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 1rlm_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVKVIVTDMD GTFLNDAKTY NQPRFMAQYQ ELKKRGIKFV VASGNQYYQL DATA SEQUENCE ISFFPELKDE ISFVAENGAL VYEHGKQLFH GELTRHESRI VIGELLKDKQ DATA SEQUENCE LNFVACGLQS AYVSENAPEA FVALMAKHYH RLKPVKDYQE IDDVLFKFSL DATA SEQUENCE NLPDEQIPLV IDKLHVALDG IMKPVTSGFG FIDLIIPGLH KANGISRLLK DATA SEQUENCE RWDLSPQNVV AIGDSGNDAE MLKMARYSFA MGNAAENIKQ IARYATDDNN DATA SEQUENCE HEGALNVIQA VLDNTYPFN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.670 177.584 0.144 0.000 1.274 2 A CA 0.000 52.110 52.037 0.122 0.000 0.836 2 A CB 0.000 19.050 19.000 0.084 0.000 0.831 3 V N 3.983 123.929 119.914 0.053 0.000 2.394 3 V HA 0.501 4.622 4.120 0.001 0.000 0.282 3 V C 0.415 176.508 176.094 -0.001 0.000 1.031 3 V CA -0.246 62.069 62.300 0.026 0.000 0.881 3 V CB 1.653 33.383 31.823 -0.154 0.000 0.982 3 V HN 0.880 nan 8.190 nan 0.000 0.451 4 K N 3.164 123.586 120.400 0.036 0.000 2.481 4 K HA 0.373 4.693 4.320 0.001 0.000 0.210 4 K C -0.705 175.889 176.600 -0.010 0.000 1.161 4 K CA 0.315 56.600 56.287 -0.003 0.000 1.023 4 K CB 1.685 34.197 32.500 0.019 0.000 0.971 4 K HN 0.444 nan 8.250 nan 0.000 0.577 5 V N 1.745 121.686 119.914 0.045 0.000 2.891 5 V HA 0.462 4.583 4.120 0.001 0.000 0.304 5 V C -0.999 175.145 176.094 0.083 0.000 1.171 5 V CA -0.819 61.522 62.300 0.068 0.000 0.943 5 V CB 2.844 34.769 31.823 0.170 0.000 1.037 5 V HN -0.036 nan 8.190 nan 0.000 0.427 6 I N 3.854 124.469 120.570 0.075 0.000 2.447 6 I HA 0.582 4.753 4.170 0.001 0.000 0.287 6 I C -0.902 175.193 176.117 -0.036 0.000 1.023 6 I CA -0.838 60.513 61.300 0.084 0.000 1.083 6 I CB 2.115 40.214 38.000 0.165 0.000 1.245 6 I HN 0.300 nan 8.210 nan 0.000 0.434 7 V N 4.615 124.502 119.914 -0.044 0.000 2.495 7 V HA 0.553 4.674 4.120 0.001 0.000 0.298 7 V C -0.054 175.956 176.094 -0.140 0.000 1.031 7 V CA -0.420 61.775 62.300 -0.174 0.000 0.871 7 V CB 1.910 33.692 31.823 -0.070 0.000 0.988 7 V HN 0.758 nan 8.190 nan 0.000 0.432 8 T N 2.303 116.686 114.554 -0.285 0.000 2.900 8 T HA 0.426 4.776 4.350 0.001 0.000 0.295 8 T C -0.909 173.708 174.700 -0.139 0.000 1.044 8 T CA -0.475 61.546 62.100 -0.131 0.000 0.995 8 T CB 1.730 70.579 68.868 -0.031 0.000 1.072 8 T HN 0.889 nan 8.240 nan 0.000 0.473 9 D N 2.620 123.004 120.400 -0.026 0.000 2.383 9 D HA 0.344 4.985 4.640 0.001 0.000 0.248 9 D C 0.961 177.255 176.300 -0.010 0.000 1.170 9 D CA -0.378 53.611 54.000 -0.019 0.000 0.977 9 D CB 0.708 41.525 40.800 0.029 0.000 1.120 9 D HN 0.298 nan 8.370 nan 0.000 0.481 10 M N 0.027 119.605 119.600 -0.036 0.000 2.961 10 M HA 0.114 4.594 4.480 0.001 0.000 0.224 10 M C -0.111 176.162 176.300 -0.046 0.000 1.418 10 M CA 0.420 55.679 55.300 -0.068 0.000 1.341 10 M CB -0.767 31.711 32.600 -0.202 0.000 1.087 10 M HN 0.379 nan 8.290 nan 0.000 0.554 11 D N 1.275 121.649 120.400 -0.043 0.000 2.450 11 D HA 0.258 4.899 4.640 0.001 0.000 0.247 11 D C 1.031 177.371 176.300 0.066 0.000 1.162 11 D CA 1.117 55.129 54.000 0.020 0.000 0.879 11 D CB 0.546 41.403 40.800 0.094 0.000 1.163 11 D HN 0.709 nan 8.370 nan 0.000 0.472 12 G N 2.210 111.053 108.800 0.071 0.000 2.168 12 G HA2 -0.304 3.657 3.960 0.001 0.000 0.263 12 G HA3 -0.304 3.657 3.960 0.001 0.000 0.263 12 G C 0.844 175.790 174.900 0.076 0.000 0.977 12 G CA 0.929 46.079 45.100 0.082 0.000 0.659 12 G HN 0.565 nan 8.290 nan 0.000 0.533 13 T N -1.370 113.225 114.554 0.069 0.000 2.964 13 T HA 0.350 4.701 4.350 0.001 0.000 0.161 13 T C 1.406 176.157 174.700 0.085 0.000 0.859 13 T CA 0.521 62.675 62.100 0.090 0.000 1.015 13 T CB -0.213 68.719 68.868 0.106 0.000 2.138 13 T HN 0.215 nan 8.240 nan 0.000 0.367 14 F N 1.441 121.357 119.950 -0.056 0.000 2.250 14 F HA 0.176 4.703 4.527 0.001 0.000 0.301 14 F C 0.167 175.897 175.800 -0.117 0.000 1.077 14 F CA 0.821 58.759 58.000 -0.104 0.000 1.348 14 F CB -0.017 38.883 39.000 -0.167 0.000 1.040 14 F HN 0.033 nan 8.300 nan 0.000 0.509 15 L N 0.949 122.164 121.223 -0.014 0.000 2.334 15 L HA 0.221 4.562 4.340 0.001 0.000 0.275 15 L C 0.032 176.888 176.870 -0.023 0.000 1.036 15 L CA -0.774 54.036 54.840 -0.049 0.000 0.807 15 L CB 0.859 42.863 42.059 -0.093 0.000 1.231 15 L HN 0.136 nan 8.230 nan 0.000 0.438 16 N N 0.152 118.844 118.700 -0.014 0.000 2.405 16 N HA 0.099 4.839 4.740 0.001 0.000 0.269 16 N C 0.341 175.862 175.510 0.019 0.000 1.249 16 N CA -0.430 52.617 53.050 -0.006 0.000 0.974 16 N CB 0.265 38.734 38.487 -0.029 0.000 1.204 16 N HN 0.418 nan 8.380 nan 0.000 0.565 17 D N -0.727 119.685 120.400 0.021 0.000 2.228 17 D HA -0.125 4.516 4.640 0.001 0.000 0.203 17 D C 1.099 177.427 176.300 0.048 0.000 0.988 17 D CA 1.637 55.660 54.000 0.039 0.000 0.864 17 D CB -0.442 40.374 40.800 0.027 0.000 0.928 17 D HN 0.716 nan 8.370 nan 0.000 0.469 18 A N 0.200 123.040 122.820 0.034 0.000 2.278 18 A HA 0.001 4.322 4.320 0.001 0.000 0.212 18 A C 0.502 178.127 177.584 0.068 0.000 1.213 18 A CA 0.050 52.112 52.037 0.042 0.000 0.840 18 A CB -0.004 19.007 19.000 0.019 0.000 0.866 18 A HN -0.058 nan 8.150 nan 0.000 0.489 19 K N 0.046 120.493 120.400 0.078 0.000 3.192 19 K HA -0.138 4.183 4.320 0.001 0.000 0.278 19 K C 0.178 176.900 176.600 0.204 0.000 1.164 19 K CA 1.413 57.777 56.287 0.129 0.000 0.816 19 K CB -3.011 29.600 32.500 0.185 0.000 1.256 19 K HN 0.926 nan 8.250 nan 0.000 0.497 20 T N -2.491 112.137 114.554 0.122 0.000 2.907 20 T HA 0.815 5.166 4.350 0.001 0.000 0.290 20 T C -0.205 174.558 174.700 0.107 0.000 1.066 20 T CA -0.728 61.443 62.100 0.118 0.000 1.012 20 T CB 2.426 71.297 68.868 0.005 0.000 1.184 20 T HN 0.295 nan 8.240 nan 0.000 0.522 21 Y N -0.767 119.474 120.300 -0.098 0.000 2.644 21 Y HA 0.679 5.230 4.550 0.001 0.000 0.338 21 Y C -0.492 175.325 175.900 -0.138 0.000 1.119 21 Y CA -1.492 56.477 58.100 -0.219 0.000 1.060 21 Y CB 1.073 39.255 38.460 -0.463 0.000 1.294 21 Y HN 0.586 nan 8.280 nan 0.000 0.472 22 N N 2.142 120.805 118.700 -0.061 0.000 2.549 22 N HA 0.062 4.802 4.740 0.001 0.000 0.267 22 N C 0.310 175.812 175.510 -0.014 0.000 1.182 22 N CA 0.488 53.496 53.050 -0.069 0.000 1.019 22 N CB 0.569 39.052 38.487 -0.007 0.000 1.380 22 N HN 0.900 nan 8.380 nan 0.000 0.505 23 Q N 2.090 121.745 119.800 -0.241 0.000 2.050 23 Q HA -0.109 4.231 4.340 0.001 0.000 0.202 23 Q C -0.809 175.250 176.000 0.099 0.000 0.980 23 Q CA 1.519 57.260 55.803 -0.105 0.000 0.840 23 Q CB -0.471 28.100 28.738 -0.279 0.000 0.898 23 Q HN 0.529 nan 8.270 nan 0.000 0.424 24 P HA -0.157 nan 4.420 nan 0.000 0.216 24 P C 0.988 178.324 177.300 0.061 0.000 1.153 24 P CA 1.111 64.233 63.100 0.037 0.000 0.848 24 P CB -0.066 31.636 31.700 0.003 0.000 0.787 25 R N -1.134 119.410 120.500 0.074 0.000 2.073 25 R HA -0.148 4.192 4.340 0.001 0.000 0.234 25 R C 2.173 178.549 176.300 0.127 0.000 1.134 25 R CA 1.379 57.525 56.100 0.077 0.000 0.952 25 R CB -0.952 29.389 30.300 0.069 0.000 0.850 25 R HN 0.077 nan 8.270 nan 0.000 0.433 26 F N 0.982 120.991 119.950 0.099 0.000 2.134 26 F HA -0.200 4.328 4.527 0.001 0.000 0.299 26 F C 2.042 177.924 175.800 0.137 0.000 1.097 26 F CA 1.392 59.482 58.000 0.150 0.000 1.264 26 F CB -0.120 39.083 39.000 0.338 0.000 1.001 26 F HN -0.001 nan 8.300 nan 0.000 0.479 27 M N 0.475 120.081 119.600 0.010 0.000 2.108 27 M HA -0.164 4.316 4.480 0.001 0.000 0.261 27 M C 2.516 178.747 176.300 -0.116 0.000 1.066 27 M CA 1.670 56.921 55.300 -0.081 0.000 1.107 27 M CB -2.019 30.620 32.600 0.066 0.000 1.356 27 M HN 0.338 nan 8.290 nan 0.000 0.406 28 A N -0.228 122.545 122.820 -0.078 0.000 1.898 28 A HA -0.186 4.134 4.320 0.001 0.000 0.216 28 A C 2.112 179.612 177.584 -0.139 0.000 1.181 28 A CA 1.406 53.394 52.037 -0.082 0.000 0.620 28 A CB -0.649 18.324 19.000 -0.046 0.000 0.819 28 A HN 0.589 nan 8.150 nan 0.000 0.442 29 Q N -1.859 117.840 119.800 -0.168 0.000 2.061 29 Q HA -0.228 4.112 4.340 0.001 0.000 0.204 29 Q C 2.054 177.876 176.000 -0.297 0.000 0.984 29 Q CA 1.893 57.579 55.803 -0.195 0.000 0.846 29 Q CB -0.434 28.221 28.738 -0.138 0.000 0.902 29 Q HN 0.813 nan 8.270 nan 0.000 0.421 30 Y N 1.712 121.636 120.300 -0.627 0.000 2.165 30 Y HA -0.288 4.263 4.550 0.001 0.000 0.286 30 Y C 2.241 177.943 175.900 -0.329 0.000 1.155 30 Y CA 1.629 59.358 58.100 -0.619 0.000 1.164 30 Y CB -0.064 37.856 38.460 -0.899 0.000 0.978 30 Y HN 0.081 nan 8.280 nan 0.000 0.513 31 Q N 0.085 119.676 119.800 -0.349 0.000 2.170 31 Q HA -0.213 4.127 4.340 0.001 0.000 0.203 31 Q C 2.161 177.973 176.000 -0.314 0.000 0.976 31 Q CA 1.825 57.435 55.803 -0.322 0.000 0.858 31 Q CB -0.346 28.308 28.738 -0.140 0.000 0.907 31 Q HN 0.568 nan 8.270 nan 0.000 0.433 32 E N 0.611 120.653 120.200 -0.263 0.000 2.107 32 E HA -0.052 4.299 4.350 0.001 0.000 0.191 32 E C 2.004 178.455 176.600 -0.249 0.000 0.982 32 E CA 0.557 56.830 56.400 -0.212 0.000 0.809 32 E CB -0.200 29.402 29.700 -0.163 0.000 0.756 32 E HN 0.274 nan 8.360 nan 0.000 0.459 33 L N 0.544 121.579 121.223 -0.315 0.000 1.994 33 L HA -0.180 4.161 4.340 0.001 0.000 0.208 33 L C 2.724 179.392 176.870 -0.337 0.000 1.071 33 L CA 1.732 56.393 54.840 -0.298 0.000 0.745 33 L CB -0.564 41.323 42.059 -0.286 0.000 0.892 33 L HN 0.162 nan 8.230 nan 0.000 0.431 34 K N 0.828 120.917 120.400 -0.519 0.000 2.063 34 K HA -0.277 4.044 4.320 0.001 0.000 0.208 34 K C 2.229 178.671 176.600 -0.264 0.000 1.048 34 K CA 1.812 57.837 56.287 -0.436 0.000 0.928 34 K CB -0.045 32.115 32.500 -0.566 0.000 0.713 34 