000 0.310 54 T C -0.808 173.667 174.700 -0.375 0.000 1.496 54 T CA -0.987 60.959 62.100 -0.258 0.000 1.006 54 T CB 1.308 70.057 68.868 -0.198 0.000 1.457 54 T HN 0.224 nan 8.240 nan 0.000 0.497 55 I N 1.638 122.010 120.570 -0.328 0.000 2.464 55 I HA 0.380 4.550 4.170 -0.000 0.000 0.277 55 I C -0.611 175.290 176.117 -0.360 0.000 1.040 55 I CA -1.008 60.017 61.300 -0.457 0.000 1.153 55 I CB 1.570 39.355 38.000 -0.358 0.000 1.274 55 I HN 0.368 nan 8.210 nan 0.000 0.469 56 V N 5.556 125.231 119.914 -0.399 0.000 2.408 56 V HA 0.164 4.284 4.120 -0.000 0.000 0.267 56 V C 0.154 176.057 176.094 -0.319 0.000 1.047 56 V CA -0.189 61.938 62.300 -0.288 0.000 0.937 56 V CB 0.835 32.497 31.823 -0.267 0.000 0.999 56 V HN 0.765 nan 8.190 nan 0.000 0.472 57 C N 5.605 124.775 119.300 -0.216 0.000 2.358 57 C HA 0.738 5.197 4.460 -0.000 0.000 0.342 57 C C 0.341 175.214 174.990 -0.196 0.000 1.234 57 C CA -0.553 58.287 59.018 -0.297 0.000 1.969 57 C CB 0.936 28.517 27.740 -0.265 0.000 2.346 57 C HN 0.938 nan 8.230 nan 0.000 0.525 58 N N 0.031 118.565 118.700 -0.276 0.000 3.046 58 N HA 0.464 5.204 4.740 -0.000 0.000 0.243 58 N C -1.118 174.486 175.510 0.157 0.000 1.452 58 N CA -0.169 52.910 53.050 0.047 0.000 0.882 58 N CB 2.224 40.701 38.487 -0.016 0.000 1.425 58 N HN 0.780 nan 8.380 nan 0.000 0.517 59 S N 0.155 116.119 115.700 0.440 0.000 2.664 59 S HA 0.809 5.279 4.470 -0.000 0.000 0.304 59 S C -1.054 173.736 174.600 0.316 0.000 1.099 59 S CA -0.692 57.739 58.200 0.385 0.000 1.003 59 S CB 1.992 65.459 63.200 0.445 0.000 1.092 59 S HN 0.474 nan 8.310 nan 0.000 0.525 60 L N 1.359 122.624 121.223 0.070 0.000 2.406 60 L HA 0.553 4.892 4.340 -0.000 0.000 0.272 60 L C -1.440 175.341 176.870 -0.147 0.000 0.980 60 L CA -0.185 54.507 54.840 -0.247 0.000 0.831 60 L CB 1.749 43.455 42.059 -0.588 0.000 1.253 60 L HN 0.941 nan 8.230 nan 0.000 0.406 61 D N 4.277 124.591 120.400 -0.144 0.000 2.483 61 D HA 0.460 5.100 4.640 -0.000 0.000 0.281 61 D C 0.801 177.025 176.300 -0.126 0.000 1.174 61 D CA 0.753 54.707 54.000 -0.077 0.000 0.938 61 D CB 0.781 41.573 40.800 -0.012 0.000 1.002 61 D HN 0.886 nan 8.370 nan 0.000 0.501 62 G N 2.513 111.212 108.800 -0.167 0.000 4.886 62 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.305 62 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.305 62 G C 0.937 175.704 174.900 -0.223 0.000 1.483 62 G CA 0.713 45.713 45.100 -0.166 0.000 1.029 62 G HN 0.638 nan 8.290 nan 0.000 0.746 63 S N 0.767 116.347 115.700 -0.201 0.000 2.554 63 S HA 0.255 4.725 4.470 -0.000 0.000 0.227 63 S C 0.435 174.885 174.600 -0.250 0.000 1.050 63 S CA 0.630 58.703 58.200 -0.212 0.000 0.927 63 S CB 0.184 63.312 63.200 -0.120 0.000 0.859 63 S HN 1.048 nan 8.310 nan 0.000 0.494 64 N