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 3gxa_1_A DATA FIRST_RESID 43 DATA SEQUENCE KEIVFGTTVG DFGDMVKEQI QPELEKKGYT VKLVEFTDYV RPNLALAEGE DATA SEQUENCE LDINVFQHKP YLDDFKKEHN LDITEVFQVP TAPLGLYPGK LKSLEEVKDG DATA SEQUENCE STVSAPNDPS NFARVLVMLD ELGWIKLKDG INPLTASKAD IAENLKNIKI DATA SEQUENCE VELEAAQLPR SRADVDFAVV NGNYAISSGM KLTEALFQEP SFAYVNWSAV DATA SEQUENCE KTADKDSQWL KDVTEAYNSD AFKAYAHKRF EGYKSPAAW 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 43 K HA 0.000 nan 4.320 nan 0.000 0.191 43 K C 0.000 176.710 176.600 0.183 0.000 0.988 43 K CA 0.000 56.375 56.287 0.146 0.000 0.838 43 K CB 0.000 32.647 32.500 0.246 0.000 1.064 44 E N 2.185 122.420 120.200 0.060 0.000 2.156 44 E HA 0.645 4.991 4.350 -0.007 0.000 0.279 44 E C -0.836 175.699 176.600 -0.110 0.000 0.965 44 E CA -0.699 55.715 56.400 0.023 0.000 0.789 44 E CB 0.743 30.444 29.700 0.003 0.000 1.098 44 E HN 0.525 nan 8.360 nan 0.000 0.397 45 I N 4.755 125.262 120.570 -0.105 0.000 2.321 45 I HA 0.204 4.370 4.170 -0.007 0.000 0.291 45 I C -0.622 175.428 176.117 -0.112 0.000 0.998 45 I CA -1.028 60.092 61.300 -0.300 0.000 1.227 45 I CB 1.679 39.523 38.000 -0.260 0.000 1.368 45 I HN 0.325 nan 8.210 nan 0.000 0.466 46 V N 7.173 126.952 119.914 -0.225 0.000 2.333 46 V HA 0.307 4.423 4.120 -0.007 0.000 0.274 46 V C -0.222 175.835 176.094 -0.061 0.000 1.028 46 V CA -0.390 61.877 62.300 -0.055 0.000 0.851 46 V CB 0.507 32.289 31.823 -0.068 0.000 1.000 46 V HN 0.355 nan 8.190 nan 0.000 0.456 47 F N 2.572 122.527 119.950 0.008 0.000 2.399 47 F HA 0.721 5.244 4.527 -0.007 0.000 0.334 47 F C 0.932 176.798 175.800 0.109 0.000 1.097 47 F CA -0.311 57.732 58.000 0.072 0.000 1.076 47 F CB 1.796 40.863 39.000 0.112 0.000 1.162 47 F HN 0.523 nan 8.300 nan 0.000 0.495 48 G N 1.153 110.143 108.800 0.317 0.000 2.557 48 G HA2 0.586 4.541 3.960 -0.007 0.000 0.310 48 G HA3 0.586 4.541 3.960 -0.007 0.000 0.310 48 G C -1.030 174.084 174.900 0.358 0.000 1.328 48 G CA -0.573 44.757 45.100 0.384 0.000 0.945 48 G HN 0.734 nan 8.290 nan 0.000 0.494 49 T N -1.313 113.474 114.554 0.389 0.000 2.841 49 T HA 0.757 5.103 4.350 -0.007 0.000 0.296 49 T C 0.369 175.280 174.700 0.352 0.000 1.166 49 T CA -0.479 61.836 62.100 0.357 0.000 1.007 49 T CB 1.456 70.548 68.868 0.374 0.000 1.253 49 T HN 0.722 nan 8.240 nan 0.000 0.511 50 T N 0.131 114.902 114.554 0.362 0.000 2.868 50 T HA 0.531 4.877 4.350 -0.007 0.000 0.292 50 T C 0.715 175.541 174.700 0.210 0.000 1.028 50 T CA -0.815 61.450 62.100 0.276 0.000 1.059 50 T CB 0.393 69.428 68.868 0.278 0.000 0.991 50 T HN 0.696 nan 8.240 nan 0.000 0.531 51 V N 2.208 122.203 119.914 0.134 0.000 2.999 51 V HA 0.511 4.627 4.120 -0.007 0.000 0.307 51 V C 1.520 177.662 176.094 0.080 0.000 1.084 51 V CA 0.882 63.240 62.300 0.097 0.000 1.155 51 V CB -0.382 31.487 31.823 0.078 0.000 0.975 51 V HN 1.536 nan 8.190 nan 0.000 0.490 52 G N 3.362 112.212 108.800 0.083 0.000 2.464 52 G HA2 -0.206 3.749 3.960 -0.007 0.000 0.216 52 G HA3 -0.206 3.749 3.960 -0.007 0.000 0.216 52 G C 0.313 175.270 174.900 0.095 0.000 1.186 52 G CA 0.528 45.670 45.100 0.070 0.000 1.010 52 G HN 0.939 nan 8.290 nan 0.000 0.585 53 D N 0.144 120.566 120.400 0.036 0.000 2.126 53 D HA -0.118 4.518 4.640 -0.007 0.000 0.190 53 D C 2.100 178.426 176.300 0.043 0.000 1.001 53 D CA 2.589 56.612 54.000 0.039 0.000 0.841 53 D CB -0.558 40.179 40.800 -0.105 0.000 0.949 53 D HN 0.325 nan 8.370 nan 0.000 0.446 54 F N 1.151 121.174 119.950 0.122 0.000 2.216 54 F HA 0.165 4.688 4.527 -0.008 0.000 0.300 54 F C 2.799 178.717 175.800 0.198 0.000 1.085 54 F CA 0.987 59.083 58.000 0.161 0.000 1.326 54 F CB -1.033 38.067 39.000 0.166 0.000 1.027 54 F HN 0.197 nan 8.300 nan 0.000 0.497 55 G N -0.549 108.449 108.800 0.330 0.000 2.403 55 G HA2 -0.164 3.791 3.960 -0.007 0.000 0.216 55 G HA3 -0.164 3.791 3.960 -0.007 0.000 0.216 55 G C 1.402 176.423 174.900 0.202 0.000 1.154 55 G CA 0.694 45.932 45.100 0.231 0.000 0.784 55 G HN 0.210 nan 8.290 nan 0.000 0.538 56 D N 0.751 121.297 120.400 0.244 0.000 2.117 56 D HA -0.088 4.548 4.640 -0.007 0.000 0.197 56 D C 2.593 179.098 176.300 0.342 0.000 0.987 56 D CA 0.723 54.886 54.000 0.272 0.000 0.829 56 D CB -0.273 40.730 40.800 0.339 0.000 0.961 56 D HN 0.293 nan 8.370 nan 0.000 0.460 57 M N 0.328 120.205 119.600 0.461 0.000 2.106 57 M HA -0.174 4.302 4.480 -0.007 0.000 0.259 57 M C 2.357 178.763 176.300 0.178 0.000 1.068 57 M CA 1.111 56.724 55.300 0.522 0.000 1.100 57 M CB -0.270 32.706 32.600 0.627 0.000 1.351 57 M HN -0.090 nan 8.290 nan 0.000 0.404 58 V N 0.435 120.398 119.914 0.082 0.000 2.261 58 V HA -0.270 3.846 4.120 -0.007 0.000 0.246 58 V C 2.190 178.199 176.094 -0.142 0.000 1.047 58 V CA 1.888 64.087 62.300 -0.167 0.000 1.015 58 V CB -0.716 30.934 31.823 -0.289 0.000 0.642 58 V HN 0.450 nan 8.190 nan 0.000 0.446 59 K N -0.158 120.215 120.400 -0.043 0.000 2.097 59 K HA -0.154 4.161 4.320 -0.007 0.000 0.205 59 K C 2.073 178.651 176.600 -0.036 0.000 1.050 59 K CA 1.564 57.831 56.287 -0.033 0.000 0.938 59 K CB -0.130 32.376 32.500 0.010 0.000 0.718 59 K HN 0.571 nan 8.250 nan 0.000 0.442 60 E N -0.238 119.952 120.200 -0.017 0.000 2.250 60 E HA -0.130 4.216 4.350 -0.007 0.000 0.192 60 E C 1.802 178.273 176.600 -0.215 0.000 0.986 60 E CA 0.724 57.093 56.400 -0.053 0.000 0.849 60 E CB 0.332 30.073 29.700 0.068 0.000 0.797 60 E HN 0.142 nan 8.360 nan 0.000 0.482 61 Q N -0.490 119.128 119.800 -0.302 0.000 2.462 61 Q HA 0.077 4.413 4.340 -0.007 0.000 0.194 61 Q C 1.801 177.652 176.000 -0.247 0.000 0.694 61 Q CA 0.018 55.588 55.803 -0.390 0.000 0.873 61 Q CB -0.046 28.207 28.738 -0.808 0.000 1.261 61 Q HN -0.002 nan 8.270 nan 0.000 0.531 62 I N 1.769 122.170 120.570 -0.282 0.000 2.118 62 I HA -0.309 3.857 4.170 -0.007 0.000 0.241 62 I C 2.380 178.371 176.117 -0.210 0.000 1.070 62 I CA 2.032 63.133 61.300 -0.331 0.000 1.327 62 I CB -1.297 36.383 38.000 -0.533 0.000 1.034 62 I HN 0.535 nan 8.210 nan 0.000 0.405 63 Q N 0.750 120.425 119.800 -0.208 0.000 2.002 63 Q HA -0.189 4.146 4.340 -0.007 0.000 0.204 63 Q C -0.442 175.527 176.000 -0.051 0.000 0.988 63 Q CA 2.543 58.273 55.803 -0.123 0.000 0.843 63 Q CB -0.790 27.878 28.738 -0.116 0.000 0.908 63 Q HN 0.295 nan 8.270 nan 0.000 0.420 64 P HA -0.165 nan 4.420 nan 0.000 0.216 64 P C 0.675 177.966 177.300 -0.016 0.000 1.150 64 P CA 1.260 64.340 63.100 -0.034 0.000 0.837 64 P CB -0.083 31.586 31.700 -0.051 0.000 0.786 65 E N -0.357 119.822 120.200 -0.036 0.000 2.051 65 E HA -0.119 4.227 4.350 -0.007 0.000 0.192 65 E C 2.109 178.738 176.600 0.049 0.000 0.991 65 E CA 1.074 57.469 56.400 -0.009 0.000 0.799 65 E CB -0.845 28.832 29.700 -0.039 0.000 0.748 65 E HN 0.327 nan 8.360 nan 0.000 0.449 66 L N 0.801 122.066 121.223 0.071 0.000 2.217 66 L HA -0.123 4.213 4.340 -0.007 0.000 0.211 66 L C 2.236 179.252 176.870 0.244 0.000 1.107 66 L CA 0.842 55.800 54.840 0.197 0.000 0.783 66 L CB -0.295 41.870 42.059 0.177 0.000 0.919 66 L HN 0.077 nan 8.230 nan 0.000 0.442 67 E N 0.753 121.034 120.200 0.135 0.000 2.204 67 E HA -0.196 4.149 4.350 -0.007 0.000 0.194 67 E C 1.587 178.228 176.600 0.067 0.000 0.989 67 E CA 0.864 57.326 56.400 0.104 0.000 0.824 67 E CB 0.038 29.773 29.700 0.057 0.000 0.756 67 E HN 0.541 nan 8.360 nan 0.000 0.477 68 K N 0.667 121.102 120.400 0.058 0.000 2.505 68 K HA 0.057 4.373 4.320 -0.007 0.000 0.192 68 K C 1.105 177.724 176.600 0.031 0.000 1.025 68 K CA 0.416 56.722 56.287 0.033 0.000 1.086 68 K CB 0.282 32.796 32.500 0.023 0.000 0.840 68 K HN -0.081 nan 8.250 nan 0.000 0.514 69 K N 0.124 120.556 120.400 0.053 0.000 2.374 69 K HA 0.113 4.429 4.320 -0.007 0.000 0.202 69 K C 0.501 177.010 176.600 -0.152 0.000 1.040 69 K CA 0.411 56.702 56.287 0.007 0.000 1.085 69 K CB 1.084 33.663 32.500 0.131 0.000 0.873 69 K HN 0.436 nan 8.250 nan 0.000 0.539 70 G N 0.783 109.522 108.800 -0.102 0.000 2.213 70 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.226 70 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.226 70 G C -0.172 174.644 174.900 -0.141 0.000 0.992 70 G CA -0.357 44.649 45.100 -0.158 0.000 0.632 70 G HN 0.168 nan 8.290 nan 0.000 0.511 71 Y N 2.200 122.533 120.300 0.054 0.000 2.379 71 Y HA 0.493 5.038 4.550 -0.008 0.000 0.337 71 Y C 1.328 177.255 175.900 0.045 0.000 1.238 71 Y CA 0.571 58.707 58.100 0.060 0.000 1.405 71 Y CB 0.910 39.428 38.460 0.095 0.000 1.310 71 Y HN 0.253 nan 8.280 nan 0.000 