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 3mck_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILQPSQTLSL TcSFSGFSLS TSGMGVSWIR QPSGKGLEWL DATA SEQUENCE AHIYWDDDKR YNPSLKSRLT ISKDTSRNQV FLKITSVDTT DTATYYcTRS DATA SEQUENCE SGSIVIATGF AYWGQGTLVT VSAAKTTAPS VYPLAPVCGD TTGSSVTLGc DATA SEQUENCE LVKGYFPEPV TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS DATA SEQUENCE QSITcNVAHP ASSTKVDKKI EPRGPT 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 0.000 175.961 176.000 -0.065 0.000 1.003 1 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 1 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 2 V N 3.586 123.390 119.914 -0.184 0.000 2.432 2 V HA 0.498 4.526 4.120 -0.153 0.000 0.271 2 V C 0.278 176.317 176.094 -0.091 0.000 1.046 2 V CA 0.607 62.788 62.300 -0.197 0.000 0.945 2 V CB 0.999 32.441 31.823 -0.635 0.000 0.992 2 V HN 0.462 nan 8.190 nan 0.000 0.471 3 T N 4.403 118.992 114.554 0.058 0.000 2.907 3 T HA 0.781 5.039 4.350 -0.153 0.000 0.292 3 T C -1.217 173.590 174.700 0.179 0.000 1.043 3 T CA -0.853 61.309 62.100 0.104 0.000 1.003 3 T CB 1.845 70.757 68.868 0.073 0.000 1.084 3 T HN 0.218 nan 8.240 nan 0.000 0.483 4 L N 1.912 123.241 121.223 0.177 0.000 2.410 4 L HA 0.664 4.912 4.340 -0.153 0.000 0.270 4 L C -0.454 176.504 176.870 0.146 0.000 0.983 4 L CA -0.716 54.233 54.840 0.181 0.000 0.822 4 L CB 1.941 44.090 42.059 0.150 0.000 1.285 4 L HN 0.997 nan 8.230 nan 0.000 0.409 5 K N 2.966 123.441 120.400 0.125 0.000 2.507 5 K HA 0.464 4.692 4.320 -0.153 0.000 0.252 5 K C -0.754 175.924 176.600 0.129 0.000 0.943 5 K CA -0.452 55.904 56.287 0.115 0.000 0.808 5 K CB 1.820 34.371 32.500 0.085 0.000 1.142 5 K HN 0.613 nan 8.250 nan 0.000 0.426 6 E N 2.477 122.773 120.200 0.159 0.000 2.242 6 E HA 0.421 4.679 4.350 -0.153 0.000 0.275 6 E C -0.844 175.865 176.600 0.181 0.000 1.002 6 E CA -1.004 55.535 56.400 0.231 0.000 0.841 6 E CB 1.705 31.592 29.700 0.312 0.000 1.109 6 E HN 0.652 nan 8.360 nan 0.000 0.394 7 S N 0.187 116.002 115.700 0.192 0.000 2.570 7 S HA 0.867 5.245 4.470 -0.153 0.000 0.270 7 S C -0.268 174.384 174.600 0.087 0.000 1.149 7 S CA -0.247 58.023 58.200 0.117 0.000 0.837 7 S CB 2.071 65.330 63.200 0.099 0.000 1.124 7 S HN 1.038 nan 8.310 nan 0.000 0.465 8 G N 0.666 109.488 108.800 0.037 0.000 2.336 8 G HA2 0.487 4.355 3.960 -0.153 0.000 0.300 8 G HA3 0.487 4.355 3.960 -0.153 0.000 0.300 8 G C -3.439 171.448 174.900 -0.021 0.000 1.375 8 G CA -0.640 44.454 45.100 -0.010 0.000 0.885 8 G HN 0.779 nan 8.290 nan 0.000 0.599 9 P HA 0.287 nan 4.420 nan 0.000 0.268 9 P C 0.979 178.264 177.300 -0.025 0.000 1.204 9 P CA 0.581 63.664 63.100 -0.027 0.000 0.768 9 P CB 1.219 32.900 31.700 -0.032 0.000 0.842 10 G N 1.996 110.791 108.800 -0.007 0.000 2.712 10 G HA2 0.166 4.034 3.960 -0.153 0.000 0.212 10 G HA3 0.166 4.034 3.960 -0.153 0.000 0.212 10 G C 0.476 175.391 174.900 0.026 0.000 1.142 10 G CA 0.019 45.122 45.100 0.005 0.000 0.789 10 G HN 0.492 nan 8.290 nan 0.000 0.535 11 I N 0.373 120.962 120.570 0.032 0.000 2.569 11 I HA 0.459 4.537 4.170 -0.153 0.000 0.290 11 I C -0.999 175.155 176.117 0.061 0.000 1.088 11 I CA -0.604 60.744 61.300 0.079 0.000 1.047 11 I CB 2.445 40.515 38.000 0.117 0.000 1.237 11 I HN -0.167 nan 8.210 nan 0.000 0.421 12 L N 5.058 126.322 121.223 0.068 0.000 2.350 12 L HA 0.512 4.760 4.340 -0.153 0.000 0.260 12 L C -0.784 176.115 176.870 0.047 0.000 1.015 12 L CA -0.957 53.905 54.840 0.036 0.000 0.821 12 L CB 2.206 44.264 42.059 -0.000 0.000 1.370 12 L HN 0.488 nan 8.230 nan 0.000 0.416 13 Q N 0.361 120.174 119.800 0.023 0.000 2.227 13 Q HA 0.476 4.724 4.340 -0.153 0.000 0.245 13 Q C -2.625 173.372 176.000 -0.005 0.000 0.926 13 Q CA -2.303 53.504 55.803 0.007 0.000 0.895 13 Q CB 0.594 29.330 28.738 -0.004 0.000 1.230 13 Q HN 0.197 nan 8.270 nan 0.000 0.450 14 P HA -0.144 nan 4.420 nan 0.000 0.264 14 P C 0.281 177.570 177.300 -0.018 0.000 1.179 14 P CA 1.548 64.639 63.100 -0.015 0.000 0.763 14 P CB 0.436 32.123 31.700 -0.021 0.000 0.806 15 S N -0.605 115.084 115.700 -0.019 0.000 2.319 15 S HA -0.207 4.171 4.470 -0.153 0.000 0.253 15 S C 0.302 174.886 174.600 -0.027 0.000 1.235 15 S CA 0.531 58.717 58.200 -0.023 0.000 1.388 15 S CB -2.182 61.005 63.200 -0.021 0.000 1.723 15 S HN 0.570 nan 8.310 nan 0.000 0.611 16 Q N 1.174 120.958 119.800 -0.027 0.000 2.316 16 Q HA 0.568 4.816 4.340 -0.153 0.000 0.215 16 Q C -0.325 175.647 176.000 -0.047 0.000 1.020 16 Q CA 0.138 55.920 55.803 -0.034 0.000 0.970 16 Q CB 0.542 29.263 28.738 -0.028 0.000 1.187 16 Q HN 0.404 nan 8.270 nan 0.000 0.546 17 T N 1.642 116.163 114.554 -0.056 0.000 2.767 17 T HA 0.364 4.622 4.350 -0.153 0.000 0.284 17 T C -0.859 173.785 174.700 -0.093 0.000 0.973 17 T CA -0.546 61.510 62.100 -0.074 0.000 0.996 17 T CB 0.440 69.265 68.868 -0.071 0.000 0.927 17 T HN 0.252 nan 8.240 nan 0.000 0.456 18 L N 3.888 125.036 121.223 -0.126 0.000 2.276 18 L HA 0.577 4.825 4.340 -0.153 0.000 0.286 18 L C -0.336 176.418 176.870 -0.194 0.000 1.061 18 L CA 0.234 54.969 54.840 -0.174 0.000 0.807 18 L CB 1.029 42.938 42.059 -0.249 0.000 1.177 18 L HN 0.492 nan 8.230 nan 0.000 0.429 19 S N 6.458 122.056 115.700 -0.169 0.000 2.566 19 S HA 0.630 5.008 4.470 -0.153 0.000 0.324 19 S C -0.442 174.074 174.600 -0.140 0.000 1.081 19 S CA -0.512 57.596 58.200 -0.153 0.000 1.105 19 S CB 0.642 63.771 63.200 -0.118 0.000 0.981 19 S HN 0.544 nan 8.310 nan 0.000 0.464 20 L N 2.390 123.495 121.223 -0.196 0.000 2.334 20 L HA 0.668 4.917 4.340 -0.153 0.000 0.272 20 L C 0.054 176.995 176.870 0.120 0.000 1.020 20 L CA -0.521 54.223 54.840 -0.160 0.000 0.812 20 L CB 1.970 43.719 42.059 -0.517 0.000 1.264 20 L HN 0.447 nan 8.230 nan 0.000 0.439 21 T N 0.187 114.912 114.554 0.285 0.000 2.861 21 T HA 0.235 4.493 4.350 -0.153 0.000 0.287 21 T C -1.118 173.854 174.700 0.453 0.000 1.003 21 T CA -0.368 61.987 62.100 0.426 0.000 0.977 21 T CB 1.576 70.670 68.868 0.377 0.000 0.996 21 T HN 0.600 nan 8.240 nan 0.000 0.448 22 c N 3.736 122.554 118.600 0.362 0.000 2.239 22 c HA 0.678 5.156 4.570 -0.153 0.000 0.323 22 c C 0.234 174.375 174.090 0.086 0.000 1.205 22 c CA -0.344 56.074 56.329 0.149 0.000 1.584 22 c CB -1.334 41.078 42.510 -0.162 0.000 2.201 22 c HN 0.870 nan 8.230 nan 0.000 0.475 23 S N 5.753 121.494 115.700 0.067 0.000 2.442 23 S HA 0.782 5.160 4.470 -0.153 0.000 0.297 23 S C -0.561 174.048 174.600 0.015 0.000 1.131 23 S CA -0.360 57.813 58.200 -0.046 0.000 1.092 23 S CB 0.541 63.710 63.200 -0.051 0.000 0.998 23 S HN 0.741 nan 8.310 nan 0.000 0.478 24 F N -0.003 119.862 119.950 -0.142 0.000 2.640 24 F HA 0.937 5.371 4.527 -0.154 0.000 0.324 24 F C -0.244 175.410 175.800 -0.243 0.000 1.077 24 F CA -0.903 56.992 58.000 -0.175 0.000 0.965 24 F CB 1.208 40.078 39.000 -0.217 0.000 1.351 24 F HN 0.375 nan 8.300 nan 0.000 0.487 25 S N -1.131 114.590 115.700 0.035 0.000 2.565 25 S HA 0.627 5.005 4.470 -0.153 0.000 0.269 25 S C 0.087 174.691 174.600 0.007 0.000 1.153 25 S CA -0.288 57.874 58.200 -0.062 0.000 0.835 25 S CB 1.317 64.483 63.200 -0.057 0.000 1.122 25 S HN 1.900 nan 8.310 nan 0.000 0.462 26 G N 0.590 109.385 108.800 -0.009 0.000 2.213 26 G HA2 -0.167 3.701 3.960 -0.153 0.000 0.236 26 G HA3 -0.167 3.701 3.960 -0.153 0.000 0.236 26 G C -0.218 174.780 174.900 0.162 0.000 0.991 26 G CA 0.566 45.697 45.100 0.053 0.000 0.629 26 G HN 1.429 nan 8.290 nan 0.000 0.517 27 F N 0.238 120.214 119.950 0.043 0.000 2.662 27 F HA 0.856 5.290 4.527 -0.154 0.000 0.312 27 F C -0.260 175.633 175.800 0.154 0.000 1.113 27 F CA -0.981 57.043 58.000 0.041 0.000 0.951 27 F CB 1.157 40.138 39.000 -0.031 0.000 1.344 27 F HN 0.637 nan 8.300 nan 0.000 0.462 28 S N 1.827 117.624 115.700 0.162 0.000 2.578 28 S HA 0.500 4.878 4.470 -0.153 0.000 0.301 28 S C -0.042 174.719 174.600 0.269 0.000 1.091 28 S CA -0.810 57.466 58.200 0.127 0.000 1.032 28 S CB 1.804 65.056 63.200 0.088 0.000 1.064 28 S HN 1.029 nan 8.310 nan 0.000 0.508 29 L N 1.949 123.338 121.223 0.277 0.000 2.418 29 L HA 0.106 4.354 4.340 -0.153 0.000 0.218 29 L C 1.359 178.392 176.870 0.272 0.000 1.125 29 L CA 0.832 55.850 54.840 0.297 0.000 0.835 29 L CB -0.078 42.175 42.059 0.322 0.000 0.953 29 L HN 0.952 nan 8.230 nan 0.000 0.454 30 S N -1.152 114.678 115.700 0.216 0.000 3.266 30 S HA 0.168 4.546 4.470 -0.153 0.000 0.209 30 S C 0.145 174.843 174.600 0.163 0.000 1.409 30 S CA -0.471 57.852 58.200 0.205 0.000 1.179 30 S CB -0.000 63.290 63.200 0.150 0.000 1.218 30 S HN 0.285 nan 8.310 nan 0.000 0.514 31 T N 0.286 114.931 114.554 0.152 0.000 2.933 31 T HA 0.554 4.812 4.350 -0.153 0.000 0.305 31 T C -0.212 174.364 174.700 -0.207 0.000 1.092 31 T CA -0.307 61.799 62.100 0.011 0.000 1.008 31 T CB 1.589 70.465 68.868 0.014 0.000 1.102 31 T HN 0.637 nan 8.240 nan 0.000 0.469 32 S N 2.316 117.724 115.700 -0.487 0.000 2.552 32 S HA 0.468 4.846 4.470 -0.153 0.000 0.289 32 S C 1.546 175.520 174.600 -1.043 0.000 1.304 32 S CA 0.568 58.024 58.200 -1.240 0.000 1.063 32 S CB 0.041 62.779 63.200 -0.771 0.000 0.848 32 S HN 2.365 nan 8.310 nan 0.000 0.499 33 G N 2.135 109.961 108.800 -1.622 0.000 2.217 33 G HA2 -0.212 3.656 3.960 -0.153 0.000 0.246 33 G HA3 -0.212 3.656 3.960 -0.153 0.000 0.246 33 G C 0.103 174.944 174.900 -0.098 0.000 0.990 33 G CA 0.212 44.924 45.100 -0.646 0.000 0.627 33 G HN 0.656 nan 8.290 nan 0.000 0.522 34 M N 1.203 120.815 119.600 0.020 0.000 2.235 34 M HA 0.600 4.988 4.480 -0.153 0.000 0.351 34 M C 0.763 177.235 176.300 0.287 0.000 1.178 34 M CA -0.190 55.181 55.300 0.117 0.000 1.143 34 M CB 0.611 33.296 32.600 0.142 0.000 1.530 34 M HN 0.703 nan 8.290 nan 0.000 0.461 35 G N 1.601 110.447 108.800 0.077 0.000 2.733 35 G HA2 0.654 4.522 3.960 -0.153 0.000 0.297 35 G HA3 0.654 4.522 3.960 -0.153 0.000 0.297 35 G C -1.895 172.857 174.900 -0.247 0.000 1.422 35 G CA -0.531 44.542 45.100 -0.045 0.000 0.942 35 G HN 0.515 nan 8.290 nan 0.000 0.510 36 V N 1.002 120.589 119.914 -0.545 0.000 2.407 36 V HA 0.600 4.628 4.120 -0.153 0.000 0.291 36 V C 0.136 175.910 176.094 -0.535 0.000 1.018 36 V CA -0.729 61.291 62.300 -0.466 0.000 0.842 36 V CB 1.324 32.896 31.823 -0.419 0.000 0.996 36 V HN 0.700 nan 8.190 nan 0.000 0.426 37 S N 3.237 118.751 115.700 -0.311 0.000 2.565 37 S HA 0.616 4.994 4.470 -0.153 0.000 0.290 37 S C -1.058 173.297 174.600 -0.408 0.000 1.150 37 S CA -0.478 57.625 58.200 -0.161 0.000 1.058 37 S CB 1.022 64.223 63.200 0.002 0.000 1.032 37 S HN 0.635 nan 8.310 nan 0.000 0.510 38 W N 3.039 124.231 121.300 -0.181 0.000 2.391 38 W HA 0.634 5.201 4.660 -0.155 0.000 0.311 38 W C -0.364 176.062 176.519 -0.155 0.000 1.087 38 W CA -0.461 56.808 57.345 -0.127 0.000 1.209 38 W CB 0.629 30.052 29.460 -0.062 0.000 1.273 38 W HN 0.323 nan 8.180 nan 0.000 0.482 39 I N 4.169 124.868 120.570 0.215 0.000 2.647 39 I HA 0.555 4.633 4.170 -0.153 0.000 0.295 39 I C -0.233 176.056 176.117 0.288 0.000 1.078 39 I CA -1.545 59.884 61.300 0.216 0.000 1.048 39 I CB 2.161 40.295 38.000 0.223 0.000 1.239 39 I HN 0.428 nan 8.210 nan 0.000 0.421 40 R N 3.833 124.395 120.500 0.104 0.000 2.803 40 R HA 0.679 4.927 4.340 -0.153 0.000 0.276 40 R C -1.184 175.125 176.300 0.016 0.000 0.978 40 R CA -0.919 55.113 56.100 -0.113 0.000 0.939 40 R CB 2.312 32.189 30.300 -0.704 0.000 1.179 40 R HN 0.650 nan 8.270 nan 0.000 0.472 41 Q N 2.356 122.164 119.800 0.012 0.000 2.337 41 Q HA 0.389 4.637 4.340 -0.153 0.000 0.264 41 Q C -2.527 173.475 176.000 0.004 0.000 1.007 41 Q CA -2.288 53.551 55.803 0.061 0.000 0.727 41 Q CB 2.377 31.223 28.738 0.181 0.000 1.256 41 Q HN 0.465 nan 8.270 nan 0.000 0.467 42 P HA -0.047 nan 4.420 nan 0.000 0.267 42 P C -0.620 176.706 177.300 0.043 0.000 1.200 42 P CA 0.030 63.142 63.100 0.020 0.000 0.772 42 P CB 0.879 32.594 31.700 0.026 0.000 0.855 43 S N 1.764 117.497 115.700 0.054 0.000 2.563 43 S HA 0.267 4.646 4.470 -0.153 0.000 0.294 43 S C 1.655 176.289 174.600 0.057 0.000 1.279 43 S CA 1.250 59.486 58.200 0.061 0.000 1.069 43 S CB -1.208 62.036 63.200 0.073 0.000 0.828 43 S HN 0.851 nan 8.310 nan 0.000 0.497 44 G N 5.152 113.983 108.800 0.052 0.000 2.550 44 G HA2 -0.256 3.612 3.960 -0.153 0.000 0.233 44 G HA3 -0.256 3.612 3.960 -0.153 0.000 0.233 44 G C 0.434 175.357 174.900 0.039 0.000 1.170 44 G CA 0.641 45.768 45.100 0.045 0.000 0.693 44 G HN 0.686 nan 8.290 nan 0.000 0.512 45 K N 1.159 121.583 120.400 0.041 0.000 2.386 45 K HA 0.500 4.728 4.320 -0.153 0.000 0.249 45 K C 1.202 177.825 176.600 0.037 0.000 1.055 45 K CA 0.029 56.338 56.287 0.037 0.000 0.930 45 K CB -0.005 32.517 32.500 0.038 0.000 1.230 45 K HN 0.394 nan 8.250 nan 0.000 0.507 46 G N 0.105 108.929 108.800 0.039 0.000 2.557 46 G HA2 0.341 4.209 3.960 -0.153 0.000 0.292 46 G HA3 0.341 4.209 3.960 -0.153 0.000 0.292 46 G C -0.459 174.477 174.900 0.061 0.000 1.237 46 G CA -0.670 44.455 45.100 0.043 0.000 0.978 46 G HN 0.150 nan 8.290 nan 0.000 0.498 47 L N 0.093 121.361 121.223 0.075 0.000 2.395 47 L HA 0.435 4.683 4.340 -0.153 0.000 0.269 47 L C 0.359 177.310 176.870 0.135 0.000 1.133 47 L CA 0.014 54.925 54.840 0.119 0.000 0.812 47 L CB 1.209 43.358 42.059 0.149 0.000 1.125 47 L HN 0.690 nan 8.230 nan 0.000 0.452 48 E N 1.962 122.249 120.200 0.146 0.000 2.244 48 E HA 0.144 4.402 4.350 -0.153 0.000 0.260 48 E C -1.479 175.245 176.600 0.207 0.000 0.884 48 E CA -0.707 55.788 56.400 0.158 0.000 0.777 48 E CB 1.270 31.024 29.700 0.090 0.000 1.197 48 E HN 0.494 nan 8.360 nan 0.000 0.416 49 W N 6.414 127.766 121.300 0.086 0.000 2.238 49 W HA 0.230 4.799 4.660 -0.152 0.000 0.321 49 W C -0.468 176.119 176.519 0.113 0.000 1.293 49 W CA -0.073 57.322 57.345 0.084 0.000 1.204 49 W CB 0.633 30.142 29.460 0.081 0.000 1.167 49 W HN 0.670 nan 8.180 nan 0.000 0.553 50 L N 4.046 124.754 121.223 -0.858 0.000 2.519 50 L HA 0.550 4.798 4.340 -0.153 0.000 0.194 50 L C 0.716 176.949 176.870 -1.062 0.000 1.072 50 L CA 0.198 54.631 54.840 -0.679 0.000 0.845 50 L CB -0.535 41.400 42.059 -0.207 0.000 1.138 50 L HN 0.505 nan 8.230 nan 0.000 0.487 51 A N -1.527 120.625 122.820 -1.114 0.000 2.612 51 A HA 0.599 4.827 4.320 -0.153 0.000 0.293 51 A C -1.842 175.650 177.584 -0.154 0.000 1.075 51 A CA -0.365 51.279 52.037 -0.656 0.000 0.680 51 A CB 1.367 20.213 19.000 -0.257 0.000 1.279 51 A HN 0.210 nan 8.150 nan 0.000 0.411 52 H N 1.238 120.324 119.070 0.027 0.000 2.759 52 H HA 0.666 5.131 4.556 -0.153 0.000 0.354 52 H C -1.862 173.389 175.328 -0.128 0.000 1.074 52 H CA -0.302 55.795 56.048 0.082 0.000 1.226 52 H CB 1.587 31.498 29.762 0.249 0.000 1.648 52 H HN 0.741 nan 8.280 nan 0.000 0.529 53 I N 4.911 125.150 120.570 -0.553 0.000 2.530 53 I HA 0.307 4.385 4.170 -0.153 0.000 0.297 53 I C -1.180 174.665 176.117 -0.452 0.000 1.011 53 I CA -0.653 60.462 61.300 -0.308 0.000 1.107 53 I CB 1.291 39.216 38.000 -0.124 0.000 1.285 53 I HN 0.494 nan 8.210 nan 0.000 0.436 54 Y N 4.702 124.965 120.300 -0.061 0.000 2.488 54 Y HA 0.159 4.617 4.550 -0.152 0.000 0.325 54 Y C 0.549 176.439 175.900 -0.017 0.000 1.204 54 Y CA -0.162 57.926 58.100 -0.020 0.000 1.229 54 Y CB 0.747 39.064 38.460 -0.238 0.000 1.274 54 Y HN 0.757 nan 