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 1t03_1_H DATA FIRST_RESID 1 DATA SEQUENCE QITLKESGPG IVQPSQPFRL TcTFSGFSLS TSGIGVTWIR QPSGKGLEWL DATA SEQUENCE ATIWWDDDNR YNPSLKSRLT VSKDTSNNQA FLNMMTVETA DTAIYYcAQS DATA SEQUENCE AITSVTDSAM DHWGQGTSVT VSSAKTTPPS VYPLAPGSAA QTNSMVTLGc DATA SEQUENCE LVKGYFPEPV TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS DATA SEQUENCE ETVTcNVAHP ASSTKVDKKI VPADC 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 1 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 2 I N 2.546 123.097 120.570 -0.032 0.000 2.396 2 I HA 0.351 4.521 4.170 0.000 0.000 0.292 2 I C 0.001 176.123 176.117 0.009 0.000 0.999 2 I CA 0.205 61.535 61.300 0.051 0.000 1.310 2 I CB 1.632 39.698 38.000 0.111 0.000 1.404 2 I HN 0.051 nan 8.210 nan 0.000 0.496 3 T N 4.044 118.665 114.554 0.112 0.000 2.932 3 T HA 0.732 5.082 4.350 0.000 0.000 0.318 3 T C -0.940 173.855 174.700 0.159 0.000 1.265 3 T CA -0.890 61.267 62.100 0.096 0.000 1.036 3 T CB 1.747 70.643 68.868 0.046 0.000 1.209 3 T HN 0.203 nan 8.240 nan 0.000 0.484 4 L N 0.830 122.136 121.223 0.140 0.000 2.422 4 L HA 0.766 5.106 4.340 0.000 0.000 0.264 4 L C -0.416 176.501 176.870 0.078 0.000 0.984 4 L CA -0.812 54.109 54.840 0.135 0.000 0.819 4 L CB 2.216 44.353 42.059 0.129 0.000 1.330 4 L HN 0.820 nan 8.230 nan 0.000 0.410 5 K N 1.688 122.117 120.400 0.048 0.000 2.545 5 K HA 0.516 4.836 4.320 0.000 0.000 0.252 5 K C -1.100 175.531 176.600 0.051 0.000 0.948 5 K CA -0.621 55.692 56.287 0.043 0.000 0.827 5 K CB 1.497 34.011 32.500 0.024 0.000 1.128 5 K HN 0.583 nan 8.250 nan 0.000 0.429 6 E N 1.225 121.474 120.200 0.081 0.000 2.373 6 E HA 0.181 4.531 4.350 0.000 0.000 0.267 6 E C -0.784 175.880 176.600 0.107 0.000 1.032 6 E CA 0.162 56.654 56.400 0.153 0.000 0.889 6 E CB 1.295 31.116 29.700 0.202 0.000 0.984 6 E HN 0.460 nan 8.360 nan 0.000 0.425 7 S N 0.391 116.164 115.700 0.122 0.000 2.600 7 S HA 0.952 5.422 4.470 0.000 0.000 0.300 7 S C -0.031 174.601 174.600 0.052 0.000 1.087 7 S CA -0.426 57.814 58.200 0.067 0.000 0.965 7 S CB 2.112 65.352 63.200 0.066 0.000 1.089 7 S HN 0.660 nan 8.310 nan 0.000 0.496 8 G N 0.663 109.470 108.800 0.011 0.000 2.341 8 G HA2 0.549 4.509 3.960 0.000 0.000 0.299 8 G HA3 0.549 4.509 3.960 0.000 0.000 0.299 8 G C -2.842 172.028 174.900 -0.051 0.000 1.274 8 G CA -0.653 44.428 45.100 -0.031 0.000 0.853 8 G HN 0.531 nan 8.290 nan 0.000 0.493 9 P HA 0.203 nan 4.420 nan 0.000 0.282 9 P C 1.469 178.703 177.300 -0.109 0.000 1.327 9 P CA 1.274 64.328 63.100 -0.076 0.000 0.949 9 P CB 0.980 32.649 31.700 -0.052 0.000 1.445 10 G N 1.804 110.507 108.800 -0.161 0.000 2.594 10 G HA2 -0.329 3.631 3.960 0.000 0.000 0.249 10 G HA3 -0.329 3.631 3.960 0.000 0.000 0.249 10 G C 0.261 175.080 174.900 -0.135 0.000 1.006 10 G CA 0.970 45.980 45.100 -0.149 0.000 0.656 10 G HN 0.570 nan 8.290 nan 0.000 0.565 11 I N -0.333 120.174 120.570 -0.105 0.000 2.586 11 I HA 0.601 4.771 4.170 0.000 0.000 0.288 11 I C -0.964 175.147 176.117 -0.010 0.000 1.147 11 I CA -0.964 60.312 61.300 -0.040 0.000 1.047 11 I CB 1.899 39.894 38.000 -0.007 0.000 1.244 11 I HN -0.052 nan 8.210 nan 0.000 0.429 12 V N 6.484 126.404 119.914 0.010 0.000 2.823 12 V HA 0.438 4.558 4.120 0.000 0.000 0.312 12 V C -0.423 175.715 176.094 0.073 0.000 1.072 12 V CA -0.694 61.633 62.300 0.045 0.000 0.937 12 V CB 2.144 34.005 31.823 0.064 0.000 1.013 12 V HN 0.668 nan 8.190 nan 0.000 0.430 13 Q N 2.771 122.610 119.800 0.065 0.000 2.299 13 Q HA 0.326 4.666 4.340 0.000 0.000 0.246 13 Q C -2.495 173.535 176.000 0.050 0.000 0.935 13 Q CA -1.756 54.078 55.803 0.050 0.000 0.887 13 Q CB 0.818 29.576 28.738 0.034 0.000 1.223 13 Q HN 0.412 nan 8.270 nan 0.000 0.439 14 P HA -0.087 nan 4.420 nan 0.000 0.264 14 P C -0.457 176.860 177.300 0.029 0.000 1.183 14 P CA 0.714 63.834 63.100 0.034 0.000 0.763 14 P CB 0.459 32.167 31.700 0.014 0.000 0.807 15 S N -0.502 115.217 115.700 0.032 0.000 3.586 15 S HA -0.148 4.322 4.470 0.000 0.000 0.309 15 S C 0.077 174.686 174.600 0.015 0.000 1.195 15 S CA 0.714 58.925 58.200 0.018 0.000 0.895 15 S CB -1.435 61.770 63.200 0.008 0.000 0.983 15 S HN 0.584 nan 8.310 nan 0.000 0.563 16 Q N 0.148 119.967 119.800 0.031 0.000 2.433 16 Q HA 0.605 4.945 4.340 0.000 0.000 0.279 16 Q C -2.678 173.339 176.000 0.029 0.000 1.105 16 Q CA -1.850 53.968 55.803 0.026 0.000 0.815 16 Q CB 2.211 30.973 28.738 0.038 0.000 1.403 16 Q HN 0.212 nan 8.270 nan 0.000 0.435 17 P HA 0.515 nan 4.420 nan 0.000 0.287 17 P C -1.212 176.106 177.300 0.030 0.000 1.279 17 P CA -0.464 62.600 63.100 -0.059 0.000 0.867 17 P CB 0.899 32.540 31.700 -0.098 0.000 1.127 18 F N -1.114 118.775 119.950 -0.103 0.000 2.591 18 F HA 0.671 5.198 4.527 0.000 0.000 0.309 18 F C -0.864 174.838 175.800 -0.163 0.000 1.098 18 F CA -1.444 56.479 58.000 -0.128 0.000 0.937 18 F CB 2.019 40.927 39.000 -0.154 0.000 1.250 18 F HN 0.209 nan 8.300 nan 0.000 0.447 19 R N 5.490 126.069 120.500 0.132 0.000 2.358 19 R HA 0.540 4.880 4.340 0.000 0.000 0.309 19 R C -1.610 174.739 176.300 0.081 0.000 1.026 19 R CA -0.534 55.579 56.100 0.023 0.000 0.909 19 R CB 0.764 31.055 30.300 -0.014 0.000 1.153 19 R HN 0.966 nan 8.270 nan 0.000 0.515 20 L N 3.172 124.389 121.223 -0.010 0.000 2.426 20 L HA 0.286 4.626 4.340 0.000 0.000 0.271 20 L C 0.090 177.013 176.870 0.088 0.000 1.169 20 L CA 0.074 54.878 54.840 -0.060 0.000 0.836 20 L CB 1.412 43.238 42.059 -0.389 0.000 1.112 20 L HN 0.575 nan 8.230 nan 0.000 0.465 21 T N 1.318 116.000 114.554 0.213 0.000 2.812 21 T HA 0.191 4.541 4.350 0.000 0.000 0.282 21 T C -0.749 174.071 174.700 0.199 0.000 0.990 21 T CA -0.364 61.845 62.100 0.180 0.000 0.960 21 T CB 1.356 70.311 68.868 0.144 0.000 0.948 21 T HN 0.626 nan 8.240 nan 0.000 0.438 22 c N 5.092 123.762 118.600 0.116 0.000 2.206 22 c HA 0.538 5.108 4.570 0.000 0.000 0.324 22 c C 0.481 174.493 174.090 -0.131 0.000 1.120 22 c CA -0.369 55.967 56.329 0.010 0.000 1.546 22 c CB -1.772 40.652 42.510 -0.143 0.000 2.023 22 c HN 0.928 nan 8.230 nan 0.000 0.448 23 T N 7.152 121.620 114.554 -0.143 0.000 2.733 23 T HA 0.540 4.890 4.350 0.000 0.000 0.294 23 T C -0.396 174.171 174.700 -0.222 0.000 0.956 23 T CA -0.095 61.828 62.100 -0.294 0.000 0.987 23 T CB 0.174 68.928 68.868 -0.191 0.000 0.920 23 T HN 0.620 nan 8.240 nan 0.000 0.470 24 F N 0.410 120.261 119.950 -0.165 0.000 2.639 24 F HA 0.928 5.455 4.527 0.000 0.000 0.339 24 F C -0.047 175.581 175.800 -0.286 0.000 1.071 24 F CA -1.657 56.224 58.000 -0.198 0.000 0.994 24 F CB 1.213 40.072 39.000 -0.235 0.000 1.341 24 F HN 0.554 nan 8.300 nan 0.000 0.498 25 S N -1.577 114.168 115.700 0.075 0.000 2.567 25 S HA 0.635 5.105 4.470 0.000 0.000 0.270 25 S C -0.169 174.418 174.600 -0.022 0.000 1.152 25 S CA -0.303 57.879 58.200 -0.031 0.000 0.835 25 S CB 1.026 64.201 63.200 -0.042 0.000 1.115 25 S HN 2.497 nan 8.310 nan 0.000 0.459 26 G N 0.186 108.974 108.800 -0.020 0.000 2.201 26 G HA2 0.043 4.003 3.960 0.000 0.000 0.212 26 G HA3 0.043 4.003 3.960 0.000 0.000 0.212 26 G C -0.178 174.839 174.900 0.195 0.000 0.994 26 G CA 0.350 45.507 45.100 0.095 0.000 0.644 26 G HN 2.132 nan 8.290 nan 0.000 0.508 27 F N -0.776 119.205 119.950 0.051 0.000 2.725 27 F HA 0.813 5.340 4.527 0.000 0.000 0.309 27 F C -0.562 175.244 175.800 0.010 0.000 1.132 27 F CA -0.754 57.236 58.000 -0.015 0.000 0.957 27 F CB 0.931 39.868 39.000 -0.104 0.000 1.286 27 F HN 0.376 nan 8.300 nan 0.000 0.440 28 S N 1.297 117.088 115.700 0.151 0.000 2.651 28 S HA 0.556 5.026 4.470 0.000 0.000 0.291 28 S C -0.134 174.588 174.600 0.203 0.000 1.141 28 S CA -0.789 57.484 58.200 0.122 0.000 1.027 28 S CB 1.495 64.766 63.200 0.117 0.000 1.043 28 S HN 0.916 nan 8.310 nan 0.000 0.530 29 L N 3.259 124.602 121.223 0.200 0.000 2.688 