0.569 72 T N -0.586 114.103 114.554 0.224 0.000 2.829 72 T HA 0.758 5.104 4.350 -0.007 0.000 0.280 72 T C -0.858 173.921 174.700 0.132 0.000 0.999 72 T CA -0.846 61.331 62.100 0.129 0.000 0.983 72 T CB 1.241 70.156 68.868 0.079 0.000 0.968 72 T HN 0.350 nan 8.240 nan 0.000 0.446 73 V N 2.390 122.368 119.914 0.106 0.000 2.715 73 V HA 0.681 4.796 4.120 -0.007 0.000 0.310 73 V C -0.174 175.973 176.094 0.089 0.000 1.054 73 V CA -0.940 61.433 62.300 0.121 0.000 0.928 73 V CB 2.002 33.888 31.823 0.105 0.000 1.007 73 V HN 1.020 nan 8.190 nan 0.000 0.437 74 K N 3.262 123.733 120.400 0.120 0.000 2.397 74 K HA 0.703 5.018 4.320 -0.007 0.000 0.253 74 K C -1.962 174.718 176.600 0.132 0.000 0.932 74 K CA -0.712 55.625 56.287 0.084 0.000 0.795 74 K CB 2.055 34.586 32.500 0.052 0.000 1.159 74 K HN 0.508 nan 8.250 nan 0.000 0.424 75 L N 4.677 125.949 121.223 0.081 0.000 2.341 75 L HA 0.499 4.834 4.340 -0.007 0.000 0.278 75 L C -1.632 175.259 176.870 0.035 0.000 1.005 75 L CA -0.526 54.372 54.840 0.096 0.000 0.818 75 L CB 1.903 43.991 42.059 0.049 0.000 1.259 75 L HN 0.389 nan 8.230 nan 0.000 0.418 76 V N 4.799 124.732 119.914 0.031 0.000 2.444 76 V HA 0.494 4.610 4.120 -0.007 0.000 0.294 76 V C -0.338 175.610 176.094 -0.242 0.000 1.022 76 V CA -0.692 61.522 62.300 -0.144 0.000 0.850 76 V CB 1.547 33.275 31.823 -0.158 0.000 0.992 76 V HN 0.756 nan 8.190 nan 0.000 0.426 77 E N 3.913 123.919 120.200 -0.324 0.000 2.204 77 E HA 0.610 4.956 4.350 -0.007 0.000 0.276 77 E C -1.550 174.758 176.600 -0.487 0.000 0.974 77 E CA -0.441 55.821 56.400 -0.230 0.000 0.815 77 E CB 2.262 31.927 29.700 -0.060 0.000 1.119 77 E HN 0.492 nan 8.360 nan 0.000 0.393 78 F N 0.022 119.965 119.950 -0.011 0.000 2.532 78 F HA 0.161 4.683 4.527 -0.008 0.000 0.321 78 F C 1.553 177.355 175.800 0.004 0.000 1.089 78 F CA -0.693 57.286 58.000 -0.036 0.000 0.926 78 F CB 1.896 40.819 39.000 -0.127 0.000 1.168 78 F HN 0.424 nan 8.300 nan 0.000 0.459 79 T N -3.236 111.428 114.554 0.184 0.000 3.067 79 T HA 0.012 4.357 4.350 -0.007 0.000 0.257 79 T C 0.211 175.025 174.700 0.190 0.000 1.105 79 T CA 0.348 62.550 62.100 0.169 0.000 1.104 79 T CB -0.322 68.611 68.868 0.108 0.000 0.925 79 T HN 0.613 nan 8.240 nan 0.000 0.498 80 D N -0.467 120.025 120.400 0.154 0.000 2.449 80 D HA 0.133 4.768 4.640 -0.007 0.000 0.250 80 D C -0.128 176.238 176.300 0.110 0.000 1.050 80 D CA -0.923 53.130 54.000 0.089 0.000 1.024 80 D CB 0.973 41.820 40.800 0.078 0.000 1.218 80 D HN 0.011 nan 8.370 nan 0.000 0.566 81 Y N -0.520 119.833 120.300 0.089 0.000 2.497 81 Y HA 0.095 4.641 4.550 -0.007 0.000 0.265 81 Y C 2.209 178.118 175.900 0.014 0.000 1.111 81 Y CA -0.164 57.963 58.100 0.045 0.000 1.288 81 Y CB -0.233 38.267 38.460 0.067 0.000 1.082 81 Y HN 0.198 nan 8.280 nan 0.000 0.536 82 V N -0.200 119.839 119.914 0.209 0.000 2.407 82 V HA -0.181 3.934 4.120 -0.007 0.000 0.245 82 V C 2.248 178.298 176.094 -0.073 0.000 1.041 82 V CA 1.537 63.959 62.300 0.203 0.000 1.040 82 V CB -0.352 31.639 31.823 0.279 0.000 0.671 82 V HN 0.209 nan 8.190 nan 0.000 0.455 83 R N -0.042 120.334 120.500 -0.206 0.000 2.090 83 R HA -0.071 4.265 4.340 -0.007 0.000 0.228 83 R C -0.020 175.850 176.300 -0.715 0.000 1.110 83 R CA 1.370 57.261 56.100 -0.348 0.000 0.973 83 R CB -1.507 28.671 30.300 -0.204 0.000 0.869 83 R HN 0.450 nan 8.270 nan 0.000 0.440 84 P HA -0.175 nan 4.420 nan 0.000 0.215 84 P C 0.503 177.466 177.300 -0.563 0.000 1.163 84 P CA 1.369 63.738 63.100 -1.219 0.000 0.894 84 P CB -0.045 30.622 31.700 -1.721 0.000 0.791 85 N N -1.022 117.410 118.700 -0.446 0.000 2.244 85 N HA -0.071 4.665 4.740 -0.007 0.000 0.183 85 N C 1.743 177.181 175.510 -0.120 0.000 1.016 85 N CA 0.950 53.847 53.050 -0.255 0.000 0.866 85 N CB -0.726 37.482 38.487 -0.466 0.000 0.980 85 N HN 0.202 nan 8.380 nan 0.000 0.430 86 L N 0.473 121.621 121.223 -0.126 0.000 2.056 86 L HA -0.058 4.278 4.340 -0.007 0.000 0.207 86 L C 2.412 179.256 176.870 -0.043 0.000 1.078 86 L CA 0.976 55.808 54.840 -0.015 0.000 0.749 86 L CB -0.467 41.588 42.059 -0.006 0.000 0.901 86 L HN 0.093 nan 8.230 nan 0.000 0.433 87 A N -0.064 122.691 122.820 -0.109 0.000 1.902 87 A HA -0.190 4.125 4.320 -0.007 0.000 0.217 87 A C 2.304 179.872 177.584 -0.027 0.000 1.181 87 A CA 1.298 53.307 52.037 -0.046 0.000 0.623 87 A CB -0.661 18.323 19.000 -0.027 0.000 0.818 87 A HN 0.368 nan 8.150 nan 0.000 0.443 88 L N -0.653 120.536 121.223 -0.056 0.000 1.994 88 L HA -0.192 4.143 4.340 -0.007 0.000 0.208 88 L C 2.886 179.756 176.870 -0.000 0.000 1.071 88 L CA 1.703 56.529 54.840 -0.025 0.000 0.745 88 L CB -0.553 41.488 42.059 -0.030 0.000 0.892 88 L HN 0.429 nan 8.230 nan 0.000 0.431 89 A N -0.821 122.004 122.820 0.008 0.000 1.933 89 A HA -0.246 4.070 4.320 -0.007 0.000 0.218 89 A C 2.202 179.800 177.584 0.024 0.000 1.175 89 A CA 1.679 53.733 52.037 0.027 0.000 0.628 89 A CB -0.557 18.473 19.000 0.051 0.000 0.814 89 A HN 0.540 nan 8.150 nan 0.000 0.444 90 E N -0.970 119.241 120.200 0.018 0.000 2.208 90 E HA 0.019 4.364 4.350 -0.007 0.000 0.193 90 E C 1.373 177.982 176.600 0.016 0.000 0.988 90 E CA 1.218 57.629 56.400 0.018 0.000 0.828 90 E CB -0.094 29.617 29.700 0.018 0.000 0.763 90 E HN 0.733 nan 8.360 nan 0.000 0.478 91 G N 1.192 109.999 108.800 0.012 0.000 2.255 91 G HA2 -0.269 3.686 3.960 -0.007 0.000 0.196 91 G HA3 -0.269 3.686 3.960 -0.007 0.000 0.196 91 G C 0.918 175.817 174.900 -0.001 0.000 0.998 91 G CA 0.409 45.513 45.100 0.007 0.000 0.656 91 G HN 0.383 nan 8.290 nan 0.000 0.490 92 E N -0.146 120.061 120.200 0.011 0.000 2.118 92 E HA 0.023 4.369 4.350 -0.007 0.000 0.195 92 E C 0.847 177.454 176.600 0.011 0.000 0.992 92 E CA 0.738 57.151 56.400 0.021 0.000 0.804 92 E CB -0.075 29.658 29.700 0.054 0.000 0.741 92 E HN 0.594 nan 8.360 nan 0.000 0.458 93 L N 0.428 121.654 121.223 0.005 0.000 2.333 93 L HA 0.257 4.593 4.340 -0.007 0.000 0.269 93 L C 0.362 177.187 176.870 -0.076 0.000 1.010 93 L CA -0.880 53.947 54.840 -0.022 0.000 0.818 93 L CB 1.638 43.708 42.059 0.018 0.000 1.306 93 L HN -0.116 nan 8.230 nan 0.000 0.430 94 D N 1.184 121.476 120.400 -0.179 0.000 2.355 94 D HA 0.285 4.920 4.640 -0.007 0.000 0.206 94 D C 0.050 176.308 176.300 -0.070 0.000 1.010 94 D CA 0.960 54.815 54.000 -0.241 0.000 0.875 94 D CB 1.844 42.187 40.800 -0.761 0.000 0.966 94 D HN 0.325 nan 8.370 nan 0.000 0.512 95 I N 0.788 121.262 120.570 -0.160 0.000 2.785 95 I HA 0.153 4.318 4.170 -0.007 0.000 0.293 95 I C -2.034 174.025 176.117 -0.097 0.000 1.446 95 I CA -0.751 60.481 61.300 -0.114 0.000 1.028 95 I CB 2.001 39.898 38.000 -0.173 0.000 1.349 95 I HN -0.204 nan 8.210 nan 0.000 0.438 96 N N 5.995 124.678 118.700 -0.029 0.000 2.265 96 N HA 0.722 5.458 4.740 -0.007 0.000 0.300 96 N C -1.939 173.603 175.510 0.053 0.000 1.148 96 N CA -0.655 52.441 53.050 0.078 0.000 0.772 96 N CB 2.392 40.942 38.487 0.104 0.000 1.434 96 N HN 0.239 nan 8.380 nan 0.000 0.481 97 V N 1.928 121.918 119.914 0.127 0.000 2.462 97 V HA 0.522 4.637 4.120 -0.007 0.000 0.288 97 V C -0.982 175.046 176.094 -0.110 0.000 1.020 97 V CA -0.503 61.722 62.300 -0.125 0.000 0.857 97 V CB -0.123 31.617 31.823 -0.138 0.000 1.013 97 V HN 0.914 nan 8.190 nan 0.000 0.431 98 F N 2.477 122.149 119.950 -0.463 0.000 3.227 98 F HA 0.305 4.828 4.527 -0.008 0.000 0.400 98 F C -0.101 175.497 175.800 -0.338 0.000 1.114 98 F CA -0.318 57.504 58.000 -0.297 0.000 0.849 98 F CB 0.003 38.957 39.000 -0.076 0.000 1.654 98 F HN 0.421 nan 8.300 nan 0.000 0.501 99 Q N 1.574 120.616 119.800 -1.263 0.000 2.496 99 Q HA 0.524 4.860 4.340 -0.007 0.000 0.286 99 Q C -1.392 174.292 176.000 -0.527 0.000 1.103 99 Q CA -0.839 54.258 55.803 -1.176 0.000 0.813 99 Q CB 2.141 29.959 28.738 -1.534 0.000 1.444 99 Q HN 0.498 nan 8.270 nan 0.000 0.443 100 H N -1.249 117.695 119.070 -0.209 0.000 2.559 100 H HA 0.360 4.911 4.556 -0.008 0.000 0.343 100 H C 0.557 175.911 175.328 0.044 0.000 1.209 100 H CA -0.912 55.162 56.048 0.042 0.000 1.287 100 H CB 1.149 31.011 29.762 0.168 0.000 1.650 100 H HN 0.798 nan 8.280 nan 0.000 0.567 101 K N 0.085 120.639 120.400 0.256 0.000 2.032 101 K HA -0.081 4.235 4.320 -0.007 0.000 0.209 101 K C -0.871 175.764 176.600 0.059 0.000 1.048 101 K CA 1.493 57.760 56.287 -0.033 0.000 0.927 101 K CB -1.103 31.275 32.500 -0.204 0.000 0.712 101 K HN 0.477 nan 8.250 nan 0.000 0.441 102 P HA -0.174 nan 4.420 nan 0.000 0.217 102 P C 0.709 178.158 177.300 0.249 