N 0.755 119.333 118.700 -0.204 0.000 2.408 64 N HA 0.308 5.048 4.740 -0.000 0.000 0.280 64 N C -1.363 174.062 175.510 -0.143 0.000 1.002 64 N CA -0.402 52.572 53.050 -0.127 0.000 0.907 64 N CB 1.007 39.474 38.487 -0.032 0.000 1.161 64 N HN 0.316 nan 8.380 nan 0.000 0.488 65 W N 0.935 122.218 121.300 -0.027 0.000 2.161 65 W HA 0.435 5.094 4.660 -0.000 0.000 0.344 65 W C 1.290 177.814 176.519 0.008 0.000 1.262 65 W CA -0.308 57.021 57.345 -0.028 0.000 1.270 65 W CB 0.734 30.162 29.460 -0.055 0.000 1.126 65 W HN 0.553 nan 8.180 nan 0.000 0.598 66 G N 0.327 109.333 108.800 0.342 0.000 2.532 66 G HA2 0.210 4.170 3.960 -0.000 0.000 0.291 66 G HA3 0.210 4.170 3.960 -0.000 0.000 0.291 66 G C -0.642 174.377 174.900 0.197 0.000 1.349 66 G CA -0.696 44.539 45.100 0.225 0.000 1.038 66 G HN 0.277 nan 8.290 nan 0.000 0.518 67 Q N 0.247 120.131 119.800 0.140 0.000 2.330 67 Q HA 0.056 4.396 4.340 -0.000 0.000 0.279 67 Q C 0.188 176.260 176.000 0.120 0.000 1.024 67 Q CA 0.291 56.155 55.803 0.101 0.000 0.900 67 Q CB 1.022 29.800 28.738 0.067 0.000 1.221 67 Q HN 0.668 nan 8.270 nan 0.000 0.396 68 E N 2.643 122.881 120.200 0.062 0.000 2.223 68 E HA 0.070 4.420 4.350 -0.000 0.000 0.282 68 E C -0.772 175.859 176.600 0.052 0.000 1.046 68 E CA -0.104 56.315 56.400 0.031 0.000 0.857 68 E CB 0.607 30.268 29.700 -0.065 0.000 1.055 68 E HN 0.361 nan 8.360 nan 0.000 0.409 69 Q N 3.571 123.434 119.800 0.106 0.000 2.274 69 Q HA 0.489 4.829 4.340 -0.000 0.000 0.260 69 Q C -0.608 175.417 176.000 0.041 0.000 0.974 69 Q CA -0.666 55.202 55.803 0.109 0.000 0.876 69 Q CB 2.135 31.008 28.738 0.225 0.000 1.297 69 Q HN 0.410 nan 8.270 nan 0.000 0.446 70 R N 1.145 121.658 120.500 0.020 0.000 2.628 70 R HA 0.384 4.724 4.340 -0.000 0.000 0.288 70 R C -1.269 175.031 176.300 0.000 0.000 0.980 70 R CA -0.747 55.338 56.100 -0.025 0.000 0.891 70 R CB 1.995 32.263 30.300 -0.053 0.000 1.188 70 R HN 0.459 nan 8.270 nan 0.000 0.450 71 E N 1.648 121.838 120.200 -0.017 0.000 2.216 71 E HA 0.143 4.493 4.350 -0.000 0.000 0.260 71 E C -1.088 175.502 176.600 -0.018 0.000 0.880 71 E CA -0.467 55.950 56.400 0.027 0.000 0.765 71 E CB 1.065 30.831 29.700 0.109 0.000 1.174 71 E HN 0.423 nan 8.360 nan 0.000 0.417 72 D N 4.244 124.637 120.400 -0.011 0.000 2.994 72 D HA 0.007 4.647 4.640 -0.000 0.000 0.240 72 D C -0.280 176.029 176.300 0.015 0.000 1.195 72 D CA 0.055 54.034 54.000 -0.036 0.000 0.957 72 D CB 0.029 40.807 40.800 -0.037 0.000 1.105 72 D HN 0.382 nan 8.370 nan 0.000 0.477 73 H N 0.984 119.988 119.070 -0.110 0.000 2.535 73 H HA 0.238 4.794 4.556 -0.000 0.000 0.232 73 H C -0.859 174.411 175.328 -0.097 0.000 1.405 73 H CA -0.460 55.519 56.048 -0.116 0.000 1.224 73 H CB -0.398 29.252 29.762 -0.187 0.000 1.763 73 H