K HN 0.136 nan 8.250 nan 0.000 0.442 35 K N 0.698 120.953 120.400 -0.242 0.000 2.063 35 K HA -0.154 4.167 4.320 0.001 0.000 0.208 35 K C 1.776 178.290 176.600 -0.143 0.000 1.048 35 K CA 1.508 57.696 56.287 -0.165 0.000 0.928 35 K CB 0.024 32.436 32.500 -0.146 0.000 0.713 35 K HN 0.133 nan 8.250 nan 0.000 0.442 36 R N -0.760 119.646 120.500 -0.157 0.000 2.313 36 R HA 0.058 4.399 4.340 0.001 0.000 0.199 36 R C 0.793 177.013 176.300 -0.132 0.000 0.958 36 R CA 0.538 56.559 56.100 -0.131 0.000 1.047 36 R CB 0.261 30.481 30.300 -0.132 0.000 0.955 36 R HN 0.508 nan 8.270 nan 0.000 0.481 37 G N 1.794 110.500 108.800 -0.156 0.000 2.176 37 G HA2 -0.274 3.686 3.960 0.001 0.000 0.252 37 G HA3 -0.274 3.686 3.960 0.001 0.000 0.252 37 G C 0.083 174.880 174.900 -0.172 0.000 1.024 37 G CA -0.111 44.894 45.100 -0.159 0.000 0.755 37 G HN 0.269 nan 8.290 nan 0.000 0.507 38 I N 0.457 120.924 120.570 -0.171 0.000 2.342 38 I HA 0.283 4.454 4.170 0.001 0.000 0.291 38 I C 0.803 176.835 176.117 -0.141 0.000 1.010 38 I CA -0.560 60.653 61.300 -0.146 0.000 1.308 38 I CB 1.096 39.022 38.000 -0.124 0.000 1.400 38 I HN -0.008 nan 8.210 nan 0.000 0.488 39 K N 5.399 125.695 120.400 -0.174 0.000 2.154 39 K HA 0.374 4.695 4.320 0.001 0.000 0.264 39 K C -0.895 175.736 176.600 0.051 0.000 1.008 39 K CA -0.336 55.849 56.287 -0.170 0.000 0.937 39 K CB 1.129 33.295 32.500 -0.558 0.000 1.002 39 K HN 0.315 nan 8.250 nan 0.000 0.469 40 F N 2.219 122.150 119.950 -0.032 0.000 2.482 40 F HA 0.412 4.939 4.527 0.001 0.000 0.331 40 F C -1.137 174.594 175.800 -0.115 0.000 1.115 40 F CA -0.801 57.186 58.000 -0.022 0.000 0.955 40 F CB 1.179 40.226 39.000 0.079 0.000 1.136 40 F HN 0.109 nan 8.300 nan 0.000 0.452 41 V N 6.186 125.597 119.914 -0.839 0.000 2.709 41 V HA 0.481 4.602 4.120 0.001 0.000 0.308 41 V C -0.919 174.570 176.094 -1.008 0.000 1.062 41 V CA -0.979 60.898 62.300 -0.705 0.000 0.901 41 V CB 1.761 33.434 31.823 -0.250 0.000 1.003 41 V HN 0.556 nan 8.190 nan 0.000 0.425 42 V N 3.559 122.933 119.914 -0.898 0.000 2.370 42 V HA 0.764 4.885 4.120 0.001 0.000 0.279 42 V C 0.373 176.285 176.094 -0.303 0.000 1.029 42 V CA -0.274 61.616 62.300 -0.683 0.000 0.870 42 V CB 1.463 32.869 31.823 -0.695 0.000 0.984 42 V HN 1.020 nan 8.190 nan 0.000 0.451 43 A N 4.161 126.854 122.820 -0.211 0.000 2.310 43 A HA 0.837 5.157 4.320 0.001 0.000 0.304 43 A C -0.217 177.338 177.584 -0.049 0.000 1.231 43 A CA -0.341 51.644 52.037 -0.088 0.000 0.799 43 A CB 1.392 20.347 19.000 -0.074 0.000 1.162 43 A HN 0.814 nan 8.150 nan 0.000 0.486 44 S N 1.202 116.895 115.700 -0.011 0.000 2.607 44 S HA 0.639 5.110 4.470 0.001 0.000 0.273 44 S C 0.841 175.446 174.600 0.009 0.000 1.148 44 S CA 0.247 58.442 58.200 -0.009 0.000 0.833 44 S CB 1.340 64.521 63.200 -0.032 0.000 1.130 44 S HN 1.292 nan 8.310 nan 0.000 0.470 45 G N 1.738 110.540 108.800 0.004 0.000 2.880 45 G HA2 0.102 4.063 3.960 0.001 0.000 0.209 45 G HA3 0.102 4.063 3.960 0.001 0.000 0.209 45 G C 0.378 175.278 174.900 -0.000 0.000 1.157 45 G CA -0.174 44.940 45.100 0.023 0.000 0.779 45 G HN 0.624 nan 8.290 nan 0.000 0.539 46 N N 0.655 119.318 118.700 -0.063 0.000 2.371 46 N HA 0.076 4.816 4.740 0.001 0.000 0.243 46 N C 0.328 175.758 175.510 -0.134 0.000 1.287 46 N CA -0.101 52.835 53.050 -0.190 0.000 0.911 46 N CB 0.422 38.796 38.487 -0.188 0.000 1.142 46 N HN 0.264 nan 8.380 nan 0.000 0.451 47 Q N 0.211 119.857 119.800 -0.256 0.000 2.364 47 Q HA -0.094 4.247 4.340 0.001 0.000 0.267 47 Q C 0.643 176.618 176.000 -0.042 0.000 0.999 47 Q CA -0.137 55.667 55.803 0.002 0.000 0.886 47 Q CB 0.376 29.167 28.738 0.088 0.000 1.243 47 Q HN 0.602 nan 8.270 nan 0.000 0.415 48 Y N 4.510 124.736 120.300 -0.124 0.000 2.114 48 Y HA -0.336 4.215 4.550 0.001 0.000 0.282 48 Y C 0.884 176.462 175.900 -0.538 0.000 1.165 48 Y CA 2.162 60.026 58.100 -0.393 0.000 1.148 48 Y CB -0.263 37.886 38.460 -0.518 0.000 0.972 48 Y HN 0.787 nan 8.280 nan 0.000 0.504 49 Y N 0.046 120.180 120.300 -0.277 0.000 2.333 49 Y HA -0.226 4.325 4.550 0.001 0.000 0.290 49 Y C 2.816 178.495 175.900 -0.369 0.000 1.144 49 Y CA 1.645 59.539 58.100 -0.342 0.000 1.228 49 Y CB -0.402 38.008 38.460 -0.082 0.000 0.985 49 Y HN 0.264 nan 8.280 nan 0.000 0.542 50 Q N 0.592 120.207 119.800 -0.310 0.000 2.123 50 Q HA -0.104 4.237 4.340 0.001 0.000 0.196 50 Q C 2.096 177.917 176.000 -0.298 0.000 0.958 50 Q CA 0.950 56.380 55.803 -0.622 0.000 0.841 50 Q CB -0.176 28.188 28.738 -0.625 0.000 0.915 50 Q HN 0.548 nan 8.270 nan 0.000 0.455 51 L N 1.322 122.412 121.223 -0.222 0.000 2.042 51 L HA -0.204 4.136 4.340 0.001 0.000 0.210 51 L C 2.596 179.482 176.870 0.028 0.000 1.076 51 L CA 1.417 56.257 54.840 -0.000 0.000 0.749 51 L CB -0.712 41.314 42.059 -0.054 0.000 0.893 51 L HN 0.329 nan 8.230 nan 0.000 0.432 52 I N -2.678 117.598 120.570 -0.490 0.000 2.756 52 I HA -0.146 4.025 4.170 0.001 0.000 0.262 52 I C 2.573 178.625 176.117 -0.108 0.000 1.225 52 I CA 1.217 62.285 61.300 -0.387 0.000 1.472 52 I CB -0.494 37.026 38.000 -0.800 0.000 1.094 52 I HN 0.227 nan 8.210 nan 0.000 0.454 53 S N 1.112 116.714 115.700 -0.164 0.000 2.474 53 S HA -0.040 4.430 4.470 0.001 0.000 0.235 53 S C 1.528 175.931 174.600 -0.328 0.000 0.997 53 S CA 0.681 58.752 58.200 -0.215 0.000 0.949 53 S CB -0.882 62.184 63.200 -0.223 0.000 0.766 53 S HN 0.563 nan 8.310 nan 0.000 0.517 54 F N 0.313 120.202 119.950 -0.102 0.000 2.754 54 F HA 0.418 4.946 4.527 0.001 0.000 0.297 54 F C 0.253 175.740 175.800 -0.522 0.000 1.122 54 F CA -0.245 57.583 58.000 -0.288 0.000 1.400 54 F CB 0.141 38.864 39.000 -0.461 0.000 1.117 54 F HN 0.164 nan 8.300 nan 0.000 0.587 55 F N -0.749 119.348 119.950 0.244 0.000 2.623 55 F HA 0.344 4.872 4.527 0.001 0.000 0.361 55 F C -1.956 173.916 175.800 0.120 0.000 1.469 55 F CA -1.986 56.144 58.000 0.216 0.000 1.126 55 F CB -0.010 39.133 39.000 0.239 0.000 1.221 55 F HN -0.194 nan 8.300 nan 0.000 0.536 56 P HA -0.182 nan 4.420 nan 0.000 0.217 56 P C 0.971 178.329 177.300 0.097 0.000 1.148 56 P CA 1.632 64.780 63.100 0.081 0.000 0.828 56 P CB 0.255 31.969 31.700 0.023 0.000 0.783 57 E N -1.503 118.771 120.200 0.124 0.000 2.489 57 E HA 0.128 4.478 4.350 0.001 0.000 0.193 57 E C 1.209 177.872 176.600 0.106 0.000 1.057 57 E CA 0.294 56.755 56.400 0.103 0.000 0.866 57 E CB 0.011 29.768 29.700 0.095 0.000 0.916 57 E HN 0.299 nan 8.360 nan 0.000 0.500 58 L N 0.067 121.377 121.223 0.145 0.000 3.217 58 L HA 0.123 4.464 4.340 0.001 0.000 0.288 58 L C 1.885 178.824 176.870 0.115 0.000 1.202 58 L CA -0.146 54.739 54.840 0.075 0.000 1.027 58 L CB 0.265 42.300 42.059 -0.040 0.000 1.427 58 L HN -0.083 nan 8.230 nan 0.000 0.600 59 K N 1.261 121.780 120.400 0.198 0.000 2.144 59 K HA -0.260 4.061 4.320 0.001 0.000 0.209 59 K C 0.612 177.343 176.600 0.218 0.000 1.047 59 K CA 2.139 58.574 56.287 0.246 0.000 0.927 59 K CB 0.058 32.613 32.500 0.092 0.000 0.716 59 K HN 0.315 nan 8.250 nan 0.000 0.454 60 D N 0.028 120.488 120.400 0.099 0.000 2.350 60 D HA 0.010 4.650 4.640 0.001 0.000 0.213 60 D C 1.313 177.530 176.300 -0.139 0.000 1.031 60 D CA 0.361 54.380 54.000 0.031 0.000 0.861 60 D CB 0.417 41.219 40.800 0.003 0.000 0.926 60 D HN 0.450 nan 8.370 nan 0.000 0.520 61 E N 0.303 120.460 120.200 -0.071 0.000 2.099 61 E HA 0.081 4.432 4.350 0.001 0.000 0.191 61 E C 1.413 178.058 176.600 0.075 0.000 0.962 61 E CA 0.040 56.384 56.400 -0.092 0.000 0.826 61 E CB 0.658 30.407 29.700 0.083 0.000 0.788 61 E HN 0.306 nan 8.360 nan 0.000 0.461 62 I N -0.892 119.700 120.570 0.037 0.000 3.276 62 I HA 0.256 4.426 4.170 0.001 0.000 0.306 62 I C 0.033 176.125 176.117 -0.041 0.000 1.060 62 I CA -0.595 60.690 61.300 -0.026 0.000 1.133 62 I CB 1.132 38.983 38.000 -0.249 0.000 1.473 62 I HN -0.239 nan 8.210 nan 0.000 0.649 63 S N 1.033 116.632 115.700 -0.168 0.000 2.568 63 S HA 0.719 5.190 4.470 0.001 0.000 0.302 63 S C -0.975 173.400 174.600 -0.374 0.000 1.082 63 S CA -0.339 57.853 58.200 -0.012 0.000 1.009 63 S CB 1.420 64.767 63.200 0.246 0.000 1.069 63 S HN 0.434 nan 8.310 nan 0.000 0.500 64 F N 0.690 120.690 119.950 0.084 0.000 2.547 64 F HA 0.470 4.998 4.527 0.001 0.000 0.316 64 F C -0.374 175.463 175.800 0.062 0.000 1.121 64 F CA -0.850 57.175 58.000 0.041 0.000 0.911 64 F CB 1.639 40.713 39.000 0.124 0.000 1.179 64 F HN 0.172 nan 8.300 nan 0.000 0.443 65 V N 3.801 123.809 119.914 0.156 0.000 2.257 65 V HA 0.648 4.769 4.120 0.001 0.000 0.269 65 V C 0.212 176.371 176.094 0.109 0.000 1.040 65 V CA -0.539 61.819 62.300 0.096 0.000 0.813 65 V CB 0.391 32.220 31.823 0.010 0.000 1.065 65 V HN 0.869 nan 8.190 nan 0.000 0.457 66 A N 2.978 125.885 122.820 0.145 0.000 2.252 66 A HA 0.733 5.054 4.320 0.001 0.000 0.305 66 A C 0.808 178.412 177.584 0.033 0.000 1.097 66 A CA -0.348 51.755 52.037 0.110 0.000 0.849 66 A CB 0.284 19.385 19.000 0.168 0.000 1.142 66 A HN 0.765 nan 8.150 nan 0.000 0.499 67 E N 0.774 121.000 120.200 0.044 0.000 2.403 67 E HA -0.242 4.109 4.350 0.001 0.000 0.241 67 E C -0.229 176.379 176.600 0.013 0.000 1.201 67 E CA 0.972 57.395 56.400 0.039 0.000 0.721 67 E CB -1.669 27.984 29.700 -0.078 0.000 1.245 67 E HN 0.771 nan 8.360 nan 0.000 0.392 68 N N -1.927 116.793 118.700 0.034 0.000 2.800 68 N HA -0.268 4.473 4.740 0.001 0.000 0.250 68 N C 0.869 176.399 175.510 0.034 0.000 1.078 68 N CA 2.288 55.367 53.050 0.047 0.000 0.804 68 N CB -1.365 37.168 38.487 0.077 0.000 1.135 68 N HN 0.817 nan 8.380 nan 0.000 