0.000 1.148 102 P CA 1.103 64.312 63.100 0.182 0.000 0.828 102 P CB -0.065 31.752 31.700 0.194 0.000 0.783 103 Y N -0.409 120.032 120.300 0.235 0.000 2.243 103 Y HA -0.076 4.470 4.550 -0.007 0.000 0.293 103 Y C 2.160 178.054 175.900 -0.009 0.000 1.124 103 Y CA 1.114 59.225 58.100 0.019 0.000 1.159 103 Y CB -0.827 37.388 38.460 -0.408 0.000 1.008 103 Y HN -0.228 nan 8.280 nan 0.000 0.527 104 L N -0.063 121.201 121.223 0.068 0.000 1.989 104 L HA -0.282 4.053 4.340 -0.007 0.000 0.211 104 L C 1.822 178.687 176.870 -0.008 0.000 1.071 104 L CA 2.222 57.060 54.840 -0.003 0.000 0.749 104 L CB -0.563 41.430 42.059 -0.110 0.000 0.890 104 L HN 0.268 nan 8.230 nan 0.000 0.431 105 D N -0.135 120.241 120.400 -0.039 0.000 2.123 105 D HA -0.203 4.433 4.640 -0.007 0.000 0.196 105 D C 1.784 178.058 176.300 -0.043 0.000 0.992 105 D CA 1.334 55.305 54.000 -0.049 0.000 0.833 105 D CB -0.229 40.535 40.800 -0.061 0.000 0.954 105 D HN 0.366 nan 8.370 nan 0.000 0.455 106 D N -0.546 119.820 120.400 -0.058 0.000 2.097 106 D HA -0.113 4.522 4.640 -0.007 0.000 0.195 106 D C 1.789 178.021 176.300 -0.114 0.000 0.989 106 D CA 0.420 54.360 54.000 -0.099 0.000 0.827 106 D CB -0.402 40.319 40.800 -0.132 0.000 0.966 106 D HN 0.124 nan 8.370 nan 0.000 0.456 107 F N 1.574 121.375 119.950 -0.249 0.000 2.102 107 F HA -0.111 4.412 4.527 -0.007 0.000 0.298 107 F C 2.132 177.931 175.800 -0.002 0.000 1.105 107 F CA 1.347 59.282 58.000 -0.108 0.000 1.239 107 F CB 0.078 39.017 39.000 -0.102 0.000 0.991 107 F HN -0.174 nan 8.300 nan 0.000 0.474 108 K N 0.008 120.531 120.400 0.204 0.000 2.063 108 K HA -0.258 4.058 4.320 -0.007 0.000 0.208 108 K C 2.183 178.786 176.600 0.005 0.000 1.048 108 K CA 1.799 58.158 56.287 0.121 0.000 0.928 108 K CB -0.244 32.285 32.500 0.049 0.000 0.713 108 K HN 0.234 nan 8.250 nan 0.000 0.442 109 K N 1.349 121.714 120.400 -0.057 0.000 2.007 109 K HA -0.180 4.136 4.320 -0.007 0.000 0.206 109 K C 2.124 178.618 176.600 -0.176 0.000 1.047 109 K CA 1.394 57.622 56.287 -0.098 0.000 0.937 109 K CB 0.034 32.477 32.500 -0.095 0.000 0.718 109 K HN 0.090 nan 8.250 nan 0.000 0.438 110 E N -0.374 119.647 120.200 -0.298 0.000 2.085 110 E HA -0.216 4.129 4.350 -0.007 0.000 0.194 110 E C 1.033 177.253 176.600 -0.634 0.000 0.994 110 E CA 1.205 57.297 56.400 -0.514 0.000 0.801 110 E CB 0.109 29.354 29.700 -0.758 0.000 0.743 110 E HN 0.477 nan 8.360 nan 0.000 0.453 111 H N -0.196 118.713 119.070 -0.269 0.000 2.594 111 H HA 0.160 4.712 4.556 -0.007 0.000 0.279 111 H C -0.103 175.173 175.328 -0.086 0.000 1.042 111 H CA -0.084 55.840 56.048 -0.207 0.000 1.177 111 H CB 0.255 29.825 29.762 -0.320 0.000 1.524 111 H HN 0.131 nan 8.280 nan 0.000 0.537 112 N N 1.535 120.231 118.700 -0.008 0.000 2.629 112 N HA -0.186 4.549 4.740 -0.007 0.000 0.278 112 N C -0.755 174.782 175.510 0.044 0.000 1.102 112 N CA 0.585 53.639 53.050 0.007 0.000 0.759 112 N CB -1.063 37.418 38.487 -0.009 0.000 0.911 112 N HN 0.401 nan 8.380 nan 0.000 0.553 113 L N 0.443 121.707 121.223 0.068 0.000 2.346 113 L HA 0.379 4.714 4.340 -0.007 0.000 0.274 113 L C 0.453 177.349 176.870 0.044 0.000 1.007 113 L CA -0.863 54.023 54.840 0.077 0.000 0.818 113 L CB 1.691 43.832 42.059 0.138 0.000 1.284 113 L HN -0.069 nan 8.230 nan 0.000 0.424 114 D N 4.571 124.988 120.400 0.029 0.000 2.713 114 D HA 0.305 4.941 4.640 -0.007 0.000 0.229 114 D C -0.161 176.141 176.300 0.004 0.000 1.136 114 D CA 0.251 54.257 54.000 0.009 0.000 1.010 114 D CB 0.204 41.007 40.800 0.005 0.000 1.084 114 D HN 0.357 nan 8.370 nan 0.000 0.495 115 I N -2.674 117.896 120.570 0.000 0.000 2.846 115 I HA 0.704 4.869 4.170 -0.007 0.000 0.307 115 I C -0.135 175.949 176.117 -0.056 0.000 1.053 115 I CA -0.721 60.568 61.300 -0.018 0.000 1.050 115 I CB 2.685 40.684 38.000 -0.001 0.000 1.239 115 I HN -0.203 nan 8.210 nan 0.000 0.439 116 T N 1.664 116.165 114.554 -0.088 0.000 2.853 116 T HA 0.250 4.596 4.350 -0.007 0.000 0.311 116 T C -1.116 173.471 174.700 -0.190 0.000 1.307 116 T CA -0.618 61.397 62.100 -0.141 0.000 1.019 116 T CB 1.668 70.458 68.868 -0.129 0.000 1.264 116 T HN 0.903 nan 8.240 nan 0.000 0.497 117 E N 2.939 122.966 120.200 -0.288 0.000 2.373 117 E HA 0.385 4.731 4.350 -0.007 0.000 0.263 117 E C -0.258 176.208 176.600 -0.223 0.000 1.073 117 E CA -0.413 55.786 56.400 -0.335 0.000 0.894 117 E CB 1.303 30.551 29.700 -0.755 0.000 1.008 117 E HN 0.333 nan 8.360 nan 0.000 0.420 118 V N 0.916 120.765 119.914 -0.109 0.000 3.134 118 V HA 0.223 4.339 4.120 -0.007 0.000 0.222 118 V C 0.111 176.362 176.094 0.262 0.000 1.247 118 V CA 0.920 63.205 62.300 -0.026 0.000 1.281 118 V CB -0.215 31.501 31.823 -0.179 0.000 1.169 118 V HN 0.718 nan 8.190 nan 0.000 0.512 119 F N -0.778 119.327 119.950 0.259 0.000 2.643 119 F HA 0.797 5.321 4.527 -0.006 0.000 0.314 119 F C -0.599 175.076 175.800 -0.209 0.000 1.096 119 F CA -1.427 56.621 58.000 0.080 0.000 0.953 119 F CB 0.992 39.976 39.000 -0.028 0.000 1.345 119 F HN -0.051 nan 8.300 nan 0.000 0.468 120 Q N 1.105 120.700 119.800 -0.342 0.000 2.212 120 Q HA 0.743 5.079 4.340 -0.007 0.000 0.238 120 Q C -0.768 175.104 176.000 -0.214 0.000 0.955 120 Q CA -1.185 54.242 55.803 -0.627 0.000 0.906 120 Q CB 2.515 30.669 28.738 -0.974 0.000 1.215 120 Q HN 0.737 nan 8.270 nan 0.000 0.478 121 V N -2.490 117.283 119.914 -0.235 0.000 3.130 121 V HA 0.603 4.719 4.120 -0.007 0.000 0.310 121 V C -2.824 173.268 176.094 -0.003 0.000 1.158 121 V CA -3.058 59.234 62.300 -0.013 0.000 1.029 121 V CB 1.633 33.500 31.823 0.073 0.000 1.057 121 V HN 0.564 nan 8.190 nan 0.000 0.436 122 P HA 0.297 nan 4.420 nan 0.000 0.267 122 P C -0.390 177.112 177.300 0.337 0.000 1.209 122 P CA 0.622 63.823 63.100 0.167 0.000 0.763 122 P CB 0.388 32.227 31.700 0.232 0.000 0.816 123 T N 0.818 115.478 114.554 0.177 0.000 2.876 123 T HA 0.692 5.037 4.350 -0.007 0.000 0.289 123 T C -0.465 173.938 174.700 -0.496 0.000 1.014 123 T CA -1.022 61.087 62.100 0.014 0.000 0.986 123 T CB 1.114 70.064 68.868 0.136 0.000 1.021 123 T HN 0.258 nan 8.240 nan 0.000 0.458 124 A N 5.790 128.030 122.820 -0.965 0.000 2.492 124 A HA 0.547 4.863 4.320 -0.007 0.000 0.254 124 A C -1.912 175.412 177.584 -0.433 0.000 1.091 124 A CA -1.117 50.296 52.037 -1.039 0.000 0.768 124 A CB -0.532 17.963 19.000 -0.841 0.000 1.028 124 A HN 0.799 nan 8.150 nan 0.000 0.498 125 P HA 0.185 nan 4.420 nan 0.000 0.274 125 P C -0.390 176.831 177.300 -0.132 0.000 1.231 125 P CA -0.419 62.548 63.100 -0.221 0.000 0.790 125 P CB 0.761 32.319 31.700 -0.237 0.000 0.951 126 L N 2.198 123.349 121.223 -0.120 0.000 2.416 126 L HA 0.556 4.892 4.340 -0.007 0.000 0.272 126 L C 0.338 177.164 176.870 -0.073 0.000 1.161 126 L CA 0.735 55.541 54.840 -0.056 0.000 0.845 126 L CB -0.048 41.949 42.059 -0.103 0.000 1.119 126 L HN 0.617 nan 8.230 nan 0.000 0.464 127 G N 4.964 113.770 108.800 0.008 0.000 2.660 127 G HA2 0.479 4.435 3.960 -0.007 0.000 0.294 127 G HA3 0.479 4.435 3.960 -0.007 0.000 0.294 127 G C -1.963 172.867 174.900 -0.116 0.000 1.369 127 G CA -0.702 44.284 45.100 -0.190 0.000 0.912 127 G HN 0.587 nan 8.290 nan 0.000 0.479 128 L N 1.639 122.754 121.223 -0.180 0.000 2.257 128 L HA 0.624 4.960 4.340 -0.007 0.000 0.290 128 L C -1.330 175.487 176.870 -0.090 0.000 1.044 128 L CA -0.861 53.960 54.840 -0.032 0.000 0.810 128 L CB -0.132 41.869 42.059 -0.097 0.000 1.193 128 L HN 0.530 nan 8.230 nan 0.000 0.425 129 Y N 5.318 125.709 120.300 0.152 0.000 2.534 129 Y HA 0.533 5.078 4.550 -0.008 0.000 0.329 129 Y C -1.927 174.133 175.900 0.267 0.000 1.154 129 Y CA -2.451 55.750 58.100 0.169 0.000 1.192 129 Y CB 0.935 39.464 38.460 0.115 0.000 1.275 129 Y HN 0.557 nan 8.280 nan 0.000 0.491 130 P HA 0.118 nan 4.420 nan 0.000 0.271 130 P C -0.162 177.237 177.300 0.164 0.000 1.216 130 P CA 0.310 63.590 63.100 0.299 0.000 0.771 130 P CB 0.997 32.823 31.700 0.211 0.000 0.864 131 G N 2.548 111.354 108.800 0.009 0.000 3.345 131 G HA2 0.102 4.058 3.960 -0.007 0.000 0.202 131 G HA3 0.102 4.058 3.960 -0.007 0.000 0.202 131 G C 0.686 175.524 174.900 -0.104 0.000 1.740 131 G CA -0.225 44.850 45.100 -0.041 0.000 0.806 131 G HN 0.261 nan 8.290 nan 0.000 0.718 132 K N -0.592 119.710 120.400 -0.163 0.000 2.217 132 K HA 0.220 4.535 4.320 -0.007 0.000 0.202 132 K C 0.728 177.220 176.600 -0.180 0.000 1.051 132 K CA 0.342 56.546 56.287 -0.139 0.000 0.952 132 K CB -0.148 32.275 32.500 -0.128 0.000 0.736 132 K HN 0.099 nan 