HN 0.113 nan 8.280 nan 0.000 0.529 74 L N 2.361 123.414 121.223 -0.284 0.000 2.389 74 L HA 0.206 4.546 4.340 -0.000 0.000 0.265 74 L C -0.341 176.266 176.870 -0.438 0.000 1.167 74 L CA -0.260 54.278 54.840 -0.503 0.000 1.045 74 L CB -0.262 41.474 42.059 -0.538 0.000 1.351 74 L HN 0.614 nan 8.230 nan 0.000 0.419 75 C N 4.076 123.130 119.300 -0.410 0.000 2.361 75 C HA 0.341 4.801 4.460 -0.000 0.000 0.336 75 C C -0.108 174.935 174.990 0.088 0.000 1.406 75 C CA -0.658 58.267 59.018 -0.156 0.000 1.763 75 C CB -1.843 25.820 27.740 -0.128 0.000 2.761 75 C HN 0.602 nan 8.230 nan 0.000 0.566 76 F N -1.673 118.334 119.950 0.096 0.000 2.668 76 F HA 0.811 5.338 4.527 -0.000 0.000 0.309 76 F C -0.437 175.530 175.800 0.279 0.000 1.117 76 F CA -0.823 57.276 58.000 0.166 0.000 0.951 76 F CB 0.593 39.706 39.000 0.188 0.000 1.323 76 F HN -0.150 nan 8.300 nan 0.000 0.451 77 S N 0.671 116.625 115.700 0.422 0.000 2.671 77 S HA 0.767 5.236 4.470 -0.000 0.000 0.299 77 S C -2.886 171.817 174.600 0.171 0.000 1.116 77 S CA -1.437 56.906 58.200 0.238 0.000 0.912 77 S CB 2.395 65.658 63.200 0.104 0.000 1.130 77 S HN 0.458 nan 8.310 nan 0.000 0.501 78 P HA 0.377 nan 4.420 nan 0.000 0.274 78 P C 0.720 178.008 177.300 -0.021 0.000 1.246 78 P CA 0.480 63.523 63.100 -0.096 0.000 0.795 78 P CB 0.354 31.900 31.700 -0.257 0.000 1.006 79 G N -0.363 108.426 108.800 -0.017 0.000 2.179 79 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.260 79 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.260 79 G C 0.104 175.006 174.900 0.003 0.000 0.977 79 G CA 0.380 45.472 45.100 -0.013 0.000 0.641 79 G HN 0.792 nan 8.290 nan 0.000 0.533 80 S N -0.839 114.878 115.700 0.030 0.000 2.536 80 S HA 0.710 5.180 4.470 -0.000 0.000 0.298 80 S C -0.632 173.980 174.600 0.020 0.000 1.083 80 S CA -0.316 57.902 58.200 0.031 0.000 0.995 80 S CB 2.745 65.983 63.200 0.063 0.000 1.058 80 S HN 0.564 nan 8.310 nan 0.000 0.488 81 E N 1.410 121.602 120.200 -0.014 0.000 2.134 81 E HA 0.539 4.889 4.350 -0.000 0.000 0.278 81 E C -0.291 176.281 176.600 -0.048 0.000 0.959 81 E CA -0.873 55.502 56.400 -0.041 0.000 0.783 81 E CB 1.092 30.753 29.700 -0.064 0.000 1.095 81 E HN 0.679 nan 8.360 nan 0.000 0.399 82 V N 1.418 121.292 119.914 -0.066 0.000 3.181 82 V HA 0.697 4.817 4.120 -0.000 0.000 0.314 82 V C -1.219 174.725 176.094 -0.251 0.000 1.173 82 V CA -0.918 61.261 62.300 -0.203 0.000 1.052 82 V CB 1.979 33.562 31.823 -0.400 0.000 1.123 82 V HN 0.689 nan 8.190 nan 0.000 0.454 83 K N 0.544 120.686 120.400 -0.431 0.000 2.482 83 K HA 0.564 4.884 4.320 -0.000 0.000 0.251 83 K C -2.107 174.153 176.600 -0.568 0.000 0.936 83 K CA -0.250 55.833 56.287 -0.341 0.000 0.791 83 K CB 2.020 34.438 32.500 -0.136 0.000 1.213 83 K HN 0.609 nan 