8.280 nan 0.000 0.493 55 W N 0.672 122.113 121.300 0.236 0.000 2.313 55 W HA -0.245 4.323 4.660 -0.154 0.000 0.293 55 W C 0.791 177.392 176.519 0.137 0.000 1.216 55 W CA 1.808 59.246 57.345 0.154 0.000 1.223 55 W CB -0.503 29.039 29.460 0.137 0.000 1.138 55 W HN 0.523 nan 8.180 nan 0.000 0.535 56 D N -0.408 119.678 120.400 -0.523 0.000 2.358 56 D HA -0.001 4.547 4.640 -0.153 0.000 0.224 56 D C 0.392 176.602 176.300 -0.150 0.000 1.123 56 D CA 0.626 54.419 54.000 -0.345 0.000 0.833 56 D CB -0.902 39.556 40.800 -0.569 0.000 0.946 56 D HN 0.303 nan 8.370 nan 0.000 0.505 57 D N -0.206 120.162 120.400 -0.053 0.000 3.041 57 D HA -0.162 4.386 4.640 -0.153 0.000 0.220 57 D C -1.140 175.170 176.300 0.017 0.000 1.157 57 D CA 0.662 54.671 54.000 0.016 0.000 0.876 57 D CB -0.923 39.898 40.800 0.036 0.000 1.107 57 D HN 0.247 nan 8.370 nan 0.000 0.422 58 D N 0.521 120.914 120.400 -0.012 0.000 2.304 58 D HA 0.434 4.982 4.640 -0.153 0.000 0.247 58 D C 0.634 177.069 176.300 0.226 0.000 1.089 58 D CA 0.285 54.303 54.000 0.030 0.000 0.910 58 D CB 0.803 41.497 40.800 -0.176 0.000 1.199 58 D HN 0.230 nan 8.370 nan 0.000 0.426 59 K N 1.586 122.092 120.400 0.177 0.000 2.443 59 K HA 0.723 4.951 4.320 -0.153 0.000 0.251 59 K C -0.430 176.238 176.600 0.112 0.000 0.972 59 K CA -0.913 55.433 56.287 0.098 0.000 0.833 59 K CB 2.688 35.175 32.500 -0.021 0.000 1.317 59 K HN 0.142 nan 8.250 nan 0.000 0.441 60 R N 1.437 121.918 120.500 -0.032 0.000 2.515 60 R HA 0.325 4.573 4.340 -0.153 0.000 0.278 60 R C -1.679 174.635 176.300 0.023 0.000 1.107 60 R CA -0.618 55.585 56.100 0.171 0.000 0.945 60 R CB 1.272 31.821 30.300 0.416 0.000 1.219 60 R HN 0.528 nan 8.270 nan 0.000 0.434 61 Y N 0.319 120.785 120.300 0.277 0.000 2.562 61 Y HA 0.334 4.791 4.550 -0.154 0.000 0.343 61 Y C 0.462 176.432 175.900 0.116 0.000 1.025 61 Y CA -1.048 57.078 58.100 0.044 0.000 1.082 61 Y CB 1.314 39.791 38.460 0.028 0.000 1.264 61 Y HN 0.385 nan 8.280 nan 0.000 0.478 62 N N 3.878 122.615 118.700 0.061 0.000 2.431 62 N HA 0.065 4.713 4.740 -0.153 0.000 0.265 62 N C -1.849 173.771 175.510 0.183 0.000 1.184 62 N CA -1.467 51.700 53.050 0.195 0.000 0.943 62 N CB 1.095 39.621 38.487 0.064 0.000 1.080 62 N HN 0.349 nan 8.380 nan 0.000 0.477 63 P HA -0.144 nan 4.420 nan 0.000 0.219 63 P C 1.073 178.424 177.300 0.086 0.000 1.146 63 P CA 1.130 64.310 63.100 0.133 0.000 0.808 63 P CB 0.088 31.866 31.700 0.130 0.000 0.779 64 S N -1.502 114.253 115.700 0.092 0.000 2.515 64 S HA -0.020 4.358 4.470 -0.153 0.000 0.231 64 S C 1.466 176.091 174.600 0.043 0.000 0.987 64 S CA 0.659 58.898 58.200 0.065 0.000 0.936 64 S CB -0.901 62.343 63.200 0.073 0.000 0.766 64 S HN 0.051 nan 8.310 nan 0.000 0.528 65 L N -0.326 120.919 121.223 0.038 0.000 3.086 65 L HA 0.465 4.713 4.340 -0.153 0.000 0.274 65 L C 1.830 178.683 176.870 -0.028 0.000 1.184 65 L CA 0.019 54.864 54.840 0.009 0.000 1.002 65 L CB 0.035 42.101 42.059 0.012 0.000 1.383 65 L HN 0.018 nan 8.230 nan 0.000 0.582 66 K N 0.566 120.951 120.400 -0.025 0.000 2.117 66 K HA -0.301 3.927 4.320 -0.153 0.000 0.215 66 K C 2.156 178.640 176.600 -0.195 0.000 1.053 66 K CA 2.314 58.531 56.287 -0.117 0.000 0.935 66 K CB -0.224 32.246 32.500 -0.050 0.000 0.719 66 K HN 0.472 nan 8.250 nan 0.000 0.460 67 S N 0.093 115.726 115.700 -0.112 0.000 2.507 67 S HA -0.075 4.303 4.470 -0.153 0.000 0.235 67 S C 1.521 176.057 174.600 -0.107 0.000 0.988 67 S CA 0.676 58.813 58.200 -0.106 0.000 0.944 67 S CB -0.060 63.103 63.200 -0.062 0.000 0.762 67 S HN 0.280 nan 8.310 nan 0.000 0.526 68 R N -0.223 120.216 120.500 -0.101 0.000 2.365 68 R HA 0.439 4.687 4.340 -0.153 0.000 0.223 68 R C -0.251 175.988 176.300 -0.101 0.000 0.899 68 R CA -0.040 56.009 56.100 -0.085 0.000 1.059 68 R CB 0.194 30.462 30.300 -0.053 0.000 1.086 68 R HN 0.363 nan 8.270 nan 0.000 0.522 69 L N 1.027 122.162 121.223 -0.148 0.000 2.325 69 L HA 0.404 4.652 4.340 -0.153 0.000 0.278 69 L C -0.485 176.292 176.870 -0.155 0.000 1.023 69 L CA -0.330 54.445 54.840 -0.108 0.000 0.811 69 L CB 2.241 44.302 42.059 0.002 0.000 1.249 69 L HN -0.106 nan 8.230 nan 0.000 0.431 70 T N 3.715 118.297 114.554 0.046 0.000 3.186 70 T HA 0.389 4.647 4.350 -0.153 0.000 0.320 70 T C -0.582 174.265 174.700 0.245 0.000 0.955 70 T CA -0.257 61.938 62.100 0.158 0.000 1.030 70 T CB 1.277 70.169 68.868 0.040 0.000 1.013 70 T HN 0.348 nan 8.240 nan 0.000 0.454 71 I N 2.486 123.290 120.570 0.391 0.000 2.353 71 I HA 0.692 4.770 4.170 -0.153 0.000 0.293 71 I C -0.160 176.090 176.117 0.222 0.000 0.992 71 I CA 0.184 61.625 61.300 0.236 0.000 1.268 71 I CB 0.973 39.036 38.000 0.105 0.000 1.387 71 I HN 0.551 nan 8.210 nan 0.000 0.478 72 S N 6.476 122.332 115.700 0.260 0.000 2.618 72 S HA 0.628 5.006 4.470 -0.153 0.000 0.277 72 S C -1.427 173.342 174.600 0.281 0.000 1.138 72 S CA -0.801 57.566 58.200 0.278 0.000 0.844 72 S CB 1.574 64.972 63.200 0.331 0.000 1.127 72 S HN 0.689 nan 8.310 nan 0.000 0.474 73 K N 1.039 121.591 120.400 0.254 0.000 2.477 73 K HA 0.532 4.760 4.320 -0.153 0.000 0.255 73 K C -2.097 174.621 176.600 0.196 0.000 0.952 73 K CA -0.709 55.669 56.287 0.152 0.000 0.826 73 K CB 1.990 34.560 32.500 0.116 0.000 1.331 73 K HN 0.455 nan 8.250 nan 0.000 0.437 74 D N 2.770 123.223 120.400 0.088 0.000 2.400 74 D HA 0.105 4.653 4.640 -0.153 0.000 0.272 74 D C 0.555 176.872 176.300 0.028 0.000 1.220 74 D CA -0.288 53.782 54.000 0.116 0.000 0.897 74 D CB 1.317 42.245 40.800 0.213 0.000 1.134 74 D HN 0.698 nan 8.370 nan 0.000 0.507 75 T N -0.765 113.831 114.554 0.069 0.000 2.720 75 T HA -0.233 4.026 4.350 -0.153 0.000 0.268 75 T C 2.018 176.723 174.700 0.008 0.000 1.037 75 T CA 1.707 63.852 62.100 0.076 0.000 1.144 75 T CB -0.238 68.694 68.868 0.107 0.000 0.864 75 T HN 0.304 nan 8.240 nan 0.000 0.444 76 S N 2.366 118.070 115.700 0.007 0.000 2.359 76 S HA -0.153 4.225 4.470 -0.153 0.000 0.224 76 S C 2.146 176.701 174.600 -0.074 0.000 1.035 76 S CA 0.763 58.951 58.200 -0.019 0.000 1.018 76 S CB -0.527 62.675 63.200 0.005 0.000 0.876 76 S HN 0.525 nan 8.310 nan 0.000 0.448 77 R N 1.385 121.834 120.500 -0.084 0.000 2.310 77 R HA 0.242 4.490 4.340 -0.153 0.000 0.202 77 R C -0.165 175.959 176.300 -0.294 0.000 0.933 77 R CA 0.388 56.411 56.100 -0.129 0.000 1.054 77 R CB -0.567 29.706 30.300 -0.045 0.000 0.985 77 R HN 0.621 nan 8.270 nan 0.000 0.489 78 N N 1.571 120.012 118.700 -0.432 0.000 2.727 78 N HA -0.201 4.447 4.740 -0.153 0.000 0.251 78 N C -1.128 173.763 175.510 -1.032 0.000 1.040 78 N CA 0.330 52.751 53.050 -1.049 0.000 0.712 78 N CB -0.561 37.230 38.487 -1.160 0.000 0.912 78 N HN 0.323 nan 8.380 nan 0.000 0.545 79 Q N 0.393 119.898 119.800 -0.492 0.000 2.304 79 Q HA 0.602 4.850 4.340 -0.153 0.000 0.270 79 Q C -1.035 174.699 176.000 -0.443 0.000 1.035 79 Q CA -0.662 54.872 55.803 -0.448 0.000 0.781 79 Q CB 2.985 31.427 28.738 -0.493 0.000 1.261 79 Q HN 0.020 nan 8.270 nan 0.000 0.444 80 V N 3.740 123.454 119.914 -0.334 0.000 2.495 80 V HA 0.560 4.588 4.120 -0.153 0.000 0.298 80 V C -0.947 175.045 176.094 -0.169 0.000 1.031 80 V CA -0.499 61.676 62.300 -0.209 0.000 0.871 80 V CB 1.056 32.875 31.823 -0.006 0.000 0.988 80 V HN 0.594 nan 8.190 nan 0.000 0.432 81 F N 5.430 125.589 119.950 0.349 0.000 2.507 81 F HA 0.824 5.258 4.527 -0.155 0.000 0.327 81 F C -0.281 175.630 175.800 0.185 0.000 1.068 81 F CA -1.117 57.043 58.000 0.267 0.000 0.965 81 F CB 1.943 41.012 39.000 0.116 0.000 1.192 81 F HN 0.359 nan 8.300 nan 0.000 0.476 82 L N 1.089 122.320 121.223 0.015 0.000 2.401 82 L HA 0.617 4.865 