29 L HA 0.234 4.574 4.340 0.000 0.000 0.234 29 L C 0.957 177.983 176.870 0.259 0.000 1.192 29 L CA 0.105 55.078 54.840 0.222 0.000 0.984 29 L CB -0.225 41.989 42.059 0.259 0.000 1.232 29 L HN 0.666 nan 8.230 nan 0.000 0.465 30 S N -1.815 114.011 115.700 0.210 0.000 2.527 30 S HA 0.014 4.484 4.470 0.000 0.000 0.227 30 S C 0.916 175.615 174.600 0.166 0.000 1.059 30 S CA 0.207 58.536 58.200 0.216 0.000 0.919 30 S CB 0.317 63.613 63.200 0.159 0.000 0.805 30 S HN 0.576 nan 8.310 nan 0.000 0.500 31 T N 1.163 115.760 114.554 0.071 0.000 2.817 31 T HA 0.261 4.611 4.350 0.000 0.000 0.295 31 T C 1.069 175.605 174.700 -0.274 0.000 0.958 31 T CA 0.291 62.366 62.100 -0.041 0.000 1.157 31 T CB 0.956 69.809 68.868 -0.024 0.000 0.898 31 T HN 0.044 nan 8.240 nan 0.000 0.536 32 S N 4.043 119.530 115.700 -0.354 0.000 2.469 32 S HA -0.291 4.179 4.470 0.000 0.000 0.309 32 S C 2.298 176.012 174.600 -1.477 0.000 1.209 32 S CA 2.604 60.337 58.200 -0.778 0.000 1.281 32 S CB -1.368 61.642 63.200 -0.317 0.000 1.265 32 S HN 1.103 nan 8.310 nan 0.000 0.452 33 G N 0.974 109.300 108.800 -0.789 0.000 2.408 33 G HA2 0.064 4.024 3.960 0.000 0.000 0.217 33 G HA3 0.064 4.024 3.960 0.000 0.000 0.217 33 G C 0.658 175.267 174.900 -0.484 0.000 1.150 33 G CA 0.662 45.357 45.100 -0.676 0.000 0.776 33 G HN 0.540 nan 8.290 nan 0.000 0.542 34 I N 0.965 121.306 120.570 -0.382 0.000 3.245 34 I HA 0.342 4.512 4.170 0.000 0.000 0.290 34 I C 1.042 177.153 176.117 -0.009 0.000 1.269 34 I CA 1.721 62.889 61.300 -0.219 0.000 1.383 34 I CB 0.521 38.417 38.000 -0.174 0.000 1.337 34 I HN 0.267 nan 8.210 nan 0.000 0.599 35 G N 2.721 111.393 108.800 -0.212 0.000 2.466 35 G HA2 0.552 4.512 3.960 0.000 0.000 0.291 35 G HA3 0.552 4.512 3.960 0.000 0.000 0.291 35 G C -2.049 172.575 174.900 -0.460 0.000 1.460 35 G CA -0.638 44.279 45.100 -0.306 0.000 0.791 35 G HN 0.459 nan 8.290 nan 0.000 0.505 36 V N -0.061 119.595 119.914 -0.430 0.000 2.735 36 V HA 0.840 4.960 4.120 0.000 0.000 0.310 36 V C -0.061 175.737 176.094 -0.493 0.000 1.061 36 V CA -0.527 61.507 62.300 -0.444 0.000 0.913 36 V CB 2.146 33.782 31.823 -0.312 0.000 1.005 36 V HN 0.945 nan 8.190 nan 0.000 0.428 37 T N 2.320 116.542 114.554 -0.552 0.000 2.908 37 T HA 0.539 4.889 4.350 0.000 0.000 0.290 37 T C -1.439 172.939 174.700 -0.537 0.000 1.034 37 T CA -0.325 61.522 62.100 -0.422 0.000 1.010 37 T CB 1.484 70.184 68.868 -0.281 0.000 1.068 37 T HN 0.595 nan 8.240 nan 0.000 0.481 38 W N 2.756 123.887 121.300 -0.282 0.000 2.336 38 W HA 0.567 5.228 4.660 0.000 0.000 0.315 38 W C -0.605 175.796 176.519 -0.196 0.000 1.016 38 W CA -0.742 56.483 57.345 -0.199 0.000 1.318 38 W CB 0.785 30.154 29.460 -0.152 0.000 1.247 38 W HN 0.286 nan 8.180 nan 0.000 0.414 39 I N 3.254 123.897 120.570 0.122 0.000 2.488 39 I HA 0.510 4.680 4.170 0.000 0.000 0.299 39 I C 0.286 176.567 176.117 0.274 0.000 0.984 39 I CA -1.163 60.243 61.300 0.176 0.000 1.250 39 I CB 1.528 39.660 38.000 0.220 0.000 1.389 39 I HN 0.434 nan 8.210 nan 0.000 0.488 40 R N 2.969 123.557 120.500 0.147 0.000 2.892 40 R HA 0.577 4.917 4.340 0.000 0.000 0.265 40 R C -1.135 175.203 176.300 0.063 0.000 1.025 40 R CA -0.617 55.434 56.100 -0.082 0.000 0.982 40 R CB 1.965 32.108 30.300 -0.262 0.000 1.185 40 R HN 0.728 nan 8.270 nan 0.000 0.484 41 Q N 2.774 122.565 119.800 -0.015 0.000 2.605 41 Q HA 0.325 4.665 4.340 0.000 0.000 0.228 41 Q C -2.673 173.339 176.000 0.020 0.000 0.805 41 Q CA -1.711 54.144 55.803 0.087 0.000 0.894 41 Q CB 2.053 30.952 28.738 0.268 0.000 1.469 41 Q HN 0.380 nan 8.270 nan 0.000 0.445 42 P HA 0.003 nan 4.420 nan 0.000 0.271 42 P C -0.834 176.491 177.300 0.041 0.000 1.244 42 P CA -0.044 63.068 63.100 0.020 0.000 0.793 42 P CB 0.584 32.304 31.700 0.032 0.000 0.984 43 S N 0.767 116.495 115.700 0.047 0.000 2.519 43 S HA 0.327 4.797 4.470 0.000 0.000 0.310 43 S C 1.453 176.084 174.600 0.051 0.000 1.201 43 S CA 0.297 58.529 58.200 0.052 0.000 1.179 43 S CB -1.223 62.016 63.200 0.065 0.000 1.104 43 S HN 0.943 nan 8.310 nan 0.000 0.527 44 G N 3.338 112.167 108.800 0.048 0.000 2.383 44 G HA2 -0.271 3.689 3.960 0.000 0.000 0.229 44 G HA3 -0.271 3.689 3.960 0.000 0.000 0.229 44 G C 0.320 175.243 174.900 0.040 0.000 1.089 44 G CA 0.170 45.296 45.100 0.043 0.000 0.640 44 G HN 0.627 nan 8.290 nan 0.000 0.510 45 K N 0.951 121.376 120.400 0.042 0.000 2.284 45 K HA 0.477 4.797 4.320 0.000 0.000 0.243 45 K C 1.277 177.901 176.600 0.041 0.000 1.075 45 K CA -0.001 56.310 56.287 0.040 0.000 0.868 45 K CB -0.052 32.473 32.500 0.042 0.000 1.157 45 K HN 0.396 nan 8.250 nan 0.000 0.512 46 G N -0.023 108.802 108.800 0.040 0.000 2.535 46 G HA2 0.363 4.323 3.960 0.000 0.000 0.303 46 G HA3 0.363 4.323 3.960 0.000 0.000 0.303 46 G C -0.364 174.571 174.900 0.058 0.000 1.237 46 G CA -0.861 44.262 45.100 0.039 0.000 0.986 46 G HN 0.327 nan 8.290 nan 0.000 0.494 47 L N -0.065 121.193 121.223 0.059 0.000 2.461 47 L HA 0.288 4.628 4.340 0.000 0.000 0.272 47 L C 0.567 177.514 176.870 0.129 0.000 1.197 47 L CA 0.332 55.232 54.840 0.100 0.000 0.836 47 L CB 0.817 42.932 42.059 0.093 0.000 1.105 47 L HN 0.573 nan 8.230 nan 0.000 0.477 48 E N 1.275 121.571 120.200 0.159 0.000 2.343 48 E HA 0.255 4.605 4.350 0.000 0.000 0.270 48 E C -1.886 174.862 176.600 0.247 0.000 0.895 48 E CA -0.835 55.671 56.400 0.177 0.000 0.767 48 E CB 1.966 31.735 29.700 0.115 0.000 1.248 48 E HN 0.451 nan 8.360 nan 0.000 0.440 49 W N 5.530 126.884 121.300 0.091 0.000 2.429 49 W HA 0.362 5.022 4.660 0.000 0.000 0.314 49 W C -0.731 175.846 176.519 0.097 0.000 1.062 49 W CA -0.409 56.990 57.345 0.089 0.000 1.211 49 W CB 0.657 30.162 29.460 0.075 0.000 1.305 49 W HN 0.602 nan 8.180 nan 0.000 0.476 50 L N 4.400 125.214 121.223 -0.682 0.000 2.265 50 L HA 0.565 4.905 4.340 0.000 0.000 0.195 50 L C 0.907 177.020 176.870 -1.262 0.000 1.083 50 L CA 0.595 55.053 54.840 -0.637 0.000 0.798 50 L CB -0.461 41.460 42.059 -0.230 0.000 0.989 50 L HN 0.523 nan 8.230 nan 0.000 0.472 51 A N -1.359 120.622 122.820 -1.398 0.000 2.567 51 A HA 0.628 4.948 4.320 0.000 0.000 0.291 51 A C -1.151 176.149 177.584 -0.472 0.000 1.048 51 A CA -0.403 50.910 52.037 -1.207 0.000 0.661 51 A CB 1.184 19.629 19.000 -0.925 0.000 1.288 51 A HN -0.063 nan 8.150 nan 0.000 0.424 52 T N 1.318 115.841 114.554 -0.052 0.000 2.879 52 T HA 0.565 4.915 4.350 0.000 0.000 0.290 52 T C -0.684 173.914 174.700 -0.171 0.000 0.993 52 T CA -0.105 61.954 62.100 -0.068 0.000 0.975 52 T CB 1.146 70.049 68.868 0.058 0.000 0.981 52 T HN 0.756 nan 8.240 nan 0.000 0.439 53 I N 2.952 123.375 120.570 -0.244 0.000 2.359 53 I HA 0.607 4.777 4.170 0.000 0.000 0.294 53 I C -1.237 174.762 176.117 -0.197 0.000 0.987 53 I CA -0.696 60.552 61.300 -0.086 0.000 1.225 53 I CB 0.909 38.930 38.000 0.036 0.000 1.366 53 I HN 0.650 nan 8.210 nan 0.000 0.466 54 W N 6.136 127.527 121.300 0.151 0.000 2.655 54 W HA 0.349 5.009 4.660 0.000 0.000 0.358 54 W C 0.583 177.258 176.519 0.259 0.000 1.100 54 W CA -0.543 56.961 57.345 0.264 0.000 1.195 54 W CB 0.613 30.177 29.460 0.174 0.000 1.403 54 W HN 0.671 nan 8.180 nan 0.000 0.589 55 W N 0.521 122.013 121.300 0.320 0.000 2.342 55 W HA -0.219 4.441 4.660 0.000 0.000 0.297 55 W C 1.310 177.935 176.519 0.177 0.000 1.213 55 W CA 1.703 59.168 57.345 0.200 0.000 1.251 55 W CB -0.549 29.010 29.460 0.165 0.000 1.136 55 W HN 0.343 nan 8.180 nan 0.000 0.526 56 D N -0.421 119.481 120.400 -0.830 0.000 2.349 56 D HA -0.124 4.516 4.640 0.000 0.000 0.224 56 D C 0.449 176.597 176.300 -0.254 0.000 1.029 56 D CA 0.961 54.549 54.000 -0.687 0.000 0.879 56 D CB -0.868 39.300 40.800 -1.054 0.000 0.906 56 D HN 0.317 nan 8.370 nan 0.000 0.528 57 D N -0.081 120.278 120.400 -0.069 0.000 2.907 57 D HA -0.190 4.450 4.640 0.000 0.000 0.226 57 D C -0.475 