8.250 nan 0.000 0.428 84 F N 0.620 120.519 119.950 -0.084 0.000 2.469 84 F HA 0.388 4.914 4.527 -0.000 0.000 0.332 84 F C 0.093 175.829 175.800 -0.107 0.000 1.103 84 F CA -0.602 57.302 58.000 -0.161 0.000 0.979 84 F CB 2.491 41.303 39.000 -0.314 0.000 1.137 84 F HN 0.384 nan 8.300 nan 0.000 0.463 85 T N 2.852 117.451 114.554 0.074 0.000 2.864 85 T HA 0.417 4.767 4.350 -0.000 0.000 0.310 85 T C -0.877 173.851 174.700 0.046 0.000 1.040 85 T CA -0.562 61.571 62.100 0.055 0.000 0.977 85 T CB 1.044 69.936 68.868 0.040 0.000 0.976 85 T HN 0.488 nan 8.240 nan 0.000 0.459 86 V N 3.749 123.687 119.914 0.040 0.000 2.398 86 V HA 0.799 4.918 4.120 -0.000 0.000 0.286 86 V C 0.002 176.179 176.094 0.139 0.000 1.026 86 V CA -0.267 62.069 62.300 0.060 0.000 0.868 86 V CB 1.412 33.224 31.823 -0.019 0.000 0.982 86 V HN 0.896 nan 8.190 nan 0.000 0.443 87 T N 6.615 121.274 114.554 0.175 0.000 2.770 87 T HA 0.480 4.829 4.350 -0.000 0.000 0.283 87 T C -0.708 174.160 174.700 0.281 0.000 0.988 87 T CA -0.512 61.700 62.100 0.187 0.000 0.957 87 T CB 0.639 69.573 68.868 0.110 0.000 0.930 87 T HN 0.713 nan 8.240 nan 0.000 0.443 88 F N 4.097 124.114 119.950 0.111 0.000 2.456 88 F HA 0.573 5.100 4.527 -0.001 0.000 0.358 88 F C -0.000 175.750 175.800 -0.083 0.000 1.095 88 F CA -1.135 56.880 58.000 0.026 0.000 1.216 88 F CB 0.428 39.474 39.000 0.077 0.000 1.125 88 F HN 0.736 nan 8.300 nan 0.000 0.549 89 E N 3.029 122.973 120.200 -0.427 0.000 2.290 89 E HA 0.187 4.537 4.350 -0.000 0.000 0.274 89 E C 0.404 176.632 176.600 -0.619 0.000 0.889 89 E CA -0.287 55.760 56.400 -0.588 0.000 0.760 89 E CB 1.955 31.505 29.700 -0.251 0.000 1.206 89 E HN 0.660 nan 8.360 nan 0.000 0.419 90 S N 2.388 117.719 115.700 -0.614 0.000 2.393 90 S HA -0.331 4.139 4.470 -0.000 0.000 0.234 90 S C 1.447 175.960 174.600 -0.145 0.000 1.064 90 S CA 2.229 60.257 58.200 -0.288 0.000 1.088 90 S CB -0.416 62.666 63.200 -0.197 0.000 0.939 90 S HN 0.783 nan 8.310 nan 0.000 0.448 91 D N 2.516 122.825 120.400 -0.152 0.000 2.183 91 D HA -0.031 4.609 4.640 -0.000 0.000 0.203 91 D C 0.752 176.995 176.300 -0.095 0.000 0.969 91 D CA 1.325 55.267 54.000 -0.097 0.000 0.842 91 D CB -0.270 40.484 40.800 -0.078 0.000 0.957 91 D HN 0.844 nan 8.370 nan 0.000 0.484 92 K N -2.125 118.186 120.400 -0.148 0.000 2.736 92 K HA 0.376 4.695 4.320 -0.000 0.000 0.290 92 K C -1.665 174.860 176.600 -0.126 0.000 1.033 92 K CA -0.911 55.317 56.287 -0.099 0.000 0.852 92 K CB 0.127 32.638 32.500 0.018 0.000 1.494 92 K HN -0.134 nan 8.250 nan 0.000 0.378 93 F N 0.838 120.922 119.950 0.223 0.000 2.422 93 F HA 0.512 5.039 4.527 -0.001 0.000 0.333 93 F C -0.290 175.605 175.800 0.157 0.000 1.095 93 F CA -0.727 57.407 58.000 0.224 0.000 1.038 93 F CB 1.708 40.859 