0.565 69 G N -2.042 106.761 108.800 0.006 0.000 2.192 69 G HA2 -0.122 3.839 3.960 0.001 0.000 0.193 69 G HA3 -0.122 3.839 3.960 0.001 0.000 0.193 69 G C 0.846 175.753 174.900 0.011 0.000 0.999 69 G CA 0.731 45.832 45.100 0.002 0.000 0.659 69 G HN 0.897 nan 8.290 nan 0.000 0.503 70 A N -0.541 122.212 122.820 -0.111 0.000 2.119 70 A HA 0.656 4.977 4.320 0.001 0.000 0.216 70 A C 0.950 178.266 177.584 -0.448 0.000 1.152 70 A CA 1.318 53.166 52.037 -0.315 0.000 0.708 70 A CB 0.148 18.728 19.000 -0.700 0.000 0.805 70 A HN 1.057 nan 8.150 nan 0.000 0.460 71 L N 0.657 121.739 121.223 -0.235 0.000 2.482 71 L HA 0.483 4.823 4.340 0.001 0.000 0.269 71 L C -1.924 174.990 176.870 0.074 0.000 0.967 71 L CA -0.577 54.203 54.840 -0.100 0.000 0.851 71 L CB 2.210 44.221 42.059 -0.080 0.000 1.242 71 L HN -0.063 nan 8.230 nan 0.000 0.404 72 V N 4.266 124.240 119.914 0.101 0.000 2.540 72 V HA 0.479 4.600 4.120 0.001 0.000 0.302 72 V C -1.156 174.971 176.094 0.055 0.000 1.035 72 V CA -0.582 61.793 62.300 0.125 0.000 0.873 72 V CB 1.929 33.802 31.823 0.083 0.000 0.992 72 V HN 0.475 nan 8.190 nan 0.000 0.428 73 Y N 1.994 122.323 120.300 0.047 0.000 2.429 73 Y HA 0.609 5.159 4.550 0.001 0.000 0.342 73 Y C 0.247 176.241 175.900 0.156 0.000 1.004 73 Y CA -0.673 57.464 58.100 0.062 0.000 1.075 73 Y CB 1.971 40.467 38.460 0.060 0.000 1.214 73 Y HN 0.564 nan 8.280 nan 0.000 0.455 74 E N 2.135 122.506 120.200 0.285 0.000 2.241 74 E HA 0.185 4.536 4.350 0.001 0.000 0.263 74 E C -1.100 175.741 176.600 0.402 0.000 0.882 74 E CA -0.771 55.821 56.400 0.320 0.000 0.769 74 E CB 0.682 30.506 29.700 0.207 0.000 1.185 74 E HN 0.822 nan 8.360 nan 0.000 0.415 75 H N 2.775 122.020 119.070 0.291 0.000 2.626 75 H HA -0.263 4.293 4.556 0.001 0.000 0.317 75 H C 0.868 176.340 175.328 0.240 0.000 1.140 75 H CA 2.014 58.205 56.048 0.239 0.000 1.134 75 H CB -1.197 28.685 29.762 0.200 0.000 1.486 75 H HN 0.962 nan 8.280 nan 0.000 0.417 76 G N -0.270 108.706 108.800 0.293 0.000 2.184 76 G HA2 -0.322 3.638 3.960 0.001 0.000 0.264 76 G HA3 -0.322 3.638 3.960 0.001 0.000 0.264 76 G C 0.205 175.320 174.900 0.358 0.000 0.975 76 G CA 0.508 45.783 45.100 0.292 0.000 0.642 76 G HN 0.630 nan 8.290 nan 0.000 0.536 77 K N 0.241 120.827 120.400 0.310 0.000 2.345 77 K HA 0.423 4.743 4.320 0.001 0.000 0.255 77 K C 0.112 176.600 176.600 -0.187 0.000 0.934 77 K CA -0.726 55.635 56.287 0.124 0.000 0.801 77 K CB 1.913 34.469 32.500 0.093 0.000 1.137 77 K HN 0.245 nan 8.250 nan 0.000 0.424 78 Q N 3.040 122.470 119.800 -0.618 0.000 2.255 78 Q HA -0.044 4.296 4.340 0.001 0.000 0.280 78 Q C 0.245 176.003 176.000 -0.403 0.000 1.068 78 Q CA 0.033 55.211 55.803 -1.043 0.000 0.911 78 Q CB 0.559 28.768 28.738 -0.882 0.000 1.157 78 Q HN 0.570 nan 8.270 nan 0.000 0.380 79 L N 6.377 127.424 121.223 -0.293 0.000 2.357 79 L HA 0.421 4.761 4.340 0.001 0.000 0.211 79 L C -0.620 176.272 176.870 0.036 0.000 1.075 79 L CA 0.968 55.755 54.840 -0.088 0.000 0.830 79 L CB 0.469 42.495 42.059 -0.055 0.000 0.996 79 L HN 0.700 nan 8.230 nan 0.000 0.467 80 F N -0.292 119.559 119.950 -0.164 0.000 2.725 80 F HA 0.475 5.002 4.527 0.001 0.000 0.309 80 F C -1.502 174.265 175.800 -0.054 0.000 1.132 80 F CA -0.723 57.203 58.000 -0.125 0.000 0.957 80 F CB 0.713 39.628 39.000 -0.142 0.000 1.286 80 F HN 0.262 nan 8.300 nan 0.000 0.440 81 H N 1.768 120.032 119.070 -1.344 0.000 2.954 81 H HA 0.726 5.282 4.556 0.001 0.000 0.361 81 H C -0.474 174.144 175.328 -1.183 0.000 1.122 81 H CA -0.701 54.774 56.048 -0.955 0.000 1.217 81 H CB 1.245 30.836 29.762 -0.284 0.000 1.776 81 H HN 0.868 nan 8.280 nan 0.000 0.533 82 G N 0.624 109.082 108.800 -0.568 0.000 2.621 82 G HA2 0.448 4.409 3.960 0.001 0.000 0.271 82 G HA3 0.448 4.409 3.960 0.001 0.000 0.271 82 G C -0.947 174.047 174.900 0.157 0.000 1.236 82 G CA -0.517 44.480 45.100 -0.172 0.000 0.958 82 G HN 0.914 nan 8.290 nan 0.000 0.512 83 E N -0.752 119.533 120.200 0.143 0.000 2.388 83 E HA 0.263 4.614 4.350 0.001 0.000 0.289 83 E C -1.435 175.241 176.600 0.126 0.000 0.944 83 E CA -0.610 55.888 56.400 0.163 0.000 0.792 83 E CB 1.412 31.172 29.700 0.101 0.000 1.239 83 E HN 0.346 nan 8.360 nan 0.000 0.412 84 L N 3.304 124.604 121.223 0.130 0.000 2.312 84 L HA 0.402 4.743 4.340 0.001 0.000 0.281 84 L C 0.845 177.762 176.870 0.079 0.000 1.070 84 L CA -0.560 54.352 54.840 0.120 0.000 0.805 84 L CB 1.512 43.669 42.059 0.163 0.000 1.174 84 L HN 0.708 nan 8.230 nan 0.000 0.434 85 T N -0.787 113.804 114.554 0.061 0.000 2.802 85 T HA 0.132 4.482 4.350 0.001 0.000 0.305 85 T C 1.345 176.069 174.700 0.041 0.000 1.053 85 T CA -0.510 61.603 62.100 0.022 0.000 1.058 85 T CB 0.813 69.677 68.868 -0.007 0.000 0.988 85 T HN 0.507 nan 8.240 nan 0.000 0.539 86 R N 0.417 120.918 120.500 0.002 0.000 2.091 86 R HA -0.119 4.222 4.340 0.001 0.000 0.238 86 R C 2.271 178.665 176.300 0.157 0.000 1.136 86 R CA 1.994 58.124 56.100 0.051 0.000 0.959 86 R CB -0.897 29.412 30.300 0.014 0.000 0.856 86 R HN 0.832 nan 8.270 nan 0.000 0.437 87 H N 0.051 119.136 119.070 0.024 0.000 2.326 87 H HA -0.060 4.497 4.556 0.001 0.000 0.301 87 H C 2.063 177.402 175.328 0.018 0.000 1.081 87 H CA 0.862 56.920 56.048 0.016 0.000 1.334 87 H CB 0.164 29.932 29.762 0.010 0.000 1.385 87 H HN 0.333 nan 8.280 nan 0.000 0.504 88 E N 0.546 120.842 120.200 0.160 0.000 2.049 88 E HA -0.190 4.160 4.350 0.001 0.000 0.198 88 E C 2.554 179.210 176.600 0.093 0.000 1.007 88 E CA 1.671 58.132 56.400 0.101 0.000 0.809 88 E CB -0.005 29.754 29.700 0.098 0.000 0.749 88 E HN 0.427 nan 8.360 nan 0.000 0.450 89 S N 0.853 116.635 115.700 0.136 0.000 2.383 89 S HA -0.167 4.304 4.470 0.001 0.000 0.227 89 S C 1.998 176.663 174.600 0.109 0.000 1.026 89 S CA 0.807 59.121 58.200 0.191 0.000 0.981 89 S CB -0.184 63.152 63.200 0.227 0.000 0.818 89 S HN 0.118 nan 8.310 nan 0.000 0.472 90 R N 1.126 121.679 120.500 0.088 0.000 2.096 90 R HA 0.040 4.380 4.340 0.001 0.000 0.235 90 R C 2.191 178.481 176.300 -0.018 0.000 1.127 90 R CA 1.532 57.661 56.100 0.048 0.000 0.968 90 R CB -0.507 29.826 30.300 0.056 0.000 0.861 90 R HN 0.567 nan 8.270 nan 0.000 0.440 91 I N 0.173 120.726 120.570 -0.027 0.000 2.202 91 I HA -0.235 3.935 4.170 0.001 0.000 0.242 91 I C 2.377 178.408 176.117 -0.143 0.000 1.091 91 I CA 0.836 62.093 61.300 -0.072 0.000 1.368 91 I CB -0.218 37.752 38.000 -0.050 0.000 1.058 91 I HN -0.053 nan 8.210 nan 0.000 0.410 92 V N 1.263 121.064 119.914 -0.188 0.000 2.295 92 V HA -0.289 3.831 4.120 0.001 0.000 0.246 92 V C 2.341 178.113 176.094 -0.537 0.000 1.049 92 V CA 1.911 63.981 62.300 -0.383 0.000 1.024 92 V CB -0.408 31.102 31.823 -0.521 0.000 0.648 92 V HN 0.328 nan 8.190 nan 0.000 0.447 93 I N 0.551 120.854 120.570 -0.444 0.000 2.226 93 I HA -0.190 3.981 4.170 0.001 0.000 0.245 93 I C 2.597 178.548 176.117 -0.276 0.000 1.100 93 I CA 1.732 62.790 61.300 -0.404 0.000 1.374 93 I CB -0.948 37.004 38.000 -0.080 0.000 1.057 93 I HN 0.428 nan 8.210 nan 0.000 0.413 94 G N 0.180 108.880 108.800 -0.168 0.000 2.440 94 G HA2 -0.310 3.650 3.960 0.001 0.000 0.218 94 G HA3 -0.310 3.650 3.960 0.001 0.000 0.218 94 G C 1.530 176.342 174.900 -0.147 0.000 1.154 94 G CA 0.882 45.914 45.100 -0.113 0.000 0.767 94 G HN 0.286 nan 8.290 nan 0.000 0.552 95 E N 0.294 120.377 120.200 -0.195 0.000 2.072 95 E HA 0.002 4.353 4.350 0.001 0.000 0.191 95 E C 2.627 179.090 176.600 -0.229 0.000 0.985 95 E CA 0.572 56.859 56.400 -0.189 0.000 0.801 95 E CB -0.375 29.208 29.700 -0.195 0.000 0.750 95 E HN 0.453 nan 8.360 nan 0.000 0.452 96 L N -0.355 120.644 121.223 -0.372 0.000 2.017 96 L HA -0.184 4.157 4.340 0.001 0.000 0.208 96 L C 2.118 178.843 176.870 -0.242 0.000 1.073 96 L CA 0.547 55.118 54.840 -0.448 0.000 0.745 96 L CB -0.445 41.013 42.059 -1.001 0.000 0.894 96 L HN 0.217 nan 8.230 nan 0.000 0.432 97 L N 0.015 121.134 121.223 -0.173 0.000 2.265 97 L HA -0.188 4.153 4.340 0.001 0.000 0.215 97 L C 2.321 179.185 176.870 -0.011 0.000 1.117 97 L CA 1.557 56.396 54.840 -0.002 0.000 0.782 97 L CB -0.836 41.246 42.059 0.039 0.000 0.914 97 L HN 0.181 nan 8.230 nan 0.000 0.441 98 K N -0.929 119.440 120.400 -0.052 0.000 2.360 98 K HA -0.108 4.213 4.320 0.001 0.000 0.201 98 K C 0.407 176.990 176.600 -0.029 0.000 1.046 98 K CA 0.519 56.783 56.287 -0.039 0.000 0.945 98 K CB -0.019 32.448 32.500 -0.055 0.000 0.750 98 K HN 0.171 nan 8.250 nan 0.000 0.464 99 D N 1.031 121.413 120.400 -0.031 0.000 2.479 99 D HA 0.050 4.691 4.640 0.001 0.000 0.247 99 D C 0.229 176.530 176.300 0.002 0.000 1.119 99 D CA -0.159 53.829 54.000 -0.021 0.000 0.922 99 D CB 0.672 41.451 40.800 -0.035 0.000 1.014 99 D HN -0.210 nan 8.370 nan 0.000 0.510 100 K N 1.825 122.229 120.400 0.007 0.000 2.585 100 K HA -0.141 4.180 4.320 0.001 0.000 0.194 100 K C 1.131 177.732 176.600 0.002 0.000 1.037 100 K CA 0.446 56.743 56.287 0.016 0.000 0.964 100 K CB 0.237 32.745 32.500 0.013 0.000 0.787 100 K HN 0.374 nan 8.250 nan 0.000 0.488 101 Q N 0.142 119.936 119.800 -0.010 0.000 2.217 101 Q HA 0.131 4.471 4.340 0.001 0.000 0.217 101 Q C -0.590 175.383 176.000 -0.045 0.000 0.844 101 Q CA -0.038 55.748 55.803 -0.027 0.000 0.957 101 Q CB 0.484 29.208 28.738 -0.024 0.000 1.127 101 Q HN 0.097 nan 8.270 nan 0.000 0.503 102 L N 1.767 122.975 121.223 -0.024 0.000 2.264 102 L HA 0.467 4.807 4.340 0.001 0.000 0.289 102 L C -1.213 175.645 176.870 -0.020 0.000 1.044 102 L CA -0.094 54.734 54.840 -0.020 0.000 0.807 102 L