175.860 176.300 0.059 0.000 1.141 57 D CA 0.879 54.910 54.000 0.052 0.000 0.779 57 D CB -1.328 39.499 40.800 0.046 0.000 1.095 57 D HN 0.423 nan 8.370 nan 0.000 0.430 58 D N 0.786 121.212 120.400 0.044 0.000 2.561 58 D HA 0.058 4.698 4.640 0.000 0.000 0.232 58 D C 0.137 176.588 176.300 0.251 0.000 1.198 58 D CA -0.167 53.865 54.000 0.054 0.000 0.826 58 D CB -0.351 40.375 40.800 -0.123 0.000 0.992 58 D HN 0.332 nan 8.370 nan 0.000 0.490 59 N N 0.963 119.859 118.700 0.326 0.000 2.121 59 N HA -0.108 4.632 4.740 0.000 0.000 0.260 59 N C -0.143 175.627 175.510 0.434 0.000 1.229 59 N CA 0.348 53.629 53.050 0.384 0.000 0.830 59 N CB 0.481 39.163 38.487 0.324 0.000 1.073 59 N HN 0.039 nan 8.380 nan 0.000 0.465 60 R N 1.482 122.245 120.500 0.438 0.000 2.621 60 R HA 0.408 4.748 4.340 0.000 0.000 0.292 60 R C -1.272 175.329 176.300 0.501 0.000 0.969 60 R CA -0.755 55.670 56.100 0.541 0.000 0.887 60 R CB 0.741 31.381 30.300 0.567 0.000 1.180 60 R HN 0.522 nan 8.270 nan 0.000 0.450 61 Y N 0.114 120.640 120.300 0.377 0.000 2.468 61 Y HA 0.264 4.814 4.550 0.000 0.000 0.342 61 Y C 0.762 176.874 175.900 0.353 0.000 1.021 61 Y CA -1.418 56.797 58.100 0.191 0.000 1.079 61 Y CB 1.353 39.863 38.460 0.083 0.000 1.226 61 Y HN 0.515 nan 8.280 nan 0.000 0.460 62 N N 3.979 122.838 118.700 0.266 0.000 2.429 62 N HA 0.077 4.817 4.740 0.000 0.000 0.271 62 N C -2.067 173.625 175.510 0.303 0.000 1.272 62 N CA -1.058 52.253 53.050 0.434 0.000 0.921 62 N CB 0.798 39.413 38.487 0.212 0.000 1.128 62 N HN 0.264 nan 8.380 nan 0.000 0.481 63 P HA -0.196 nan 4.420 nan 0.000 0.218 63 P C 0.660 178.043 177.300 0.137 0.000 1.150 63 P CA 1.293 64.505 63.100 0.186 0.000 0.841 63 P CB 0.206 32.000 31.700 0.158 0.000 0.784 64 S N -1.464 114.321 115.700 0.142 0.000 2.453 64 S HA 0.018 4.488 4.470 0.000 0.000 0.231 64 S C 1.290 175.942 174.600 0.087 0.000 1.005 64 S CA 0.885 59.147 58.200 0.104 0.000 0.949 64 S CB -0.387 62.876 63.200 0.105 0.000 0.774 64 S HN 0.184 nan 8.310 nan 0.000 0.510 65 L N 0.235 121.517 121.223 0.098 0.000 3.229 65 L HA 0.333 4.673 4.340 0.000 0.000 0.286 65 L C 1.532 178.450 176.870 0.080 0.000 1.239 65 L CA -0.097 54.788 54.840 0.075 0.000 1.035 65 L CB 0.092 42.192 42.059 0.067 0.000 1.408 65 L HN 0.070 nan 8.230 nan 0.000 0.593 66 K N 0.818 121.273 120.400 0.091 0.000 2.103 66 K HA -0.213 4.107 4.320 0.000 0.000 0.207 66 K C 2.166 178.734 176.600 -0.054 0.000 1.048 66 K CA 1.794 58.101 56.287 0.033 0.000 0.930 66 K CB 0.095 32.592 32.500 -0.006 0.000 0.716 66 K HN 0.220 nan 8.250 nan 0.000 0.444 67 S N 0.230 115.914 115.700 -0.027 0.000 2.442 67 S HA -0.071 4.399 4.470 0.000 0.000 0.236 67 S C 1.381 175.954 174.600 -0.046 0.000 1.007 67 S CA 0.884 59.059 58.200 -0.042 0.000 0.965 67 S CB -0.036 63.151 63.200 -0.021 0.000 0.773 67 S HN 0.383 nan 8.310 nan 0.000 0.504 68 R N -0.399 120.082 120.500 -0.031 0.000 2.476 68 R HA 0.406 4.746 4.340 0.000 0.000 0.276 68 R C -0.089 176.171 176.300 -0.068 0.000 0.941 68 R CA -0.135 55.933 56.100 -0.054 0.000 1.088 68 R CB 0.395 30.668 30.300 -0.045 0.000 1.216 68 R HN 0.333 nan 8.270 nan 0.000 0.533 69 L N 0.517 121.739 121.223 -0.002 0.000 2.331 69 L HA 0.567 4.907 4.340 0.000 0.000 0.268 69 L C -0.309 176.659 176.870 0.164 0.000 1.015 69 L CA -0.564 54.321 54.840 0.075 0.000 0.807 69 L CB 2.214 44.419 42.059 0.242 0.000 1.293 69 L HN -0.088 nan 8.230 nan 0.000 0.451 70 T N 0.275 114.992 114.554 0.272 0.000 4.045 70 T HA 0.266 4.616 4.350 0.000 0.000 0.399 70 T C -0.883 173.928 174.700 0.185 0.000 1.270 70 T CA -0.509 61.771 62.100 0.299 0.000 1.126 70 T CB 1.524 70.430 68.868 0.063 0.000 1.272 70 T HN 0.162 nan 8.240 nan 0.000 0.472 71 V N 2.746 122.826 119.914 0.276 0.000 2.850 71 V HA 1.000 5.120 4.120 0.000 0.000 0.315 71 V C 0.089 176.305 176.094 0.204 0.000 1.064 71 V CA -0.554 61.828 62.300 0.136 0.000 0.979 71 V CB 2.000 33.822 31.823 -0.003 0.000 1.039 71 V HN 1.182 nan 8.190 nan 0.000 0.452 72 S N 1.345 117.196 115.700 0.251 0.000 2.656 72 S HA 0.674 5.144 4.470 0.000 0.000 0.265 72 S C -1.117 173.714 174.600 0.384 0.000 1.132 72 S CA -1.212 57.155 58.200 0.278 0.000 0.819 72 S CB 2.002 65.338 63.200 0.227 0.000 1.119 72 S HN 0.916 nan 8.310 nan 0.000 0.476 73 K N -0.437 120.183 120.400 0.366 0.000 2.234 73 K HA 0.798 5.119 4.320 0.000 0.000 0.263 73 K C -1.926 174.908 176.600 0.391 0.000 1.006 73 K CA -0.832 55.674 56.287 0.366 0.000 0.854 73 K CB 1.196 33.852 32.500 0.261 0.000 1.497 73 K HN 0.547 nan 8.250 nan 0.000 0.417 74 D N 0.320 120.894 120.400 0.291 0.000 3.117 74 D HA 0.093 4.733 4.640 0.000 0.000 0.241 74 D C -0.134 176.250 176.300 0.140 0.000 1.385 74 D CA -0.131 54.005 54.000 0.226 0.000 0.855 74 D CB 0.760 41.739 40.800 0.299 0.000 1.498 74 D HN 0.606 nan 8.370 nan 0.000 0.584 75 T N -0.322 114.325 114.554 0.155 0.000 2.714 75 T HA -0.179 4.171 4.350 0.000 0.000 0.268 75 T C 1.842 176.599 174.700 0.096 0.000 1.036 75 T CA 1.848 64.042 62.100 0.156 0.000 1.148 75 T CB 0.076 69.038 68.868 0.158 0.000 0.856 75 T HN 0.234 nan 8.240 nan 0.000 0.462 76 S N 1.636 117.376 115.700 0.067 0.000 2.383 76 S HA -0.037 4.433 4.470 0.000 0.000 0.227 76 S C 1.805 176.397 174.600 -0.013 0.000 1.026 76 S CA 0.868 59.088 58.200 0.033 0.000 0.981 76 S CB -0.288 62.933 63.200 0.035 0.000 0.818 76 S HN 0.470 nan 8.310 nan 0.000 0.472 77 N N 1.418 120.100 118.700 -0.030 0.000 2.336 77 N HA 0.184 4.924 4.740 0.000 0.000 0.189 77 N C -0.381 174.970 175.510 -0.265 0.000 1.113 77 N CA -0.048 52.944 53.050 -0.096 0.000 0.858 77 N CB -0.107 38.359 38.487 -0.036 0.000 0.970 77 N HN 0.167 nan 8.380 nan 0.000 0.471 78 N N 0.616 119.129 118.700 -0.311 0.000 2.725 78 N HA -0.203 4.537 4.740 0.000 0.000 0.249 78 N C -0.910 173.728 175.510 -1.454 0.000 1.103 78 N CA 0.845 53.365 53.050 -0.883 0.000 0.707 78 N CB -1.152 36.769 38.487 -0.943 0.000 1.043 78 N HN 0.542 nan 8.380 nan 0.000 0.553 79 Q N -0.272 119.144 119.800 -0.641 0.000 2.297 79 Q HA 0.823 5.163 4.340 0.000 0.000 0.268 79 Q C -0.350 175.403 176.000 -0.412 0.000 1.045 79 Q CA -0.706 54.727 55.803 -0.616 0.000 0.861 79 Q CB 2.220 30.643 28.738 -0.525 0.000 1.344 79 Q HN 0.289 nan 8.270 nan 0.000 0.452 80 A N 1.353 123.891 122.820 -0.470 0.000 2.422 80 A HA 0.790 5.110 4.320 0.000 0.000 0.302 80 A C -1.580 175.812 177.584 -0.320 0.000 1.041 80 A CA -0.507 51.421 52.037 -0.182 0.000 0.708 80 A CB 0.830 19.914 19.000 0.140 0.000 1.257 80 A HN 0.561 nan 8.150 nan 0.000 0.414 81 F N 0.820 120.965 119.950 0.325 0.000 2.598 81 F HA 0.807 5.334 4.527 0.000 0.000 0.327 81 F C -0.319 175.512 175.800 0.052 0.000 1.057 81 F CA -1.120 57.003 58.000 0.205 0.000 0.957 81 F CB 2.130 41.170 39.000 0.066 0.000 1.278 81 F HN 0.448 nan 8.300 nan 0.000 0.484 82 L N 2.343 123.484 121.223 -0.137 0.000 2.476 82 L HA 0.607 4.947 4.340 0.000 0.000 0.269 82 L C -1.852 174.785 176.870 -0.388 0.000 0.965 82 L CA -0.677 53.848 54.840 -0.525 0.000 0.845 82 L CB 1.453 42.569 42.059 -1.572 0.000 1.259 82 L HN 0.550 nan 8.230 nan 0.000 0.403 83 N N 4.987 123.516 118.700 -0.286 0.000 2.362 83 N HA 0.753 5.493 4.740 0.000 0.000 0.298 83 N C -1.120 174.132 175.510 -0.430 0.000 1.048 83 N CA -0.286 52.570 53.050 -0.323 0.000 0.858 83 N CB 2.079 40.452 38.487 -0.189 0.000 1.218 83 N HN 0.793 nan 8.380 nan 0.000 0.488 84 M N 2.712 121.889 119.600 -0.706 0.000 2.253 84 M HA 0.508 4.988 4.480 0.000 0.000 0.314 84 M C -1.542 174.475 176.300 -0.471 0.000 1.019 84 M CA -0.600 54.298 55.300 -0.671 0.000 0.932 84 M CB 0.901 32.831 32.600 -1.117 0.000 1.606 84 M HN 0.265 nan 8.290 nan 0.000 0.430 85 M N 2.670 122.115 119.600 -0.257 0.000 2.367 85 M HA 0.373 4.853 4.480 0.000 0.000 0.339 85 M C 0.079 176.316 176.300 -0.105 0.000 1.177 85 M CA -0.159 55.045 55.300 -0.159 0.000 1.068 85 M CB 0.541 33.075 32.600 -0.110 0.000 1.602 85 M HN 0.861 nan 8.290 nan 0.000 0.457 86 T N 1.182 115.698 114.554 -0.064 0.000 2.648 86 T HA -0.024 4.326 4.350 0.000 0.000 0.488 86 T C 0.122 174.819 174.700 -0.005 0.000 0.793 86 T CA 0.350 62.435 62.100 -0.025 0.000 2.554 86 T CB -1.927 66.929 68.868 -0.021 0.000 1.654 86 T HN 0.699 nan 8.240 nan 0.000 0.499 87 V N -0.165 119.766 119.914 0.029 0.000 2.904 87 V HA 0.850 4.970 4.120 0.000 0.000 0.305 87 V C 0.302 176.447 176.094 0.085 0.000 1.067 87 V CA -0.827 61.527 62.300 0.091 0.000 1.044 87 V CB 1.854 33.800 31.823 0.204 0.000 1.050 87 V HN 0.763 nan 8.190 nan 0.000 0.475 88 E N 0.776 121.036 120.200 0.101 0.000 2.393 88 E HA 0.319 4.669 4.350 0.000 0.000 0.273 88 E C 0.687 177.340 176.600 0.088 0.000 0.918 88 E CA -0.078 56.368 56.400 0.076 0.000 0.773 88 E CB 1.688 31.422 29.700 0.057 0.000 1.275 88 E HN 0.796 nan 8.360 nan 0.000 0.451 89 T N -0.866 113.726 114.554 0.063 0.000 2.680 89 T HA -0.321 4.029 4.350 0.000 0.000 0.268 89 T C 1.932 176.679 174.700 0.079 0.000 1.033 89 T CA 1.941 64.079 62.100 0.062 0.000 1.152 89 T CB -0.714 68.175 68.868 0.034 0.000 0.859 89 T HN 0.587 nan 8.240 nan 0.000 0.452 90 A N 1.830 124.695 122.820 0.074 0.000 2.131 90 A HA -0.110 4.210 4.320 0.000 0.000 0.220 90 A C 2.066 179.714 177.584 0.107 0.000 1.158 90 A CA 1.649 53.733 52.037 0.078 0.000 0.665 90 A CB -0.608 18.432 19.000 0.067 0.000 0.795 90 A HN 0.608 nan 8.150 nan 0.000 0.460 91 D N -0.442 120.045 120.400 0.146 0.000 2.348 91 D HA 0.008 4.648 4.640 0.000 0.000 0.211 91 D C 0.089 176.539 176.300 0.251 0.000 0.998 91 D CA 0.466 54.606 54.000 0.233 0.000 0.873 91 D CB -0.172 40.814 40.800 0.311 0.000 0.925 91 D HN 0.233 nan 8.370 nan 0.000 0.524 92 T N 1.635 116.286 114.554 0.163 0.000 2.829 92 T HA 0.398 4.748 4.350 0.000 0.000 0.293 92 T C 0.301 175.073 174.700 0.119 0.000 0.970 92 T CA 0.085 62.267 62.100 0.137 0.000 1.168 92 T CB 0.823 69.758 68.868 0.112 0.000 0.911 92 T HN 0.160 nan 8.240 nan 0.000 0.535 93 A N 3.843 126.744 122.820 0.134 0.000 2.428 93 A HA 0.663 4.983 4.320 0.000 0.000 0.304 93 A C -1.661 175.936 177.584 0.022 0.000 1.085 93 A CA -0.886 51.161 52.037 0.017 0.000 0.605 93 A CB 0.679 19.599 19.000 -0.133 0.000 1.393 93 A HN 0.667 nan 8.150 nan 0.000 0.541 94 I N 0.862 121.380 120.570 -0.086 0.000 2.354 94 I HA 0.442 4.612 4.170 0.000 0.000 0.292 94 I C -1.397 174.588 176.117 -0.219 0.000 0.989 94 I CA -0.377 60.866 61.300 -0.095 0.000 1.188 94 I CB 1.279 39.185 38.000 -0.156 0.000 1.342 94 I HN 0.545 nan 8.210 nan 0.000 0.457 95 Y N 5.852 126.071 120.300 -0.136 0.000 2.328 95 Y HA 0.443 4.993 4.550 0.000 0.000 0.337 95 Y C -0.625 175.271 175.900 -0.007 0.000 1.008 95 Y CA -0.572 57.552 58.100 0.041 0.000 1.129 95 Y CB 0.826 39.368 38.460 0.137 0.000 1.185 95 Y HN 0.313 nan 8.280 nan 0.000 0.476 96 Y N 1.664 122.166 120.300 0.338 0.000 2.409 96 Y HA 0.539 5.089 4.550 0.000 0.000 0.339 96 Y C -0.056 175.835 175.900 -0.014 0.000 1.033 96 Y CA -1.452 56.770 58.100 0.203 0.000 1.094 96 Y CB 1.474 40.086 38.460 0.253 0.000 1.210 96 Y HN 0.696 nan 8.280 nan 0.000 0.456 97 c N 1.214 119.717 118.600 -0.161 0.000 2.322 97 c HA 0.990 5.560 4.570 0.000 0.000 0.324 97 c C -0.176 173.588 174.090 -0.544 0.000 1.249 97 c CA -0.703 55.144 56.329 -0.804 0.000 1.453 97 c CB -0.510 41.110 42.510 -1.483 0.000 2.145 97 c HN 0.993 nan 8.230 nan 0.000 0.466 98 A N 3.939 126.339 122.820 -0.699 0.000 2.355 98 A HA 0.697 5.017 4.320 0.000 0.000 0.324 98 A C -0.368 176.871 177.584 -0.576 0.000 1.117 98 A CA -0.345 51.269 52.037 -0.705 0.000 0.785 98 A CB 1.163 19.302 19.000 -1.436 0.000 1.254 98 A HN 0.933 nan 8.150 nan 0.000 0.453 99 Q N 1.683 121.218 119.800 -0.442 0.000 2.348 99 Q HA 0.224 4.564 4.340 0.000 0.000 0.251 99 Q C -0.306 175.360 176.000 -0.556 0.000 1.113 99 Q CA 0.221 55.688 55.803 -0.559 0.000 0.902 99 Q CB 0.528 28.868 28.738 -0.663 0.000 1.333 99 Q HN 0.704 nan 8.270 nan 0.000 0.457 100 S N 2.564 117.938 115.700 -0.544 0.000 2.585 100 S HA 0.810 5.280 4.470 0.000 0.000 0.277 100 S C -1.170 173.194 174.600 -0.394 0.000 1.241 100 S CA -0.114 57.825 58.200 -0.434 0.000 1.041 100 S CB 1.026 63.945 63.200 -0.467 0.000 0.987 100 S HN 0.679 nan 8.310 nan 0.000 0.512 101 A N 4.278 126.961 122.820 -0.229 0.000 2.513 101 A HA 0.558 4.878 4.320 0.000 0.000 0.296 101 A C -1.062 176.505 177.584 -0.028 0.000 1.052 101 A CA -0.642 51.305 52.037 -0.150 0.000 0.714 101 A CB 0.812 19.653 19.000 -0.265 0.000 1.279 101 A HN 0.787 nan 8.150 nan 0.000 0.397 102 I N 3.200 123.793 120.570 0.039 0.000 2.301 102 I HA 0.164 4.334 4.170 0.000 0.000 0.292 102 I C 1.148 177.223 176.117 -0.071 0.000 1.046 102 I CA -0.178 61.127 61.300 0.009 0.000 1.282 102 I CB 1.430 39.431 38.000 0.000 0.000 1.409 102 I HN 0.843 nan 8.210 nan 0.000 0.484 103 T N 3.082 117.598 114.554 -0.063 0.000 2.814 103 T HA -0.022 4.328 4.350 0.000 0.000 0.254 103 T C 0.888 175.552 174.700 -0.060 0.000 1.037 103 T CA 0.653 62.710 62.100 -0.071 0.000 1.143 103 T CB 0.189 69.020 68.868 -0.062 0.000 0.866 103 T HN 0.568 nan 8.240 nan 0.000 0.431 104 S N -1.063 114.609 115.700 -0.047 0.000 2.903 104 S HA 0.385 4.855 4.470 0.000 0.000 0.314 104 S C 1.052 175.631 174.600 -0.034 0.000 1.177 104 S CA -0.541 57.636 58.200 -0.040 0.000 0.859 104 S CB 1.094 64.275 63.200 -0.032 0.000 1.265 104 S HN -0.032 nan 8.310 nan 0.000 0.584 105 V N 1.842 121.739 119.914 -0.029 0.000 2.982 105 V HA -0.059 4.061 4.120 0.000 0.000 0.265 105 V C 1.830 177.909 176.094 -0.025 0.000 1.122 105 V CA 2.213 64.498 62.300 -0.026 0.000 1.143 105 V CB -1.596 30.215 31.823 -0.021 0.000 0.726 105 V HN 0.958 nan 8.190 nan 0.000 0.507 106 T N -4.891 109.648 114.554 -0.024 0.000 2.992 106 T HA 0.143 4.493 4.350 0.000 0.000 0.255 106 T C 0.201 174.890 174.700 -0.020 0.000 0.938 106 T CA -0.278 61.809 62.100 -0.021 0.000 0.895 106 T CB 0.275 69.132 68.868 -0.019 0.000 1.221 106 T HN 0.451 nan 8.240 nan 0.000 0.512 107 D N 2.311 122.698 120.400 -0.022 0.000 2.280 107 D HA 0.518 5.158 4.640 0.000 0.000 0.236 107 D C -1.001 175.290 176.300 -0.015 0.000 1.082 107 D CA -0.119 53.869 54.000 -0.021 0.000 0.834 107 D CB 1.876 42.660 40.800 -0.027 0.000 1.100 107 D HN 0.217 nan 8.370 nan 0.000 0.486 108 S N 0.920 116.620 115.700 -0.001 0.000 2.750 108 S HA 0.633 5.103 4.470 0.000 0.000 0.276 108 S C -1.349 173.265 174.600 0.023 0.000 1.165 108 S CA -0.439 57.779 58.200 0.030 0.000 1.047 108 S CB 0.710 63.954 63.200 0.073 0.000 1.056 108 S HN 0.634 nan 8.310 nan 0.000 0.481 109 A N 4.540 127.355 122.820 -0.007 0.000 2.594 109 A HA 0.731 5.051 4.320 0.000 0.000 0.291 109 A C -0.642 176.905 177.584 -0.062 0.000 1.105 109 A CA -0.833 51.196 52.037 -0.013 0.000 0.694 109 A CB 1.253 20.247 19.000 -0.010 0.000 1.291 109 A HN 0.763 nan 8.150 nan 0.000 0.410 110 M N 2.103 121.696 119.600 -0.011 0.000 3.237 110 M HA 0.097 4.577 4.480 0.000 0.000 0.266 110 M C -0.185 176.123 176.300 0.013 0.000 1.456 110 M CA -0.108 55.151 55.300 -0.068 0.000 1.593 110 M CB -0.586 32.001 32.600 -0.022 0.000 1.129 110 M HN 0.771 nan 8.290 nan 0.000 0.547 111 D N 0.449 120.730 120.400 -0.198 0.000 2.133 111 D HA -0.129 4.511 4.640 0.000 0.000 0.195 111 D C 0.211 176.294 176.300 -0.362 0.000 0.997 111 D CA 1.611 55.390 54.000 -0.369 0.000 0.840 111 D CB 0.152 40.536 40.800 -0.694 0.000 0.947 111 D HN 0.456 nan 8.370 nan 0.000 0.452 112 H N -1.904 117.188 119.070 0.036 0.000 2.771 112 H HA 0.302 4.858 4.556 0.000 0.000 0.361 112 H C -0.765 174.644 175.328 0.135 0.000 1.108 112 H CA -0.879 55.244 56.048 0.125 0.000 1.201 112 H CB 0.462 30.242 29.762 0.031 0.000 1.681 112 H HN -0.043 nan 8.280 nan 0.000 0.534 113 W N 0.752 122.103 121.300 0.086 