39.000 0.253 0.000 1.156 93 F HN 0.299 nan 8.300 nan 0.000 0.483 94 K N 2.156 122.732 120.400 0.294 0.000 2.507 94 K HA 0.487 4.807 4.320 -0.000 0.000 0.253 94 K C -1.228 175.455 176.600 0.137 0.000 0.969 94 K CA -0.339 56.054 56.287 0.178 0.000 0.908 94 K CB 1.635 34.198 32.500 0.105 0.000 1.127 94 K HN 0.358 nan 8.250 nan 0.000 0.437 95 V N 3.194 123.173 119.914 0.108 0.000 2.461 95 V HA 0.255 4.375 4.120 -0.000 0.000 0.275 95 V C 0.125 176.251 176.094 0.054 0.000 1.047 95 V CA -0.605 61.709 62.300 0.023 0.000 0.955 95 V CB 1.096 32.863 31.823 -0.093 0.000 0.988 95 V HN 0.541 nan 8.190 nan 0.000 0.471 96 K N 5.679 126.112 120.400 0.055 0.000 2.281 96 K HA 0.490 4.810 4.320 -0.000 0.000 0.272 96 K C -0.504 176.164 176.600 0.112 0.000 1.048 96 K CA -0.561 55.771 56.287 0.074 0.000 0.898 96 K CB 0.654 33.183 32.500 0.048 0.000 1.128 96 K HN 0.603 nan 8.250 nan 0.000 0.460 97 L N 6.067 127.403 121.223 0.189 0.000 2.473 97 L HA 0.109 4.449 4.340 -0.000 0.000 0.268 97 L C -0.990 175.908 176.870 0.047 0.000 1.215 97 L CA -1.406 53.572 54.840 0.230 0.000 0.823 97 L CB 0.469 42.754 42.059 0.376 0.000 1.099 97 L HN 0.608 nan 8.230 nan 0.000 0.483 98 P HA -0.177 nan 4.420 nan 0.000 0.221 98 P C 0.417 177.715 177.300 -0.005 0.000 1.145 98 P CA 1.308 64.299 63.100 -0.182 0.000 0.795 98 P CB -0.099 31.377 31.700 -0.375 0.000 0.775 99 D N -2.388 118.072 120.400 0.101 0.000 2.325 99 D HA 0.234 4.873 4.640 -0.000 0.000 0.225 99 D C 1.414 177.816 176.300 0.171 0.000 1.096 99 D CA 0.311 54.397 54.000 0.142 0.000 0.844 99 D CB -0.371 40.538 40.800 0.183 0.000 0.925 99 D HN 0.186 nan 8.370 nan 0.000 0.513 100 G N 0.316 109.207 108.800 0.151 0.000 2.258 100 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.233 100 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.233 100 G C 0.135 175.155 174.900 0.201 0.000 1.006 100 G CA 0.103 45.290 45.100 0.145 0.000 0.620 100 G HN 0.636 nan 8.290 nan 0.000 0.511 101 H N 2.238 121.433 119.070 0.209 0.000 2.899 101 H HA 0.380 4.935 4.556 -0.000 0.000 0.303 101 H C 0.050 175.497 175.328 0.199 0.000 1.042 101 H CA 0.556 56.737 56.048 0.222 0.000 1.479 101 H CB 0.672 30.665 29.762 0.384 0.000 1.493 101 H HN 0.456 nan 8.280 nan 0.000 0.534 102 E N 6.078 126.104 120.200 -0.290 0.000 2.331 102 E HA 0.194 4.544 4.350 -0.000 0.000 0.272 102 E C -1.021 175.368 176.600 -0.352 0.000 1.036 102 E CA -0.445 55.831 56.400 -0.207 0.000 0.864 102 E CB 0.946 30.582 29.700 -0.106 0.000 1.035 102 E HN 0.611 nan 8.360 nan 0.000 0.408 103 L N 1.869 123.054 121.223 -0.065 0.000 2.279 103 L HA 0.555 4.895 4.340 -0.000 0.000 0.262 103 L C -0.165 176.768 176.870 0.106 0.000 1.019 103 L CA -0.841 54.031 54.840 0.053 0.000 0.823 103 L CB 2.270 44.445 42.059 