4.340 -0.153 0.000 0.266 82 L C -1.383 175.348 176.870 -0.231 0.000 0.991 82 L CA -1.496 53.178 54.840 -0.277 0.000 0.818 82 L CB 1.829 43.353 42.059 -0.892 0.000 1.321 82 L HN 0.625 nan 8.230 nan 0.000 0.413 83 K N 4.106 124.422 120.400 -0.140 0.000 2.358 83 K HA 0.692 4.920 4.320 -0.153 0.000 0.260 83 K C -1.601 174.918 176.600 -0.135 0.000 0.956 83 K CA -0.549 55.659 56.287 -0.131 0.000 0.834 83 K CB 1.223 33.677 32.500 -0.077 0.000 1.102 83 K HN 0.870 nan 8.250 nan 0.000 0.431 84 I N 4.196 124.671 120.570 -0.159 0.000 2.411 84 I HA 0.144 4.222 4.170 -0.153 0.000 0.284 84 I C 0.415 176.471 176.117 -0.101 0.000 1.012 84 I CA -0.796 60.429 61.300 -0.125 0.000 1.119 84 I CB 1.883 39.800 38.000 -0.139 0.000 1.261 84 I HN 0.631 nan 8.210 nan 0.000 0.448 85 T N 0.847 115.354 114.554 -0.079 0.000 2.899 85 T HA 0.297 4.555 4.350 -0.153 0.000 0.284 85 T C 0.595 175.265 174.700 -0.050 0.000 1.004 85 T CA -0.631 61.430 62.100 -0.065 0.000 1.043 85 T CB 1.304 70.136 68.868 -0.060 0.000 1.013 85 T HN 0.600 nan 8.240 nan 0.000 0.518 86 S N -0.206 115.468 115.700 -0.043 0.000 3.524 86 S HA -0.115 4.263 4.470 -0.153 0.000 0.377 86 S C 0.524 175.109 174.600 -0.025 0.000 0.949 86 S CA 0.284 58.465 58.200 -0.032 0.000 1.264 86 S CB -2.662 60.521 63.200 -0.028 0.000 0.918 86 S HN 1.578 nan 8.310 nan 0.000 0.517 87 V N -0.303 119.595 119.914 -0.027 0.000 2.763 87 V HA 0.556 4.584 4.120 -0.153 0.000 0.306 87 V C 0.361 176.453 176.094 -0.003 0.000 1.059 87 V CA 0.081 62.372 62.300 -0.014 0.000 1.138 87 V CB 0.969 32.779 31.823 -0.021 0.000 0.940 87 V HN 0.634 nan 8.190 nan 0.000 0.489 88 D N 1.019 121.425 120.400 0.010 0.000 2.533 88 D HA 0.381 4.929 4.640 -0.153 0.000 0.247 88 D C 0.816 177.132 176.300 0.025 0.000 1.056 88 D CA -0.224 53.782 54.000 0.010 0.000 1.054 88 D CB 1.467 42.271 40.800 0.006 0.000 1.400 88 D HN 0.330 nan 8.370 nan 0.000 0.533 89 T N -0.973 113.591 114.554 0.018 0.000 2.714 89 T HA -0.222 4.036 4.350 -0.153 0.000 0.268 89 T C 1.726 176.454 174.700 0.046 0.000 1.036 89 T CA 2.535 64.651 62.100 0.027 0.000 1.148 89 T CB -0.747 68.122 68.868 0.003 0.000 0.856 89 T HN 0.716 nan 8.240 nan 0.000 0.462 90 T N -0.735 113.843 114.554 0.041 0.000 3.148 90 T HA 0.021 4.279 4.350 -0.153 0.000 0.253 90 T C 1.109 175.850 174.700 0.069 0.000 1.134 90 T CA 0.428 62.556 62.100 0.047 0.000 1.051 90 T CB -0.051 68.838 68.868 0.034 0.000 0.959 90 T HN 0.221 nan 8.240 nan 0.000 0.525 91 D N 1.844 122.300 120.400 0.093 0.000 2.349 91 D HA 0.040 4.588 4.640 -0.153 0.000 0.224 91 D C 0.181 176.618 176.300 0.228 0.000 1.029 91 D CA 0.375 54.475 54.000 0.167 0.000 0.879 91 D CB -0.139 40.748 40.800 0.146 0.000 0.906 91 D HN 0.368 nan 8.370 nan 0.000 0.528 92 T N 1.505 116.151 114.554 0.153 0.000 2.784 92 T HA 0.434 4.692 4.350 -0.153 0.000 0.291 92 T C 0.236 175.011 174.700 0.126 0.000 0.942 92 T CA 0.008 62.206 62.100 0.164 0.000 1.161 92 T CB 0.746 69.697 68.868 0.138 0.000 0.885 92 T HN 0.143 nan 8.240 nan 0.000 0.534 93 A N 3.305 126.218 122.820 0.155 0.000 2.544 93 A HA 0.623 4.851 4.320 -0.153 0.000 0.291 93 A C -0.315 177.293 177.584 0.040 0.000 1.055 93 A CA -1.006 51.027 52.037 -0.007 0.000 0.651 93 A CB 0.782 19.607 19.000 -0.292 0.000 1.296 93 A HN 0.508 nan 8.150 nan 0.000 0.431 94 T N 1.484 115.996 114.554 -0.070 0.000 2.780 94 T HA 0.520 4.778 4.350 -0.153 0.000 0.294 94 T C -1.104 173.458 174.700 -0.229 0.000 0.949 94 T CA 0.765 62.800 62.100 -0.109 0.000 1.074 94 T CB -0.275 68.463 68.868 -0.218 0.000 0.910 94 T HN 0.316 nan 8.240 nan 0.000 0.501 95 Y N 2.621 122.850 120.300 -0.119 0.000 2.335 95 Y HA 0.418 4.874 4.550 -0.156 0.000 0.339 95 Y C -0.226 175.720 175.900 0.076 0.000 0.987 95 Y CA -0.962 57.168 58.100 0.050 0.000 1.140 95 Y CB 0.708 39.219 38.460 0.085 0.000 1.173 95 Y HN 0.576 nan 8.280 nan 0.000 0.486 96 Y N 2.250 122.811 120.300 0.434 0.000 2.387 96 Y HA 0.505 4.966 4.550 -0.149 0.000 0.330 96 Y C 0.383 176.356 175.900 0.122 0.000 1.133 96 Y CA -1.311 56.991 58.100 0.337 0.000 1.152 96 Y CB 1.174 39.898 38.460 0.441 0.000 1.215 96 Y HN 0.680 nan 8.280 nan 0.000 0.466 97 c N 0.457 119.016 118.600 -0.068 0.000 2.454 97 c HA 0.948 5.426 4.570 -0.153 0.000 0.336 97 c C -0.124 173.712 174.090 -0.423 0.000 1.189 97 c CA -0.609 55.326 56.329 -0.657 0.000 1.877 97 c CB 1.096 42.859 42.510 -1.244 0.000 2.348 97 c HN 0.934 nan 8.230 nan 0.000 0.508 98 T N 1.331 115.528 114.554 -0.595 0.000 3.097 98 T HA 0.615 4.874 4.350 -0.153 0.000 0.332 98 T C -0.839 173.628 174.700 -0.387 0.000 1.269 98 T CA -0.477 61.258 62.100 -0.608 0.000 1.076 98 T CB 1.107 69.143 68.868 -1.387 0.000 1.209 98 T HN 1.202 nan 8.240 nan 0.000 0.474 99 R N 2.535 122.884 120.500 -0.253 0.000 2.486 99 R HA 0.812 5.060 4.340 -0.153 0.000 0.286 99 R C 0.304 176.550 176.300 -0.090 0.000 0.999 99 R CA -0.509 55.433 56.100 -0.262 0.000 0.993 99 R CB 0.979 30.862 30.300 -0.695 0.000 1.084 99 R HN 0.616 nan 8.270 nan 0.000 0.487 100 S N 1.593 117.241 115.700 -0.086 0.000 2.652 100 S HA 0.057 4.435 4.470 -0.153 0.000 0.267 100 S C 1.243 175.710 174.600 -0.221 0.000 1.201 100 S CA -0.328 57.742 58.200 -0.216 0.000 0.996 100 S CB 1.081 64.136 63.200 -0.243 0.000 1.054 100 S HN 0.862 nan 8.310 nan 0.000 0.561 101 S N 0.494 116.046 115.700 -0.246 0.000 2.378 101 S HA -0.008 4.370 4.470 -0.153 0.000 0.229 101 S C 1.673 176.190 174.600 -0.137 0.000 1.052 101 S CA 1.387 59.480 58.200 -0.179 0.000 1.084 101 S CB -1.712 61.385 63.200 -0.172 0.000 0.950 101 S HN 2.422 nan 8.310 nan 0.000 0.440 102 G N -0.249 108.467 108.800 -0.140 0.000 2.143 102 G HA2 -0.193 3.675 3.960 -0.153 0.000 0.175 102 G HA3 -0.193 3.675 3.960 -0.153 0.000 0.175 102 G C 0.597 175.418 174.900 -0.132 0.000 1.004 102 G CA 0.855 45.874 45.100 -0.136 0.000 0.671 102 G HN 0.730 nan 8.290 nan 0.000 0.512 103 S N -0.751 114.875 115.700 -0.123 0.000 2.289 103 S HA 0.541 4.919 4.470 -0.153 0.000 0.193 103 S C 2.006 176.509 174.600 -0.161 0.000 1.002 103 S CA 1.801 59.927 58.200 -0.123 0.000 0.951 103 S CB 0.024 63.166 63.200 -0.096 0.000 0.920 103 S HN 0.954 nan 8.310 nan 0.000 0.502 104 I N -1.517 118.984 120.570 -0.116 0.000 3.639 104 I HA 0.377 4.455 4.170 -0.153 0.000 0.265 104 I C -0.650 175.496 176.117 0.049 0.000 1.087 104 I CA -0.263 60.971 61.300 -0.109 0.000 1.427 104 I CB 0.486 38.437 38.000 -0.081 0.000 1.824 104 I HN -0.027 nan 8.210 nan 0.000 0.391 105 V N 4.435 124.374 119.914 0.041 0.000 2.385 105 V HA 0.409 4.437 4.120 -0.153 0.000 0.269 105 V C -0.333 175.793 176.094 0.053 0.000 1.043 105 V CA 0.003 62.350 62.300 0.077 0.000 0.906 105 V CB 1.053 32.886 31.823 0.016 0.000 0.995 105 V HN 0.183 nan 8.190 nan 0.000 0.467 106 I N 4.671 125.342 120.570 0.168 0.000 2.428 106 I HA 0.574 4.652 4.170 -0.153 0.000 0.279 106 I C 0.626 176.617 176.117 -0.210 0.000 1.040 106 I CA -0.076 61.247 61.300 0.039 0.000 1.171 106 I CB 1.285 39.413 38.000 0.213 0.000 1.312 106 I HN 0.643 nan 8.210 nan 0.000 0.470 107 A N 3.740 126.369 122.820 -0.319 0.000 2.704 107 A HA 0.405 4.633 4.320 -0.153 0.000 0.260 107 A C 0.458 177.730 177.584 -0.520 0.000 1.144 107 A CA 0.023 51.798 52.037 -0.437 0.000 0.985 107 A CB 0.269 19.085 19.000 -0.306 0.000 1.256 107 A HN 0.548 nan 8.150 nan 0.000 0.598 108 T N -4.801 109.387 114.554 -0.609 0.000 2.804 108 T HA 0.599 4.857 4.350 -0.153 0.000 0.290 108 T C 0.688 174.914 174.700 -0.791 0.000 1.099 108 T CA -0.190 61.536 62.100 -0.624 0.000 1.011 108 T CB 1.037 69.710 68.868 -0.325 0.000 1.291 108 T HN 1.776 nan 8.240 nan 0.000 0.523 