8.250 nan 0.000 0.453 133 L N 0.385 121.401 121.223 -0.344 0.000 2.343 133 L HA 0.211 4.547 4.340 -0.007 0.000 0.275 133 L C 0.641 177.419 176.870 -0.154 0.000 1.056 133 L CA -0.396 54.247 54.840 -0.328 0.000 0.804 133 L CB 1.490 43.173 42.059 -0.626 0.000 1.203 133 L HN -0.182 nan 8.230 nan 0.000 0.440 134 K N 0.198 120.608 120.400 0.016 0.000 2.355 134 K HA 0.161 4.477 4.320 -0.007 0.000 0.198 134 K C -0.111 176.612 176.600 0.204 0.000 1.039 134 K CA 0.069 56.422 56.287 0.111 0.000 1.075 134 K CB 0.727 33.269 32.500 0.069 0.000 0.870 134 K HN 0.446 nan 8.250 nan 0.000 0.540 135 S N -0.608 115.258 115.700 0.277 0.000 2.536 135 S HA 0.302 4.767 4.470 -0.007 0.000 0.271 135 S C 0.472 175.288 174.600 0.359 0.000 1.134 135 S CA -0.731 57.630 58.200 0.267 0.000 0.897 135 S CB 0.693 63.989 63.200 0.159 0.000 1.094 135 S HN 0.086 nan 8.310 nan 0.000 0.473 136 L N 2.692 124.058 121.223 0.240 0.000 2.261 136 L HA -0.091 4.245 4.340 -0.007 0.000 0.216 136 L C 2.495 179.492 176.870 0.211 0.000 1.114 136 L CA 1.945 56.900 54.840 0.192 0.000 0.777 136 L CB -0.422 41.695 42.059 0.095 0.000 0.910 136 L HN 0.900 nan 8.230 nan 0.000 0.440 137 E N 0.870 121.168 120.200 0.163 0.000 2.208 137 E HA -0.224 4.122 4.350 -0.007 0.000 0.193 137 E C 1.636 178.294 176.600 0.096 0.000 0.988 137 E CA 1.172 57.639 56.400 0.111 0.000 0.828 137 E CB -0.069 29.682 29.700 0.085 0.000 0.763 137 E HN 0.482 nan 8.360 nan 0.000 0.478 138 E N 0.507 120.797 120.200 0.150 0.000 2.511 138 E HA 0.039 4.385 4.350 -0.007 0.000 0.196 138 E C -0.173 176.474 176.600 0.077 0.000 1.066 138 E CA 0.130 56.594 56.400 0.107 0.000 0.871 138 E CB 0.364 30.128 29.700 0.106 0.000 0.863 138 E HN 0.124 nan 8.360 nan 0.000 0.520 139 V N 2.389 122.336 119.914 0.056 0.000 2.720 139 V HA -0.088 4.027 4.120 -0.007 0.000 0.307 139 V C 0.593 176.574 176.094 -0.188 0.000 1.071 139 V CA 0.502 62.700 62.300 -0.169 0.000 1.199 139 V CB 0.121 31.491 31.823 -0.755 0.000 0.900 139 V HN 0.086 nan 8.190 nan 0.000 0.494 140 K N 1.966 122.261 120.400 -0.175 0.000 2.295 140 K HA 0.358 4.674 4.320 -0.007 0.000 0.239 140 K C -0.415 176.094 176.600 -0.151 0.000 0.991 140 K CA -0.886 55.322 56.287 -0.132 0.000 0.845 140 K CB 1.690 34.140 32.500 -0.084 0.000 1.197 140 K HN 0.781 nan 8.250 nan 0.000 0.441 141 D N 0.164 120.500 120.400 -0.107 0.000 2.401 141 D HA 0.109 4.745 4.640 -0.007 0.000 0.254 141 D C 0.702 176.961 176.300 -0.068 0.000 1.192 141 D CA 1.322 55.269 54.000 -0.088 0.000 0.885 141 D CB 0.509 41.274 40.800 -0.059 0.000 1.147 141 D HN 0.752 nan 8.370 nan 0.000 0.478 142 G N 2.674 111.438 108.800 -0.060 0.000 2.175 142 G HA2 -0.251 3.704 3.960 -0.007 0.000 0.244 142 G HA3 -0.251 3.704 3.960 -0.007 0.000 0.244 142 G C 0.513 175.394 174.900 -0.032 0.000 0.982 142 G CA 0.206 45.285 45.100 -0.034 0.000 0.641 142 G HN 0.573 nan 8.290 nan 0.000 0.527 143 S N 1.510 117.174 115.700 -0.060 0.000 2.558 143 S HA 0.444 4.909 4.470 -0.007 0.000 0.291 143 S C 0.951 175.570 174.600 0.032 0.000 1.306 143 S CA 0.820 58.998 58.200 -0.037 0.000 1.056 143 S CB 0.737 63.895 63.200 -0.070 0.000 0.836 143 S HN 1.158 nan 8.310 nan 0.000 0.504 144 T N 0.176 114.759 114.554 0.047 0.000 2.845 144 T HA 0.631 4.976 4.350 -0.007 0.000 0.288 144 T C -0.462 174.347 174.700 0.180 0.000 0.980 144 T CA -0.791 61.362 62.100 0.088 0.000 1.071 144 T CB 0.815 69.711 68.868 0.047 0.000 0.941 144 T HN 0.254 nan 8.240 nan 0.000 0.487 145 V N 3.062 123.100 119.914 0.208 0.000 2.569 145 V HA 0.485 4.601 4.120 -0.007 0.000 0.301 145 V C 0.263 176.478 176.094 0.201 0.000 1.044 145 V CA -1.050 61.413 62.300 0.271 0.000 0.874 145 V CB 1.756 33.774 31.823 0.325 0.000 1.002 145 V HN 1.207 nan 8.190 nan 0.000 0.424 146 S N 3.394 119.206 115.700 0.186 0.000 2.584 146 S HA 0.917 5.383 4.470 -0.007 0.000 0.273 146 S C -0.085 174.616 174.600 0.168 0.000 1.311 146 S CA -0.072 58.222 58.200 0.156 0.000 1.034 146 S CB 1.965 65.238 63.200 0.121 0.000 0.939 146 S HN 1.579 nan 8.310 nan 0.000 0.513 147 A N 1.874 124.804 122.820 0.182 0.000 2.606 147 A HA 0.834 5.150 4.320 -0.007 0.000 0.293 147 A C -3.153 174.571 177.584 0.234 0.000 1.082 147 A CA -1.845 50.316 52.037 0.208 0.000 0.685 147 A CB 1.057 20.201 19.000 0.240 0.000 1.284 147 A HN 0.636 nan 8.150 nan 0.000 0.408 148 P HA 0.132 nan 4.420 nan 0.000 0.271 148 P C -0.202 177.270 177.300 0.287 0.000 1.218 148 P CA -0.009 63.234 63.100 0.239 0.000 0.780 148 P CB 0.757 32.621 31.700 0.274 0.000 0.901 149 N N 0.932 119.747 118.700 0.192 0.000 2.353 149 N HA -0.050 4.686 4.740 -0.007 0.000 0.185 149 N C -0.131 175.450 175.510 0.119 0.000 1.098 149 N CA 0.169 53.281 53.050 0.102 0.000 0.872 149 N CB -0.449 38.057 38.487 0.032 0.000 0.970 149 N HN 0.363 nan 8.380 nan 0.000 0.467 150 D N 1.410 121.950 120.400 0.234 0.000 2.389 150 D HA 0.063 4.699 4.640 -0.007 0.000 0.247 150 D C -1.542 174.921 176.300 0.272 0.000 1.128 150 D CA -1.271 52.887 54.000 0.264 0.000 0.884 150 D CB 1.632 42.685 40.800 0.421 0.000 1.194 150 D HN 0.004 nan 8.370 nan 0.000 0.441 151 P HA -0.301 nan 4.420 nan 0.000 0.215 151 P C 1.600 179.062 177.300 0.270 0.000 1.163 151 P CA 1.989 65.216 63.100 0.212 0.000 0.894 151 P CB -0.070 31.700 31.700 0.116 0.000 0.791 152 S N -0.736 115.127 115.700 0.271 0.000 2.383 152 S HA -0.156 4.309 4.470 -0.007 0.000 0.229 152 S C 1.969 176.765 174.600 0.327 0.000 1.030 152 S CA 1.278 59.677 58.200 0.331 0.000 1.002 152 S CB -1.276 62.184 63.200 0.433 0.000 0.829 152 S HN 0.113 nan 8.310 nan 0.000 0.467 153 N N 0.290 119.202 118.700 0.353 0.000 2.333 153 N HA 0.103 4.839 4.740 -0.007 0.000 0.178 153 N C 1.340 176.952 175.510 0.169 0.000 1.018 153 N CA 0.846 54.038 53.050 0.237 0.000 0.882 153 N CB -0.395 38.286 38.487 0.324 0.000 0.984 153 N HN 0.514 nan 8.380 nan 0.000 0.434 154 F N 2.363 122.378 119.950 0.107 0.000 2.234 154 F HA -0.011 4.512 4.527 -0.007 0.000 0.299 154 F C 2.230 178.055 175.800 0.042 0.000 1.087 154 F CA 0.854 58.898 58.000 0.074 0.000 1.340 154 F CB -0.168 38.883 39.000 0.085 0.000 1.031 154 F HN -0.034 nan 8.300 nan 0.000 0.500 155 A N 0.857 123.730 122.820 0.087 0.000 1.933 155 A HA -0.190 4.126 4.320 -0.007 0.000 0.218 155 A C 2.361 179.866 177.584 -0.132 0.000 1.175 155 A CA 1.569 53.601 52.037 -0.009 0.000 0.628 155 A CB -0.660 18.403 19.000 0.105 0.000 0.814 155 A HN 0.433 nan 8.150 nan 0.000 0.444 156 R N -0.579 119.815 120.500 -0.177 0.000 2.081 156 R HA -0.097 4.239 4.340 -0.007 0.000 0.235 156 R C 2.009 178.169 176.300 -0.234 0.000 1.131 156 R CA 1.524 57.463 56.100 -0.269 0.000 0.960 156 R CB -0.678 29.340 30.300 -0.471 0.000 0.856 156 R HN 0.438 nan 8.270 nan 0.000 0.436 157 V N 1.722 121.471 119.914 -0.274 0.000 2.407 157 V HA -0.209 3.906 4.120 -0.007 0.000 0.248 157 V C 2.388 178.293 176.094 -0.315 0.000 1.055 157 V CA 1.545 63.676 62.300 -0.281 0.000 1.049 157 V CB -0.469 31.162 31.823 -0.319 0.000 0.662 157 V HN 0.270 nan 8.190 nan 0.000 0.455 158 L N -0.525 120.456 121.223 -0.403 0.000 2.093 158 L HA -0.120 4.216 4.340 -0.007 0.000 0.208 158 L C 2.491 179.258 176.870 -0.172 0.000 1.085 158 L CA 1.000 55.668 54.840 -0.286 0.000 0.755 158 L CB -0.587 41.312 42.059 -0.265 0.000 0.904 158 L HN 0.202 nan 8.230 nan 0.000 0.435 159 V N -0.220 119.608 119.914 -0.144 0.000 2.358 159 V HA -0.339 3.777 4.120 -0.007 0.000 0.246 159 V C 2.434 178.460 176.094 -0.114 0.000 1.047 159 V CA 1.951 64.196 62.300 -0.091 0.000 1.035 159 V CB -0.298 31.498 31.823 -0.045 0.000 0.658 159 V HN 0.450 nan 8.190 nan 0.000 0.452 160 M N -0.675 118.840 119.600 -0.142 0.000 2.117 160 M HA -0.172 4.304 4.480 -0.007 0.000 0.262 160 M C 2.053 178.132 176.300 -0.369 0.000 1.065 160 M CA 1.971 57.166 55.300 -0.176 0.000 1.114 160 M CB -0.153 32.365 32.600 -0.137 0.000 1.361 160 M HN 0.258 nan 8.290 nan 0.000 0.408 161 L N -0.109 120.921 121.223 -0.321 0.000 2.201 161 L HA -0.212 4.124 4.340 -0.007 0.000 0.212 161 L C 1.936 178.646 176.870 -0.267 0.000 1.105 161 L CA 1.477 56.110 54.840 -0.346 0.000 0.775 161 L CB -0.798 41.172 42.059 -0.148 0.000 0.913 161 L HN 0.420 nan 8.230 nan 0.000 0.440 162 D N 0.126 120.414 120.400 -0.187 0.000 2.097 162 D HA -0.197 4.438 4.640 -0.007 0.000 0.197 162 D C 2.011 178.214 176.300 -0.161 0.000 0.984 162 D CA 1.134 55.060 54.000 -0.123 0.000 0.826 162 D CB 0.175 40.928 40.800 -0.078 0.000 0.973 162 D HN 0.283 nan 8.370 nan 0.000 0.460 163 E N -0.126 119.955 120.200 -0.197 0.000 2.118 163 E HA -0.155 4.191 4.350 -0.007 0.000 0.195 163 E C 2.163 178.559 176.600 -0.340 0.000 0.992 163 E CA 0.643 56.928 56.400 -0.192 0.000 0.804 163 E CB -0.105 29.535 29.700 -0.099 0.000 0.741 163 E HN 0.418 nan 8.360 nan 0.000 0.458 164 L N -0.375 120.484 121.223 -0.606 0.000 2.478 164 L HA 0.047 4.383 4.340 -0.007 0.000 0.223 164 L C 1.512 178.145 176.870 -0.394 0.000 1.140 164 L CA 0.511 54.884 54.840 -0.778 0.000 0.842 164 L CB -0.170 40.994 42.059 -1.491 0.000 0.953 164 L HN 0.353 nan 8.230 nan 0.000 0.452 165 G N -1.625 107.050 108.800 -0.208 0.000 2.143 165 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.249 165 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.249 165 G C 0.355 175.370 174.900 0.191 0.000 0.981 165 G CA 0.215 45.316 45.100 0.000 0.000 0.665 165 G HN 0.305 nan 8.290 nan 0.000 0.528 166 W N 0.266 121.490 121.300 -0.125 0.000 2.576 166 W HA 0.464 5.120 4.660 -0.007 0.000 0.270 166 W C 1.749 178.228 176.519 -0.066 0.000 1.255 166 W CA 0.776 58.062 57.345 -0.097 0.000 1.314 166 W CB -0.244 29.142 29.460 -0.123 0.000 1.101 166 W HN 0.628 nan 8.180 nan 0.000 0.595 167 I N -1.874 118.781 120.570 0.141 0.000 3.074 167 I HA 0.660 4.826 4.170 -0.007 0.000 0.310 167 I C -0.883 175.250 176.117 0.028 0.000 1.153 167 I CA -1.519 59.824 61.300 0.071 0.000 0.993 167 I CB 2.383 40.416 38.000 0.054 0.000 1.237 167 I HN -0.396 nan 8.210 nan 0.000 0.443 168 K N 3.830 124.243 120.400 0.022 0.000 2.502 168 K HA 0.619 4.934 4.320 -0.007 0.000 0.254 168 K C -1.797 174.808 176.600 0.009 0.000 0.947 168 K CA -0.389 55.904 56.287 0.010 0.000 0.834 168 K CB 1.297 33.806 32.500 0.014 0.000 1.112 168 K HN 0.783 nan 8.250 nan 0.000 0.427 169 L N 3.751 124.975 121.223 0.001 0.000 2.418 169 L HA 0.397 4.733 4.340 -0.007 0.000 0.265 169 L C 0.409 177.285 176.870 0.009 0.000 1.143 169 L CA -0.758 54.085 54.840 0.006 0.000 0.809 169 L CB 0.919 42.977 42.059 -0.002 0.000 1.124 169 L HN 0.537 nan 8.230 nan 0.000 0.456 170 K N 1.448 121.856 120.400 0.014 0.000 2.436 170 K HA 0.064 4.380 4.320 -0.007 0.000 0.275 170 K C -0.738 175.868 176.600 0.011 0.000 0.999 170 K CA -0.523 55.772 56.287 0.013 0.000 0.980 170 K CB 0.291 32.800 32.500 0.016 0.000 0.919 170 K HN 0.413 nan 8.250 nan 0.000 0.484 171 D N 0.886 121.291 120.400 0.009 0.000 2.414 171 D HA 0.056 4.692 4.640 -0.007 0.000 0.242 171 D C 1.303 177.608 176.300 0.008 0.000 1.129 171 D CA 0.967 54.971 54.000 0.008 0.000 0.885 171 D CB 1.095 41.898 40.800 0.007 0.000 1.198 171 D HN 0.806 nan 8.370 nan 0.000 0.437 172 G N 1.221 110.026 108.800 0.008 0.000 2.179 172 G HA2 -0.293 3.662 3.960 -0.007 0.000 0.260 172 G HA3 -0.293 3.662 3.960 -0.007 0.000 0.260 172 G C 0.525 175.431 174.900 0.010 0.000 0.977 172 G CA 0.503 45.608 45.100 0.008 0.000 0.641 172 G HN 0.636 nan 8.290 nan 0.000 0.533 173 I N -0.949 119.629 120.570 0.012 0.000 2.720 173 I HA 0.618 4.783 4.170 -0.007 0.000 0.287 173 I C 0.311 176.439 176.117 0.018 0.000 1.090 173 I CA -1.338 59.972 61.300 0.016 0.000 1.384 173 I CB 0.656 38.669 38.000 0.021 0.000 1.420 173 I HN 0.025 nan 8.210 nan 0.000 0.575 174 N N 6.356 125.068 118.700 0.020 0.000 2.431 174 N HA 0.196 4.932 4.740 -0.007 0.000 0.265 174 N C -1.572 173.958 175.510 0.033 0.000 1.184 174 N CA -2.242 50.821 53.050 0.022 0.000 0.943 174 N CB 0.594 39.092 38.487 0.019 0.000 1.080 174 N HN 0.491 nan 8.380 nan 0.000 0.477 175 P HA -0.137 nan 4.420 nan 0.000 0.218 175 P C 1.378 178.726 177.300 0.081 0.000 1.149 175 P CA 0.999 64.128 63.100 0.048 0.000 0.817 175 P CB 0.356 32.084 31.700 0.047 0.000 0.785 176 L N -0.047 121.221 121.223 0.076 0.000 2.265 176 L HA -0.059 4.277 4.340 -0.007 0.000 0.215 176 L C 1.866 178.805 176.870 0.115 0.000 1.117 176 L CA 1.999 56.904 54.840 0.108 0.000 0.782 176 L CB -1.187 40.896 42.059 0.039 0.000 0.914 176 L HN 0.188 nan 8.230 nan 0.000 0.441 177 T N -3.805 110.800 114.554 0.085 0.000 3.252 177 T HA 0.470 4.816 4.350 -0.007 0.000 0.286 177 T C 0.512 175.268 174.700 0.094 0.000 1.013 177 T CA -0.141 62.013 62.100 0.089 0.000 0.914 177 T CB 0.206 69.109 68.868 0.059 0.000 1.131 177 T HN 0.115 nan 8.240 nan 0.000 0.529 178 A N 2.017 124.890 122.820 0.087 0.000 2.567 178 A HA 0.554 4.870 4.320 -0.007 0.000 0.240 178 A C 0.815 178.484 177.584 0.141 0.000 1.053 178 A CA 0.118 52.202 52.037 0.079 0.000 0.755 178 A CB -0.178 18.842 19.000 0.035 0.000 0.978 178 A HN 1.026 nan 8.150 nan 0.000 0.507 179 S N 1.752 117.544 115.700 0.153 0.000 2.806 179 S HA 0.523 4.989 4.470 -0.007 0.000 0.306 179 S C 0.585 175.313 174.600 0.215 0.000 1.167 179 S CA -0.562 57.786 58.200 0.247 0.000 0.847 179 S CB 1.122 64.420 63.200 0.163 0.000 1.216 179 S HN 0.576 nan 8.310 nan 0.000 0.532 180 K N 0.259 120.806 120.400 0.246 0.000 2.209 180 K HA 0.011 4.327 4.320 -0.007 0.000 0.204 180 K C 2.161 178.823 176.600 0.102 0.000 1.048 180 K CA 1.232 57.626 56.287 0.178 0.000 0.940 180 K CB -0.622 31.972 32.500 0.157 0.000 0.729 180 K HN 0.659 nan 8.250 nan 0.000 0.451 181 A N 1.794 124.663 122.820 0.081 0.000 2.070 181 A HA -0.171 4.144 4.320 -0.007 0.000 0.220 181 A C 1.290 178.904 177.584 0.050 0.000 1.159 181 A CA 1.536 53.606 52.037 0.054 0.000 0.656 181 A CB -0.174 18.851 19.000 0.042 0.000 0.800 181 A HN 0.200 nan 8.150 nan 0.000 0.453 182 D N -0.323 120.113 120.400 0.060 0.000 2.349 182 D HA 0.096 4.732 4.640 -0.007 0.000 0.224 182 D C 0.252 176.576 176.300 0.040 0.000 1.029 182 D CA 0.252 54.280 54.000 0.046 0.000 0.879 182 D CB 0.020 40.849 40.800 0.047 0.000 0.906 182 D HN 0.449 nan 8.370 nan 0.000 0.528 183 I N 1.573 122.172 120.570 0.049 0.000 2.421 183 I HA 0.050 4.215 4.170 -0.007 0.000 0.291 183 I C 1.540 177.677 176.117 0.034 0.000 1.089 183 I CA -0.450 60.875 61.300 0.041 0.000 1.354 183 I CB 1.514 39.546 38.000 0.054 0.000 1.413 183 I HN -0.151 nan 8.210 nan 0.000 0.513 184 A N 6.509 129.345 122.820 0.026 0.000 1.872 184 A HA -0.031 4.285 4.320 -0.007 0.000 0.214 184 A C 0.604 178.202 177.584 0.023 0.000 1.187 184 A CA 1.075 53.125 52.037 0.022 0.000 0.614 184 A CB -0.032 18.978 19.000 0.017 0.000 0.826 184 A HN 0.792 nan 8.150 nan 0.000 0.442 185 E N -1.049 119.166 120.200 0.024 0.000 2.321 185 E HA 0.304 4.650 4.350 -0.007 0.000 0.278 185 E C -1.484 175.136 176.600 0.032 0.000 0.902 185 E CA -0.890 55.525 56.400 0.025 0.000 0.758 185 E CB 0.885 30.597 29.700 0.020 0.000 1.213 185 E HN 0.115 nan 8.360 nan 0.000 0.426 186 N N 3.531 122.251 118.700 0.034 0.000 3.083 186 N HA 0.135 4.871 4.740 -0.007 0.000 0.260 186 N C 0.472 176.003 175.510 0.034 0.000 1.163 186 N CA -0.134 52.942 53.050 0.043 0.000 1.060 186 N CB 0.194 38.707 38.487 0.044 0.000 1.345 186 N HN 0.657 nan 8.380 nan 0.000 0.515 187 L N 1.213 122.459 121.223 0.039 0.000 2.021 187 L HA -0.218 4.118 4.340 -0.007 0.000 0.215 187 L C 1.613 178.489 176.870 0.009 0.000 1.074 187 L CA 1.251 56.109 54.840 0.029 0.000 0.760 187 L CB -0.218 41.868 42.059 0.044 0.000 0.889 187 L HN 0.277 nan 8.230 nan 0.000 0.433 188 K N 0.000 120.403 120.400 0.004 0.000 2.397 188 K HA 0.162 4.477 4.320 -0.007 0.000 0.202 188 K C -0.116 176.457 176.600 -0.046 0.000 1.022 188 K CA -0.067 56.185 56.287 -0.058 0.000 1.141 188 K CB 0.023 32.420 32.500 -0.171 0.000 0.857 188 K HN 0.305 nan 8.250 nan 0.000 0.514 189 N N 1.501 120.197 118.700 -0.006 0.000 2.727 189 N HA -0.169 4.567 4.740 -0.007 0.000 0.249 189 N C -0.571 174.943 175.510 0.007 0.000 1.048 189 N CA 0.222 53.274 53.050 0.004 0.000 0.714 189 N CB -0.931 37.552 38.487 -0.007 0.000 0.959 189 N HN 0.176 nan 8.380 nan 0.000 0.544 190 I N 0.475 121.060 120.570 0.026 0.000 2.648 190 I HA -0.015 4.150 4.170 -0.007 0.000 0.284 190 I C 0.954 177.115 176.117 0.073 0.000 1.153 190 I CA 0.385 61.716 61.300 0.052 0.000 1.426 190 I CB 0.444 38.516 38.000 0.121 0.000 1.381 190 I HN 0.074 nan 8.210 nan 0.000 0.571 191 K N 7.690 128.135 120.400 0.074 0.000 2.266 191 K HA 0.444 4.759 4.320 -0.007 0.000 0.274 191 K C -0.266 176.402 176.600 0.114 0.000 1.090 191 K CA -0.438 55.896 56.287 0.079 0.000 0.925 191 K CB 0.977 33.510 32.500 0.055 0.000 1.225 191 K HN 0.454 nan 8.250 nan 0.000 0.458 192 I N 3.086 123.739 120.570 0.139 0.000 2.379 192 I HA 0.040 4.205 4.170 -0.007 0.000 0.290 192 I C 0.203 176.420 176.117 0.166 0.000 1.063 192 I CA -0.631 60.780 61.300 0.185 0.000 1.351 192 I CB 0.724 38.881 38.000 0.261 0.000 