0.193 0.000 1.358 103 L HN 0.712 nan 8.230 nan 0.000 0.432 104 T N -1.520 113.133 114.554 0.165 0.000 3.071 104 T HA 0.532 4.882 4.350 -0.000 0.000 0.311 104 T C -1.178 173.694 174.700 0.288 0.000 1.042 104 T CA -0.474 61.745 62.100 0.199 0.000 1.028 104 T CB 1.324 70.261 68.868 0.116 0.000 1.068 104 T HN 0.303 nan 8.240 nan 0.000 0.451 105 F N 4.922 125.002 119.950 0.216 0.000 2.520 105 F HA 0.712 5.239 4.527 -0.000 0.000 0.322 105 F C -2.557 173.448 175.800 0.341 0.000 1.103 105 F CA -2.336 55.807 58.000 0.239 0.000 0.926 105 F CB 2.415 41.534 39.000 0.198 0.000 1.154 105 F HN 0.393 nan 8.300 nan 0.000 0.453 106 P HA 0.065 nan 4.420 nan 0.000 0.278 106 P C -1.178 176.149 177.300 0.044 0.000 1.238 106 P CA -0.286 62.700 63.100 -0.188 0.000 0.794 106 P CB 0.947 32.465 31.700 -0.303 0.000 0.955 107 N N 2.249 121.010 118.700 0.101 0.000 3.298 107 N HA 0.042 4.782 4.740 -0.000 0.000 0.292 107 N C 1.081 176.668 175.510 0.129 0.000 1.271 107 N CA -0.345 52.833 53.050 0.213 0.000 1.184 107 N CB -0.038 38.472 38.487 0.038 0.000 1.452 107 N HN 0.225 nan 8.380 nan 0.000 0.534 108 R N 0.213 120.781 120.500 0.112 0.000 2.139 108 R HA -0.123 4.217 4.340 -0.000 0.000 0.243 108 R C 1.531 177.857 176.300 0.044 0.000 1.145 108 R CA 1.207 57.340 56.100 0.054 0.000 0.976 108 R CB -0.036 30.301 30.300 0.063 0.000 0.866 108 R HN 0.497 nan 8.270 nan 0.000 0.449 109 L N -0.237 121.034 121.223 0.080 0.000 2.610 109 L HA 0.145 4.485 4.340 -0.000 0.000 0.232 109 L C 1.179 177.840 176.870 -0.349 0.000 1.149 109 L CA 0.477 55.265 54.840 -0.086 0.000 0.872 109 L CB -0.436 41.665 42.059 0.070 0.000 0.992 109 L HN 0.479 nan 8.230 nan 0.000 0.447 110 G N 0.337 109.056 108.800 -0.135 0.000 2.203 110 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.263 110 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.263 110 G C -0.026 174.826 174.900 -0.080 0.000 1.012 110 G CA 0.171 45.208 45.100 -0.106 0.000 0.749 110 G HN 0.581 nan 8.290 nan 0.000 0.512 111 H N 0.600 119.763 119.070 0.154 0.000 2.800 111 H HA 0.420 4.975 4.556 -0.000 0.000 0.291 111 H C 1.427 176.953 175.328 0.330 0.000 1.076 111 H CA 0.275 56.434 56.048 0.184 0.000 1.452 111 H CB 0.968 30.810 29.762 0.134 0.000 1.461 111 H HN 0.262 nan 8.280 nan 0.000 0.488 112 S N 2.988 118.934 115.700 0.409 0.000 2.763 112 S HA 0.021 4.490 4.470 -0.000 0.000 0.237 112 S C 0.210 175.153 174.600 0.573 0.000 0.966 112 S CA -0.334 58.108 58.200 0.403 0.000 1.017 112 S CB -0.295 63.013 63.200 0.180 0.000 0.780 112 S HN 0.747 nan 8.310 nan 0.000 0.476 113 H N -0.094 119.261 119.070 0.475 0.000 3.163 113 H HA 0.326 4.882 4.556 -0.000 0.000 0.322 113 H C -1.707 173.666 175.328 0.075 0.000 1.047 113 H CA -0.568 55.678 56.048 0.331 0.000 1.418 113 H