109 G N 0.404 108.881 108.800 -0.539 0.000 2.324 109 G HA2 -0.190 3.678 3.960 -0.153 0.000 0.292 109 G HA3 -0.190 3.678 3.960 -0.153 0.000 0.292 109 G C -0.274 174.382 174.900 -0.407 0.000 1.079 109 G CA -0.488 44.387 45.100 -0.375 0.000 1.026 109 G HN 0.714 nan 8.290 nan 0.000 0.506 110 F N 0.181 120.068 119.950 -0.106 0.000 2.541 110 F HA 0.459 4.896 4.527 -0.151 0.000 0.347 110 F C 1.575 177.343 175.800 -0.053 0.000 1.242 110 F CA 0.072 57.961 58.000 -0.184 0.000 1.123 110 F CB 0.774 39.589 39.000 -0.310 0.000 1.354 110 F HN 0.284 nan 8.300 nan 0.000 0.621 111 A N 3.192 125.962 122.820 -0.083 0.000 1.924 111 A HA 0.122 4.350 4.320 -0.153 0.000 0.211 111 A C -0.061 177.349 177.584 -0.290 0.000 1.198 111 A CA 0.449 52.312 52.037 -0.290 0.000 0.657 111 A CB -0.087 18.506 19.000 -0.678 0.000 0.852 111 A HN 0.578 nan 8.150 nan 0.000 0.454 112 Y N -1.526 118.831 120.300 0.095 0.000 2.328 112 Y HA 0.477 4.935 4.550 -0.154 0.000 0.337 112 Y C -0.904 175.030 175.900 0.056 0.000 0.966 112 Y CA -0.890 57.279 58.100 0.115 0.000 1.136 112 Y CB 0.961 39.434 38.460 0.023 0.000 1.170 112 Y HN 0.295 nan 8.280 nan 0.000 0.470 113 W N 1.256 122.636 121.300 0.133 0.000 2.761 113 W HA 0.664 5.231 4.660 -0.155 0.000 0.340 113 W C 0.413 177.004 176.519 0.121 0.000 1.072 113 W CA -1.165 56.218 57.345 0.064 0.000 1.215 113 W CB 1.486 30.919 29.460 -0.044 0.000 1.420 113 W HN 0.677 nan 8.180 nan 0.000 0.519 114 G N 0.424 109.434 108.800 0.351 0.000 2.631 114 G HA2 0.034 3.902 3.960 -0.153 0.000 0.271 114 G HA3 0.034 3.902 3.960 -0.153 0.000 0.271 114 G C 0.505 175.647 174.900 0.403 0.000 1.302 114 G CA -0.287 44.999 45.100 0.310 0.000 1.002 114 G HN 0.627 nan 8.290 nan 0.000 0.519 115 Q N -0.932 119.043 119.800 0.290 0.000 2.167 115 Q HA 0.212 4.460 4.340 -0.153 0.000 0.202 115 Q C 1.182 177.345 176.000 0.272 0.000 0.970 115 Q CA 0.992 56.949 55.803 0.257 0.000 0.855 115 Q CB -0.267 28.564 28.738 0.155 0.000 0.911 115 Q HN 1.283 nan 8.270 nan 0.000 0.438 116 G N 0.239 109.138 108.800 0.164 0.000 2.879 116 G HA2 -0.161 3.707 3.960 -0.153 0.000 0.686 116 G HA3 -0.161 3.707 3.960 -0.153 0.000 0.686 116 G C -0.644 174.209 174.900 -0.079 0.000 1.115 116 G CA -0.218 44.726 45.100 -0.259 0.000 0.770 116 G HN 0.195 nan 8.290 nan 0.000 0.601 117 T N 1.821 116.364 114.554 -0.019 0.000 2.823 117 T HA 0.618 4.876 4.350 -0.153 0.000 0.279 117 T C 0.337 175.068 174.700 0.051 0.000 0.998 117 T CA -0.695 61.428 62.100 0.039 0.000 0.994 117 T CB 2.034 70.954 68.868 0.086 0.000 0.960 117 T HN 0.644 nan 8.240 nan 0.000 0.448 118 L N 3.395 124.642 121.223 0.039 0.000 2.361 118 L HA 0.358 4.606 4.340 -0.153 0.000 0.278 118 L C -0.405 176.515 176.870 0.083 0.000 1.113 118 L CA 0.017 54.896 54.840 0.064 0.000 0.849 118 L CB 0.590 42.669 42.059 0.034 0.000 1.155 118 L HN 0.491 nan 8.230 nan 0.000 0.452 119 V N 2.832 122.836 119.914 0.149 0.000 2.417 119 V HA 0.477 4.505 4.120 -0.153 0.000 0.291 119 V C 0.128 176.309 176.094 0.146 0.000 1.024 119 V CA -0.627 61.734 62.300 0.101 0.000 0.861 119 V CB 1.621 33.444 31.823 -0.000 0.000 0.985 119 V HN 0.698 nan 8.190 nan 0.000 0.436 120 T N 4.316 118.943 114.554 0.122 0.000 2.779 120 T HA 0.519 4.777 4.350 -0.153 0.000 0.280 120 T C -0.311 174.491 174.700 0.170 0.000 0.987 120 T CA -0.339 61.862 62.100 0.169 0.000 0.966 120 T CB 1.530 70.517 68.868 0.198 0.000 0.933 120 T HN 0.371 nan 8.240 nan 0.000 0.442 121 V N 3.406 123.411 119.914 0.153 0.000 2.347 121 V HA 0.726 4.754 4.120 -0.153 0.000 0.280 121 V C 0.121 176.273 176.094 0.097 0.000 1.021 121 V CA -0.398 61.968 62.300 0.109 0.000 0.847 121 V CB 1.189 33.053 31.823 0.068 0.000 0.990 121 V HN 0.902 nan 8.190 nan 0.000 0.444 122 S N 3.296 119.040 115.700 0.073 0.000 2.537 122 S HA 0.704 5.082 4.470 -0.153 0.000 0.270 122 S C 0.380 174.903 174.600 -0.127 0.000 1.142 122 S CA 0.233 58.395 58.200 -0.065 0.000 0.870 122 S CB 2.093 65.181 63.200 -0.187 0.000 1.112 122 S HN 0.926 nan 8.310 nan 0.000 0.466 123 A N 2.090 124.802 122.820 -0.179 0.000 2.345 123 A HA 0.696 4.924 4.320 -0.153 0.000 0.225 123 A C 0.904 178.353 177.584 -0.226 0.000 1.243 123 A CA 0.420 52.367 52.037 -0.150 0.000 0.875 123 A CB -0.592 18.345 19.000 -0.105 0.000 0.929 123 A HN 1.213 nan 8.150 nan 0.000 0.502 124 A N 1.135 123.684 122.820 -0.451 0.000 2.388 124 A HA 0.490 4.718 4.320 -0.153 0.000 0.257 124 A C 0.345 177.718 177.584 -0.351 0.000 1.095 124 A CA -0.481 51.233 52.037 -0.538 0.000 0.791 124 A CB 0.047 18.453 19.000 -0.989 0.000 1.029 124 A HN 0.559 nan 8.150 nan 0.000 0.489 125 K N 1.614 121.948 120.400 -0.112 0.000 2.185 125 K HA 0.442 4.670 4.320 -0.153 0.000 0.271 125 K C -0.384 176.348 176.600 0.221 0.000 1.013 125 K CA -0.417 55.908 56.287 0.064 0.000 0.943 125 K CB 0.228 32.753 32.500 0.042 0.000 0.998 125 K HN 0.482 nan 8.250 nan 0.000 0.468 126 T N 2.324 117.055 114.554 0.296 0.000 2.905 126 T HA 0.029 4.287 4.350 -0.153 0.000 0.299 126 T C -0.305 174.553 174.700 0.265 0.000 1.024 126 T CA 0.082 62.383 62.100 0.335 0.000 1.151 126 T CB -0.041 68.955 68.868 0.214 0.000 0.987 126 T HN 0.618 nan 8.240 nan 0.000 0.535 127 T N 2.155 116.905 114.554 0.328 0.000 3.071 127 T HA 0.597 4.855 4.350 -0.153 0.000 0.311 127 T C 0.026 174.867 174.700 0.236 0.000 1.042 127 T CA -0.799 61.440 62.100 0.231 0.000 1.028 127 T CB 1.517 70.497 68.868 0.187 0.000 1.068 127 T HN 0.796 nan 8.240 nan 0.000 0.451 128 A N 4.643 127.571 122.820 0.180 0.000 2.407 128 A HA 0.669 4.897 4.320 -0.153 0.000 0.248 128 A C -2.218 175.389 177.584 0.038 0.000 1.082 128 A CA -1.250 50.873 52.037 0.144 0.000 0.785 128 A CB -0.317 18.745 19.000 0.103 0.000 1.020 128 A HN 0.541 nan 8.150 nan 0.000 0.489 129 P HA 0.191 nan 4.420 nan 0.000 0.275 129 P C -0.517 176.727 177.300 -0.093 0.000 1.227 129 P CA -0.126 62.938 63.100 -0.060 0.000 0.781 129 P CB 0.907 32.472 31.700 -0.224 0.000 0.906 130 S N 1.194 116.827 115.700 -0.111 0.000 2.489 130 S HA 0.318 4.696 4.470 -0.153 0.000 0.277 130 S C 0.058 174.331 174.600 -0.545 0.000 1.230 130 S CA -0.478 57.524 58.200 -0.330 0.000 1.053 130 S CB 0.296 63.325 63.200 -0.285 0.000 0.955 130 S HN 0.197 nan 8.310 nan 0.000 0.488 131 V N 5.075 124.621 119.914 -0.614 0.000 2.378 131 V HA 0.417 4.445 4.120 -0.153 0.000 0.288 131 V C -1.364 174.433 176.094 -0.495 0.000 1.016 131 V CA -0.702 61.328 62.300 -0.450 0.000 0.840 131 V CB 0.563 32.238 31.823 -0.247 0.000 0.994 131 V HN 0.777 nan 8.190 nan 0.000 0.431 132 Y N 6.077 126.385 120.300 0.013 0.000 2.364 132 Y HA 0.600 5.061 4.550 -0.148 0.000 0.340 132 Y C -2.282 173.639 175.900 0.036 0.000 0.975 132 Y CA -3.290 54.826 58.100 0.027 0.000 1.089 132 Y CB 1.873 40.354 38.460 0.034 0.000 1.192 132 Y HN 0.416 nan 8.280 nan 0.000 0.454 133 P HA 0.204 nan 4.420 nan 0.000 0.279 133 P C -1.027 176.367 177.300 0.157 0.000 1.239 133 P CA -0.358 62.837 63.100 0.157 0.000 0.789 133 P CB 1.401 33.190 31.700 0.147 0.000 0.933 134 L N 2.649 123.959 121.223 0.144 0.000 2.337 134 L HA 0.509 4.757 4.340 -0.153 0.000 0.269 134 L C 0.536 177.434 176.870 0.046 0.000 1.018 134 L CA -0.870 54.030 54.840 0.100 0.000 0.876 134 L CB 0.208 42.328 42.059 0.102 0.000 1.236 134 L HN 0.404 nan 8.230 nan 0.000 0.436 135 A N 5.058 127.916 122.820 0.063 0.000 2.302 135 A HA 0.823 5.051 4.320 -0.153 0.000 0.285 135 A C -2.253 175.356 177.584 0.041 0.000 1.105 135 A CA -1.204 50.868 52.037 0.058 0.000 0.816 135 A CB -0.053 19.059 19.000 0.188 0.000 1.067 135 A HN 0.487 nan 8.150 nan 0.000 0.489 136 P HA 0.156 nan 4.420 nan 0.000 