0.000 2.671 113 W HA 0.610 5.270 4.660 0.000 0.000 0.360 113 W C 0.904 177.477 176.519 0.090 0.000 1.128 113 W CA -0.513 56.861 57.345 0.049 0.000 1.184 113 W CB 0.923 30.384 29.460 0.001 0.000 1.415 113 W HN 0.700 nan 8.180 nan 0.000 0.604 114 G N -0.422 108.584 108.800 0.344 0.000 2.642 114 G HA2 0.343 4.303 3.960 0.000 0.000 0.291 114 G HA3 0.343 4.303 3.960 0.000 0.000 0.291 114 G C -0.119 174.996 174.900 0.358 0.000 1.345 114 G CA -0.441 44.813 45.100 0.258 0.000 1.043 114 G HN 0.512 nan 8.290 nan 0.000 0.528 115 Q N -0.939 119.001 119.800 0.235 0.000 2.376 115 Q HA 0.334 4.674 4.340 0.000 0.000 0.206 115 Q C 1.066 177.128 176.000 0.103 0.000 0.921 115 Q CA 0.468 56.397 55.803 0.211 0.000 0.911 115 Q CB 0.653 29.458 28.738 0.112 0.000 1.032 115 Q HN 1.035 nan 8.270 nan 0.000 0.510 116 G N 0.815 109.614 108.800 -0.002 0.000 2.690 116 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 116 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 116 G C -0.602 174.230 174.900 -0.114 0.000 1.277 116 G CA -0.572 44.365 45.100 -0.271 0.000 0.799 116 G HN 0.041 nan 8.290 nan 0.000 0.613 117 T N 0.039 114.559 114.554 -0.056 0.000 2.885 117 T HA 0.645 4.995 4.350 0.000 0.000 0.285 117 T C 0.307 174.997 174.700 -0.016 0.000 1.019 117 T CA 0.194 62.283 62.100 -0.018 0.000 1.010 117 T CB 1.818 70.689 68.868 0.006 0.000 1.022 117 T HN 1.280 nan 8.240 nan 0.000 0.466 118 S N 2.382 118.057 115.700 -0.041 0.000 2.415 118 S HA 0.460 4.930 4.470 0.000 0.000 0.313 118 S C -0.345 174.216 174.600 -0.064 0.000 1.067 118 S CA -0.625 57.556 58.200 -0.032 0.000 1.099 118 S CB -0.420 62.752 63.200 -0.047 0.000 0.991 118 S HN 0.480 nan 8.310 nan 0.000 0.491 119 V N 5.428 125.311 119.914 -0.052 0.000 2.427 119 V HA 0.648 4.768 4.120 0.000 0.000 0.286 119 V C 0.456 176.506 176.094 -0.073 0.000 1.034 119 V CA -0.535 61.637 62.300 -0.214 0.000 0.893 119 V CB 1.539 32.983 31.823 -0.631 0.000 0.982 119 V HN 0.923 nan 8.190 nan 0.000 0.452 120 T N 1.865 116.379 114.554 -0.067 0.000 2.921 120 T HA 0.676 5.026 4.350 0.000 0.000 0.297 120 T C -0.921 173.819 174.700 0.066 0.000 1.013 120 T CA -0.651 61.473 62.100 0.041 0.000 0.990 120 T CB 1.536 70.458 68.868 0.090 0.000 1.023 120 T HN 0.286 nan 8.240 nan 0.000 0.447 121 V N 2.940 122.910 119.914 0.093 0.000 2.383 121 V HA 0.794 4.914 4.120 0.000 0.000 0.275 121 V C 0.347 176.503 176.094 0.103 0.000 1.036 121 V CA -0.521 61.836 62.300 0.095 0.000 0.889 121 V CB 0.778 32.656 31.823 0.093 0.000 0.985 121 V HN 1.117 nan 8.190 nan 0.000 0.459 122 S N 2.362 118.124 115.700 0.103 0.000 2.590 122 S HA 0.227 4.697 4.470 0.000 0.000 0.286 122 S C 0.761 175.318 174.600 -0.072 0.000 1.147 122 S CA 0.010 58.216 58.200 0.009 0.000 0.963 122 S CB 1.630 64.867 63.200 0.062 0.000 1.124 122 S HN 0.938 nan 8.310 nan 0.000 0.458 123 S N 2.955 118.578 115.700 -0.128 0.000 2.469 123 S HA 0.163 4.633 4.470 0.000 0.000 0.238 123 S C 1.185 175.655 174.600 -0.218 0.000 0.998 123 S CA 0.459 58.587 58.200 -0.121 0.000 0.957 123 S CB -0.600 62.540 63.200 -0.100 0.000 0.764 123 S HN 1.332 nan 8.310 nan 0.000 0.514 124 A N 1.900 124.434 122.820 -0.477 0.000 2.613 124 A HA 0.153 4.473 4.320 0.000 0.000 0.230 124 A C 0.376 177.706 177.584 -0.423 0.000 1.051 124 A CA 0.271 51.857 52.037 -0.752 0.000 0.754 124 A CB -0.047 17.833 19.000 -1.867 0.000 0.979 124 A HN 0.475 nan 8.150 nan 0.000 0.510 125 K N 1.647 121.926 120.400 -0.202 0.000 2.293 125 K HA 0.281 4.601 4.320 0.000 0.000 0.267 125 K C 0.182 176.898 176.600 0.193 0.000 1.010 125 K CA -0.096 56.212 56.287 0.034 0.000 0.875 125 K CB 0.959 33.464 32.500 0.009 0.000 1.106 125 K HN 0.809 nan 8.250 nan 0.000 0.450 126 T N 3.335 118.094 114.554 0.343 0.000 2.341 126 T HA -0.114 4.236 4.350 0.000 0.000 0.216 126 T C -0.354 174.505 174.700 0.265 0.000 1.109 126 T CA 0.647 62.958 62.100 0.351 0.000 1.555 126 T CB -0.904 68.075 68.868 0.185 0.000 1.075 126 T HN 0.667 nan 8.240 nan 0.000 0.466 127 T N 5.511 120.267 114.554 0.338 0.000 2.861 127 T HA 0.688 5.038 4.350 0.000 0.000 0.287 127 T C -2.892 172.022 174.700 0.357 0.000 1.003 127 T CA -1.876 60.380 62.100 0.261 0.000 0.977 127 T CB 2.196 71.169 68.868 0.174 0.000 0.996 127 T HN 0.373 nan 8.240 nan 0.000 0.448 128 P HA 0.338 nan 4.420 nan 0.000 0.272 128 P C -2.661 174.748 177.300 0.181 0.000 1.240 128 P CA -1.307 62.005 63.100 0.354 0.000 0.791 128 P CB 0.050 31.870 31.700 0.201 0.000 0.978 129 P HA 0.235 nan 4.420 nan 0.000 0.283 129 P C -0.821 176.416 177.300 -0.105 0.000 1.278 129 P CA -0.550 62.520 63.100 -0.050 0.000 0.834 129 P CB 0.961 32.488 31.700 -0.289 0.000 1.150 130 S N 0.003 115.589 115.700 -0.189 0.000 2.498 130 S HA 0.394 4.864 4.470 0.000 0.000 0.317 130 S C -0.070 174.145 174.600 -0.642 0.000 1.090 130 S CA -0.590 57.417 58.200 -0.322 0.000 1.089 130 S CB 0.763 63.815 63.200 -0.247 0.000 0.997 130 S HN 0.184 nan 8.310 nan 0.000 0.470 131 V N 4.240 123.837 119.914 -0.528 0.000 2.539 131 V HA 0.511 4.631 4.120 0.000 0.000 0.292 131 V C -1.200 174.609 176.094 -0.475 0.000 1.045 131 V CA -0.529 61.482 62.300 -0.480 0.000 0.945 131 V CB 0.468 32.150 31.823 -0.234 0.000 0.993 131 V HN 0.768 nan 8.190 nan 0.000 0.464 132 Y N 4.352 124.654 120.300 0.005 0.000 2.421 132 Y HA 0.545 5.095 4.550 0.000 0.000 0.339 132 Y C -2.349 173.575 175.900 0.041 0.000 0.996 132 Y CA -3.112 55.003 58.100 0.024 0.000 1.046 132 Y CB 1.975 40.451 38.460 0.026 0.000 1.226 132 Y HN 0.426 nan 8.280 nan 0.000 0.445 133 P HA 0.348 nan 4.420 nan 0.000 0.274 133 P C -0.950 176.429 177.300 0.131 0.000 1.256 133 P CA -0.271 62.926 63.100 0.163 0.000 0.795 133 P CB 1.677 33.465 31.700 0.145 0.000 1.038 134 L N 0.416 121.691 121.223 0.086 0.000 2.471 134 L HA 0.595 4.935 4.340 0.000 0.000 0.263 134 L C -0.230 176.615 176.870 -0.041 0.000 0.985 134 L CA -0.695 54.168 54.840 0.038 0.000 0.868 134 L CB 1.564 43.651 42.059 0.046 0.000 1.203 134 L HN 0.353 nan 8.230 nan 0.000 0.429 135 A N 3.769 126.586 122.820 -0.005 0.000 2.331 135 A HA 0.930 5.250 4.320 0.000 0.000 0.320 135 A C -2.505 175.106 177.584 0.045 0.000 1.138 135 A CA -1.334 50.697 52.037 -0.011 0.000 0.790 135 A CB 0.892 19.970 19.000 0.129 0.000 1.206 135 A HN 0.432 nan 8.150 nan 0.000 0.470 136 P HA 0.512 nan 4.420 nan 0.000 0.271 136 P C 0.238 177.595 177.300 0.095 0.000 1.218 136 P CA 0.127 63.265 63.100 0.063 0.000 0.780 136 P CB 1.192 32.928 31.700 0.060 0.000 0.901 137 G N -1.141 107.697 108.800 0.064 0.000 2.692 137 G HA2 0.434 4.394 3.960 0.000 0.000 0.291 137 G HA3 0.434 4.394 3.960 0.000 0.000 0.291 137 G C -0.439 174.485 174.900 0.039 0.000 1.423 137 G CA -0.576 44.559 45.100 0.058 0.000 0.843 137 G HN 0.366 nan 8.290 nan 0.000 0.486 138 S N -1.873 113.847 115.700 0.033 0.000 3.380 138 S HA -0.109 4.361 4.470 0.000 0.000 0.300 138 S C 0.727 175.342 174.600 0.024 0.000 1.255 138 S CA 1.776 59.990 58.200 0.024 0.000 0.963 138 S CB -1.437 61.775 63.200 0.019 0.000 1.106 138 S HN 2.442 nan 8.310 nan 0.000 0.629 139 A N -1.726 121.112 122.820 0.030 0.000 3.009 139 A HA 0.769 5.089 4.320 0.000 0.000 0.198 139 A C 1.056 178.666 177.584 0.044 0.000 1.289 139 A CA 0.814 52.869 52.037 0.031 0.000 1.343 139 A CB -0.704 18.313 19.000 0.028 0.000 1.180 139 A HN 1.465 nan 8.150 nan 0.000 0.689 140 A N 0.687 123.533 122.820 0.043 0.000 2.223 140 A HA -0.143 4.177 4.320 0.000 0.000 0.247 140 A C 0.881 178.509 177.584 0.074 0.000 2.041 140 A CA 2.286 54.354 52.037 0.052 0.000 0.965 140 A CB -0.457 18.559 19.000 0.027 0.000 0.749 140 A HN 0.898 nan 8.150 nan 0.000 0.510 141 Q N -2.920 116.912 119.800 0.053 0.000 2.352 141 Q HA 0.457 4.797 4.340 0.000 0.000 0.270 141 Q C -1.646 174.378 176.000 0.040 0.000 1.006 141 Q CA -0.324 55.519 55.803 0.066 0.000 0.880 141 Q CB 