1.410 192 I HN 0.024 nan 8.210 nan 0.000 0.505 193 V N 7.267 127.273 119.914 0.154 0.000 2.364 193 V HA 0.185 4.301 4.120 -0.007 0.000 0.272 193 V C 0.231 176.405 176.094 0.134 0.000 1.036 193 V CA -0.560 61.810 62.300 0.116 0.000 0.880 193 V CB 0.991 32.868 31.823 0.091 0.000 0.991 193 V HN 0.680 nan 8.190 nan 0.000 0.460 194 E N 5.638 125.899 120.200 0.102 0.000 2.197 194 E HA 0.697 5.043 4.350 -0.007 0.000 0.281 194 E C -1.074 175.560 176.600 0.058 0.000 0.995 194 E CA -0.418 56.038 56.400 0.094 0.000 0.808 194 E CB 1.812 31.518 29.700 0.010 0.000 1.093 194 E HN 0.492 nan 8.360 nan 0.000 0.394 195 L N 1.361 122.625 121.223 0.068 0.000 2.359 195 L HA 0.356 4.692 4.340 -0.007 0.000 0.256 195 L C -0.130 176.761 176.870 0.034 0.000 1.026 195 L CA -1.124 53.737 54.840 0.035 0.000 0.828 195 L CB 1.681 43.754 42.059 0.022 0.000 1.406 195 L HN 0.401 nan 8.230 nan 0.000 0.413 196 E N 0.406 120.607 120.200 0.001 0.000 2.414 196 E HA 0.090 4.436 4.350 -0.007 0.000 0.263 196 E C 0.678 177.238 176.600 -0.066 0.000 1.000 196 E CA 0.348 56.741 56.400 -0.011 0.000 0.914 196 E CB 1.059 30.733 29.700 -0.042 0.000 0.948 196 E HN 0.691 nan 8.360 nan 0.000 0.444 197 A N 3.804 126.598 122.820 -0.043 0.000 1.940 197 A HA -0.313 4.002 4.320 -0.007 0.000 0.221 197 A C 2.198 179.479 177.584 -0.505 0.000 1.190 197 A CA 2.296 54.275 52.037 -0.096 0.000 0.647 197 A CB -0.819 18.228 19.000 0.078 0.000 0.821 197 A HN 0.742 nan 8.150 nan 0.000 0.457 198 A N -1.401 120.930 122.820 -0.814 0.000 2.125 198 A HA -0.143 4.172 4.320 -0.007 0.000 0.219 198 A C 1.965 179.219 177.584 -0.551 0.000 1.156 198 A CA 1.433 52.784 52.037 -1.143 0.000 0.671 198 A CB -0.364 18.197 19.000 -0.733 0.000 0.794 198 A HN 0.692 nan 8.150 nan 0.000 0.459 199 Q N -0.879 118.733 119.800 -0.313 0.000 2.392 199 Q HA 0.197 4.533 4.340 -0.007 0.000 0.203 199 Q C 1.611 177.544 176.000 -0.113 0.000 0.917 199 Q CA -0.015 55.686 55.803 -0.169 0.000 0.939 199 Q CB 0.007 28.684 28.738 -0.100 0.000 1.063 199 Q HN 0.678 nan 8.270 nan 0.000 0.516 200 L N 0.909 122.065 121.223 -0.112 0.000 2.043 200 L HA -0.193 4.143 4.340 -0.007 0.000 0.212 200 L C -0.653 176.199 176.870 -0.029 0.000 1.075 200 L CA 1.614 56.437 54.840 -0.029 0.000 0.752 200 L CB -1.551 40.522 42.059 0.023 0.000 0.891 200 L HN 0.143 nan 8.230 nan 0.000 0.432 201 P HA -0.188 nan 4.420 nan 0.000 0.214 201 P C 0.886 178.159 177.300 -0.046 0.000 1.163 201 P CA 1.387 64.449 63.100 -0.064 0.000 0.883 201 P CB -0.147 31.515 31.700 -0.064 0.000 0.788 202 R N -0.162 120.311 120.500 -0.045 0.000 2.319 202 R HA 0.133 4.469 4.340 -0.007 0.000 0.204 202 R C 1.581 177.869 176.300 -0.020 0.000 0.954 202 R CA 1.012 57.093 56.100 -0.031 0.000 1.066 202 R CB -1.013 29.267 30.300 -0.033 0.000 0.991 202 R HN 0.220 nan 8.270 nan 0.000 0.486 203 S N 0.963 116.655 115.700 -0.013 0.000 2.489 203 S HA -0.011 4.455 4.470 -0.007 0.000 0.228 203 S C 1.767 176.374 174.600 0.012 0.000 0.995 203 S CA -0.119 58.083 58.200 0.004 0.000 0.934 203 S CB -0.062 63.149 63.200 0.019 0.000 0.771 203 S HN 0.340 nan 8.310 nan 0.000 0.522 204 R N 1.154 121.662 120.500 0.013 0.000 2.211 204 R HA 0.005 4.341 4.340 -0.007 0.000 0.240 204 R C 2.418 178.717 176.300 -0.001 0.000 1.144 204 R CA 1.250 57.362 56.100 0.019 0.000 0.992 204 R CB -0.642 29.671 30.300 0.023 0.000 0.869 204 R HN 0.618 nan 8.270 nan 0.000 0.462 205 A N 0.771 123.587 122.820 -0.006 0.000 2.066 205 A HA -0.102 4.214 4.320 -0.007 0.000 0.218 205 A C 1.059 178.633 177.584 -0.016 0.000 1.157 205 A CA 1.189 53.218 52.037 -0.013 0.000 0.670 205 A CB 0.153 19.146 19.000 -0.011 0.000 0.804 205 A HN 0.175 nan 8.150 nan 0.000 0.453 206 D N -0.815 119.579 120.400 -0.011 0.000 2.398 206 D HA 0.200 4.835 4.640 -0.007 0.000 0.210 206 D C 0.416 176.710 176.300 -0.011 0.000 1.094 206 D CA 0.714 54.707 54.000 -0.010 0.000 0.839 206 D CB 0.782 41.580 40.800 -0.003 0.000 0.963 206 D HN 0.384 nan 8.370 nan 0.000 0.506 207 V N -2.202 117.704 119.914 -0.013 0.000 3.141 207 V HA 0.417 4.532 4.120 -0.007 0.000 0.312 207 V C 0.503 176.548 176.094 -0.082 0.000 1.157 207 V CA -0.797 61.495 62.300 -0.014 0.000 1.041 207 V CB 2.392 34.239 31.823 0.041 0.000 1.071 207 V HN -0.369 nan 8.190 nan 0.000 0.441 208 D N 0.215 120.534 120.400 -0.136 0.000 2.123 208 D HA 0.156 4.792 4.640 -0.007 0.000 0.200 208 D C -0.085 175.811 176.300 -0.674 0.000 0.976 208 D CA 2.078 55.817 54.000 -0.436 0.000 0.831 208 D CB -0.014 40.516 40.800 -0.449 0.000 0.974 208 D HN 0.512 nan 8.370 nan 0.000 0.469 209 F N -0.814 119.207 119.950 0.118 0.000 2.601 209 F HA 0.609 5.132 4.527 -0.007 0.000 0.309 209 F C -0.410 175.482 175.800 0.152 0.000 1.089 209 F CA -1.390 56.708 58.000 0.163 0.000 0.940 209 F CB 1.940 41.088 39.000 0.246 0.000 1.273 209 F HN -0.284 nan 8.300 nan 0.000 0.450 210 A N 1.490 124.526 122.820 0.361 0.000 2.356 210 A HA 0.783 5.099 4.320 -0.007 0.000 0.310 210 A C -1.586 176.173 177.584 0.291 0.000 1.075 210 A CA -0.736 51.458 52.037 0.261 0.000 0.746 210 A CB 1.277 20.385 19.000 0.180 0.000 1.221 210 A HN 0.536 nan 8.150 nan 0.000 0.443 211 V N 3.640 123.688 119.914 0.222 0.000 2.318 211 V HA 0.334 4.450 4.120 -0.007 0.000 0.271 211 V C -0.174 176.043 176.094 0.206 0.000 1.030 211 V CA -0.342 62.079 62.300 0.201 0.000 0.844 211 V CB 0.837 32.721 31.823 0.102 0.000 1.015 211 V HN 0.610 nan 8.190 nan 0.000 0.460 212 V N 4.515 124.596 119.914 0.279 0.000 2.435 212 V HA 0.354 4.469 4.120 -0.007 0.000 0.290 212 V C 0.294 176.519 176.094 0.218 0.000 1.030 212 V CA -1.019 61.402 62.300 0.203 0.000 0.881 212 V CB 1.682 33.534 31.823 0.050 0.000 0.983 212 V HN 0.867 nan 8.190 nan 0.000 0.445 213 N N 2.934 121.776 118.700 0.237 0.000 2.454 213 N HA 0.199 4.935 4.740 -0.007 0.000 0.254 213 N C 1.418 177.015 175.510 0.145 0.000 1.228 213 N CA 0.742 53.927 53.050 0.225 0.000 0.900 213 N CB 1.017 39.736 38.487 0.387 0.000 1.089 213 N HN 0.848 nan 8.380 nan 0.000 0.449 214 G N 2.020 110.847 108.800 0.046 0.000 2.476 214 G HA2 -0.372 3.584 3.960 -0.007 0.000 0.218 214 G HA3 -0.372 3.584 3.960 -0.007 0.000 0.218 214 G C 1.321 176.161 174.900 -0.101 0.000 1.164 214 G CA 0.948 46.018 45.100 -0.049 0.000 0.768 214 G HN 0.812 nan 8.290 nan 0.000 0.560 215 N N -0.053 118.552 118.700 -0.158 0.000 2.149 215 N HA -0.179 4.556 4.740 -0.007 0.000 0.188 215 N C 1.923 177.324 175.510 -0.181 0.000 1.019 215 N CA 1.532 54.436 53.050 -0.243 0.000 0.857 215 N CB -0.673 37.642 38.487 -0.286 0.000 0.997 215 N HN 0.534 nan 8.380 nan 0.000 0.426 216 Y N 0.988 121.300 120.300 0.020 0.000 2.337 216 Y HA 0.166 4.712 4.550 -0.007 0.000 0.293 216 Y C 2.921 178.792 175.900 -0.050 0.000 1.123 216 Y CA 0.674 58.765 58.100 -0.014 0.000 1.201 216 Y CB -0.083 38.363 38.460 -0.024 0.000 1.011 216 Y HN 0.180 nan 8.280 nan 0.000 0.545 217 A N 0.556 123.416 122.820 0.067 0.000 1.877 217 A HA -0.171 4.145 4.320 -0.007 0.000 0.216 217 A C 2.054 179.618 177.584 -0.034 0.000 1.186 217 A CA 1.632 53.624 52.037 -0.074 0.000 0.620 217 A CB -0.709 18.196 19.000 -0.158 0.000 0.822 217 A HN 0.356 nan 8.150 nan 0.000 0.443 218 I N 1.020 121.592 120.570 0.003 0.000 2.252 218 I HA -0.160 4.006 4.170 -0.007 0.000 0.245 218 I C 2.589 178.731 176.117 0.042 0.000 1.102 218 I CA 2.001 63.324 61.300 0.038 0.000 1.385 218 I CB -1.487 36.557 38.000 0.074 0.000 1.064 218 I HN 0.500 nan 8.210 nan 0.000 0.414 219 S N 0.097 115.824 115.700 0.045 0.000 2.607 219 S HA -0.033 4.432 4.470 -0.007 0.000 0.224 219 S C 1.543 176.176 174.600 0.055 0.000 0.969 219 S CA 0.601 58.836 58.200 0.059 0.000 0.927 219 S CB -0.519 62.726 63.200 0.076 0.000 0.772 219 S HN 0.509 nan 8.310 nan 0.000 0.533 220 S N -0.245 115.479 115.700 0.040 0.000 2.602 220 S HA 0.551 5.017 4.470 -0.007 0.000 0.240 220 S C 1.293 175.891 174.600 -0.002 0.000 0.992 220 S CA 0.184 58.395 58.200 0.017 0.000 0.971 220 S CB -0.288 62.915 63.200 0.004 0.000 0.855 220 S HN 1.303 nan 8.310 nan 0.000 0.481 221 G N 1.315 110.119 108.800 0.006 0.000 2.159 221 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.256 221 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.256 221 G C 0.010 174.906 174.900 -0.006 0.000 0.977 221 G CA 0.478 45.580 45.100 0.004 0.000 0.652 221 G HN 0.545 nan 8.290 nan 0.000 0.531 222 M N 0.018 119.599 119.600 -0.031 0.000 2.227 222 M HA 0.499 4.974 4.480 -0.007 0.000 0.316 222 M C 0.438 176.746 176.300 0.013 0.000 1.144 