CB 0.720 30.598 29.762 0.193 0.000 2.016 113 H HN 0.183 nan 8.280 nan 0.000 0.454 114 L N 3.215 124.123 121.223 -0.525 0.000 2.375 114 L HA 0.365 4.705 4.340 -0.000 0.000 0.268 114 L C 0.910 177.467 176.870 -0.522 0.000 1.058 114 L CA -0.095 54.453 54.840 -0.486 0.000 0.803 114 L CB 1.845 43.624 42.059 -0.466 0.000 1.212 114 L HN 0.750 nan 8.230 nan 0.000 0.451 115 S N -0.678 114.871 115.700 -0.251 0.000 2.551 115 S HA 0.102 4.572 4.470 -0.000 0.000 0.276 115 S C -0.488 174.119 174.600 0.012 0.000 1.051 115 S CA -0.380 57.749 58.200 -0.117 0.000 1.377 115 S CB 0.081 63.262 63.200 -0.033 0.000 1.208 115 S HN 0.520 nan 8.310 nan 0.000 0.656 116 Y N 1.586 121.800 120.300 -0.142 0.000 2.462 116 Y HA 0.791 5.341 4.550 -0.000 0.000 0.346 116 Y C -1.329 174.490 175.900 -0.136 0.000 0.976 116 Y CA -1.108 56.921 58.100 -0.117 0.000 1.044 116 Y CB 1.542 39.942 38.460 -0.101 0.000 1.230 116 Y HN 0.327 nan 8.280 nan 0.000 0.455 117 L N 5.368 126.167 121.223 -0.707 0.000 2.445 117 L HA 0.747 5.087 4.340 -0.000 0.000 0.262 117 L C -1.690 174.706 176.870 -0.789 0.000 0.974 117 L CA -0.425 54.070 54.840 -0.575 0.000 0.822 117 L CB 2.157 43.955 42.059 -0.435 0.000 1.339 117 L HN 0.873 nan 8.230 nan 0.000 0.409 118 S N 2.674 118.078 115.700 -0.494 0.000 2.566 118 S HA 0.565 5.035 4.470 -0.000 0.000 0.273 118 S C -1.177 173.357 174.600 -0.109 0.000 1.157 118 S CA -0.698 57.304 58.200 -0.329 0.000 0.938 118 S CB 1.749 64.782 63.200 -0.279 0.000 1.087 118 S HN 0.291 nan 8.310 nan 0.000 0.474 119 V N 3.899 123.787 119.914 -0.044 0.000 2.318 119 V HA 0.469 4.589 4.120 -0.000 0.000 0.271 119 V C 0.238 176.394 176.094 0.104 0.000 1.030 119 V CA -0.376 61.967 62.300 0.072 0.000 0.844 119 V CB 0.348 32.255 31.823 0.141 0.000 1.015 119 V HN 0.846 nan 8.190 nan 0.000 0.460 120 R N 2.886 123.464 120.500 0.129 0.000 2.720 120 R HA 0.829 5.169 4.340 -0.000 0.000 0.272 120 R C 0.615 177.031 176.300 0.193 0.000 0.991 120 R CA 0.178 56.361 56.100 0.139 0.000 1.010 120 R CB 1.795 32.175 30.300 0.134 0.000 1.141 120 R HN 0.974 nan 8.270 nan 0.000 0.494 121 G N 0.113 109.017 108.800 0.174 0.000 2.698 121 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.225 121 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.225 121 G C 0.254 175.294 174.900 0.234 0.000 1.345 121 G CA -0.549 44.680 45.100 0.215 0.000 0.871 121 G HN 0.829 nan 8.290 nan 0.000 0.540 122 G N -0.564 108.402 108.800 0.276 0.000 3.356 122 G HA2 0.467 4.427 3.960 -0.000 0.000 0.239 122 G HA3 0.467 4.427 3.960 -0.000 0.000 0.239 122 G C -0.152 174.857 174.900 0.182 0.000 1.252 122 G CA 0.786 46.012 45.100 0.211 0.000 1.611 122 G HN 1.136 nan 8.290 nan 0.000 0.580 123 F N 0.951 120.861 119.950 -0.068 0.000 2.520 123 F HA 0.493 