2.223 30.994 28.738 0.054 0.000 1.392 141 Q HN 0.494 nan 8.270 nan 0.000 0.401 142 T N 1.235 115.817 114.554 0.046 0.000 2.867 142 T HA 0.232 4.582 4.350 0.000 0.000 0.282 142 T C 0.678 175.393 174.700 0.025 0.000 1.000 142 T CA -0.744 61.374 62.100 0.030 0.000 1.042 142 T CB 0.515 69.400 68.868 0.028 0.000 0.973 142 T HN 0.403 nan 8.240 nan 0.000 0.465 143 N N 1.808 120.517 118.700 0.015 0.000 2.586 143 N HA -0.008 4.732 4.740 0.000 0.000 0.206 143 N C 0.985 176.503 175.510 0.012 0.000 1.377 143 N CA 0.025 53.081 53.050 0.010 0.000 0.871 143 N CB -0.148 38.342 38.487 0.005 0.000 1.107 143 N HN 0.688 nan 8.380 nan 0.000 0.462 144 S N -1.148 114.563 115.700 0.018 0.000 4.422 144 S HA 0.486 4.956 4.470 0.000 0.000 0.210 144 S C 0.088 174.699 174.600 0.018 0.000 1.082 144 S CA -0.542 57.666 58.200 0.014 0.000 1.813 144 S CB 1.064 64.271 63.200 0.012 0.000 0.877 144 S HN -0.150 nan 8.310 nan 0.000 0.755 145 M N 1.957 121.564 119.600 0.012 0.000 2.404 145 M HA 0.679 5.159 4.480 0.000 0.000 0.338 145 M C -0.820 175.484 176.300 0.007 0.000 1.150 145 M CA -0.673 54.629 55.300 0.003 0.000 1.016 145 M CB 1.300 33.892 32.600 -0.013 0.000 1.672 145 M HN 0.536 nan 8.290 nan 0.000 0.448 146 V N 2.338 122.253 119.914 0.002 0.000 2.769 146 V HA 0.706 4.826 4.120 0.000 0.000 0.312 146 V C -0.759 175.276 176.094 -0.098 0.000 1.061 146 V CA -0.181 62.115 62.300 -0.007 0.000 0.931 146 V CB 2.442 34.316 31.823 0.086 0.000 1.010 146 V HN 0.951 nan 8.190 nan 0.000 0.433 147 T N 7.568 122.047 114.554 -0.124 0.000 2.791 147 T HA 0.540 4.890 4.350 0.000 0.000 0.288 147 T C -0.473 174.067 174.700 -0.266 0.000 0.999 147 T CA -0.209 61.781 62.100 -0.182 0.000 0.952 147 T CB 0.696 69.503 68.868 -0.101 0.000 0.938 147 T HN 0.513 nan 8.240 nan 0.000 0.444 148 L N 2.708 123.677 121.223 -0.423 0.000 2.325 148 L HA 0.780 5.120 4.340 0.000 0.000 0.279 148 L C 0.850 177.504 176.870 -0.361 0.000 1.054 148 L CA -0.681 53.855 54.840 -0.508 0.000 0.804 148 L CB 1.432 43.010 42.059 -0.802 0.000 1.200 148 L HN 0.732 nan 8.230 nan 0.000 0.436 149 G N 0.800 109.510 108.800 -0.150 0.000 2.600 149 G HA2 0.570 4.530 3.960 0.000 0.000 0.303 149 G HA3 0.570 4.530 3.960 0.000 0.000 0.303 149 G C -1.848 173.207 174.900 0.257 0.000 1.253 149 G CA -0.349 44.796 45.100 0.074 0.000 0.974 149 G HN 0.649 nan 8.290 nan 0.000 0.483 150 c N 0.463 119.279 118.600 0.360 0.000 2.626 150 c HA 0.804 5.374 4.570 0.000 0.000 0.310 150 c C -1.216 172.962 174.090 0.147 0.000 1.191 150 c CA -0.701 55.786 56.329 0.263 0.000 1.517 150 c CB 0.934 43.550 42.510 0.177 0.000 2.102 150 c HN 0.748 nan 8.230 nan 0.000 0.479 151 L N 5.701 126.978 121.223 0.090 0.000 2.356 151 L HA 0.764 5.104 4.340 0.000 0.000 0.277 151 L C -0.858 175.977 176.870 -0.060 0.000 0.996 151 L CA -0.082 54.796 54.840 0.063 0.000 0.822 151 L CB 1.893 44.040 42.059 0.147 0.000 1.256 151 L HN 0.542 nan 8.230 nan 0.000 0.413 152 V N 5.031 124.896 119.914 -0.082 0.000 2.313 152 V HA 0.555 4.675 4.120 0.000 0.000 0.278 152 V C -0.101 175.941 176.094 -0.087 0.000 1.017 152 V CA -0.725 61.454 62.300 -0.201 0.000 0.823 152 V CB 0.966 32.592 31.823 -0.328 0.000 1.010 152 V HN 0.681 nan 8.190 nan 0.000 0.443 153 K N 3.409 123.759 120.400 -0.083 0.000 2.324 153 K HA 0.614 4.934 4.320 0.000 0.000 0.253 153 K C 0.495 177.168 176.600 0.123 0.000 0.932 153 K CA 0.203 56.533 56.287 0.072 0.000 0.799 153 K CB 1.791 34.353 32.500 0.103 0.000 1.154 153 K HN 1.086 nan 8.250 nan 0.000 0.425 154 G N 4.499 113.428 108.800 0.216 0.000 2.353 154 G HA2 -0.276 3.684 3.960 0.000 0.000 0.294 154 G HA3 -0.276 3.684 3.960 0.000 0.000 0.294 154 G C -0.693 174.359 174.900 0.254 0.000 1.077 154 G CA 0.874 46.085 45.100 0.185 0.000 1.098 154 G HN 0.723 nan 8.290 nan 0.000 0.511 155 Y N -1.812 118.522 120.300 0.058 0.000 2.536 155 Y HA 0.869 5.419 4.550 0.000 0.000 0.347 155 Y C -0.629 175.409 175.900 0.230 0.000 1.000 155 Y CA -2.567 55.556 58.100 0.037 0.000 1.051 155 Y CB 1.801 40.126 38.460 -0.226 0.000 1.259 155 Y HN 0.413 nan 8.280 nan 0.000 0.468 156 F N 4.369 124.344 119.950 0.041 0.000 2.604 156 F HA 0.673 5.200 4.527 0.000 0.000 0.316 156 F C -3.072 172.890 175.800 0.270 0.000 1.136 156 F CA -2.086 55.962 58.000 0.080 0.000 0.989 156 F CB 2.673 41.695 39.000 0.037 0.000 1.258 156 F HN 0.420 nan 8.300 nan 0.000 0.451 157 P HA 0.297 nan 4.420 nan 0.000 0.319 157 P C -1.068 176.056 177.300 -0.292 0.000 1.291 157 P CA -0.409 62.215 63.100 -0.793 0.000 0.817 157 P CB 1.582 32.529 31.700 -1.254 0.000 1.349 158 E N 0.215 120.133 120.200 -0.469 0.000 2.438 158 E HA 0.108 4.458 4.350 0.000 0.000 0.261 158 E C -1.677 174.844 176.600 -0.132 0.000 1.103 158 E CA -0.507 55.658 56.400 -0.390 0.000 0.959 158 E CB -0.349 29.008 29.700 -0.573 0.000 0.958 158 E HN 0.456 nan 8.360 nan 0.000 0.447 159 P HA 0.392 nan 4.420 nan 0.000 0.342 159 P C -1.053 176.312 177.300 0.109 0.000 1.231 159 P CA -0.488 62.611 63.100 -0.001 0.000 0.801 159 P CB 1.148 32.826 31.700 -0.037 0.000 1.419 160 V N -4.214 115.721 119.914 0.035 0.000 2.925 160 V HA 0.638 4.758 4.120 0.000 0.000 0.311 160 V C -0.621 175.433 176.094 -0.068 0.000 1.104 160 V CA -0.621 61.648 62.300 -0.052 0.000 0.954 160 V CB 1.300 32.974 31.823 -0.250 0.000 1.022 160 V HN 0.488 nan 8.190 nan 0.000 0.427 161 T N 2.372 116.879 114.554 -0.080 0.000 2.788 161 T HA 0.665 5.015 4.350 0.000 0.000 0.296 161 T C -0.432 174.187 174.700 -0.136 0.000 1.009 161 T CA -0.388 61.661 62.100 -0.085 0.000 0.949 161 T CB 1.199 70.029 68.868 -0.062 0.000 0.946 161 T HN 0.632 nan 8.240 nan 0.000 0.453 162 V N 4.412 124.233 119.914 -0.154 0.000 2.540 162 V HA 0.778 4.898 4.120 0.000 0.000 0.302 162 V C 0.150 176.094 176.094 -0.251 0.000 1.035 162 V CA -0.589 61.566 62.300 -0.241 0.000 0.873 162 V CB 1.979 33.651 31.823 -0.250 0.000 0.992 162 V HN 1.123 nan 8.190 nan 0.000 0.428 163 T N 0.405 114.746 114.554 -0.354 0.000 2.864 163 T HA 0.628 4.978 4.350 0.000 0.000 0.299 163 T C -1.411 173.023 174.700 -0.443 0.000 1.166 163 T CA -0.781 61.153 62.100 -0.276 0.000 1.007 163 T CB 1.588 70.381 68.868 -0.124 0.000 1.219 163 T HN 0.441 nan 8.240 nan 0.000 0.506 164 W N 1.214 122.493 121.300 -0.034 0.000 2.475 164 W HA 0.567 5.227 4.660 0.000 0.000 0.317 164 W C -0.051 176.455 176.519 -0.022 0.000 1.046 164 W CA -0.291 57.034 57.345 -0.034 0.000 1.215 164 W CB 0.894 30.326 29.460 -0.046 0.000 1.335 164 W HN 0.749 nan 8.180 nan 0.000 0.471 165 N N 2.443 121.293 118.700 0.250 0.000 2.641 165 N HA -0.217 4.523 4.740 0.000 0.000 0.267 165 N C 0.036 175.594 175.510 0.080 0.000 1.087 165 N CA 1.355 54.495 53.050 0.150 0.000 0.731 165 N CB -1.456 37.121 38.487 0.149 0.000 0.886 165 N HN 0.564 nan 8.380 nan 0.000 0.547 166 S N -0.991 114.728 115.700 0.032 0.000 3.311 166 S HA -0.169 4.301 4.470 0.000 0.000 0.373 166 S C 1.543 176.152 174.600 0.014 0.000 0.945 166 S CA 2.115 60.318 58.200 0.005 0.000 1.238 166 S CB -1.363 61.841 63.200 0.006 0.000 0.893 166 S HN 1.343 nan 8.310 nan 0.000 0.478 167 G N -0.730 108.085 108.800 0.025 0.000 2.268 167 G HA2 -0.358 3.602 3.960 0.000 0.000 0.240 167 G HA3 -0.358 3.602 3.960 0.000 0.000 0.240 167 G C 1.040 175.968 174.900 0.046 0.000 1.010 167 G CA 0.642 45.760 45.100 0.029 0.000 0.618 167 G HN 0.744 nan 8.290 nan 0.000 0.516 168 S N -0.415 115.317 115.700 0.054 0.000 2.374 168 S HA 0.037 4.507 4.470 0.000 0.000 0.227 168 S C 0.961 175.595 174.600 0.057 0.000 1.037 168 S CA 1.316 59.547 58.200 0.052 0.000 1.024 168 S CB -0.039 63.194 63.200 0.056 0.000 0.861 168 S HN 0.467 nan 8.310 nan 0.000 0.456 169 L N 1.245 122.522 121.223 0.091 0.000 2.307 169 L HA 0.445 4.785 4.340 0.000 0.000 0.282 169 L C 0.682 177.608 176.870 0.093 0.000 1.051 169 L CA 0.248 55.136 54.840 0.080 0.000 