222 M CA -0.002 55.265 55.300 -0.056 0.000 1.121 222 M CB 0.896 33.366 32.600 -0.218 0.000 1.440 222 M HN -0.052 nan 8.290 nan 0.000 0.473 223 K N 1.746 122.188 120.400 0.071 0.000 2.316 223 K HA 0.387 4.703 4.320 -0.007 0.000 0.251 223 K C 0.399 177.131 176.600 0.220 0.000 0.934 223 K CA -0.504 55.855 56.287 0.120 0.000 0.802 223 K CB 2.049 34.606 32.500 0.095 0.000 1.171 223 K HN 0.690 nan 8.250 nan 0.000 0.426 224 L N 0.885 122.221 121.223 0.189 0.000 2.127 224 L HA -0.210 4.126 4.340 -0.007 0.000 0.211 224 L C 2.216 179.152 176.870 0.110 0.000 1.089 224 L CA 1.862 56.811 54.840 0.182 0.000 0.757 224 L CB -0.827 41.298 42.059 0.111 0.000 0.899 224 L HN 0.794 nan 8.230 nan 0.000 0.434 225 T N -3.933 110.677 114.554 0.094 0.000 3.072 225 T HA -0.111 4.235 4.350 -0.007 0.000 0.266 225 T C 1.371 176.111 174.700 0.068 0.000 1.127 225 T CA 0.688 62.820 62.100 0.052 0.000 1.107 225 T CB -0.192 68.704 68.868 0.046 0.000 0.910 225 T HN 0.424 nan 8.240 nan 0.000 0.513 226 E N 1.211 121.501 120.200 0.150 0.000 2.481 226 E HA 0.332 4.678 4.350 -0.007 0.000 0.195 226 E C 0.941 177.613 176.600 0.120 0.000 1.047 226 E CA -0.070 56.444 56.400 0.191 0.000 0.867 226 E CB 0.027 29.904 29.700 0.295 0.000 0.858 226 E HN 0.680 nan 8.360 nan 0.000 0.513 227 A N 1.013 123.751 122.820 -0.136 0.000 2.477 227 A HA 0.113 4.429 4.320 -0.007 0.000 0.246 227 A C 0.902 178.359 177.584 -0.211 0.000 1.078 227 A CA -0.065 51.643 52.037 -0.548 0.000 0.770 227 A CB 0.246 18.794 19.000 -0.754 0.000 1.011 227 A HN 0.215 nan 8.150 nan 0.000 0.494 228 L N 1.061 122.203 121.223 -0.135 0.000 2.341 228 L HA 0.228 4.563 4.340 -0.007 0.000 0.214 228 L C 0.041 176.929 176.870 0.031 0.000 1.115 228 L CA 0.694 55.528 54.840 -0.009 0.000 0.820 228 L CB -0.151 41.939 42.059 0.051 0.000 0.944 228 L HN 0.699 nan 8.230 nan 0.000 0.452 229 F N -0.072 119.727 119.950 -0.252 0.000 2.622 229 F HA 0.354 4.877 4.527 -0.007 0.000 0.318 229 F C -1.063 174.576 175.800 -0.270 0.000 1.135 229 F CA -0.692 57.159 58.000 -0.248 0.000 1.015 229 F CB 1.286 40.111 39.000 -0.293 0.000 1.275 229 F HN -0.209 nan 8.300 nan 0.000 0.457 230 Q N 3.480 122.840 119.800 -0.733 0.000 2.306 230 Q HA 0.275 4.611 4.340 -0.007 0.000 0.265 230 Q C -0.970 174.656 176.000 -0.623 0.000 1.022 230 Q CA -1.133 54.352 55.803 -0.529 0.000 0.853 230 Q CB 2.455 30.953 28.738 -0.400 0.000 1.327 230 Q HN 0.667 nan 8.270 nan 0.000 0.449 231 E N 3.723 123.722 120.200 -0.336 0.000 2.406 231 E HA -0.019 4.326 4.350 -0.007 0.000 0.258 231 E C -1.526 174.905 176.600 -0.282 0.000 1.043 231 E CA -1.346 54.909 56.400 -0.241 0.000 0.929 231 E CB 0.655 30.246 29.700 -0.182 0.000 0.969 231 E HN 0.327 nan 8.360 nan 0.000 0.462 232 P HA -0.086 nan 4.420 nan 0.000 0.222 232 P C 0.568 177.820 177.300 -0.079 0.000 1.153 232 P CA 0.316 63.321 63.100 -0.159 0.000 0.798 232 P CB 0.265 31.909 31.700 -0.093 0.000 0.796 233 S N -0.897 114.774 115.700 -0.047 0.000 2.576 233 S HA 0.116 4.582 4.470 -0.007 0.000 0.272 233 S C 0.311 174.859 174.600 -0.087 0.000 1.352 233 S CA -0.255 57.971 58.200 0.043 0.000 1.021 233 S CB -0.203 63.059 63.200 0.103 0.000 0.887 233 S HN -0.020 nan 8.310 nan 0.000 0.542 234 F N 1.490 121.442 119.950 0.003 0.000 2.688 234 F HA 0.386 4.909 4.527 -0.008 0.000 0.310 234 F C 1.811 177.586 175.800 -0.042 0.000 1.098 234 F CA 0.018 58.007 58.000 -0.018 0.000 1.228 234 F CB -0.022 38.957 39.000 -0.035 0.000 1.042 234 F HN 0.704 nan 8.300 nan 0.000 0.557 235 A N -1.079 121.762 122.820 0.035 0.000 2.209 235 A HA -0.083 4.233 4.320 -0.007 0.000 0.212 235 A C 0.714 178.042 177.584 -0.427 0.000 1.158 235 A CA 1.160 53.084 52.037 -0.190 0.000 0.742 235 A CB -0.805 17.994 19.000 -0.334 0.000 0.790 235 A HN 0.499 nan 8.150 nan 0.000 0.472 236 Y N -1.124 119.135 120.300 -0.068 0.000 2.660 236 Y HA 0.290 4.835 4.550 -0.008 0.000 0.254 236 Y C 0.365 176.248 175.900 -0.028 0.000 1.176 236 Y CA -0.751 57.279 58.100 -0.116 0.000 1.195 236 Y CB 0.236 38.516 38.460 -0.300 0.000 1.190 236 Y HN -0.047 nan 8.280 nan 0.000 0.535 237 V N 2.142 122.080 119.914 0.038 0.000 2.529 237 V HA -0.077 4.039 4.120 -0.007 0.000 0.292 237 V C 0.501 176.542 176.094 -0.087 0.000 1.028 237 V CA -0.289 61.980 62.300 -0.052 0.000 1.074 237 V CB -0.066 31.688 31.823 -0.114 0.000 0.958 237 V HN 0.446 nan 8.190 nan 0.000 0.481 238 N N 3.347 122.007 118.700 -0.067 0.000 2.416 238 N HA 0.152 4.887 4.740 -0.007 0.000 0.246 238 N C -0.966 174.361 175.510 -0.304 0.000 1.260 238 N CA 0.037 53.014 53.050 -0.121 0.000 0.897 238 N CB 0.637 39.004 38.487 -0.200 0.000 1.110 238 N HN 0.557 nan 8.380 nan 0.000 0.439 239 W N -0.053 121.057 121.300 -0.317 0.000 2.799 239 W HA 0.319 4.975 4.660 -0.006 0.000 0.349 239 W C 0.058 176.268 176.519 -0.514 0.000 1.100 239 W CA -0.643 56.481 57.345 -0.368 0.000 1.174 239 W CB 0.948 30.230 29.460 -0.297 0.000 1.427 239 W HN 0.348 nan 8.180 nan 0.000 0.547 240 S N 1.191 116.634 115.700 -0.429 0.000 2.585 240 S HA 0.904 5.369 4.470 -0.007 0.000 0.277 240 S C -0.456 173.912 174.600 -0.385 0.000 1.241 240 S CA -0.706 57.146 58.200 -0.580 0.000 1.041 240 S CB 1.552 64.028 63.200 -1.207 0.000 0.987 240 S HN 0.742 nan 8.310 nan 0.000 0.512 241 A N 1.408 124.072 122.820 -0.260 0.000 2.413 241 A HA 0.896 5.212 4.320 -0.007 0.000 0.307 241 A C -0.266 177.249 177.584 -0.115 0.000 1.087 241 A CA -0.574 51.356 52.037 -0.179 0.000 0.750 241 A CB 1.450 20.369 19.000 -0.136 0.000 1.296 241 A HN 2.001 nan 8.150 nan 0.000 0.423 242 V N -1.569 118.295 119.914 -0.083 0.000 3.206 242 V HA 0.624 4.740 4.120 -0.007 0.000 0.305 242 V C -0.637 175.453 176.094 -0.006 0.000 1.257 242 V CA -1.337 60.958 62.300 -0.009 0.000 1.057 242 V CB 1.451 33.282 31.823 0.012 0.000 1.075 242 V HN 0.852 nan 8.190 nan 0.000 0.443 243 K N 0.879 121.301 120.400 0.036 0.000 2.401 243 K HA 0.281 4.596 4.320 -0.007 0.000 0.278 243 K C 1.192 177.795 176.600 0.005 0.000 1.018 243 K CA 0.543 56.845 56.287 0.025 0.000 0.981 243 K CB 0.945 33.474 32.500 0.049 0.000 0.933 243 K HN 0.862 nan 8.250 nan 0.000 0.477 244 T N 2.030 116.577 114.554 -0.012 0.000 2.760 244 T HA -0.260 4.086 4.350 -0.007 0.000 0.269 244 T C 1.794 176.482 174.700 -0.020 0.000 1.047 244 T CA 1.763 63.846 62.100 -0.027 0.000 1.139 244 T CB -0.116 68.736 68.868 -0.027 0.000 0.855 244 T HN 0.758 nan 8.240 nan 0.000 0.471 245 A N 1.729 124.550 122.820 0.003 0.000 1.972 245 A HA -0.129 4.186 4.320 -0.007 0.000 0.219 245 A C 1.868 179.458 177.584 0.010 0.000 1.169 245 A CA 1.539 53.583 52.037 0.012 0.000 0.635 245 A CB -0.297 18.723 19.000 0.033 0.000 0.810 245 A HN 0.399 nan 8.150 nan 0.000 0.446 246 D N -1.164 119.246 120.400 0.016 0.000 2.339 246 D HA 0.037 4.673 4.640 -0.007 0.000 0.217 246 D C 1.517 177.708 176.300 -0.181 0.000 1.050 246 D CA 0.368 54.353 54.000 -0.025 0.000 0.856 246 D CB 0.127 41.013 40.800 0.143 0.000 0.922 246 D HN 0.263 nan 8.370 nan 0.000 0.518 247 K N 1.406 121.730 120.400 -0.125 0.000 2.144 247 K HA -0.211 4.104 4.320 -0.007 0.000 0.209 247 K C 1.122 177.622 176.600 -0.166 0.000 1.047 247 K CA 1.359 57.561 56.287 -0.141 0.000 0.927 247 K CB -0.117 32.330 32.500 -0.089 0.000 0.716 247 K HN -0.022 nan 8.250 nan 0.000 0.454 248 D N -0.625 119.690 120.400 -0.143 0.000 2.363 248 D HA 0.065 4.701 4.640 -0.007 0.000 0.214 248 D C -0.657 175.540 176.300 -0.170 0.000 1.093 248 D CA 0.048 53.971 54.000 -0.128 0.000 0.837 248 D CB 0.124 40.882 40.800 -0.071 0.000 0.948 248 D HN 0.239 nan 8.370 nan 0.000 0.507 249 S N -0.528 114.997 115.700 -0.292 0.000 2.576 249 S HA -0.050 4.415 4.470 -0.007 0.000 0.272 249 S C 1.254 175.657 174.600 -0.329 0.000 1.352 249 S CA -0.442 57.550 58.200 -0.346 0.000 1.021 249 S CB 1.537 64.334 63.200 -0.671 0.000 0.887 249 S HN 0.104 nan 8.310 nan 0.000 0.542 250 Q N 1.556 121.284 119.800 -0.120 0.000 2.123 250 Q HA -0.028 4.308 4.340 -0.007 0.000 0.199 250 Q C 1.875 177.923 176.000 0.080 0.000 0.966 250 Q CA 2.047 57.859 55.803 0.015 0.000 0.845 250 Q CB -0.328 28.486 28.738 0.128 0.000 0.907 250 Q HN 0.961 nan 8.270 nan 0.000 0.439 251 W N -0.378 120.982 121.300 0.100 0.000 2.402 251 W HA -0.086 4.569 4.660 -0.008 0.000 0.286 251 W C 1.151 177.613 176.519 -0.095 0.000 1.221 251 W CA 0.471 57.787 57.345 -0.049 0.000 1.257 251 W CB -0.715 28.682 29.460 -0.107 0.000 1.120 251 W HN 0.256 nan 8.180 nan 0.000 0.551 252 L N 2.281 123.010 121.223 -0.823 0.000 