0.268 136 P C -0.184 177.160 177.300 0.072 0.000 1.208 136 P CA -0.196 62.928 63.100 0.040 0.000 0.777 136 P CB 0.247 31.993 31.700 0.077 0.000 0.875 137 V N 1.845 121.788 119.914 0.048 0.000 2.872 137 V HA -0.199 3.829 4.120 -0.153 0.000 0.302 137 V C 1.385 177.515 176.094 0.060 0.000 1.166 137 V CA 0.296 62.623 62.300 0.045 0.000 1.298 137 V CB -0.207 31.634 31.823 0.030 0.000 0.894 137 V HN 0.818 nan 8.190 nan 0.000 0.509 138 C N 6.438 125.770 119.300 0.052 0.000 3.575 138 C HA 0.495 4.863 4.460 -0.153 0.000 0.508 138 C C 1.041 176.056 174.990 0.042 0.000 1.031 138 C CA 0.190 59.238 59.018 0.051 0.000 1.060 138 C CB -2.845 24.919 27.740 0.040 0.000 1.421 138 C HN 1.060 nan 8.230 nan 0.000 0.612 139 G N 1.735 110.564 108.800 0.048 0.000 3.021 139 G HA2 0.481 4.349 3.960 -0.153 0.000 0.290 139 G HA3 0.481 4.349 3.960 -0.153 0.000 0.290 139 G C -1.204 173.722 174.900 0.043 0.000 1.291 139 G CA -0.142 44.981 45.100 0.039 0.000 0.834 139 G HN 0.387 nan 8.290 nan 0.000 0.564 140 D N 1.397 121.819 120.400 0.036 0.000 2.739 140 D HA 0.221 4.769 4.640 -0.153 0.000 0.335 140 D C 0.291 176.612 176.300 0.034 0.000 1.216 140 D CA -0.071 53.950 54.000 0.035 0.000 0.808 140 D CB 0.874 41.689 40.800 0.024 0.000 1.121 140 D HN 0.491 nan 8.370 nan 0.000 0.499 141 T N -1.618 112.961 114.554 0.042 0.000 2.901 141 T HA 0.204 4.462 4.350 -0.153 0.000 0.301 141 T C 1.302 176.025 174.700 0.039 0.000 1.012 141 T CA -0.300 61.823 62.100 0.037 0.000 1.135 141 T CB 1.291 70.182 68.868 0.039 0.000 0.936 141 T HN 0.108 nan 8.240 nan 0.000 0.539 142 T N -0.477 114.095 114.554 0.029 0.000 3.176 142 T HA 0.411 4.669 4.350 -0.153 0.000 0.263 142 T C 1.068 175.783 174.700 0.026 0.000 1.021 142 T CA -0.369 61.747 62.100 0.027 0.000 0.905 142 T CB -0.346 68.534 68.868 0.019 0.000 1.057 142 T HN 0.916 nan 8.240 nan 0.000 0.558 143 G N 1.362 110.179 108.800 0.028 0.000 2.636 143 G HA2 0.341 4.209 3.960 -0.153 0.000 0.246 143 G HA3 0.341 4.209 3.960 -0.153 0.000 0.246 143 G C 1.064 175.980 174.900 0.026 0.000 1.216 143 G CA -0.039 45.076 45.100 0.024 0.000 0.854 143 G HN 0.391 nan 8.290 nan 0.000 0.572 144 S N -1.008 114.704 115.700 0.020 0.000 2.406 144 S HA 0.050 4.428 4.470 -0.153 0.000 0.228 144 S C 1.304 175.918 174.600 0.022 0.000 1.020 144 S CA 0.865 59.076 58.200 0.020 0.000 0.965 144 S CB -0.256 62.952 63.200 0.013 0.000 0.798 144 S HN 1.189 nan 8.310 nan 0.000 0.488 145 S N -0.242 115.468 115.700 0.017 0.000 2.599 145 S HA 0.782 5.160 4.470 -0.153 0.000 0.294 145 S C -0.995 173.611 174.600 0.009 0.000 1.094 145 S CA -0.697 57.509 58.200 0.010 0.000 0.931 145 S CB 1.933 65.129 63.200 -0.006 0.000 1.093 145 S HN 0.492 nan 8.310 nan 0.000 0.488 146 V N 1.324 121.234 119.914 -0.007 0.000 2.789 146 V HA 0.703 4.731 4.120 -0.153 0.000 0.311 146 V C -0.877 175.150 176.094 -0.111 0.000 1.073 146 V CA -0.204 62.082 62.300 -0.024 0.000 0.921 146 V CB 2.263 34.116 31.823 0.050 0.000 1.009 146 V HN 1.136 nan 8.190 nan 0.000 0.426 147 T N 7.691 122.174 114.554 -0.117 0.000 2.771 147 T HA 0.683 4.941 4.350 -0.153 0.000 0.281 147 T C -0.757 173.808 174.700 -0.226 0.000 0.982 147 T CA -0.202 61.803 62.100 -0.158 0.000 0.978 147 T CB 1.042 69.862 68.868 -0.080 0.000 0.930 147 T HN 0.371 nan 8.240 nan 0.000 0.447 148 L N 2.223 123.251 121.223 -0.326 0.000 2.303 148 L HA 0.923 5.171 4.340 -0.153 0.000 0.266 148 L C 0.692 177.468 176.870 -0.156 0.000 1.011 148 L CA -0.389 54.252 54.840 -0.331 0.000 0.818 148 L CB 1.736 43.459 42.059 -0.560 0.000 1.326 148 L HN 0.820 nan 8.230 nan 0.000 0.435 149 G N -1.211 107.607 108.800 0.031 0.000 2.733 149 G HA2 0.608 4.476 3.960 -0.153 0.000 0.288 149 G HA3 0.608 4.476 3.960 -0.153 0.000 0.288 149 G C -1.984 173.139 174.900 0.372 0.000 1.373 149 G CA -0.484 44.749 45.100 0.222 0.000 0.895 149 G HN 0.679 nan 8.290 nan 0.000 0.479 150 c N 0.588 119.394 118.600 0.342 0.000 2.705 150 c HA 0.629 5.107 4.570 -0.153 0.000 0.369 150 c C -1.389 172.792 174.090 0.152 0.000 1.069 150 c CA -0.728 55.718 56.329 0.195 0.000 1.260 150 c CB 0.156 42.666 42.510 -0.001 0.000 1.764 150 c HN 0.818 nan 8.230 nan 0.000 0.469 151 L N 6.930 128.245 121.223 0.152 0.000 2.287 151 L HA 0.786 5.034 4.340 -0.153 0.000 0.287 151 L C -0.669 176.275 176.870 0.125 0.000 1.022 151 L CA 0.034 54.980 54.840 0.177 0.000 0.814 151 L CB 1.665 43.875 42.059 0.251 0.000 1.217 151 L HN 0.529 nan 8.230 nan 0.000 0.420 152 V N 5.657 125.640 119.914 0.114 0.000 2.304 152 V HA 0.467 4.495 4.120 -0.153 0.000 0.278 152 V C -0.209 176.012 176.094 0.211 0.000 1.018 152 V CA -0.677 61.664 62.300 0.068 0.000 0.814 152 V CB 1.035 32.855 31.823 -0.005 0.000 1.021 152 V HN 0.763 nan 8.190 nan 0.000 0.440 153 K N 3.288 123.789 120.400 0.169 0.000 2.345 153 K HA 0.668 4.896 4.320 -0.153 0.000 0.255 153 K C 0.452 177.160 176.600 0.180 0.000 0.934 153 K CA 0.183 56.594 56.287 0.206 0.000 0.801 153 K CB 1.694 34.355 32.500 0.269 0.000 1.137 153 K HN 0.908 nan 8.250 nan 0.000 0.424 154 G N 3.542 112.420 108.800 0.130 0.000 2.303 154 G HA2 -0.238 3.630 3.960 -0.153 0.000 0.260 154 G HA3 -0.238 3.630 3.960 -0.153 0.000 0.260 154 G C -0.999 173.973 174.900 0.121 0.000 1.106 154 G CA 0.524 45.670 45.100 0.077 0.000 0.900 154 G HN 0.641 nan 8.290 nan 0.000 0.495 155 Y N -1.685 118.640 120.300 0.042 0.000 2.509 155 Y HA 0.883 5.337 4.550 -0.160 0.000 0.341 155 Y C -0.617 175.415 175.900 0.219 0.000 1.038 155 Y CA -3.220 54.867 58.100 -0.022 0.000 1.089 155 Y CB 1.613 39.865 38.460 -0.348 0.000 1.241 155 Y HN 0.413 nan 8.280 nan 0.000 0.468 156 F N 4.230 124.294 119.950 0.190 0.000 2.596 156 F HA 0.733 5.192 4.527 -0.113 0.000 0.311 156 F C -2.968 173.081 175.800 0.414 0.000 1.116 156 F CA -2.513 55.657 58.000 0.284 0.000 0.957 156 F CB 2.452 41.562 39.000 0.182 0.000 1.250 156 F HN 0.413 nan 8.300 nan 0.000 0.444 157 P HA 0.288 nan 4.420 nan 0.000 0.297 157 P C -1.117 176.123 177.300 -0.099 0.000 1.307 157 P CA -0.387 62.185 63.100 -0.880 0.000 0.773 157 P CB 0.854 31.924 31.700 -1.051 0.000 1.265 158 E N 0.197 120.197 120.200 -0.334 0.000 2.392 158 E HA 0.217 4.475 4.350 -0.153 0.000 0.259 158 E C -1.732 174.807 176.600 -0.102 0.000 1.108 158 E CA -1.239 55.057 56.400 -0.173 0.000 0.916 158 E CB -0.410 29.045 29.700 -0.409 0.000 0.989 158 E HN 0.451 nan 8.360 nan 0.000 0.432 159 P HA 0.265 nan 4.420 nan 0.000 0.284 159 P C -0.953 176.342 177.300 -0.008 0.000 1.287 159 P CA -0.483 62.599 63.100 -0.029 0.000 0.824 159 P CB 0.985 32.656 31.700 -0.049 0.000 1.180 160 V N -0.307 119.538 119.914 -0.115 0.000 2.864 160 V HA 0.464 4.492 4.120 -0.153 0.000 0.314 160 V C -0.035 175.977 176.094 -0.136 0.000 1.073 160 V CA -0.296 61.871 62.300 -0.222 0.000 0.956 160 V CB 2.198 33.683 31.823 -0.563 0.000 1.023 160 V HN 0.645 nan 8.190 nan 0.000 0.435 161 T N 4.974 119.450 114.554 -0.130 0.000 2.829 161 T HA 0.659 4.917 4.350 -0.153 0.000 0.280 161 T C -0.851 173.767 174.700 -0.137 0.000 0.999 161 T CA -0.293 61.744 62.100 -0.106 0.000 0.983 161 T CB 1.346 70.164 68.868 -0.083 0.000 0.968 161 T HN 0.497 nan 8.240 nan 0.000 0.446 162 L N 3.624 124.769 121.223 -0.130 0.000 2.441 162 L HA 0.635 4.883 4.340 -0.153 0.000 0.270 162 L C -0.100 176.656 176.870 -0.190 0.000 0.973 162 L CA -0.316 54.406 54.840 -0.197 0.000 0.842 162 L CB 1.501 43.444 42.059 -0.194 0.000 1.239 162 L HN 0.876 nan 8.230 nan 0.000 0.406 163 T N -0.614 113.793 114.554 -0.246 0.000 2.927 163 T HA 0.653 4.911 4.350 -0.153 0.000 0.286 163 T C -1.086 173.411 174.700 -0.338 0.000 1.040 163 T CA -0.633 61.372 62.100 -0.159 0.000 1.010 163 T CB 1.378 70.207 68.868 -0.065 0.000 1.177 163 T HN 0.479 nan 8.240 nan 0.000 0.546 164 W N 0.074 121.360 121.300 -0.023 0.000 2.819 164 W HA 0.524 5.097 4.660 -0.145 0.000 0.337 164 W C -0.207 176.308 176.519 -0.007 0.000 1.077 164 W CA -0.674 56.661 57.345 -0.016 0.000 1.226 164 W CB 0.848 30.294 29.460 -0.024 0.000 1.419 164 W HN 0.718 nan 8.180 nan 0.000 0.502 165 N N 1.823 120.662 118.700 0.232 0.000 2.698 165 N HA -0.243 4.405 4.740 -0.153 0.000 0.258 165 N C 0.097 175.657 175.510 0.083 0.000 0.978 165 N CA 1.766 54.899 53.050 0.138 0.000 0.777 165 N CB -1.492 37.079 38.487 0.140 0.000 0.907 165 N HN 0.579 nan 8.380 nan 0.000 0.543 166 S N -2.921 112.806 115.700 0.046 0.000 3.641 166 S HA -0.141 4.237 4.470 -0.153 0.000 0.346 166 S C 1.367 175.981 174.600 0.023 0.000 1.074 166 S CA 1.716 59.926 58.200 0.017 0.000 1.026 166 S CB -1.641 61.568 63.200 0.015 0.000 0.908 166 S HN 1.576 nan 8.310 nan 0.000 0.479 167 G N -0.146 108.679 108.800 0.042 0.000 2.199 167 G HA2 -0.346 3.522 3.960 -0.153 0.000 0.254 167 G HA3 -0.346 3.522 3.960 -0.153 0.000 0.254 167 G C 0.818 175.749 174.900 0.051 0.000 0.982 167 G CA 0.879 46.005 45.100 0.043 0.000 0.632 167 G HN 1.803 nan 8.290 nan 0.000 0.529 168 S N -1.185 114.550 115.700 0.058 0.000 2.593 168 S HA 0.544 4.922 4.470 -0.153 0.000 0.217 168 S C 0.671 175.305 174.600 0.056 0.000 0.966 168 S CA 0.669 58.898 58.200 0.048 0.000 0.914 168 S CB 0.465 63.690 63.200 0.041 0.000 0.776 168 S HN 0.968 nan 8.310 nan 0.000 0.523 169 L N 1.934 123.211 121.223 0.090 0.000 2.295 169 L HA 0.621 4.869 4.340 -0.153 0.000 0.281 169 L C 0.702 177.616 176.870 0.074 0.000 1.018 169 L CA 0.017 54.901 54.840 0.074 0.000 0.841 169 L CB 1.572 43.693 42.059 0.103 0.000 1.218 169 L HN 0.187 nan 8.230 nan 0.000 0.424 170 S N 1.537 117.246 115.700 0.016 0.000 2.665 170 S HA 0.215 4.593 4.470 -0.153 0.000 0.240 170 S C 0.646 175.218 174.600 -0.046 0.000 1.081 170 S CA 0.514 58.718 58.200 0.007 0.000 0.887 170 S CB 0.158 63.360 63.200 0.003 0.000 0.805 170 S HN 0.707 nan 8.310 nan 0.000 0.486 171 S N -0.637 115.021 115.700 -0.069 0.000 2.690 171 S HA 0.641 5.019 4.470 -0.153 0.000 0.291 171 S C 1.046 175.560 174.600 -0.143 0.000 1.138 171 S CA 0.291 58.430 58.200 -0.103 0.000 1.013 171 S CB 0.886 64.041 63.200 -0.075 0.000 1.053 171 S HN 1.416 nan 8.310 nan 0.000 0.539 172 G N -0.308 108.391 108.800 -0.169 0.000 2.159 172 G HA2 -0.200 3.668 3.960 -0.153 0.000 0.256 172 G HA3 -0.200 3.668 3.960 -0.153 0.000 0.256 172 G C -0.098 174.655 174.900 -0.245 0.000 0.977 172 G CA 0.091 45.084 45.100 -0.178 0.000 0.652 172 G HN 1.207 nan 8.290 nan 0.000 0.531 173 V N 2.322 122.054 119.914 -0.304 0.000 2.394 173 V HA 0.536 4.564 4.120 -0.153 0.000 0.282 173 V C -0.056 175.783 176.094 -0.424 0.000 1.031 173 V CA -0.847 61.292 62.300 -0.267 0.000 0.881 173 V CB 1.511 33.263 31.823 -0.118 0.000 0.982 173 V HN 0.339 nan 8.190 nan 0.000 0.451 174 H N 2.576 121.573 119.070 -0.121 0.000 2.708 174 H HA 0.400 4.864 4.556 -0.154 0.000 0.320 174 H C -0.519 174.581 175.328 -0.379 0.000 0.991 174 H CA -0.343 55.511 56.048 -0.324 0.000 1.243 174 H CB 1.914 31.435 29.762 -0.402 0.000 1.446 174 H HN 0.523 nan 8.280 nan 0.000 0.502 175 T N 5.171 119.574 114.554 -0.252 0.000 2.772 175 T HA 0.305 4.563 4.350 -0.153 0.000 0.288 175 T C 0.178 174.765 174.700 -0.187 0.000 0.994 175 T CA -0.511 61.538 62.100 -0.085 0.000 0.951 175 T CB 0.193 69.081 68.868 0.033 0.000 0.933 175 T HN 0.192 nan 8.240 nan 0.000 0.447 176 F N 3.465 123.488 119.950 0.121 0.000 2.371 176 F HA 0.429 4.863 4.527 -0.155 0.000 0.329 176 F C -1.729 174.126 175.800 0.092 0.000 1.107 176 F CA -2.545 55.516 58.000 0.101 0.000 1.137 176 F CB 0.141 39.195 39.000 0.091 0.000 1.214 176 F HN 0.323 nan 8.300 nan 0.000 0.536 177 P HA 0.124 nan 4.420 nan 0.000 0.268 177 P C -0.829 176.590 177.300 0.198 0.000 1.205 177 P CA -0.277 62.928 63.100 0.174 0.000 0.771 177 P CB 0.423 32.212 31.700 0.148 0.000 0.858 178 A N 2.715 125.645 122.820 0.183 0.000 2.483 178 A HA 0.342 4.571 4.320 -0.153 0.000 0.238 178 A C -0.018 177.704 177.584 0.229 0.000 1.070 178 A CA 0.002 52.175 52.037 0.226 0.000 0.770 178 A CB 0.038 19.170 19.000 0.220 0.000 1.008 178 A HN 0.458 nan 8.150 nan 0.000 0.497 179 V N 3.121 123.159 119.914 0.207 0.000 2.769 179 V HA 0.579 4.607 4.120 -0.153 0.000 0.312 179 V C -0.951 175.174 176.094 0.052 0.000 1.061 179 V CA -0.862 61.520 62.300 0.136 0.000 0.931 179 V CB 1.812 33.679 31.823 0.074 0.000 1.010 179 V HN 0.917 nan 8.190 nan 0.000 0.433 180 L N 6.143 127.324 121.223 -0.071 0.000 2.315 180 L HA 0.434 4.682 4.340 -0.153 0.000 0.278 180 L C 0.404 177.144 176.870 -0.217 0.000 1.088 180 L CA 0.340 54.980 54.840 -0.334 0.000 0.899 180 L CB 0.906 42.711 42.059 -0.424 0.000 1.277 180 L HN 0.823 nan 8.230 nan 0.000 0.431 181 Q N 3.509 123.198 119.800 -0.184 0.000 2.513 181 Q HA 0.133 4.381 4.340 -0.153 0.000 0.227 181 Q C -0.356 175.558 176.000 -0.144 0.000 1.257 181 Q CA 0.252 55.981 55.803 -0.124 0.000 0.915 181 Q CB 0.102 28.795 28.738 -0.075 0.000 1.507 181 Q HN 0.734 nan 8.270 nan 0.000 0.543 182 S N 3.789 119.404 115.700 -0.142 0.000 3.978 182 S HA -0.134 4.244 4.470 -0.153 0.000 0.402 182 S C -0.293 174.213 174.600 -0.158 0.000 0.927 182 S CA 0.778 58.904 58.200 -0.124 0.000 1.197 182 S CB -1.125 62.023 63.200 -0.086 0.000 0.855 182 S HN 1.025 nan 8.310 nan 0.000 0.524 183 D N -1.751 118.522 120.400 -0.212 0.000 2.328 183 D HA -0.193 4.355 4.640 -0.153 0.000 0.167 183 D C 0.023 176.139 176.300 -0.306 0.000 1.205 183 D CA 2.116 55.955 54.000 -0.268 0.000 1.128 183 D CB -0.650 40.006 40.800 -0.238 0.000 1.157 183 D HN 0.640 nan 8.370 nan 0.000 0.468 184 L N 0.086 121.151 121.223 -0.265 0.000 2.334 184 L HA 0.536 4.784 4.340 -0.153 0.000 0.273 184 L C -0.093 176.556 176.870 -0.368 0.000 1.013 184 L CA -0.972 53.739 54.840 -0.214 0.000 0.816 184 L CB 1.128 43.130 42.059 -0.095 0.000 1.278 184 L HN -0.127 nan 8.230 nan 0.000 0.431 185 Y N 0.105 120.183 120.300 -0.371 0.000 2.403 185 Y HA 0.527 4.991 4.550 -0.143 0.000 0.323 185 Y C 0.303 175.854 175.900 -0.582 0.000 1.226 185 Y CA -0.316 57.433 58.100 -0.584 0.000 1.235 185 Y CB 2.038 39.899 38.460 -0.999 0.000 1.248 185 Y HN 0.400 nan 8.280 nan 0.000 0.489 186 T N 3.819 118.338 114.554 -0.059 0.000 2.956 186 T HA 0.643 4.901 4.350 -0.153 0.000 0.312 186 T C -1.523 173.319 174.700 0.236 0.000 1.151 186 T CA -0.721 61.461 62.100 0.138 0.000 1.024 186 T CB 1.299 70.222 68.868 0.092 0.000 1.140 186 T HN 0.482 nan 8.240 nan 0.000 0.473 187 L N -0.096 121.311 121.223 0.307 0.000 2.397 187 L HA 1.057 5.305 4.340 -0.153 0.000 0.251 187 L C -0.531 176.468 176.870 0.214 0.000 1.064 187 L CA -0.963 54.028 54.840 0.251 0.000 0.859 187 L CB 1.543 43.762 42.059 0.267 0.000 1.468 187 L HN 0.707 nan 8.230 nan 0.000 0.411 188 S N -0.921 114.927 115.700 0.246 0.000 2.618 188 S HA 0.913 5.291 4.470 -0.153 0.000 0.277 188 S C -0.806 174.036 174.600 0.405 0.000 1.138 188 S CA -0.387 57.968 58.200 0.258 0.000 0.844 188 S CB 1.425 64.735 63.200 0.183 0.000 1.127 188 S HN 1.154 nan 8.310 nan 0.000 0.474 189 S N 0.487 116.425 115.700 0.397 0.000 2.540 189 S HA 0.802 5.180 4.470 -0.153 0.000 0.275 189 S C -0.991 173.922 174.600 0.521 0.000 1.123 189 S CA -0.421 58.067 58.200 0.480 0.000 0.907 189 S CB 1.428 64.898 63.200 0.450 0.000 1.081 189 S HN 1.417 nan 8.310 nan 0.000 0.476 190 S N 2.041 117.980 115.700 0.398 0.000 2.532 190 S HA 0.877 5.255 4.470 -0.153 