0.804 169 L CB 1.601 43.718 42.059 0.097 0.000 1.197 169 L HN 0.159 nan 8.230 nan 0.000 0.431 170 S N -1.163 114.561 115.700 0.041 0.000 2.631 170 S HA 0.059 4.529 4.470 0.000 0.000 0.248 170 S C 0.889 175.487 174.600 -0.003 0.000 0.949 170 S CA 0.185 58.408 58.200 0.039 0.000 1.470 170 S CB -0.086 63.136 63.200 0.038 0.000 1.248 170 S HN 0.405 nan 8.310 nan 0.000 0.662 171 S N 1.443 117.124 115.700 -0.032 0.000 2.404 171 S HA 0.303 4.773 4.470 0.000 0.000 0.223 171 S C 1.501 176.042 174.600 -0.099 0.000 1.040 171 S CA 0.794 58.964 58.200 -0.049 0.000 0.957 171 S CB -0.208 62.967 63.200 -0.042 0.000 0.826 171 S HN 0.763 nan 8.310 nan 0.000 0.491 172 G N 1.854 110.563 108.800 -0.150 0.000 3.959 172 G HA2 0.475 4.435 3.960 0.000 0.000 0.298 172 G HA3 0.475 4.435 3.960 0.000 0.000 0.298 172 G C -0.228 174.455 174.900 -0.361 0.000 1.211 172 G CA -0.207 44.741 45.100 -0.253 0.000 1.001 172 G HN 0.211 nan 8.290 nan 0.000 0.561 173 V N 0.131 119.889 119.914 -0.260 0.000 2.539 173 V HA 0.443 4.563 4.120 0.000 0.000 0.292 173 V C -0.470 175.516 176.094 -0.181 0.000 1.045 173 V CA -0.675 61.527 62.300 -0.164 0.000 0.945 173 V CB 1.214 33.092 31.823 0.091 0.000 0.993 173 V HN 0.474 nan 8.190 nan 0.000 0.464 174 H N 1.190 120.227 119.070 -0.055 0.000 3.078 174 H HA 0.367 4.923 4.556 0.000 0.000 0.319 174 H C -0.731 174.427 175.328 -0.283 0.000 0.995 174 H CA -0.548 55.344 56.048 -0.259 0.000 1.417 174 H CB 1.487 31.010 29.762 -0.399 0.000 1.598 174 H HN 0.635 nan 8.280 nan 0.000 0.515 175 T N 4.417 118.905 114.554 -0.110 0.000 2.743 175 T HA 0.240 4.590 4.350 0.000 0.000 0.292 175 T C -0.166 174.434 174.700 -0.167 0.000 0.972 175 T CA -0.491 61.586 62.100 -0.040 0.000 0.967 175 T CB 0.190 69.059 68.868 0.002 0.000 0.926 175 T HN 0.197 nan 8.240 nan 0.000 0.459 176 F N 4.614 124.607 119.950 0.071 0.000 2.379 176 F HA 0.404 4.931 4.527 0.000 0.000 0.332 176 F C -1.442 174.381 175.800 0.040 0.000 1.096 176 F CA -2.467 55.559 58.000 0.045 0.000 1.105 176 F CB 0.397 39.426 39.000 0.048 0.000 1.189 176 F HN 0.333 nan 8.300 nan 0.000 0.515 177 P HA 0.151 nan 4.420 nan 0.000 0.268 177 P C -0.709 176.686 177.300 0.158 0.000 1.205 177 P CA -0.205 62.975 63.100 0.134 0.000 0.771 177 P CB 0.796 32.558 31.700 0.103 0.000 0.858 178 A N 2.878 125.776 122.820 0.131 0.000 2.292 178 A HA 0.550 4.870 4.320 0.000 0.000 0.265 178 A C 0.356 178.056 177.584 0.194 0.000 1.133 178 A CA 0.028 52.174 52.037 0.183 0.000 0.807 178 A CB 0.052 19.166 19.000 0.190 0.000 1.102 178 A HN 0.556 nan 8.150 nan 0.000 0.502 179 V N -2.974 117.087 119.914 0.245 0.000 3.188 179 V HA 0.685 4.805 4.120 0.000 0.000 0.305 179 V C -0.828 175.369 176.094 0.172 0.000 1.232 179 V CA -0.965 61.452 62.300 0.195 0.000 1.043 179 V CB 1.379 33.268 31.823 0.110 0.000 1.068 179 V HN 0.761 nan 8.190 nan 0.000 0.439 180 L N 2.212 123.466 121.223 0.052 0.000 2.289 180 L HA 0.679 5.019 4.340 0.000 0.000 0.285 180 L C -0.120 176.711 176.870 -0.065 0.000 1.049 180 L CA -0.003 54.771 54.840 -0.110 0.000 0.804 180 L CB 1.359 43.322 42.059 -0.161 0.000 1.195 180 L HN 0.887 nan 8.230 nan 0.000 0.428 181 Q N 2.371 122.120 119.800 -0.086 0.000 2.294 181 Q HA 0.240 4.580 4.340 0.000 0.000 0.264 181 Q C -0.611 175.346 176.000 -0.072 0.000 0.992 181 Q CA -0.364 55.411 55.803 -0.047 0.000 0.747 181 Q CB 1.544 30.280 28.738 -0.003 0.000 1.262 181 Q HN 0.689 nan 8.270 nan 0.000 0.452 182 S N 4.052 119.709 115.700 -0.071 0.000 3.706 182 S HA -0.141 4.329 4.470 0.000 0.000 0.363 182 S C -0.723 173.801 174.600 -0.128 0.000 0.999 182 S CA 1.222 59.374 58.200 -0.078 0.000 1.143 182 S CB -1.176 61.993 63.200 -0.053 0.000 0.902 182 S HN 1.007 nan 8.310 nan 0.000 0.476 183 D N -0.341 119.959 120.400 -0.167 0.000 2.803 183 D HA -0.196 4.444 4.640 0.000 0.000 0.233 183 D C -0.262 175.850 176.300 -0.314 0.000 1.182 183 D CA 1.339 55.188 54.000 -0.253 0.000 0.726 183 D CB -0.827 39.833 40.800 -0.233 0.000 0.987 183 D HN 0.660 nan 8.370 nan 0.000 0.412 184 L N 0.401 121.433 121.223 -0.318 0.000 2.703 184 L HA 0.177 4.517 4.340 0.000 0.000 0.257 184 L C -0.741 175.967 176.870 -0.270 0.000 0.923 184 L CA -0.917 53.769 54.840 -0.257 0.000 0.936 184 L CB 1.360 43.354 42.059 -0.109 0.000 1.482 184 L HN -0.103 nan 8.230 nan 0.000 0.432 185 Y N 1.294 121.496 120.300 -0.164 0.000 2.346 185 Y HA 0.504 5.054 4.550 0.000 0.000 0.330 185 Y C 0.607 176.522 175.900 0.025 0.000 1.178 185 Y CA 0.091 58.017 58.100 -0.291 0.000 1.331 185 Y CB 1.540 39.454 38.460 -0.911 0.000 1.253 185 Y HN 0.339 nan 8.280 nan 0.000 0.529 186 T N 5.665 120.434 114.554 0.358 0.000 2.952 186 T HA 0.678 5.028 4.350 0.000 0.000 0.305 186 T C -1.617 173.261 174.700 0.298 0.000 1.064 186 T CA -0.666 61.642 62.100 0.346 0.000 1.008 186 T CB 1.085 70.064 68.868 0.185 0.000 1.078 186 T HN 0.486 nan 8.240 nan 0.000 0.459 187 L N 0.922 122.283 121.223 0.229 0.000 2.775 187 L HA 0.977 5.318 4.340 0.000 0.000 0.263 187 L C -1.013 175.923 176.870 0.110 0.000 1.017 187 L CA -0.940 54.000 54.840 0.168 0.000 0.891 187 L CB 1.068 43.244 42.059 0.195 0.000 1.482 187 L HN 0.720 nan 8.230 nan 0.000 0.410 188 S N 0.172 115.970 115.700 0.162 0.000 2.595 188 S HA 0.909 5.379 4.470 0.000 0.000 0.281 188 S C -0.646 174.166 174.600 0.353 0.000 1.117 188 S CA -0.429 57.885 58.200 0.190 0.000 0.873 188 S CB 1.899 65.186 63.200 0.145 0.000 1.108 188 S HN 1.227 nan 8.310 nan 0.000 0.477 189 S N 0.450 116.349 115.700 0.331 0.000 2.570 189 S HA 0.816 5.286 4.470 0.000 0.000 0.286 189 S C -1.195 173.671 174.600 0.443 0.000 1.099 189 S CA -0.400 58.036 58.200 0.392 0.000 0.913 189 S CB 1.445 64.828 63.200 0.304 0.000 1.085 189 S HN 1.560 nan 8.310 nan 0.000 0.480 190 S N 2.442 118.359 115.700 0.362 0.000 2.733 190 S HA 0.628 5.098 4.470 0.000 0.000 0.294 190 S C -0.819 173.736 174.600 -0.075 0.000 1.149 190 S CA -0.663 57.638 58.200 0.167 0.000 1.034 190 S CB 1.021 64.358 63.200 0.227 0.000 1.015 190 S HN 0.903 nan 8.310 nan 0.000 0.486 191 V N 3.073 122.734 119.914 -0.422 0.000 2.532 191 V HA 0.785 4.905 4.120 0.000 0.000 0.295 191 V C -0.558 175.240 176.094 -0.493 0.000 1.041 191 V CA 0.122 62.033 62.300 -0.650 0.000 0.926 191 V CB 1.894 32.861 31.823 -1.427 0.000 0.992 191 V HN 1.050 nan 8.190 nan 0.000 0.457 192 T N 6.048 120.380 114.554 -0.370 0.000 2.840 192 T HA 0.616 4.966 4.350 0.000 0.000 0.287 192 T C -0.734 173.843 174.700 -0.205 0.000 0.991 192 T CA -0.258 61.684 62.100 -0.262 0.000 0.964 192 T CB 1.154 69.907 68.868 -0.192 0.000 0.954 192 T HN 1.037 nan 8.240 nan 0.000 0.438 193 V N 2.677 122.488 119.914 -0.170 0.000 2.914 193 V HA 0.818 4.938 4.120 0.000 0.000 0.314 193 V C -3.022 173.053 176.094 -0.031 0.000 1.084 193 V CA -3.341 58.902 62.300 -0.094 0.000 0.963 193 V CB 1.691 33.466 31.823 -0.080 0.000 1.025 193 V HN 0.469 nan 8.190 nan 0.000 0.432 194 P HA 0.207 nan 4.420 nan 0.000 0.271 194 P C 0.944 178.273 177.300 0.049 0.000 1.216 194 P CA 0.228 63.335 63.100 0.013 0.000 0.776 194 P CB 1.137 32.841 31.700 0.007 0.000 0.881 195 S N 2.357 118.091 115.700 0.056 0.000 2.383 195 S HA -0.166 4.304 4.470 0.000 0.000 0.229 195 S C 1.881 176.514 174.600 0.056 0.000 1.030 195 S CA 2.010 60.260 58.200 0.083 0.000 1.002 195 S CB -0.989 62.248 63.200 0.061 0.000 0.829 195 S HN 0.619 nan 8.310 nan 0.000 0.467 196 S N 0.420 116.138 115.700 0.031 0.000 2.484 196 S HA -0.152 4.318 4.470 0.000 0.000 0.250 196 S C 1.694 176.306 174.600 0.020 0.000 0.995 196 S CA 1.774 59.983 58.200 0.015 0.000 0.967 196 S CB -1.113 62.092 63.200 0.009 0.000 0.752 196 S HN 0.818 nan 8.310 nan 0.000 0.517 197 T N -3.710 110.874 114.554 0.050 0.000 3.044 197 T HA 0.170 4.520 4.350 0.000 0.000 0.237 197 T C 0.190 174.954 174.700 0.108 0.000 1.001 197 T CA -0.203 61.938 