CB 0.856 42.919 42.059 0.007 0.000 1.192 102 L HN 0.012 nan 8.230 nan 0.000 0.425 103 N N 5.918 124.496 118.700 -0.204 0.000 2.438 103 N HA 0.517 5.258 4.740 0.001 0.000 0.282 103 N C -0.949 174.420 175.510 -0.234 0.000 1.037 103 N CA -0.033 52.683 53.050 -0.557 0.000 0.942 103 N CB 1.417 38.998 38.487 -1.511 0.000 1.136 103 N HN 0.548 nan 8.380 nan 0.000 0.481 104 F N -1.032 118.877 119.950 -0.069 0.000 2.643 104 F HA 0.766 5.294 4.527 0.001 0.000 0.314 104 F C -1.214 174.838 175.800 0.421 0.000 1.096 104 F CA -1.033 57.112 58.000 0.242 0.000 0.953 104 F CB 0.876 39.927 39.000 0.086 0.000 1.345 104 F HN 0.036 nan 8.300 nan 0.000 0.468 105 V N 1.528 121.734 119.914 0.487 0.000 2.680 105 V HA 0.820 4.940 4.120 0.001 0.000 0.309 105 V C -0.379 175.913 176.094 0.330 0.000 1.052 105 V CA -0.775 61.679 62.300 0.256 0.000 0.908 105 V CB 1.641 33.419 31.823 -0.076 0.000 1.001 105 V HN 1.169 nan 8.190 nan 0.000 0.431 106 A N 2.792 125.783 122.820 0.285 0.000 2.260 106 A HA 0.577 4.897 4.320 0.001 0.000 0.314 106 A C -0.247 177.293 177.584 -0.072 0.000 1.257 106 A CA -0.296 51.762 52.037 0.034 0.000 0.871 106 A CB 0.208 19.374 19.000 0.277 0.000 1.166 106 A HN 0.884 nan 8.150 nan 0.000 0.522 107 C N 2.812 121.961 119.300 -0.251 0.000 2.285 107 C HA 0.754 5.215 4.460 0.001 0.000 0.335 107 C C 1.134 175.932 174.990 -0.320 0.000 1.267 107 C CA -0.220 58.729 59.018 -0.115 0.000 1.762 107 C CB 0.006 27.831 27.740 0.142 0.000 2.365 107 C HN 1.009 nan 8.230 nan 0.000 0.527 108 G N 1.396 110.033 108.800 -0.271 0.000 2.685 108 G HA2 0.530 4.491 3.960 0.001 0.000 0.298 108 G HA3 0.530 4.491 3.960 0.001 0.000 0.298 108 G C 0.250 174.881 174.900 -0.448 0.000 1.277 108 G CA -0.562 44.224 45.100 -0.525 0.000 0.986 108 G HN 0.591 nan 8.290 nan 0.000 0.487 109 L N -0.562 120.411 121.223 -0.416 0.000 2.017 109 L HA -0.021 4.320 4.340 0.001 0.000 0.208 109 L C 2.558 179.495 176.870 0.111 0.000 1.073 109 L CA 1.990 56.808 54.840 -0.036 0.000 0.745 109 L CB -0.239 41.727 42.059 -0.156 0.000 0.894 109 L HN 0.457 nan 8.230 nan 0.000 0.432 110 Q N -1.264 118.566 119.800 0.050 0.000 2.250 110 Q HA 0.172 4.512 4.340 0.001 0.000 0.200 110 Q C 0.947 176.938 176.000 -0.014 0.000 0.941 110 Q CA 0.806 56.645 55.803 0.060 0.000 0.872 110 Q CB 0.354 29.115 28.738 0.040 0.000 0.965 110 Q HN 0.514 nan 8.270 nan 0.000 0.480 111 S N -1.909 113.745 115.700 -0.077 0.000 2.636 111 S HA 0.685 5.156 4.470 0.001 0.000 0.268 111 S C -1.857 172.434 174.600 -0.515 0.000 1.159 111 S CA -0.189 57.825 58.200 -0.309 0.000 0.815 111 S CB 1.123 64.031 63.200 -0.487 0.000 1.130 111 S HN 0.163 nan 8.310 nan 0.000 0.471 112 A N 0.859 123.356 122.820 -0.539 0.000 2.299 112 A HA 0.899 5.220 4.320 0.001 0.000 0.332 112 A C -1.830 175.276 177.584 -0.797 0.000 1.131 112 A CA -0.384 51.370 52.037 -0.471 0.000 0.844 112 A CB 0.531 19.370 19.000 -0.268 0.000 1.251 112 A HN 0.739 nan 8.150 nan 0.000 0.486 113 Y N -1.116 119.158 120.300 -0.045 0.000 2.524 113 Y HA 0.643 5.194 4.550 0.001 0.000 0.347 113 Y C -0.202 175.726 175.900 0.046 0.000 1.005 113 Y CA -0.864 57.230 58.100 -0.011 0.000 1.025 113 Y CB 2.246 40.709 38.460 0.005 0.000 1.275 113 Y HN 0.596 nan 8.280 nan 0.000 0.460 114 V N 1.216 121.189 119.914 0.099 0.000 2.971 114 V HA 0.528 4.649 4.120 0.001 0.000 0.309 114 V C -0.534 175.445 176.094 -0.192 0.000 1.130 114 V CA -0.738 61.597 62.300 0.057 0.000 0.964 114 V CB 2.282 34.154 31.823 0.082 0.000 1.029 114 V HN 0.855 nan 8.190 nan 0.000 0.427 115 S N 2.917 118.426 115.700 -0.318 0.000 2.552 115 S HA 0.059 4.530 4.470 0.001 0.000 0.289 115 S C 1.211 175.732 174.600 -0.131 0.000 1.304 115 S CA 0.741 58.719 58.200 -0.369 0.000 1.063 115 S CB 0.611 63.709 63.200 -0.171 0.000 0.848 115 S HN 0.992 nan 8.310 nan 0.000 0.499 116 E N 3.386 123.511 120.200 -0.125 0.000 2.515 116 E HA -0.081 4.270 4.350 0.001 0.000 0.201 116 E C 0.492 177.078 176.600 -0.024 0.000 1.071 116 E CA 0.654 57.020 56.400 -0.056 0.000 0.880 116 E CB -0.158 29.509 29.700 -0.055 0.000 0.828 116 E HN 0.577 nan 8.360 nan 0.000 0.540 117 N N 0.715 119.401 118.700 -0.022 0.000 2.203 117 N HA 0.166 4.907 4.740 0.001 0.000 0.207 117 N C -0.147 175.378 175.510 0.026 0.000 1.130 117 N CA 0.300 53.352 53.050 0.003 0.000 0.861 117 N CB 0.951 39.439 38.487 0.001 0.000 1.005 117 N HN 0.189 nan 8.380 nan 0.000 0.507 118 A N 2.012 124.862 122.820 0.050 0.000 2.386 118 A HA 0.418 4.739 4.320 0.001 0.000 0.248 118 A C -2.064 175.595 177.584 0.124 0.000 1.082 118 A CA -0.730 51.368 52.037 0.102 0.000 0.789 118 A CB -0.303 18.843 19.000 0.244 0.000 1.025 118 A HN -0.046 nan 8.150 nan 0.000 0.490 119 P HA 0.067 nan 4.420 nan 0.000 0.268 119 P C 0.704 178.104 177.300 0.167 0.000 1.205 119 P CA -0.030 63.146 63.100 0.127 0.000 0.771 119 P CB 0.596 32.363 31.700 0.113 0.000 0.858 120 E N 2.783 123.047 120.200 0.107 0.000 2.085 120 E HA -0.263 4.088 4.350 0.001 0.000 0.194 120 E C 1.670 178.330 176.600 0.099 0.000 0.994 120 E CA 1.503 57.955 56.400 0.087 0.000 0.801 120 E CB -0.293 29.442 29.700 0.057 0.000 0.743 120 E HN 0.506 nan 8.360 nan 0.000 0.453 121 A N 0.363 123.253 122.820 0.116 0.000 1.969 121 A HA -0.151 4.169 4.320 0.001 0.000 0.218 121 A C 1.944 179.626 177.584 0.163 0.000 1.169 121 A CA 1.169 53.278 52.037 0.120 0.000 0.635 121 A CB -0.759 18.308 19.000 0.113 0.000 0.810 121 A HN 0.524 nan 8.150 nan 0.000 0.445 122 F N 0.719 120.706 119.950 0.060 0.000 2.113 122 F HA -0.106 4.422 4.527 0.001 0.000 0.297 122 F C 2.164 178.024 175.800 0.100 0.000 1.103 122 F CA 1.793 59.839 58.000 0.077 0.000 1.248 122 F CB -0.398 38.637 39.000 0.059 0.000 0.999 122 F HN 0.016 nan 8.300 nan 0.000 0.475 123 V N 0.702 120.588 119.914 -0.047 0.000 2.343 123 V HA -0.269 3.852 4.120 0.001 0.000 0.247 123 V C 2.783 178.832 176.094 -0.074 0.000 1.051 123 V CA 1.732 63.955 62.300 -0.129 0.000 1.036 123 V CB -1.656 30.168 31.823 0.002 0.000 0.654 123 V HN 0.476 nan 8.190 nan 0.000 0.451 124 A N -0.033 122.785 122.820 -0.003 0.000 1.902 124 A HA -0.180 4.141 4.320 0.001 0.000 0.217 124 A C 2.157 179.773 177.584 0.053 0.000 1.181 124 A CA 2.047 54.100 52.037 0.027 0.000 0.623 124 A CB -0.532 18.494 19.000 0.043 0.000 0.818 124 A HN 0.461 nan 8.150 nan 0.000 0.443 125 L N -1.019 120.235 121.223 0.052 0.000 2.027 125 L HA -0.093 4.247 4.340 0.001 0.000 0.206 125 L C 2.194 179.171 176.870 0.177 0.000 1.074 125 L CA 2.019 56.937 54.840 0.129 0.000 0.745 125 L CB -0.528 41.611 42.059 0.134 0.000 0.898 125 L HN 0.277 nan 8.230 nan 0.000 0.433 126 M N -0.415 119.179 119.600 -0.009 0.000 2.296 126 M HA 0.000 4.481 4.480 0.001 0.000 0.265 126 M C 2.328 178.779 176.300 0.252 0.000 1.064 126 M CA 1.340 56.697 55.300 0.095 0.000 1.109 126 M CB -1.656 30.793 32.600 -0.252 0.000 1.396 126 M HN 0.453 nan 8.290 nan 0.000 0.430 127 A N 0.268 123.171 122.820 0.138 0.000 2.070 127 A HA -0.149 4.172 4.320 0.001 0.000 0.220 127 A C 2.163 179.882 177.584 0.225 0.000 1.159 127 A CA 1.316 53.448 52.037 0.158 0.000 0.656 127 A CB -0.533 18.505 19.000 0.063 0.000 0.800 127 A HN 0.490 nan 8.150 nan 0.000 0.453 128 K N -1.291 119.244 120.400 0.225 0.000 2.486 128 K HA 0.007 4.327 4.320 0.001 0.000 0.194 128 K C 0.982 177.590 176.600 0.014 0.000 1.033 128 K CA 0.820 57.215 56.287 0.180 0.000 1.004 128 K CB -0.044 32.557 32.500 0.168 0.000 0.798 128 K HN 0.662 nan 8.250 nan 0.000 0.495 129 H N -1.845 117.241 119.070 0.026 0.000 3.058 129 H HA 0.109 4.665 4.556 0.001 0.000 0.258 129 H C -0.472 174.460 175.328 -0.660 0.000 1.015 129 H CA 0.197 56.063 56.048 -0.304 0.000 1.210 129 H CB 0.840 30.363 29.762 -0.398 0.000 1.481 129 H HN 0.008 nan 8.280 nan 0.000 0.492 130 Y N 0.805 121.198 120.300 0.154 0.000 2.488 130 Y HA 0.232 4.782 4.550 0.001 0.000 0.330 130 Y C 0.780 176.784 175.900 0.173 0.000 1.013 130 Y CA -0.536 57.630 58.100 0.109 0.000 1.304 130 Y CB 0.455 38.958 38.460 0.072 0.000 1.098 130 Y HN 0.153 nan 8.280 nan 0.000 0.498 131 H N 1.156 120.272 119.070 0.076 0.000 2.524 131 H HA 0.103 4.660 4.556 0.001 0.000 0.282 131 H C 0.394 175.719 175.328 -0.006 0.000 1.016 131 H CA 0.466 56.526 56.048 0.020 0.000 1.270 131 H CB 0.558 30.311 29.762 -0.015 0.000 1.394 131 H HN 0.309 nan 8.280 nan 0.000 0.568 132 R N 1.417 121.995 120.500 0.129 0.000 2.287 132 R HA 0.256 4.597 4.340 0.001 0.000 0.316 132 R C -1.617 174.656 176.300 -0.045 0.000 1.050 132 R CA -0.542 55.537 56.100 -0.035 0.000 0.983 132 R CB 1.042 31.243 30.300 -0.165 0.000 1.140 132 R HN -0.016 nan 8.270 nan 0.000 0.528 133 L N 3.106 124.290 121.223 -0.064 0.000 2.446 133 L HA 0.387 4.728 4.340 0.001 0.000 0.268 133 L C -1.153 175.648 176.870 -0.115 0.000 0.975 133 L CA -0.388 54.395 54.840 -0.096 0.000 0.848 133 L CB 1.378 43.436 42.059 -0.002 0.000 1.225 133 L HN 0.328 nan 8.230 nan 0.000 0.410 134 K N 6.233 126.527 120.400 -0.177 0.000 2.206 134 K HA 0.671 4.991 4.320 0.001 0.000 0.264 134 K C -2.623 173.979 176.600 0.004 0.000 0.967 134 K CA -1.854 54.389 56.287 -0.073 0.000 0.844 134 K CB 1.699 34.171 32.500 -0.047 0.000 1.099 134 K HN 0.302 nan 8.250 nan 0.000 0.441 135 P HA 0.012 nan 4.420 nan 0.000 0.276 135 P C -1.189 176.094 177.300 -0.028 0.000 1.230 135 P CA -0.513 62.571 63.100 -0.026 0.000 0.776 135 P CB 0.980 32.664 31.700 -0.027 0.000 0.888 136 V N 0.347 120.199 119.914 -0.104 0.000 2.962 136 V HA 0.451 4.572 4.120 0.001 0.000 0.313 136 V C 0.747 176.732 176.094 -0.182 0.000 1.099 136 V CA -0.712 61.509 62.300 -0.132 0.000 0.971 136 V CB 2.513 34.234 31.823 -0.170 0.000 1.028 136 V HN 0.314 nan 8.190 nan 0.000 0.430 137 K N 0.455 120.781 120.400 -0.124 0.000 2.137 137 K HA 0.142 4.463 4.320 0.001 0.000 0.202 137 K C -0.119 176.418 176.600 -0.106 0.000 1.052 137 K CA 1.312 57.540 56.287 -0.098 0.000 0.961 137 K CB 0.165 32.632 32.500 -0.055 0.000 0.741 137 K HN 0.877 nan 8.250 nan 0.000 0.452 138 D N -1.130 119.206 120.400 -0.107 0.000 2.686 138 D HA 0.106 4.747 4.640 0.001 0.000 0.249 138 D C 0.060 176.347 176.300 -0.021 0.000 1.260 138 D CA -0.567 53.407 54.000 -0.043 0.000 0.910 138 D CB 0.625 41.427 40.800 0.003 0.000 1.323 138 D HN -0.051 nan 8.370 nan 0.000 0.561 139 Y N 1.434 121.768 120.300 0.057 0.000 2.298 139 Y HA -0.177 4.374 4.550 0.001 0.000 0.287 139 Y C 2.053 177.988 175.900 0.058 0.000 1.164 139 Y CA 0.950 59.105 58.100 0.090 0.000 1.229 139 Y CB 0.243 38.844 38.460 0.236 0.000 0.977 139 Y HN 0.442 nan 8.280 nan 0.000 0.538 140 Q N 0.020 119.939 119.800 0.198 0.000 2.482 140 Q HA -0.050 4.291 4.340 0.001 0.000 0.209 140 Q C 0.216 176.244 176.000 0.048 0.000 0.961 140 Q CA 0.804 56.677 55.803 0.116 0.000 0.945 140 Q CB 0.236 29.032 28.738 0.096 0.000 1.012 140 Q HN 0.509 nan 8.270 nan 0.000 0.515 141 E N 0.542 120.748 120.200 0.010 0.000 3.388 141 E HA 0.275 4.626 4.350 0.001 0.000 0.214 141 E C -0.392 176.153 176.600 -0.091 0.000 1.040 141 E CA -0.214 56.168 56.400 -0.030 0.000 1.327 141 E CB 0.383 30.068 29.700 -0.025 0.000 1.243 141 E HN 0.245 nan 8.360 nan 0.000 0.444 142 I N 1.202 121.690 120.570 -0.137 0.000 2.331 142 I HA 0.090 4.261 4.170 0.001 0.000 0.292 142 I C 0.402 176.391 176.117 -0.213 0.000 0.998 142 I CA -0.574 60.552 61.300 -0.290 0.000 1.267 142 I CB 1.005 38.696 38.000 -0.514 0.000 1.386 142 I HN -0.145 nan 8.210 nan 0.000 0.476 143 D N 6.133 126.424 120.400 -0.181 0.000 2.522 143 D HA 0.231 4.872 4.640 0.001 0.000 0.218 143 D C -0.857 175.389 176.300 -0.091 0.000 1.149 143 D CA 0.281 54.220 54.000 -0.102 0.000 0.981 143 D CB 0.119 40.884 40.800 -0.059 0.000 1.041 143 D HN 0.433 nan 8.370 nan 0.000 0.518 144 D N 0.786 121.122 120.400 -0.107 0.000 2.710 144 D HA 0.162 4.802 4.640 0.001 0.000 0.276 144 D C -1.347 174.894 176.300 -0.100 0.000 1.267 144 D CA -0.569 53.386 54.000 -0.075 0.000 0.772 144 D CB 1.523 42.319 40.800 -0.008 0.000 1.299 144 D HN -0.053 nan 8.370 nan 0.000 0.421 145 V N 2.067 121.909 119.914 -0.119 0.000 2.461 145 V HA 0.401 4.522 4.120 0.001 0.000 0.275 145 V C 0.202 176.128 176.094 -0.279 0.000 1.047 145 V CA -0.354 61.871 62.300 -0.126 0.000 0.955 145 V CB 0.824 32.601 31.823 -0.076 0.000 0.988 145 V HN 0.336 nan 8.190 nan 0.000 0.471 146 L N 5.736 126.828 121.223 -0.219 0.000 2.322 146 L HA 0.542 4.882 4.340 0.001 0.000 0.279 146 L C 0.139 176.892 176.870 -0.195 0.000 1.036 146 L CA -0.362 54.276 54.840 -0.337 0.000 0.807 146 L CB 1.405 43.340 42.059 -0.206 0.000 1.226 146 L HN 0.822 nan 8.230 nan 0.000 0.433 147 F N -0.197 119.729 119.950 -0.040 0.000 2.960 147 F HA 0.526 5.053 4.527 0.001 0.000 0.345 147 F C -0.308 175.507 175.800 0.026 0.000 1.147 147 F CA -0.991 57.021 58.000 0.021 0.000 1.099 147 F CB -0.218 38.813 39.000 0.053 0.000 1.219 147 F HN 0.322 nan 8.300 nan 0.000 0.525 148 K N 0.276 120.832 120.400 0.260 0.000 2.660 148 K HA 0.535 4.856 4.320 0.001 0.000 0.285 148 K C -2.403 174.132 176.600 -0.108 0.000 0.997 148 K CA -0.372 56.051 56.287 0.227 0.000 0.861 148 K CB 1.851 34.560 32.500 0.348 0.000 1.469 148 K HN -0.052 nan 8.250 nan 0.000 0.395 149 F N 0.219 120.278 119.950 0.182 0.000 2.588 149 F HA 0.511 5.039 4.527 0.001 0.000 0.314 149 F C -0.286 175.623 175.800 0.180 0.000 1.069 149 F CA -0.573 57.523 58.000 0.160 0.000 0.931 149 F CB 2.657 41.696 39.000 0.066 0.000 1.260 149 F HN 0.247 nan 8.300 nan 0.000 0.465 150 S N 2.518 118.448 115.700 0.384 0.000 2.557 150 S HA 0.797 5.268 4.470 0.001 0.000 0.291 150 S C -1.397 173.460 174.600 0.428 0.000 1.116 150 S CA -0.510 57.900 58.200 0.351 0.000 0.992 150 S CB 1.399 64.781 63.200 0.304 0.000 1.028 150 S HN 0.299 nan 8.310 nan 0.000 0.484 151 L N 3.057 124.514 121.223 0.390 0.000 2.333 151 L HA 0.649 4.989 4.340 0.001 0.000 0.269 151 L C -0.075 177.023 176.870 0.379 0.000 1.010 151 L CA -0.602 54.458 54.840 0.366 0.000 0.818 151 L CB 1.345 43.533 42.059 0.215 0.000 1.306 151 L HN 0.598 nan 8.230 nan 0.000 0.430 152 N N 2.020 120.917 118.700 0.329 0.000 2.354 152 N HA 0.860 5.601 4.740 0.001 0.000 0.287 152 N C -1.504 174.023 175.510 0.027 0.000 1.016 152 N CA -0.529 52.625 53.050 0.174 0.000 0.871 152 N CB 1.332 40.017 38.487 0.331 0.000 1.299 152 N HN 0.635 nan 8.380 nan 0.000 0.482 153 L N -0.293 120.885 121.223 -0.075 0.000 2.838 153 L HA 0.776 5.117 4.340 0.001 0.000 0.266 153 L C -2.777 174.001 176.870 -0.153 0.000 1.040 153 L CA -2.241 52.547 54.840 -0.087 0.000 0.906 153 L CB 1.389 43.416 42.059 -0.054 0.000 1.501 153 L HN 0.273 nan 8.230 nan 0.000 0.407 154 P HA 0.028 nan 4.420 nan 0.000 0.261 154 P C -0.247 176.917 177.300 -0.226 0.000 1.183 154 P CA 0.341 63.343 63.100 -0.164 0.000 0.761 154 P CB 0.550 32.195 31.700 -0.092 0.000 0.785 155 D N 3.703 123.857 120.400 -0.411 0.000 2.133 155 D HA -0.230 4.410 4.640 0.001 0.000 0.195 155 D C 1.497 177.674 176.300 -0.205 0.000 0.997 155 D CA 1.319 55.043 54.000 -0.460 0.000 0.840 155 D CB 0.065 40.247 40.800 -1.030 0.000 0.947 155 D HN 0.424 nan 8.370 nan 0.000 0.452 156 E N 0.228 120.347 120.200 -0.136 0.000 2.472 156 E HA -0.192 4.158 4.350 0.001 0.000 0.200 156 E C 1.261 177.836 176.600 -0.042 0.000 1.046 156 E CA 0.721 57.091 56.400 -0.050 0.000 0.871 156 E CB -0.461 29.229 29.700 -0.017 0.000 0.806 156 E HN 0.549 nan 8.360 nan 0.000 0.533 157 Q N -0.093 119.671 119.800 -0.061 0.000 2.282 157 Q HA 0.286 4.627 4.340 0.001 0.000 0.206 157 Q C 2.041 178.021 176.000 -0.033 0.000 0.878 157 Q CA -0.245 55.533 55.803 -0.041 0.000 0.944 157 Q CB 0.298 29.009 28.738 -0.044 0.000 1.100 157 Q HN 0.271 nan 8.270 nan 0.000 0.509 158 I N 1.484 122.030 120.570 -0.040 0.000 2.163 158 I HA -0.227 3.944 4.170 0.001 0.000 0.243 158 I C -0.839 175.277 176.117 -0.002 0.000 1.085 158 I CA 1.279 62.568 61.300 -0.018 0.000 1.347 158 I CB -1.111 36.879 38.000 -0.018 0.000 1.044 158 I HN 0.138 nan 8.210 nan 0.000 0.408 159 P HA -0.186 nan 4.420 nan 0.000 0.217 159 P C 1.899 179.201 177.300 0.003 0.000 1.150 159 P CA 1.142 64.243 63.100 0.003 0.000 0.832 159 P CB 0.005 31.706 31.700 0.003 0.000 0.787 160 L N -0.093 121.130 121.223 -0.001 0.000 1.994 160 L HA -0.116 4.225 4.340 0.001 0.000 0.208 160 L C 2.063 178.935 176.870 0.003 0.000 1.071 160 L CA 2.112 56.952 54.840 0.000 0.000 0.745 160 L CB -1.265 40.791 42.059 -0.005 0.000 0.892 160 L HN -0.110 nan 8.230 nan 0.000 0.431 161 V N 0.792 120.705 119.914 -0.002 0.000 2.252 161 V HA -0.356 3.764 4.120 0.001 0.000 0.249 161 V C 2.734 178.835 176.094 0.012 0.000 1.056 161 V CA 2.191 64.490 62.300 -0.001 0.000 1.022 161 V CB -0.431 31.389 31.823 -0.004 0.000 0.641 161 V HN 0.383 nan 8.190 nan 0.000 0.445 162 I N 0.153 120.735 120.570 0.020 0.000 2.118 162 I HA -0.305 3.866 4.170 0.001 0.000 0.241 162 I C 2.555 178.706 176.117 0.055 0.000 1.070 162 I CA 2.258 63.579 61.300 0.035 0.000 1.327 162 I CB -0.608 37.407 38.000 0.025 0.000 1.034 162 I HN 0.477 nan 8.210 nan 0.000 0.405 163 D N 1.270 121.694 120.400 0.040 0.000 2.092 163 D HA -0.261 4.380 4.640 0.001 0.000 0.193 163 D C 2.131 178.479 176.300 0.082 0.000 0.994 163 D CA 1.694 55.731 54.000 0.062 0.000 0.828 163 D CB -0.018 40.801 40.800 0.033 0.000 0.963 163 D HN 0.231 nan 8.370 nan 0.000 0.450 164 K N 0.007 120.431 120.400 0.038 0.000 2.032 164 K HA -0.121 4.200 4.320 0.001 0.000 0.209 164 K C 2.563 179.168 176.600 0.008 0.000 1.048 164 K CA 0.892 57.188 56.287 0.015 0.000 0.927 164 K CB -0.161 32.336 32.500 -0.004 0.000 0.712 164 K HN 0.197 nan 8.250 nan 0.000 0.441 165 L N -0.265 120.967 121.223 0.013 0.000 2.141 165 L HA -0.182 4.158 4.340 0.001 0.000 0.209 165 L C 2.519 179.402 176.870 0.021 0.000 1.094 165 L CA 1.230 56.067 54.840 -0.006 0.000 0.763 165 L CB -0.558 41.495 42.059 -0.010 0.000 0.908 165 L HN 0.384 nan 8.230 nan 0.000 0.437 166 H N -0.355 118.703 119.070 -0.019 0.000 2.422 166 H HA -0.131 4.426 4.556 0.001 0.000 0.298 166 H C 1.888 177.207 175.328 -0.014 0.000 1.098 166 H CA 1.800 57.842 56.048 -0.010 0.000 1.315 166 H CB 0.107 29.868 29.762 -0.001 0.000 1.382 166 H HN 0.040 nan 8.280 nan 0.000 0.523 167 V N -0.045 119.783 119.914 -0.144 0.000 2.492 167 V HA 0.044 4.165 4.120 0.001 0.000 0.241 167 V C 2.637 178.651 176.094 -0.132 0.000 1.041 167 V CA 1.103 63.293 62.300 -0.184 0.000 1.057 167 V CB -0.834 30.947 31.823 -0.071 0.000 0.711 167 V HN 0.621 nan 8.190 nan 0.000 0.468 168 A N -0.290 122.476 122.820 -0.090 0.000 2.070 168 A HA -0.059 4.262 4.320 0.001 0.000 0.220 168 A C 1.958 179.484 177.584 -0.097 0.000 1.159 168 A CA 1.441 53.427 52.037 -0.085 0.000 0.656 168 A CB -0.401 18.552 19.000 -0.078 0.000 0.800 168 A HN 0.535 nan 8.150 nan 0.000 0.453 169 L N -1.650 119.510 121.223 -0.105 0.000 2.693 169 L HA 0.130 4.471 4.340 0.001 0.000 0.235 169 L C 0.580 177.394 176.870 -0.094 0.000 1.127 169 L CA 0.393 55.175 54.840 -0.097 0.000 0.914 169 L CB -0.189 41.816 42.059 -0.089 0.000 1.193 169 L HN 0.432 nan 8.230 nan 0.000 0.502 170 D N 1.454 121.777 120.400 -0.129 0.000 2.733 170 D HA -0.237 4.403 4.640 0.001 0.000 0.232 170 D C 1.235 177.467 176.300 -0.113 0.000 1.161 170 D CA 1.054 54.972 54.000 -0.137 0.000 0.653 170 D CB -0.661 40.086 40.800 -0.087 0.000 1.052 170 D HN 0.624 nan 8.370 nan 0.000 0.424 171 G N -1.402 107.328 108.800 -0.116 0.000 2.159 171 G HA2 -0.357 3.603 3.960 0.001 0.000 0.256 171 G HA3 -0.357 3.603 3.960 0.001 0.000 0.256 171 G C 1.149 176.051 174.900 0.004 0.000 0.977 171 G CA 0.268 45.347 45.100 -0.034 0.000 0.652 171 G HN 0.559 nan 8.290 nan 0.000 0.531 172 I N -0.398 120.167 120.570 -0.008 0.000 2.361 172 I HA 0.030 4.201 4.170 0.001 0.000 0.251 172 I C 1.561 177.704 176.117 0.044 0.000 1.133 172 I CA 1.349 62.658 61.300 0.015 0.000 1.413 172 I CB -0.125 37.876 38.000 0.001 0.000 1.073 172 I HN 0.310 nan 8.210 nan 0.000 0.424 173 M N -0.453 119.171 119.600 0.041 0.000 2.433 173 M HA 0.344 4.824 4.480 0.001 0.000 0.290 173 M C -0.906 175.443 176.300 0.081 0.000 1.173 173 M CA -0.545 54.801 55.300 0.077 0.000 0.905 173 M CB 3.056 35.711 32.600 0.091 0.000 1.692 173 M HN -0.199 nan 8.290 nan 0.000 0.462 174 K N 2.571 123.036 120.400 0.108 0.000 2.213 174 K HA 0.519 4.840 4.320 0.001 0.000 0.270 174 K C -2.593 174.076 176.600 0.115 0.000 1.002 174 K CA -1.635 54.727 56.287 0.124 0.000 0.868 174 K CB 1.442 34.017 32.500 0.126 0.000 1.093 174 K HN 0.181 nan 8.250 nan 0.000 0.454 175 P HA 0.124 nan 4.420 nan 0.000 0.276 175 P C -1.175 176.175 177.300 0.084 0.000 1.230 175 P CA -0.428 62.727 63.100 0.092 0.000 0.776 175 P CB 1.061 32.807 31.700 0.077 0.000 0.888 176 V N 2.473 122.444 119.914 0.095 0.000 3.087 176 V HA 0.531 4.652 4.120 0.001 0.000 0.306 176 V C -0.958 175.197 176.094 0.102 0.000 1.187 176 V CA -0.513 61.839 62.300 0.087 0.000 0.999 176 V CB 2.577 34.456 31.823 0.093 0.000 1.049 176 V HN 0.513 nan 8.190 nan 0.000 0.431 177 T N 2.241 116.851 114.554 0.095 0.000 2.799 177 T HA 0.438 4.789 4.350 0.001 0.000 0.286 177 T C 0.648 175.427 174.700 0.131 0.000 0.973 177 T CA 0.260 62.432 62.100 0.119 0.000 1.035 177 T CB 1.042 69.971 68.868 0.100 0.000 0.932 177 T HN 1.197 nan 8.240 nan 0.000 0.469 178 S N 2.782 118.584 115.700 0.171 0.000 2.574 178 S HA 0.616 5.087 4.470 0.001 0.000 0.242 178 S C 0.891 175.618 174.600 0.213 0.000 0.982 178 S CA -0.055 58.232 58.200 0.145 0.000 0.977 178 S CB -0.344 62.895 63.200 0.065 0.000 0.814 178 S HN 1.476 nan 8.310 nan 0.000 0.464 179 G N 1.108 110.059 108.800 0.252 0.000 2.353 179 G HA2 0.123 4.084 3.960 0.001 0.000 0.615 179 G HA3 0.123 4.084 3.960 0.001 0.000 0.615 179 G C -0.912 174.196 174.900 0.346 0.000 1.280 179 G CA -1.092 44.193 45.100 0.309 0.000 1.000 179 G HN 0.312 nan 8.290 nan 0.000 0.516 180 F N 2.236 122.284 119.950 0.165 0.000 2.549 180 F HA 0.350 4.878 4.527 0.001 0.000 0.400 180 F C 1.738 177.512 175.800 -0.044 0.000 1.011 180 F CA 2.078 60.121 58.000 0.072 0.000 1.148 180 F CB 0.245 39.281 39.000 0.060 0.000 0.993 180 F HN 2.147 nan 8.300 nan 0.000 0.540 181 G N 4.200 112.707 108.800 -0.489 0.000 2.168 181 G HA2 -0.323 3.637 3.960 0.001 0.000 0.263 181 G HA3 -0.323 3.637 3.960 0.001 0.000 0.263 181 G C -0.181 174.481 174.900 -0.397 0.000 0.977 181 G CA 0.062 44.857 45.100 -0.509 0.000 0.659 181 G HN 0.518 nan 8.290 nan 0.000 0.533 182 F N -0.025 119.925 119.950 -0.000 0.000 2.482 182 F HA 0.755 5.283 4.527 0.001 0.000 0.331 182 F C 0.490 176.323 175.800 0.055 0.000 1.115 182 F CA -1.410 56.617 58.000 0.044 0.000 0.955 182 F CB 1.643 40.670 39.000 0.044 0.000 1.136 182 F HN -0.043 nan 8.300 nan 0.000 0.452 183 I N 3.493 124.246 120.570 0.305 0.000 2.466 183 I HA 0.298 4.468 4.170 0.001 0.000 0.289 183 I C -1.193 175.057 176.117 0.221 0.000 1.026 183 I CA -0.673 60.748 61.300 0.202 0.000 1.078 183 I CB 1.860 39.939 38.000 0.133 0.000 1.249 183 I HN 0.418 nan 8.210 nan 0.000 0.429 184 D N 7.133 127.645 120.400 0.186 0.000 2.248 184 D HA 0.520 5.161 4.640 0.001 0.000 0.246 184 D C -0.618 175.790 176.300 0.181 0.000 1.027 184 D CA -0.236 53.882 54.000 0.197 0.000 0.853 184 D CB 2.703 43.607 40.800 0.172 0.000 1.243 184 D HN 0.255 nan 8.370 nan 0.000 0.462 185 L N 3.229 124.584 121.223 0.220 0.000 2.280 185 L HA 0.514 4.855 4.340 0.001 0.000 0.287 185 L C 0.240 177.253 176.870 0.238 0.000 1.023 185 L CA -0.743 54.218 54.840 0.202 0.000 0.819 185 L CB 0.764 42.938 42.059 0.192 0.000 1.212 185 L HN 0.270 nan 8.230 nan 0.000 0.420 186 I N 0.281 120.962 120.570 0.185 0.000 2.910 186 I HA 0.551 4.722 4.170 0.001 0.000 0.310 186 I C -0.195 176.014 176.117 0.153 0.000 1.043 186 I CA -1.015 60.391 61.300 0.176 0.000 1.053 186 I CB 2.096 40.180 38.000 0.141 0.000 1.242 186 I HN 0.329 nan 8.210 nan 0.000 0.452 187 I N 3.284 123.940 120.570 0.143 0.000 2.556 187 I HA 0.204 4.375 4.170 0.001 0.000 0.284 187 I C -2.050 174.113 176.117 0.076 0.000 1.114 187 I CA -1.412 59.958 61.300 0.117 0.000 1.418 187 I CB 0.303 38.376 38.000 0.122 0.000 1.394 187 I HN 0.343 nan 8.210 nan 0.000 0.552 188 P HA -0.028 nan 4.420 nan 0.000 0.261 188 P C 0.786 178.087 177.300 0.001 0.000 1.183 188 P CA 0.932 64.064 63.100 0.054 0.000 0.761 188 P CB 0.475 32.209 31.700 0.057 0.000 0.785 189 G N 3.047 111.828 108.800 -0.032 0.000 2.241 189 G HA2 -0.261 3.700 3.960 0.001 0.000 0.244 189 G HA3 -0.261 3.700 3.960 0.001 0.000 0.244 189 G C 0.272 174.869 174.900 -0.505 0.000 0.998 189 G CA -0.361 44.610 45.100 -0.215 0.000 0.621 189 G HN 0.508 nan 8.290 nan 0.000 0.519 190 L N 3.016 124.084 121.223 -0.259 0.000 2.536 190 L HA 0.388 4.728 4.340 0.001 0.000 0.242 190 L C 1.069 177.850 176.870 -0.149 0.000 1.280 190 L CA -0.526 54.189 54.840 -0.209 0.000 1.221 190 L CB -0.696 41.351 42.059 -0.021 0.000 1.449 190 L HN 0.568 nan 8.230 nan 0.000 0.405 191 H N -2.425 116.645 119.070 0.000 0.000 2.649 191 H HA 0.400 4.957 4.556 0.001 0.000 0.337 191 H C 0.676 175.996 175.328 -0.014 0.000 1.282 191 H CA -1.207 54.843 56.048 0.004 0.000 1.333 191 H CB 0.572 30.338 29.762 0.008 0.000 1.787 191 H HN -0.109 nan 8.280 nan 0.000 0.632 192 K N -0.221 120.306 120.400 0.211 0.000 2.103 192 K HA -0.166 4.154 4.320 0.001 0.000 0.207 192 K C 2.126 178.798 176.600 0.120 0.000 1.048 192 K CA 1.548 57.899 56.287 0.108 0.000 0.930 192 K CB -0.323 32.211 32.500 0.056 0.000 0.716 192 K HN 0.631 nan 8.250 nan 0.000 0.444 193 A N 2.055 125.007 122.820 0.220 0.000 1.933 193 A HA -0.218 4.103 4.320 0.001 0.000 0.218 193 A C 2.033 179.700 177.584 0.138 0.000 1.175 193 A CA 1.616 53.743 52.037 0.150 0.000 0.628 193 A CB -0.600 18.436 19.000 0.061 0.000 0.814 193 A HN 0.341 nan 8.150 nan 0.000 0.444 194 N N 0.219 119.020 118.700 0.169 0.000 2.142 194 N HA -0.123 4.618 4.740 0.001 0.000 0.186 194 N C 1.924 177.344 175.510 -0.150 0.000 1.023 194 N CA 1.722 54.709 53.050 -0.105 0.000 0.852 194 N CB -0.470 37.800 38.487 -0.362 0.000 0.998 194 N HN 0.361 nan 8.380 nan 0.000 0.424 195 G N 1.385 110.122 108.800 -0.105 0.000 2.418 195 G HA2 -0.132 3.829 3.960 0.001 0.000 0.217 195 G HA3 -0.132 3.829 3.960 0.001 0.000 0.217 195 G C 1.810 176.631 174.900 -0.131 0.000 1.158 195 G CA 0.521 45.548 45.100 -0.122 0.000 0.771 195 G HN 0.334 nan 8.290 nan 0.000 0.545 196 I N 0.979 121.497 120.570 -0.086 0.000 2.226 196 I HA -0.164 4.007 4.170 0.001 0.000 0.245 196 I C 2.955 178.985 176.117 -0.144 0.000 1.100 196 I CA 1.078 62.318 61.300 -0.099 0.000 1.374 196 I CB -0.252 37.726 38.000 -0.035 0.000 1.057 196 I HN 0.073 nan 8.210 nan 0.000 0.413 197 S N 0.375 116.006 115.700 -0.116 0.000 2.400 197 S HA -0.152 4.318 4.470 0.001 0.000 0.232 197 S C 2.038 176.517 174.600 -0.201 0.000 1.025 197 S CA 1.147 59.270 58.200 -0.129 0.000 0.993 197 S CB -0.276 62.867 63.200 -0.095 0.000 0.808 197 S HN 0.367 nan 8.310 nan 0.000 0.478 198 R N 0.550 120.902 120.500 -0.247 0.000 2.096 198 R HA -0.000 4.340 4.340 0.001 0.000 0.235 198 R C 2.108 178.183 176.300 -0.375 0.000 1.127 198 R CA 1.079 57.003 56.100 -0.292 0.000 0.968 198 R CB -0.426 29.685 30.300 -0.315 0.000 0.861 198 R HN 0.380 nan 8.270 nan 0.000 0.440 199 L N 0.342 121.273 121.223 -0.487 0.000 2.072 199 L HA -0.133 4.208 4.340 0.001 0.000 0.205 199 L C 2.326 178.603 176.870 -0.989 0.000 1.079 199 L CA 0.986 55.252 54.840 -0.957 0.000 0.752 199 L CB -0.421 40.968 42.059 -1.118 0.000 0.906 199 L HN 0.170 nan 8.230 nan 0.000 0.436 200 L N 0.081 121.027 121.223 -0.462 0.000 2.012 200 L HA -0.261 4.080 4.340 0.001 0.000 0.210 200 L C 2.730 179.530 176.870 -0.118 0.000 1.073 200 L CA 1.519 56.275 54.840 -0.140 0.000 0.748 200 L CB -0.659 41.378 42.059 -0.036 0.000 0.891 200 L HN 0.301 nan 8.230 nan 0.000 0.431 201 K N 0.140 120.437 120.400 -0.170 0.000 2.032 201 K HA -0.218 4.103 4.320 0.001 0.000 0.209 201 K C 2.455 178.982 176.600 -0.122 0.000 1.048 201 K CA 1.251 57.465 56.287 -0.120 0.000 0.927 201 K CB -0.059 32.358 32.500 -0.138 0.000 0.712 201 K HN 0.089 nan 8.250 nan 0.000 0.441 202 R N -0.072 120.280 120.500 -0.246 0.000 2.103 202 R HA -0.152 4.188 4.340 0.001 0.000 0.242 202 R C 1.653 177.932 176.300 -0.035 0.000 1.142 202 R CA 1.600 57.561 56.100 -0.232 0.000 0.960 202 R CB -0.235 29.777 30.300 -0.481 0.000 0.858 202 R HN 0.477 nan 8.270 nan 0.000 0.439 203 W N 0.786 122.076 121.300 -0.018 0.000 3.290 203 W HA 0.151 4.812 4.660 0.001 0.000 0.287 203 W C -0.173 176.338 176.519 -0.014 0.000 1.288 203 W CA -0.762 56.572 57.345 -0.017 0.000 1.725 203 W CB -0.363 29.089 29.460 -0.015 0.000 1.103 203 