5.020 4.527 0.000 0.000 0.322 123 F C -0.863 174.858 175.800 -0.132 0.000 1.103 123 F CA -1.742 56.087 58.000 -0.285 0.000 0.926 123 F CB 1.826 40.474 39.000 -0.585 0.000 1.154 123 F HN -0.005 nan 8.300 nan 0.000 0.453 124 N N 7.458 125.757 118.700 -0.669 0.000 2.573 124 N HA 0.254 4.993 4.740 -0.000 0.000 0.262 124 N C -1.127 173.976 175.510 -0.678 0.000 1.029 124 N CA -0.484 52.295 53.050 -0.451 0.000 0.882 124 N CB 1.783 40.106 38.487 -0.272 0.000 1.204 124 N HN 0.691 nan 8.380 nan 0.000 0.519 125 M N -0.411 118.884 119.600 -0.507 0.000 2.146 125 M HA 0.295 4.774 4.480 -0.000 0.000 0.352 125 M C 1.158 177.377 176.300 -0.134 0.000 1.343 125 M CA -0.233 54.862 55.300 -0.342 0.000 1.115 125 M CB 0.935 33.545 32.600 0.016 0.000 1.657 125 M HN 0.270 nan 8.290 nan 0.000 0.471 126 S N 1.702 117.325 115.700 -0.129 0.000 2.461 126 S HA 0.117 4.586 4.470 -0.000 0.000 0.228 126 S C 0.553 175.152 174.600 -0.002 0.000 1.005 126 S CA 0.290 58.452 58.200 -0.064 0.000 0.942 126 S CB -0.464 62.688 63.200 -0.081 0.000 0.776 126 S HN 0.986 nan 8.310 nan 0.000 0.514 127 S N 0.218 115.946 115.700 0.047 0.000 2.565 127 S HA 0.653 5.122 4.470 -0.000 0.000 0.274 127 S C -1.140 173.570 174.600 0.184 0.000 1.144 127 S CA -1.217 57.025 58.200 0.070 0.000 0.849 127 S CB 0.740 63.934 63.200 -0.010 0.000 1.103 127 S HN 0.767 nan 8.310 nan 0.000 0.455 128 F N -0.302 119.654 119.950 0.010 0.000 2.578 128 F HA 0.902 5.429 4.527 -0.000 0.000 0.311 128 F C -0.876 174.933 175.800 0.015 0.000 1.094 128 F CA -0.837 57.176 58.000 0.022 0.000 0.923 128 F CB 1.788 40.802 39.000 0.024 0.000 1.230 128 F HN 0.702 nan 8.300 nan 0.000 0.450 129 K N 4.715 125.164 120.400 0.081 0.000 2.507 129 K HA 0.435 4.754 4.320 -0.000 0.000 0.252 129 K C -2.126 174.528 176.600 0.089 0.000 0.943 129 K CA -0.482 55.794 56.287 -0.018 0.000 0.808 129 K CB 2.035 34.527 32.500 -0.014 0.000 1.142 129 K HN 1.027 nan 8.250 nan 0.000 0.426 130 L N 4.855 126.125 121.223 0.077 0.000 2.270 130 L HA 0.290 4.630 4.340 -0.000 0.000 0.286 130 L C -0.286 176.628 176.870 0.074 0.000 1.059 130 L CA -0.578 54.332 54.840 0.117 0.000 0.839 130 L CB 0.584 42.734 42.059 0.153 0.000 1.221 130 L HN 0.427 nan 8.230 nan 0.000 0.431 131 K N 2.525 122.968 120.400 0.072 0.000 2.126 131 K HA 0.286 4.606 4.320 -0.000 0.000 0.257 131 K C -0.061 176.575 176.600 0.060 0.000 1.007 131 K CA -0.415 55.904 56.287 0.053 0.000 0.928 131 K CB 0.960 33.488 32.500 0.046 0.000 1.013 131 K HN 0.413 nan 8.250 nan 0.000 0.473 132 E N 0.000 120.228 120.200 0.046 0.000 2.725 132 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 132 E CA 0.000 56.427 56.400 0.045 0.000 0.976 132 E CB 0.000 29.721 29.700 0.034 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440