62.100 0.068 0.000 1.160 197 T CB -0.583 68.331 68.868 0.076 0.000 0.889 197 T HN 0.507 nan 8.240 nan 0.000 0.442 198 W N 3.506 124.786 121.300 -0.033 0.000 2.365 198 W HA 0.502 5.162 4.660 0.000 0.000 0.316 198 W C -2.502 174.004 176.519 -0.022 0.000 1.164 198 W CA -2.488 54.839 57.345 -0.029 0.000 1.204 198 W CB 1.791 31.222 29.460 -0.048 0.000 1.213 198 W HN 0.030 nan 8.180 nan 0.000 0.539 199 P HA -0.141 nan 4.420 nan 0.000 0.225 199 P C 1.645 178.723 177.300 -0.370 0.000 1.156 199 P CA 1.834 64.272 63.100 -1.104 0.000 0.787 199 P CB 0.311 31.409 31.700 -1.004 0.000 0.802 200 S N 0.125 115.687 115.700 -0.229 0.000 2.457 200 S HA -0.261 4.209 4.470 0.000 0.000 0.269 200 S C 0.675 175.249 174.600 -0.043 0.000 1.139 200 S CA 1.660 59.798 58.200 -0.103 0.000 1.176 200 S CB -1.156 62.008 63.200 -0.059 0.000 1.088 200 S HN 0.401 nan 8.310 nan 0.000 0.443 201 E N 1.653 121.857 120.200 0.007 0.000 2.141 201 E HA 0.348 4.698 4.350 0.000 0.000 0.259 201 E C -0.131 176.547 176.600 0.131 0.000 0.883 201 E CA -0.353 56.081 56.400 0.056 0.000 0.744 201 E CB 1.335 31.069 29.700 0.058 0.000 1.150 201 E HN 0.437 nan 8.360 nan 0.000 0.420 202 T N -0.620 114.008 114.554 0.122 0.000 2.826 202 T HA -0.093 4.257 4.350 0.000 0.000 0.301 202 T C 0.173 175.010 174.700 0.228 0.000 1.038 202 T CA -0.245 61.967 62.100 0.185 0.000 1.134 202 T CB 0.235 69.179 68.868 0.128 0.000 1.083 202 T HN 0.141 nan 8.240 nan 0.000 0.494 203 V N 3.926 124.005 119.914 0.275 0.000 2.569 203 V HA 0.584 4.704 4.120 0.000 0.000 0.301 203 V C 0.070 176.312 176.094 0.247 0.000 1.044 203 V CA -0.708 61.713 62.300 0.201 0.000 0.874 203 V CB 2.541 34.379 31.823 0.023 0.000 1.002 203 V HN 1.282 nan 8.190 nan 0.000 0.424 204 T N 3.032 117.770 114.554 0.307 0.000 2.893 204 T HA 0.330 4.680 4.350 0.000 0.000 0.291 204 T C -0.724 174.136 174.700 0.266 0.000 1.028 204 T CA -0.407 61.857 62.100 0.273 0.000 0.995 204 T CB 1.721 70.669 68.868 0.134 0.000 1.051 204 T HN 0.746 nan 8.240 nan 0.000 0.470 205 c N 4.172 122.757 118.600 -0.025 0.000 2.285 205 c HA 0.451 5.021 4.570 0.000 0.000 0.335 205 c C -0.173 173.654 174.090 -0.438 0.000 1.267 205 c CA -0.841 55.074 56.329 -0.689 0.000 1.762 205 c CB -1.314 40.858 42.510 -0.564 0.000 2.365 205 c HN 0.737 nan 8.230 nan 0.000 0.527 206 N N 5.312 123.707 118.700 -0.508 0.000 2.462 206 N HA 0.359 5.099 4.740 0.000 0.000 0.242 206 N C -0.942 174.385 175.510 -0.306 0.000 1.010 206 N CA -0.103 52.766 53.050 -0.302 0.000 0.939 206 N CB 1.735 40.088 38.487 -0.223 0.000 1.127 206 N HN 0.519 nan 8.380 nan 0.000 0.509 207 V N 1.207 120.979 119.914 -0.236 0.000 2.409 207 V HA 0.703 4.823 4.120 0.000 0.000 0.291 207 V C -0.085 175.922 176.094 -0.146 0.000 1.020 207 V CA -0.888 61.280 62.300 -0.219 0.000 0.848 207 V CB 1.397 33.074 31.823 -0.244 0.000 0.990 207 V HN 0.693 nan 8.190 nan 0.000 0.430 208 A N 3.040 125.787 122.820 -0.122 0.000 2.355 208 A HA 0.783 5.103 4.320 0.000 0.000 0.317 208 A C -1.036 176.554 177.584 0.010 0.000 1.094 208 A CA -0.473 51.532 52.037 -0.054 0.000 0.764 208 A CB 1.101 20.069 19.000 -0.053 0.000 1.230 208 A HN 0.973 nan 8.150 nan 0.000 0.448 209 H N 3.653 122.675 119.070 -0.078 0.000 2.716 209 H HA 0.428 4.984 4.556 0.000 0.000 0.260 209 H C -2.505 172.811 175.328 -0.020 0.000 1.280 209 H CA -2.310 53.714 56.048 -0.040 0.000 1.506 209 H CB 1.081 30.831 29.762 -0.020 0.000 1.514 209 H HN 0.320 nan 8.280 nan 0.000 0.502 210 P HA -0.322 nan 4.420 nan 0.000 0.210 210 P C 1.457 178.605 177.300 -0.252 0.000 1.151 210 P CA 3.007 66.045 63.100 -0.104 0.000 0.949 210 P CB 0.013 31.686 31.700 -0.046 0.000 0.786 211 A N -0.506 122.110 122.820 -0.339 0.000 1.969 211 A HA -0.316 4.004 4.320 0.000 0.000 0.223 211 A C 2.199 179.546 177.584 -0.395 0.000 1.218 211 A CA 3.259 55.076 52.037 -0.366 0.000 0.667 211 A CB -1.833 16.988 19.000 -0.299 0.000 0.826 211 A HN 0.441 nan 8.150 nan 0.000 0.472 212 S N -2.356 112.954 115.700 -0.650 0.000 2.575 212 S HA 0.311 4.781 4.470 0.000 0.000 0.215 212 S C 0.615 175.123 174.600 -0.154 0.000 0.966 212 S CA 0.741 58.772 58.200 -0.282 0.000 0.911 212 S CB -0.199 62.919 63.200 -0.136 0.000 0.780 212 S HN 0.970 nan 8.310 nan 0.000 0.514 213 S N 1.517 117.115 115.700 -0.170 0.000 3.711 213 S HA -0.120 4.350 4.470 0.000 0.000 0.374 213 S C 0.213 174.780 174.600 -0.056 0.000 0.969 213 S CA 0.857 59.002 58.200 -0.091 0.000 1.198 213 S CB -2.369 60.792 63.200 -0.064 0.000 0.903 213 S HN 1.153 nan 8.310 nan 0.000 0.493 214 T N -1.799 112.727 114.554 -0.047 0.000 2.893 214 T HA 0.789 5.139 4.350 0.000 0.000 0.291 214 T C -1.008 173.685 174.700 -0.011 0.000 1.028 214 T CA -0.941 61.151 62.100 -0.012 0.000 0.995 214 T CB 2.451 71.332 68.868 0.021 0.000 1.051 214 T HN 0.280 nan 8.240 nan 0.000 0.470 215 K N 1.239 121.627 120.400 -0.021 0.000 2.468 215 K HA 0.786 5.106 4.320 0.000 0.000 0.252 215 K C -1.977 174.599 176.600 -0.040 0.000 0.932 215 K CA -0.799 55.467 56.287 -0.035 0.000 0.794 215 K CB 2.357 34.836 32.500 -0.034 0.000 1.241 215 K HN 0.731 nan 8.250 nan 0.000 0.428 216 V N 3.131 123.009 119.914 -0.061 0.000 3.000 216 V HA 0.497 4.617 4.120 0.000 0.000 0.300 216 V C -2.006 174.039 176.094 -0.082 0.000 1.251 216 V CA -0.589 61.675 62.300 -0.060 0.000 0.972 216 V CB 2.263 34.049 31.823 -0.062 0.000 1.065 216 V HN 0.955 nan 8.190 nan 0.000 0.431 217 D N 4.836 125.201 120.400 -0.058 0.000 2.350 217 D HA 0.525 5.166 4.640 0.000 0.000 0.245 217 D C -1.033 175.249 176.300 -0.030 0.000 1.036 217 D CA -0.606 53.358 54.000 -0.059 0.000 0.848 217 D CB 2.309 43.090 40.800 -0.031 0.000 1.307 217 D HN 0.242 nan 8.370 nan 0.000 0.469 218 K N 1.522 121.907 120.400 -0.025 0.000 2.463 218 K HA 0.233 4.553 4.320 0.000 0.000 0.255 218 K C -0.612 176.041 176.600 0.090 0.000 0.942 218 K CA -0.643 55.662 56.287 0.030 0.000 0.814 218 K CB 2.407 34.920 32.500 0.023 0.000 1.122 218 K HN 0.319 nan 8.250 nan 0.000 0.425 219 K N 4.262 124.726 120.400 0.107 0.000 2.297 219 K HA 0.214 4.534 4.320 0.000 0.000 0.286 219 K C 0.080 176.787 176.600 0.178 0.000 1.053 219 K CA -0.499 55.876 56.287 0.147 0.000 0.940 219 K CB 0.509 33.086 32.500 0.128 0.000 1.019 219 K HN 0.381 nan 8.250 nan 0.000 0.475 220 I N 7.160 127.857 120.570 0.212 0.000 2.278 220 I HA 0.003 4.173 4.170 0.000 0.000 0.300 220 I C 0.146 176.496 176.117 0.387 0.000 1.174 220 I CA -0.233 61.182 61.300 0.192 0.000 1.347 220 I CB -0.451 37.525 38.000 -0.040 0.000 1.473 220 I HN 0.338 nan 8.210 nan 0.000 0.595 221 V N 6.743 126.841 119.914 0.307 0.000 2.530 221 V HA 0.448 4.568 4.120 0.000 0.000 0.282 221 V C -1.903 174.429 176.094 0.398 0.000 1.048 221 V CA -1.565 60.921 62.300 0.310 0.000 0.997 221 V CB 0.384 32.308 31.823 0.168 0.000 0.987 221 V HN 0.450 nan 8.190 nan 0.000 0.477 222 P HA 0.151 nan 4.420 nan 0.000 0.269 222 P C 0.030 177.460 177.300 0.216 0.000 1.217 222 P CA 0.095 63.437 63.100 0.404 0.000 0.783 222 P CB 0.525 32.160 31.700 -0.107 0.000 0.898 223 A N 1.521 124.464 122.820 0.205 0.000 2.520 223 A HA -0.009 4.311 4.320 0.000 0.000 0.245 223 A C 1.328 178.953 177.584 0.068 0.000 1.072 223 A CA 0.075 52.182 52.037 0.117 0.000 0.761 223 A CB -0.457 18.606 19.000 0.104 0.000 1.004 223 A HN 0.576 nan 8.150 nan 0.000 0.499 224 D N 0.768 121.198 120.400 0.051 0.000 2.085 224 D HA -0.089 4.551 4.640 0.000 0.000 0.199 224 D C 1.260 177.573 176.300 0.021 0.000 0.981 224 D CA 1.733 55.751 54.000 0.029 0.000 0.834 224 D CB -0.223 40.592 40.800 0.026 0.000 0.992 224 D HN 0.787 nan 8.370 nan 0.000 0.457 225 C N 0.000 119.313 119.300 0.022 0.000 2.653 225 C HA 0.000 4.460 4.460 0.000 0.000 0.325 225 C CA 0.000 59.028 59.018 0.017 0.000 1.963 225 C CB 0.000 27.748 27.740 0.014 0.000 2.134 225 C HN 0.000 nan 8.230 nan 0.000 0.568