W HN 0.156 nan 8.180 nan 0.000 0.670 204 D N 0.801 121.295 120.400 0.157 0.000 2.723 204 D HA -0.186 4.455 4.640 0.001 0.000 0.236 204 D C -0.051 176.316 176.300 0.110 0.000 1.138 204 D CA 0.971 55.028 54.000 0.096 0.000 0.676 204 D CB -1.443 39.403 40.800 0.077 0.000 1.069 204 D HN 0.189 nan 8.370 nan 0.000 0.430 205 L N -0.659 120.650 121.223 0.142 0.000 2.304 205 L HA 0.577 4.917 4.340 0.001 0.000 0.268 205 L C 0.733 177.659 176.870 0.093 0.000 1.010 205 L CA -0.678 54.245 54.840 0.138 0.000 0.813 205 L CB 1.934 44.127 42.059 0.223 0.000 1.315 205 L HN -0.005 nan 8.230 nan 0.000 0.445 206 S N -0.722 115.029 115.700 0.086 0.000 2.638 206 S HA 0.520 4.991 4.470 0.001 0.000 0.302 206 S C -2.269 172.373 174.600 0.069 0.000 1.096 206 S CA -1.516 56.720 58.200 0.060 0.000 0.953 206 S CB 1.821 65.048 63.200 0.045 0.000 1.107 206 S HN 0.303 nan 8.310 nan 0.000 0.503 207 P HA -0.014 nan 4.420 nan 0.000 0.225 207 P C 1.002 178.331 177.300 0.049 0.000 1.148 207 P CA 0.727 63.855 63.100 0.047 0.000 0.779 207 P CB 0.129 31.840 31.700 0.018 0.000 0.780 208 Q N -0.834 118.989 119.800 0.038 0.000 2.291 208 Q HA -0.020 4.321 4.340 0.001 0.000 0.205 208 Q C 0.859 176.921 176.000 0.104 0.000 0.970 208 Q CA 1.000 56.817 55.803 0.024 0.000 0.876 208 Q CB -0.623 28.127 28.738 0.020 0.000 0.935 208 Q HN 0.464 nan 8.270 nan 0.000 0.455 209 N N 0.132 118.917 118.700 0.142 0.000 2.251 209 N HA 0.084 4.825 4.740 0.001 0.000 0.217 209 N C -0.447 175.206 175.510 0.237 0.000 1.124 209 N CA 0.067 53.236 53.050 0.199 0.000 0.843 209 N CB 1.454 40.023 38.487 0.137 0.000 1.024 209 N HN -0.051 nan 8.380 nan 0.000 0.501 210 V N 1.427 121.490 119.914 0.249 0.000 2.435 210 V HA 0.352 4.472 4.120 0.001 0.000 0.290 210 V C 0.171 176.492 176.094 0.379 0.000 1.030 210 V CA -0.736 61.716 62.300 0.253 0.000 0.881 210 V CB 2.388 34.312 31.823 0.169 0.000 0.983 210 V HN -0.201 nan 8.190 nan 0.000 0.445 211 V N 3.954 124.070 119.914 0.338 0.000 2.459 211 V HA 0.863 4.983 4.120 0.001 0.000 0.295 211 V C 0.234 176.505 176.094 0.295 0.000 1.029 211 V CA -0.317 62.238 62.300 0.426 0.000 0.874 211 V CB 1.589 33.592 31.823 0.300 0.000 0.985 211 V HN 1.025 nan 8.190 nan 0.000 0.438 212 A N 6.116 129.146 122.820 0.350 0.000 2.414 212 A HA 0.946 5.267 4.320 0.001 0.000 0.306 212 A C -1.077 176.688 177.584 0.302 0.000 1.054 212 A CA -0.538 51.638 52.037 0.231 0.000 0.724 212 A CB 1.300 20.396 19.000 0.161 0.000 1.267 212 A HN 0.734 nan 8.150 nan 0.000 0.418 213 I N 1.399 122.091 120.570 0.204 0.000 2.498 213 I HA 0.723 4.894 4.170 0.001 0.000 0.290 213 I C 0.479 176.686 176.117 0.149 0.000 1.032 213 I CA -0.455 60.979 61.300 0.222 0.000 1.073 213 I CB 2.478 40.581 38.000 0.171 0.000 1.251 213 I HN 0.839 nan 8.210 nan 0.000 0.426 214 G N 3.073 111.965 108.800 0.153 0.000 2.645 214 G HA2 0.474 4.435 3.960 0.001 0.000 0.292 214 G HA3 0.474 4.435 3.960 0.001 0.000 0.292 214 G C -0.883 174.082 174.900 0.109 0.000 1.415 214 G CA -0.229 44.937 45.100 0.109 0.000 0.785 214 G HN 0.641 nan 8.290 nan 0.000 0.483 215 D N -2.364 118.092 120.400 0.093 0.000 2.345 215 D HA 0.113 4.754 4.640 0.001 0.000 0.290 215 D C 0.762 177.115 176.300 0.089 0.000 1.107 215 D CA 0.909 54.964 54.000 0.093 0.000 0.836 215 D CB 0.389 41.247 40.800 0.097 0.000 1.406 215 D HN 0.606 nan 8.370 nan 0.000 0.532 216 S N -1.112 114.639 115.700 0.086 0.000 2.745 216 S HA 0.604 5.074 4.470 0.001 0.000 0.306 216 S C 1.471 176.113 174.600 0.070 0.000 1.137 216 S CA -0.254 57.999 58.200 0.089 0.000 0.900 216 S CB 1.142 64.412 63.200 0.116 0.000 1.176 216 S HN 0.022 nan 8.310 nan 0.000 0.520 217 G N 1.879 110.722 108.800 0.072 0.000 2.505 217 G HA2 -0.314 3.647 3.960 0.001 0.000 0.220 217 G HA3 -0.314 3.647 3.960 0.001 0.000 0.220 217 G C 1.087 176.013 174.900 0.044 0.000 1.145 217 G CA 1.251 46.382 45.100 0.053 0.000 0.761 217 G HN 0.913 nan 8.290 nan 0.000 0.571 218 N N 0.712 119.447 118.700 0.059 0.000 2.575 218 N HA -0.008 4.733 4.740 0.001 0.000 0.192 218 N C 0.387 175.920 175.510 0.038 0.000 1.200 218 N CA 0.915 53.998 53.050 0.055 0.000 0.897 218 N CB 0.005 38.535 38.487 0.072 0.000 0.990 218 N HN 0.213 nan 8.380 nan 0.000 0.449 219 D N -0.086 120.332 120.400 0.030 0.000 2.407 219 D HA 0.218 4.858 4.640 0.001 0.000 0.208 219 D C 1.639 177.937 176.300 -0.005 0.000 1.083 219 D CA 0.128 54.141 54.000 0.021 0.000 0.844 219 D CB 0.465 41.290 40.800 0.041 0.000 0.967 219 D HN 0.282 nan 8.370 nan 0.000 0.506 220 A N 1.673 124.482 122.820 -0.019 0.000 1.869 220 A HA -0.286 4.035 4.320 0.001 0.000 0.218 220 A C 2.024 179.557 177.584 -0.085 0.000 1.203 220 A CA 1.811 53.821 52.037 -0.044 0.000 0.638 220 A CB -0.525 18.447 19.000 -0.047 0.000 0.831 220 A HN 0.104 nan 8.150 nan 0.000 0.450 221 E N -0.848 119.254 120.200 -0.163 0.000 2.153 221 E HA -0.158 4.192 4.350 0.001 0.000 0.194 221 E C 1.994 178.513 176.600 -0.135 0.000 0.988 221 E CA 1.336 57.592 56.400 -0.240 0.000 0.811 221 E CB -0.377 28.948 29.700 -0.625 0.000 0.746 221 E HN 0.776 nan 8.360 nan 0.000 0.466 222 M N 0.161 119.714 119.600 -0.078 0.000 2.086 222 M HA -0.148 4.332 4.480 0.001 0.000 0.261 222 M C 1.686 177.988 176.300 0.004 0.000 1.067 222 M CA 1.562 56.852 55.300 -0.016 0.000 1.116 222 M CB 0.026 32.632 32.600 0.009 0.000 1.348 222 M HN 0.128 nan 8.290 nan 0.000 0.407 223 L N 0.115 121.340 121.223 0.004 0.000 2.141 223 L HA -0.150 4.191 4.340 0.001 0.000 0.209 223 L C 2.590 179.451 176.870 -0.016 0.000 1.094 223 L CA 1.214 56.064 54.840 0.018 0.000 0.763 223 L CB -0.702 41.369 42.059 0.021 0.000 0.908 223 L HN 0.384 nan 8.230 nan 0.000 0.437 224 K N 0.253 120.630 120.400 -0.040 0.000 2.155 224 K HA -0.167 4.153 4.320 0.001 0.000 0.203 224 K C 2.217 178.790 176.600 -0.046 0.000 1.052 224 K CA 0.960 57.215 56.287 -0.054 0.000 0.948 224 K CB 0.048 32.509 32.500 -0.065 0.000 0.728 224 K HN 0.188 nan 8.250 nan 0.000 0.448 225 M N 0.704 120.285 119.600 -0.033 0.000 2.236 225 M HA 0.076 4.557 4.480 0.001 0.000 0.266 225 M C 0.242 176.540 176.300 -0.003 0.000 1.070 225 M CA 0.743 56.032 55.300 -0.019 0.000 1.137 225 M CB -0.180 32.414 32.600 -0.010 0.000 1.378 225 M HN 0.039 nan 8.290 nan 0.000 0.426 226 A N 1.129 123.961 122.820 0.019 0.000 2.388 226 A HA 0.208 4.529 4.320 0.001 0.000 0.257 226 A C 0.938 178.526 177.584 0.008 0.000 1.095 226 A CA -0.275 51.795 52.037 0.054 0.000 0.791 226 A CB 0.372 19.448 19.000 0.127 0.000 1.029 226 A HN 0.583 nan 8.150 nan 0.000 0.489 227 R N 1.472 121.952 120.500 -0.032 0.000 2.081 227 R HA -0.107 4.234 4.340 0.001 0.000 0.235 227 R C -0.522 175.602 176.300 -0.294 0.000 1.131 227 R CA 1.726 57.683 56.100 -0.239 0.000 0.960 227 R CB -0.441 29.620 30.300 -0.397 0.000 0.856 227 R HN 0.710 nan 8.270 nan 0.000 0.436 228 Y N 1.395 121.819 120.300 0.208 0.000 2.944 228 Y HA 0.330 4.881 4.550 0.001 0.000 0.335 228 Y C -0.363 175.715 175.900 0.297 0.000 1.075 228 Y CA -0.882 57.398 58.100 0.299 0.000 1.240 228 Y CB 0.801 39.546 38.460 0.474 0.000 1.167 228 Y HN 0.030 nan 8.280 nan 0.000 0.555 229 S N 1.679 117.485 115.700 0.178 0.000 2.475 229 S HA 0.632 5.103 4.470 0.001 0.000 0.281 229 S C -0.885 173.682 174.600 -0.055 0.000 1.198 229 S CA -0.579 57.687 58.200 0.109 0.000 1.063 229 S CB 0.380 63.571 63.200 -0.016 0.000 0.972 229 S HN 0.311 nan 8.310 nan 0.000 0.486 230 F N 1.243 121.318 119.950 0.208 0.000 2.507 230 F HA 0.659 5.187 4.527 0.001 0.000 0.325 230 F C 0.421 176.301 175.800 0.132 0.000 1.116 230 F CA -0.831 57.288 58.000 0.199 0.000 0.930 230 F CB 1.856 40.986 39.000 0.216 0.000 1.146 230 F HN 0.833 nan 8.300 nan 0.000 0.447 231 A N 5.076 128.045 122.820 0.249 0.000 2.276 231 A HA 0.713 5.034 4.320 0.001 0.000 0.316 231 A C -0.069 177.628 177.584 0.189 0.000 1.229 231 A CA -0.782 51.358 52.037 0.172 0.000 0.851 231 A CB 0.496 19.554 19.000 0.098 0.000 1.165 231 A HN 0.658 nan 8.150 nan 0.000 0.513 232 M N 1.958 121.654 119.600 0.160 0.000 2.250 232 M HA 0.079 4.560 4.480 0.001 0.000 0.325 232 M C 1.690 178.057 176.300 0.113 0.000 1.084 232 M CA 0.459 55.843 55.300 0.140 0.000 1.161 232 M CB 0.081 32.751 32.600 0.117 0.000 1.481 232 M HN 0.892 nan 8.290 nan 0.000 0.449 233 G N 1.887 110.747 108.800 0.100 0.000 2.462 233 G HA2 -0.219 3.742 3.960 0.001 0.000 0.220 233 G HA3 -0.219 3.742 3.960 0.001 0.000 0.220 233 G C 0.883 175.819 174.900 0.061 0.000 1.121 233 G CA 0.698 45.843 45.100 0.074 0.000 0.758 233 G HN 0.854 nan 8.290 nan 0.000 0.559 234 N N 0.869 119.609 118.700 0.068 0.000 2.314 234 N HA 0.298 5.039 4.740 0.001 0.000 0.200 234 N C 0.853 176.402 175.510 0.065 0.000 1.135 234 N CA 0.373 53.459 53.050 0.059 0.000 0.835 234 N CB 0.225 38.748 38.487 0.060 0.000 0.989 234 N HN 0.244 nan 8.380 nan 0.000 0.478 235 A N 0.861 123.724 122.820 0.073 0.000 2.406 235 A HA 0.534 4.855 4.320 0.001 0.000 0.243 235 A C 0.716 178.340 177.584 0.066 0.000 1.082 235 A CA -0.156 51.926 52.037 0.075 0.000 0.786 235 A CB 0.076 19.124 19.000 0.079 0.000 1.029 235 A HN 0.446 nan 8.150 nan 0.000 0.495 236 A N 0.269 123.132 122.820 0.070 0.000 2.406 236 A HA 0.356 4.676 4.320 0.001 0.000 0.243 236 A C 1.190 178.803 177.584 0.049 0.000 1.082 236 A CA -0.019 52.057 52.037 0.066 0.000 0.786 236 A CB 0.047 19.091 19.000 0.073 0.000 1.029 236 A HN 0.889 nan 8.150 nan 0.000 0.495 237 E N 1.466 121.691 120.200 0.042 0.000 2.049 237 E HA -0.229 4.121 4.350 0.001 0.000 0.198 237 E C 1.807 178.419 176.600 