2.109 252 L HA -0.041 4.294 4.340 -0.007 0.000 0.207 252 L C 2.758 179.511 176.870 -0.194 0.000 1.086 252 L CA 2.152 56.569 54.840 -0.706 0.000 0.760 252 L CB -0.988 40.435 42.059 -1.060 0.000 0.910 252 L HN -0.065 nan 8.230 nan 0.000 0.437 253 K N -0.751 119.550 120.400 -0.165 0.000 2.097 253 K HA -0.189 4.127 4.320 -0.007 0.000 0.206 253 K C 1.611 178.224 176.600 0.021 0.000 1.049 253 K CA 1.735 57.996 56.287 -0.044 0.000 0.933 253 K CB -0.122 32.361 32.500 -0.028 0.000 0.717 253 K HN 0.391 nan 8.250 nan 0.000 0.442 254 D N 0.117 120.556 120.400 0.064 0.000 2.183 254 D HA -0.104 4.532 4.640 -0.007 0.000 0.203 254 D C 1.900 178.256 176.300 0.093 0.000 0.969 254 D CA 0.864 54.933 54.000 0.114 0.000 0.842 254 D CB 0.180 41.123 40.800 0.238 0.000 0.957 254 D HN 0.066 nan 8.370 nan 0.000 0.484 255 V N 1.094 121.083 119.914 0.124 0.000 2.379 255 V HA -0.176 3.939 4.120 -0.007 0.000 0.245 255 V C 2.802 178.972 176.094 0.127 0.000 1.044 255 V CA 2.005 64.448 62.300 0.240 0.000 1.036 255 V CB -0.638 31.448 31.823 0.438 0.000 0.664 255 V HN 0.324 nan 8.190 nan 0.000 0.453 256 T N 0.371 114.927 114.554 0.004 0.000 2.867 256 T HA -0.218 4.128 4.350 -0.007 0.000 0.268 256 T C 1.692 176.227 174.700 -0.276 0.000 1.057 256 T CA 1.701 63.563 62.100 -0.396 0.000 1.136 256 T CB -0.338 68.484 68.868 -0.077 0.000 0.874 256 T HN 0.781 nan 8.240 nan 0.000 0.466 257 E N 0.966 121.110 120.200 -0.093 0.000 2.285 257 E HA 0.153 4.499 4.350 -0.007 0.000 0.194 257 E C 2.346 178.907 176.600 -0.065 0.000 0.997 257 E CA 0.704 57.072 56.400 -0.054 0.000 0.845 257 E CB -0.457 29.239 29.700 -0.006 0.000 0.782 257 E HN 0.633 nan 8.360 nan 0.000 0.491 258 A N 0.889 123.661 122.820 -0.080 0.000 1.969 258 A HA -0.112 4.204 4.320 -0.007 0.000 0.218 258 A C 1.331 178.710 177.584 -0.341 0.000 1.169 258 A CA 0.826 52.781 52.037 -0.137 0.000 0.635 258 A CB -0.695 18.235 19.000 -0.117 0.000 0.810 258 A HN 0.365 nan 8.150 nan 0.000 0.445 259 Y N -0.244 119.764 120.300 -0.487 0.000 2.471 259 Y HA 0.139 4.685 4.550 -0.007 0.000 0.286 259 Y C 1.323 177.064 175.900 -0.265 0.000 1.188 259 Y CA 0.412 58.029 58.100 -0.805 0.000 1.286 259 Y CB 0.366 38.271 38.460 -0.925 0.000 1.072 259 Y HN 0.352 nan 8.280 nan 0.000 0.517 260 N N -1.224 117.504 118.700 0.045 0.000 2.116 260 N HA 0.038 4.774 4.740 -0.007 0.000 0.230 260 N C 0.063 175.593 175.510 0.034 0.000 1.326 260 N CA 0.237 53.401 53.050 0.191 0.000 0.867 260 N CB 0.573 39.155 38.487 0.158 0.000 1.174 260 N HN 0.103 nan 8.380 nan 0.000 0.506 261 S N 0.143 115.872 115.700 0.048 0.000 2.600 261 S HA 0.180 4.646 4.470 -0.007 0.000 0.265 261 S C 0.895 175.471 174.600 -0.039 0.000 1.325 261 S CA -0.198 58.004 58.200 0.003 0.000 1.002 261 S CB 1.408 64.623 63.200 0.024 0.000 0.921 261 S HN -0.041 nan 8.310 nan 0.000 0.554 262 D N 1.200 121.559 120.400 -0.068 0.000 2.178 262 D HA -0.054 4.582 4.640 -0.007 0.000 0.201 262 D C 2.148 178.409 176.300 -0.064 0.000 0.980 262 D CA 1.558 55.496 54.000 -0.104 0.000 0.842 262 D CB -0.732 40.017 40.800 -0.085 0.000 0.948 262 D HN 0.692 nan 8.370 nan 0.000 0.472 263 A N 0.716 123.532 122.820 -0.006 0.000 1.877 263 A HA -0.174 4.141 4.320 -0.007 0.000 0.216 263 A C 2.057 179.691 177.584 0.084 0.000 1.186 263 A CA 0.908 52.961 52.037 0.026 0.000 0.620 263 A CB -0.936 18.082 19.000 0.030 0.000 0.822 263 A HN 0.219 nan 8.150 nan 0.000 0.443 264 F N 0.785 120.732 119.950 -0.005 0.000 2.146 264 F HA -0.092 4.431 4.527 -0.008 0.000 0.298 264 F C 2.093 177.986 175.800 0.154 0.000 1.096 264 F CA 1.925 59.988 58.000 0.105 0.000 1.275 264 F CB -0.164 38.891 39.000 0.091 0.000 1.008 264 F HN 0.131 nan 8.300 nan 0.000 0.480 265 K N -0.004 120.309 120.400 -0.144 0.000 2.097 265 K HA -0.107 4.208 4.320 -0.007 0.000 0.206 265 K C 2.287 178.784 176.600 -0.171 0.000 1.049 265 K CA 1.160 57.218 56.287 -0.382 0.000 0.933 265 K CB -0.478 31.645 32.500 -0.628 0.000 0.717 265 K HN 0.331 nan 8.250 nan 0.000 0.442 266 A N 0.827 123.582 122.820 -0.109 0.000 1.897 266 A HA -0.185 4.130 4.320 -0.007 0.000 0.215 266 A C 2.076 179.651 177.584 -0.015 0.000 1.181 266 A CA 1.172 53.172 52.037 -0.062 0.000 0.620 266 A CB -0.718 18.250 19.000 -0.054 0.000 0.821 266 A HN 0.440 nan 8.150 nan 0.000 0.443 267 Y N 0.871 121.083 120.300 -0.147 0.000 2.097 267 Y HA -0.133 4.412 4.550 -0.009 0.000 0.282 267 Y C 2.556 178.343 175.900 -0.189 0.000 1.152 267 Y CA 1.509 59.511 58.100 -0.165 0.000 1.136 267 Y CB -0.715 37.641 38.460 -0.174 0.000 0.975 267 Y HN 0.277 nan 8.280 nan 0.000 0.498 268 A N 0.111 122.678 122.820 -0.422 0.000 1.933 268 A HA -0.257 4.058 4.320 -0.007 0.000 0.218 268 A C 2.356 179.843 177.584 -0.162 0.000 1.175 268 A CA 1.799 53.637 52.037 -0.331 0.000 0.628 268 A CB -1.454 17.487 19.000 -0.099 0.000 0.814 268 A HN 0.794 nan 8.150 nan 0.000 0.444 269 H N 0.759 119.741 119.070 -0.146 0.000 2.387 269 H HA -0.141 4.412 4.556 -0.005 0.000 0.299 269 H C 1.945 177.186 175.328 -0.145 0.000 1.099 269 H CA 2.013 58.011 56.048 -0.084 0.000 1.315 269 H CB 0.035 29.762 29.762 -0.058 0.000 1.380 269 H HN 0.658 nan 8.280 nan 0.000 0.513 270 K N -0.245 120.081 120.400 -0.123 0.000 2.242 270 K HA -0.001 4.315 4.320 -0.007 0.000 0.200 270 K C 2.258 178.635 176.600 -0.370 0.000 1.050 270 K CA -0.062 56.114 56.287 -0.186 0.000 0.981 270 K CB 0.114 32.570 32.500 -0.074 0.000 0.795 270 K HN 0.014 nan 8.250 nan 0.000 0.477 271 R N 0.149 120.288 120.500 -0.602 0.000 2.127 271 R HA 0.077 4.412 4.340 -0.007 0.000 0.217 271 R C -0.039 175.549 176.300 -1.188 0.000 1.074 271 R CA 0.769 56.282 56.100 -0.977 0.000 0.991 271 R CB 0.165 29.538 30.300 -1.546 0.000 0.895 271 R HN 0.173 nan 8.270 nan 0.000 0.450 272 F N 1.037 120.641 119.950 -0.578 0.000 2.597 272 F HA 0.330 4.852 4.527 -0.007 0.000 0.336 272 F C -0.057 175.431 175.800 -0.520 0.000 1.432 272 F CA -0.924 56.589 58.000 -0.812 0.000 1.120 272 F CB 0.325 38.575 39.000 -1.249 0.000 1.253 272 F HN -0.179 nan 8.300 nan 0.000 0.546 273 E N 0.423 120.495 120.200 -0.213 0.000 2.414 273 E HA 0.370 4.715 4.350 -0.007 0.000 0.263 273 E C 1.316 177.956 176.600 0.067 0.000 1.000 273 E CA 1.094 57.423 56.400 -0.117 0.000 0.914 273 E CB 0.557 30.162 29.700 -0.159 0.000 0.948 273 E HN 0.758 nan 8.360 nan 0.000 0.444 274 G N 3.218 112.074 108.800 0.094 0.000 2.195 274 G HA2 -0.312 3.643 3.960 -0.007 0.000 0.246 274 G HA3 -0.312 3.643 3.960 -0.007 0.000 0.246 274 G C -0.190 174.851 174.900 0.235 0.000 0.984 274 G CA 0.110 45.296 45.100 0.143 0.000 0.633 274 G HN 0.607 nan 8.290 nan 0.000 0.525 275 Y N 1.112 121.424 120.300 0.019 0.000 2.336 275 Y HA 0.426 4.973 4.550 -0.006 0.000 0.331 275 Y C 1.260 177.166 175.900 0.010 0.000 1.211 275 Y CA -0.494 57.612 58.100 0.010 0.000 1.346 275 Y CB 0.665 39.144 38.460 0.033 0.000 1.271 275 Y HN -0.062 nan 8.280 nan 0.000 0.538 276 K N 1.808 122.239 120.400 0.051 0.000 2.322 276 K HA 0.198 4.513 4.320 -0.007 0.000 0.283 276 K C -0.428 176.234 176.600 0.104 0.000 1.042 276 K CA -0.280 56.030 56.287 0.038 0.000 0.958 276 K CB 0.789 33.155 32.500 -0.223 0.000 0.984 276 K HN 0.540 nan 8.250 nan 0.000 0.473 277 S N 3.542 119.347 115.700 0.175 0.000 2.610 277 S HA 0.289 4.755 4.470 -0.007 0.000 0.273 277 S C -2.341 172.145 174.600 -0.190 0.000 1.274 277 S CA -1.352 56.827 58.200 -0.035 0.000 1.023 277 S CB 0.963 64.248 63.200 0.142 0.000 0.962 277 S HN 0.395 nan 8.310 nan 0.000 0.523 278 P HA 0.100 nan 4.420 nan 0.000 0.265 278 P C 0.145 177.258 177.300 -0.310 0.000 1.193 278 P CA 0.026 62.778 63.100 -0.581 0.000 0.765 278 P CB 0.378 31.495 31.700 -0.972 0.000 0.823 279 A N 4.431 127.129 122.820 -0.202 0.000 1.940 279 A HA -0.208 4.107 4.320 -0.007 0.000 0.219 279 A C 2.126 179.693 177.584 -0.027 0.000 1.176 279 A CA 2.111 54.084 52.037 -0.107 0.000 0.631 279 A CB -1.557 17.393 19.000 -0.083 0.000 0.814 279 A HN 0.558 nan 8.150 nan 0.000 0.446 280 A N -1.279 121.529 122.820 -0.021 0.000 2.024 280 A HA -0.041 4.274 4.320 -0.007 0.000 0.220 280 A C 0.999 178.749 177.584 0.276 0.000 1.164 280 A CA 0.817 52.920 52.037 0.110 0.000 0.643 280 A CB -0.564 18.511 19.000 0.124 0.000 0.806 280 A HN 0.625 nan 8.150 nan 0.000 0.451 281 W N 0.000 121.310 121.300 0.017 0.000 2.388 281 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 281 W CA 0.000 57.364 57.345 0.032 0.000 1.226 281 W CB 0.000 29.498 29.460 0.063 0.000 1.126 281 W HN 0.000 nan 8.180 nan 0.000 0.535