0.020 0.000 1.007 237 E CA 1.795 58.212 56.400 0.029 0.000 0.809 237 E CB -0.390 29.325 29.700 0.025 0.000 0.749 237 E HN 0.885 nan 8.360 nan 0.000 0.450 238 N N 0.967 119.679 118.700 0.020 0.000 2.289 238 N HA -0.160 4.581 4.740 0.001 0.000 0.184 238 N C 1.693 177.207 175.510 0.006 0.000 1.016 238 N CA 0.893 53.948 53.050 0.009 0.000 0.872 238 N CB -0.240 38.251 38.487 0.008 0.000 0.973 238 N HN 0.139 nan 8.380 nan 0.000 0.433 239 I N 1.307 121.889 120.570 0.019 0.000 2.333 239 I HA -0.076 4.095 4.170 0.001 0.000 0.246 239 I C 2.179 178.306 176.117 0.016 0.000 1.106 239 I CA 0.809 62.122 61.300 0.022 0.000 1.411 239 I CB -0.735 37.290 38.000 0.043 0.000 1.082 239 I HN 0.156 nan 8.210 nan 0.000 0.420 240 K N 0.583 120.996 120.400 0.021 0.000 2.097 240 K HA -0.192 4.129 4.320 0.001 0.000 0.206 240 K C 2.071 178.664 176.600 -0.012 0.000 1.049 240 K CA 1.235 57.531 56.287 0.015 0.000 0.933 240 K CB -0.108 32.406 32.500 0.022 0.000 0.717 240 K HN 0.461 nan 8.250 nan 0.000 0.442 241 Q N 0.501 120.292 119.800 -0.014 0.000 2.079 241 Q HA -0.086 4.255 4.340 0.001 0.000 0.200 241 Q C 2.168 178.138 176.000 -0.049 0.000 0.974 241 Q CA 1.168 56.953 55.803 -0.030 0.000 0.840 241 Q CB -0.122 28.603 28.738 -0.022 0.000 0.898 241 Q HN 0.315 nan 8.270 nan 0.000 0.430 242 I N 1.089 121.634 120.570 -0.042 0.000 2.202 242 I HA -0.152 4.019 4.170 0.001 0.000 0.242 242 I C 1.084 177.151 176.117 -0.083 0.000 1.091 242 I CA 0.065 61.332 61.300 -0.056 0.000 1.368 242 I CB -0.334 37.642 38.000 -0.039 0.000 1.058 242 I HN 0.057 nan 8.210 nan 0.000 0.410 243 A N 0.947 123.724 122.820 -0.072 0.000 2.511 243 A HA 0.082 4.403 4.320 0.001 0.000 0.242 243 A C 1.317 178.764 177.584 -0.228 0.000 1.069 243 A CA 0.002 51.972 52.037 -0.111 0.000 0.763 243 A CB 0.177 19.153 19.000 -0.040 0.000 1.001 243 A HN 0.262 nan 8.150 nan 0.000 0.498 244 R N 0.561 120.814 120.500 -0.412 0.000 2.161 244 R HA 0.046 4.387 4.340 0.001 0.000 0.213 244 R C -0.483 175.237 176.300 -0.967 0.000 1.055 244 R CA 1.069 56.722 56.100 -0.744 0.000 0.996 244 R CB -0.001 29.648 30.300 -1.085 0.000 0.901 244 R HN 0.822 nan 8.270 nan 0.000 0.456 245 Y N -1.390 118.703 120.300 -0.345 0.000 2.693 245 Y HA 0.655 5.206 4.550 0.001 0.000 0.331 245 Y C -0.035 175.776 175.900 -0.149 0.000 1.092 245 Y CA -1.328 56.556 58.100 -0.360 0.000 1.131 245 Y CB 1.479 39.402 38.460 -0.894 0.000 1.318 245 Y HN -0.154 nan 8.280 nan 0.000 0.510 246 A N -0.048 122.926 122.820 0.256 0.000 2.564 246 A HA 0.869 5.189 4.320 0.001 0.000 0.288 246 A C -0.911 176.919 177.584 0.411 0.000 1.164 246 A CA -0.443 51.773 52.037 0.299 0.000 0.712 246 A CB 1.947 21.054 19.000 0.178 0.000 1.303 246 A HN 0.655 nan 8.150 nan 0.000 0.418 247 T N -0.931 113.801 114.554 0.297 0.000 2.711 247 T HA 0.505 4.856 4.350 0.001 0.000 0.302 247 T C -1.406 173.382 174.700 0.146 0.000 1.373 247 T CA -0.304 61.934 62.100 0.229 0.000 1.000 247 T CB 0.740 69.738 68.868 0.218 0.000 1.483 247 T HN 0.713 nan 8.240 nan 0.000 0.499 248 D N 1.795 122.260 120.400 0.108 0.000 2.354 248 D HA 0.344 4.985 4.640 0.001 0.000 0.238 248 D C 0.161 176.515 176.300 0.091 0.000 1.250 248 D CA 0.032 54.076 54.000 0.073 0.000 0.911 248 D CB 0.298 41.141 40.800 0.072 0.000 1.163 248 D HN 0.685 nan 8.370 nan 0.000 0.456 249 D N -0.566 119.884 120.400 0.085 0.000 2.398 249 D HA -0.050 4.591 4.640 0.001 0.000 0.247 249 D C 0.982 177.363 176.300 0.135 0.000 1.227 249 D CA -0.658 53.410 54.000 0.112 0.000 0.980 249 D CB 0.301 41.165 40.800 0.107 0.000 1.106 249 D HN 0.398 nan 8.370 nan 0.000 0.493 250 N N 0.487 119.248 118.700 0.102 0.000 2.519 250 N HA -0.191 4.549 4.740 0.001 0.000 0.186 250 N C 0.144 175.676 175.510 0.037 0.000 1.062 250 N CA 0.564 53.651 53.050 0.061 0.000 0.910 250 N CB -0.480 38.036 38.487 0.049 0.000 0.958 250 N HN 0.355 nan 8.380 nan 0.000 0.445 251 N N -0.082 118.661 118.700 0.072 0.000 2.336 251 N HA -0.020 4.721 4.740 0.001 0.000 0.189 251 N C -0.365 174.972 175.510 -0.288 0.000 1.113 251 N CA 0.292 53.301 53.050 -0.067 0.000 0.858 251 N CB 0.034 38.482 38.487 -0.064 0.000 0.970 251 N HN 0.500 nan 8.380 nan 0.000 0.471 252 H N 0.193 119.263 119.070 -0.001 0.000 2.676 252 H HA 0.225 4.782 4.556 0.001 0.000 0.238 252 H C -0.483 174.842 175.328 -0.004 0.000 1.276 252 H CA -0.442 55.607 56.048 0.001 0.000 0.983 252 H CB -0.088 29.681 29.762 0.012 0.000 2.000 252 H HN 0.025 nan 8.280 nan 0.000 0.584 253 E N 0.012 120.230 120.200 0.029 0.000 2.328 253 E HA -0.263 4.088 4.350 0.001 0.000 0.233 253 E C 1.522 178.136 176.600 0.023 0.000 1.219 253 E CA 0.352 56.748 56.400 -0.006 0.000 0.717 253 E CB -1.066 28.629 29.700 -0.008 0.000 1.210 253 E HN 0.843 nan 8.360 nan 0.000 0.381 254 G N 0.780 109.611 108.800 0.051 0.000 2.440 254 G HA2 -0.214 3.746 3.960 0.001 0.000 0.218 254 G HA3 -0.214 3.746 3.960 0.001 0.000 0.218 254 G C 1.571 176.499 174.900 0.047 0.000 1.154 254 G CA 0.999 46.139 45.100 0.067 0.000 0.767 254 G HN 0.503 nan 8.290 nan 0.000 0.552 255 A N 0.567 123.408 122.820 0.035 0.000 1.898 255 A HA 0.145 4.466 4.320 0.001 0.000 0.216 255 A C 2.418 180.041 177.584 0.066 0.000 1.181 255 A CA 1.179 53.259 52.037 0.072 0.000 0.620 255 A CB -0.386 18.704 19.000 0.151 0.000 0.819 255 A HN 0.343 nan 8.150 nan 0.000 0.442 256 L N -0.135 121.102 121.223 0.024 0.000 2.191 256 L HA -0.178 4.163 4.340 0.001 0.000 0.212 256 L C 1.990 178.881 176.870 0.035 0.000 1.103 256 L CA 1.000 55.877 54.840 0.061 0.000 0.769 256 L CB -0.708 41.373 42.059 0.036 0.000 0.908 256 L HN 0.373 nan 8.230 nan 0.000 0.438 257 N N -0.244 118.467 118.700 0.019 0.000 2.244 257 N HA -0.107 4.634 4.740 0.001 0.000 0.183 257 N C 1.894 177.389 175.510 -0.025 0.000 1.016 257 N CA 0.923 53.981 53.050 0.014 0.000 0.866 257 N CB -0.249 38.262 38.487 0.039 0.000 0.980 257 N HN 0.122 nan 8.380 nan 0.000 0.430 258 V N 1.591 121.452 119.914 -0.088 0.000 2.358 258 V HA -0.129 3.992 4.120 0.001 0.000 0.246 258 V C 2.226 178.197 176.094 -0.206 0.000 1.047 258 V CA 1.054 63.197 62.300 -0.260 0.000 1.035 258 V CB -0.359 31.155 31.823 -0.514 0.000 0.658 258 V HN 0.210 nan 8.190 nan 0.000 0.452 259 I N -0.191 120.317 120.570 -0.102 0.000 2.226 259 I HA -0.295 3.875 4.170 0.001 0.000 0.245 259 I C 2.646 178.690 176.117 -0.122 0.000 1.100 259 I CA 1.586 62.834 61.300 -0.087 0.000 1.374 259 I CB -0.343 37.688 38.000 0.053 0.000 1.057 259 I HN 0.334 nan 8.210 nan 0.000 0.413 260 Q N 1.160 120.920 119.800 -0.066 0.000 2.124 260 Q HA -0.154 4.186 4.340 0.001 0.000 0.202 260 Q C 2.189 178.150 176.000 -0.065 0.000 0.977 260 Q CA 2.133 57.904 55.803 -0.054 0.000 0.850 260 Q CB -0.305 28.425 28.738 -0.013 0.000 0.901 260 Q HN 0.507 nan 8.270 nan 0.000 0.429 261 A N -0.820 121.973 122.820 -0.045 0.000 1.933 261 A HA -0.116 4.204 4.320 0.001 0.000 0.218 261 A C 2.219 179.741 177.584 -0.104 0.000 1.175 261 A CA 1.558 53.623 52.037 0.048 0.000 0.628 261 A CB -0.656 18.483 19.000 0.232 0.000 0.814 261 A HN 0.267 nan 8.150 nan 0.000 0.444 262 V N 0.035 119.659 119.914 -0.483 0.000 2.358 262 V HA -0.222 3.899 4.120 0.001 0.000 0.246 262 V C 2.525 178.394 176.094 -0.375 0.000 1.047 262 V CA 1.845 63.653 62.300 -0.820 0.000 1.035 262 V CB -0.725 30.583 31.823 -0.859 0.000 0.658 262 V HN 0.568 nan 8.190 nan 0.000 0.452 263 L N -0.229 120.848 121.223 -0.243 0.000 2.093 263 L HA -0.117 4.224 4.340 0.001 0.000 0.208 263 L C 1.833 178.642 176.870 -0.102 0.000 1.085 263 L CA 1.350 56.095 54.840 -0.157 0.000 0.755 263 L CB -0.490 41.493 42.059 -0.126 0.000 0.904 263 L HN 0.339 nan 8.230 nan 0.000 0.435 264 D N -0.780 119.577 120.400 -0.071 0.000 2.349 264 D HA 0.006 4.647 4.640 0.001 0.000 0.214 264 D C 0.091 176.392 176.300 0.002 0.000 1.063 264 D CA 0.115 54.098 54.000 -0.028 0.000 0.847 264 D CB 0.103 40.898 40.800 -0.008 0.000 0.933 264 D HN 0.163 nan 8.370 nan 0.000 0.513 265 N N 1.224 119.927 118.700 0.005 0.000 2.758 265 N HA -0.127 4.614 4.740 0.001 0.000 0.248 265 N C -0.120 175.458 175.510 0.114 0.000 1.076 265 N CA 0.992 54.082 53.050 0.066 0.000 0.696 265 N CB -1.786 36.724 38.487 0.038 0.000 0.979 265 N HN 0.340 nan 8.380 nan 0.000 0.550 266 T N -3.524 111.120 114.554 0.149 0.000 2.912 266 T HA 0.378 4.729 4.350 0.001 0.000 0.280 266 T C 0.361 175.161 174.700 0.168 0.000 0.989 266 T CA -0.765 61.426 62.100 0.152 0.000 0.995 266 T CB 1.493 70.442 68.868 0.135 0.000 1.077 266 T HN 0.160 nan 8.240 nan 0.000 0.531 267 Y N 3.268 123.576 120.300 0.014 0.000 2.895 267 Y HA 0.174 4.724 4.550 0.001 0.000 0.334 267 Y C -1.359 174.424 175.900 -0.196 0.000 1.261 267 Y CA -1.223 56.824 58.100 -0.089 0.000 1.560 267 Y CB 0.578 39.012 38.460 -0.043 0.000 1.253 267 Y HN 0.462 nan 8.280 nan 0.000 0.582 268 P HA 0.062 nan 4.420 nan 0.000 0.254 268 P C -0.484 176.222 177.300 -0.990 0.000 1.494 268 P CA 0.466 62.602 63.100 -1.606 0.000 0.961 268 P CB -0.401 29.997 31.700 -2.169 0.000 1.493 269 F N 0.655 120.441 119.950 -0.274 0.000 2.668 269 F HA 0.159 4.687 4.527 0.001 0.000 0.297 269 F C 1.275 177.023 175.800 -0.086 0.000 1.124 269 F CA -0.925 56.953 58.000 -0.204 0.000 1.353 269 F CB -0.407 38.443 39.000 -0.251 0.000 0.992 269 F HN -0.063 nan 8.300 nan 0.000 0.524 270 N N 0.000 118.740 118.700 0.066 0.000 1.763 270 N HA 0.000 4.741 4.740 0.001 0.000 0.220 270 N CA 0.000 53.101 53.050 0.085 0.000 0.885 270 N CB 0.000 38.548 38.487 0.102 0.000 1.341 270 N HN 0.000 nan 8.380 nan 0.000 0.667