0.000 0.301 190 S C -0.628 173.867 174.600 -0.175 0.000 1.083 190 S CA -0.682 57.609 58.200 0.152 0.000 1.025 190 S CB 1.263 64.574 63.200 0.186 0.000 1.056 190 S HN 0.988 nan 8.310 nan 0.000 0.494 191 V N -0.036 119.550 119.914 -0.547 0.000 2.680 191 V HA 0.735 4.763 4.120 -0.153 0.000 0.309 191 V C -0.342 175.515 176.094 -0.395 0.000 1.052 191 V CA -0.693 61.213 62.300 -0.657 0.000 0.908 191 V CB 1.426 32.574 31.823 -1.126 0.000 1.001 191 V HN 0.946 nan 8.190 nan 0.000 0.431 192 T N 3.897 118.294 114.554 -0.263 0.000 2.772 192 T HA 0.701 4.960 4.350 -0.153 0.000 0.288 192 T C -0.076 174.529 174.700 -0.158 0.000 0.994 192 T CA -0.391 61.606 62.100 -0.172 0.000 0.951 192 T CB 1.305 70.124 68.868 -0.083 0.000 0.933 192 T HN 1.043 nan 8.240 nan 0.000 0.447 193 V N 0.596 120.427 119.914 -0.137 0.000 3.164 193 V HA 0.886 4.914 4.120 -0.153 0.000 0.313 193 V C 0.380 176.462 176.094 -0.020 0.000 1.188 193 V CA -1.276 60.977 62.300 -0.078 0.000 1.058 193 V CB 1.326 33.106 31.823 -0.072 0.000 1.110 193 V HN 0.827 nan 8.190 nan 0.000 0.453 194 T N -1.286 113.275 114.554 0.012 0.000 2.907 194 T HA 0.259 4.517 4.350 -0.153 0.000 0.298 194 T C 1.042 175.787 174.700 0.074 0.000 1.017 194 T CA 0.472 62.591 62.100 0.033 0.000 1.118 194 T CB 0.988 69.872 68.868 0.027 0.000 0.948 194 T HN 0.823 nan 8.240 nan 0.000 0.531 195 S N 2.042 117.786 115.700 0.074 0.000 2.419 195 S HA -0.140 4.238 4.470 -0.153 0.000 0.235 195 S C 2.290 176.941 174.600 0.085 0.000 1.019 195 S CA 1.340 59.602 58.200 0.103 0.000 0.982 195 S CB -0.567 62.679 63.200 0.078 0.000 0.789 195 S HN 0.996 nan 8.310 nan 0.000 0.490 196 S N 0.933 116.667 115.700 0.058 0.000 2.453 196 S HA -0.051 4.327 4.470 -0.153 0.000 0.231 196 S C 1.687 176.317 174.600 0.050 0.000 1.005 196 S CA 1.124 59.347 58.200 0.039 0.000 0.949 196 S CB -0.662 62.554 63.200 0.026 0.000 0.774 196 S HN 0.445 nan 8.310 nan 0.000 0.510 197 T N -0.115 114.489 114.554 0.082 0.000 2.809 197 T HA 0.074 4.332 4.350 -0.153 0.000 0.260 197 T C -0.031 174.773 174.700 0.173 0.000 1.039 197 T CA 0.810 62.975 62.100 0.109 0.000 1.141 197 T CB -0.179 68.754 68.868 0.108 0.000 0.869 197 T HN 0.673 nan 8.240 nan 0.000 0.437 198 W N 1.913 123.210 121.300 -0.004 0.000 2.785 198 W HA 0.443 5.011 4.660 -0.153 0.000 0.333 198 W C -2.548 173.974 176.519 0.005 0.000 1.062 198 W CA -2.315 55.032 57.345 0.002 0.000 1.233 198 W CB 1.692 31.150 29.460 -0.004 0.000 1.413 198 W HN -0.116 nan 8.180 nan 0.000 0.489 199 P HA -0.023 nan 4.420 nan 0.000 0.245 199 P C 1.135 178.139 177.300 -0.492 0.000 1.212 199 P CA 0.785 63.101 63.100 -1.307 0.000 0.774 199 P CB 0.367 31.290 31.700 -1.295 0.000 0.999 200 S N -0.945 114.613 115.700 -0.238 0.000 2.402 200 S HA -0.176 4.202 4.470 -0.153 0.000 0.233 200 S C 0.971 175.534 174.600 -0.061 0.000 1.030 200 S CA 1.275 59.408 58.200 -0.113 0.000 1.003 200 S CB -0.435 62.735 63.200 -0.050 0.000 0.813 200 S HN 0.401 nan 8.310 nan 0.000 0.477 201 Q N -0.182 119.608 119.800 -0.016 0.000 2.496 201 Q HA 0.512 4.760 4.340 -0.153 0.000 0.286 201 Q C -0.727 175.342 176.000 0.115 0.000 1.103 201 Q CA -0.521 55.310 55.803 0.047 0.000 0.813 201 Q CB 1.818 30.602 28.738 0.077 0.000 1.444 201 Q HN 0.156 nan 8.270 nan 0.000 0.443 202 S N 0.965 116.743 115.700 0.130 0.000 2.465 202 S HA 0.442 4.820 4.470 -0.153 0.000 0.279 202 S C -0.651 174.096 174.600 0.244 0.000 1.201 202 S CA -0.464 57.845 58.200 0.181 0.000 1.053 202 S CB -0.133 63.138 63.200 0.119 0.000 0.953 202 S HN 0.412 nan 8.310 nan 0.000 0.488 203 I N 4.674 125.457 120.570 0.355 0.000 2.355 203 I HA 0.327 4.405 4.170 -0.153 0.000 0.288 203 I C 0.235 176.543 176.117 0.318 0.000 0.999 203 I CA -0.424 61.061 61.300 0.309 0.000 1.163 203 I CB 1.979 40.100 38.000 0.202 0.000 1.316 203 I HN 0.633 nan 8.210 nan 0.000 0.454 204 T N 4.907 119.627 114.554 0.276 0.000 2.861 204 T HA 0.305 4.563 4.350 -0.153 0.000 0.287 204 T C -0.636 174.091 174.700 0.045 0.000 1.003 204 T CA -0.552 61.651 62.100 0.172 0.000 0.977 204 T CB 1.357 70.279 68.868 0.091 0.000 0.996 204 T HN 0.686 nan 8.240 nan 0.000 0.448 205 c N 5.325 123.806 118.600 -0.199 0.000 2.499 205 c HA 0.581 5.059 4.570 -0.153 0.000 0.386 205 c C 0.020 173.871 174.090 -0.397 0.000 1.293 205 c CA -0.428 55.482 56.329 -0.698 0.000 1.884 205 c CB -1.836 40.194 42.510 -0.801 0.000 2.509 205 c HN 0.966 nan 8.230 nan 0.000 0.566 206 N N 3.939 122.396 118.700 -0.406 0.000 2.407 206 N HA 0.596 5.244 4.740 -0.153 0.000 0.277 206 N C -1.390 173.971 175.510 -0.249 0.000 0.995 206 N CA -0.541 52.363 53.050 -0.243 0.000 0.903 206 N CB 1.804 40.194 38.487 -0.161 0.000 1.218 206 N HN 0.438 nan 8.380 nan 0.000 0.487 207 V N 1.153 120.945 119.914 -0.202 0.000 2.444 207 V HA 0.785 4.813 4.120 -0.153 0.000 0.294 207 V C -0.467 175.540 176.094 -0.145 0.000 1.022 207 V CA -0.812 61.371 62.300 -0.196 0.000 0.850 207 V CB 1.386 33.078 31.823 -0.218 0.000 0.992 207 V HN 0.797 nan 8.190 nan 0.000 0.426 208 A N 3.141 125.884 122.820 -0.129 0.000 2.303 208 A HA 0.639 4.867 4.320 -0.153 0.000 0.320 208 A C -0.526 177.019 177.584 -0.065 0.000 1.192 208 A CA -0.483 51.501 52.037 -0.088 0.000 0.821 208 A CB 0.550 19.502 19.000 -0.081 0.000 1.188 208 A HN 0.992 nan 8.150 nan 0.000 0.492 209 H N 4.932 123.902 119.070 -0.167 0.000 2.643 209 H HA 0.265 4.790 4.556 -0.051 0.000 0.259 209 H C -2.104 173.160 175.328 -0.107 0.000 1.298 209 H CA -2.069 53.877 56.048 -0.171 0.000 1.301 209 H CB 1.191 30.846 29.762 -0.177 0.000 1.422 209 H HN 0.385 nan 8.280 nan 0.000 0.521 210 P HA -0.211 nan 4.420 nan 0.000 0.215 210 P C 1.496 178.612 177.300 -0.305 0.000 1.163 210 P CA 2.075 65.048 63.100 -0.212 0.000 0.894 210 P CB 0.104 31.712 31.700 -0.154 0.000 0.791 211 A N -0.240 122.300 122.820 -0.466 0.000 2.042 211 A HA -0.223 4.005 4.320 -0.153 0.000 0.222 211 A C 2.081 179.461 177.584 -0.340 0.000 1.167 211 A CA 2.541 54.332 52.037 -0.409 0.000 0.649 211 A CB -1.401 17.336 19.000 -0.439 0.000 0.809 211 A HN 0.407 nan 8.150 nan 0.000 0.457 212 S N -3.030 112.407 115.700 -0.437 0.000 2.629 212 S HA 0.335 4.713 4.470 -0.153 0.000 0.236 212 S C 0.492 175.040 174.600 -0.087 0.000 1.010 212 S CA 0.742 58.853 58.200 -0.148 0.000 0.981 212 S CB -0.149 63.075 63.200 0.040 0.000 0.919 212 S HN 0.805 nan 8.310 nan 0.000 0.514 213 S N 1.502 117.127 115.700 -0.126 0.000 3.682 213 S HA -0.133 4.245 4.470 -0.153 0.000 0.354 213 S C 0.260 174.834 174.600 -0.044 0.000 1.034 213 S CA 0.990 59.144 58.200 -0.076 0.000 1.084 213 S CB -2.476 60.691 63.200 -0.054 0.000 0.903 213 S HN 1.188 nan 8.310 nan 0.000 0.470 214 T N -0.893 113.641 114.554 -0.034 0.000 2.855 214 T HA 0.686 4.944 4.350 -0.153 0.000 0.281 214 T C -0.772 173.910 174.700 -0.030 0.000 1.007 214 T CA -0.798 61.294 62.100 -0.013 0.000 1.009 214 T CB 1.614 70.494 68.868 0.021 0.000 0.983 214 T HN 0.256 nan 8.240 nan 0.000 0.455 215 K N 2.410 122.787 120.400 -0.038 0.000 2.397 215 K HA 0.690 4.918 4.320 -0.153 0.000 0.253 215 K C -1.444 175.122 176.600 -0.057 0.000 0.932 215 K CA -0.982 55.272 56.287 -0.054 0.000 0.795 215 K CB 2.643 35.113 32.500 -0.050 0.000 1.159 215 K HN 0.500 nan 8.250 nan 0.000 0.424 216 V N 2.303 122.169 119.914 -0.079 0.000 2.638 216 V HA 0.322 4.350 4.120 -0.153 0.000 0.306 216 V C -0.959 175.077 176.094 -0.095 0.000 1.052 216 V CA -0.965 61.284 62.300 -0.084 0.000 0.885 216 V CB 2.101 33.861 31.823 -0.106 0.000 0.999 216 V HN 0.728 nan 8.190 nan 0.000 0.424 217 D N 3.124 123.481 120.400 -0.072 0.000 2.362 217 D HA 0.621 5.169 4.640 -0.153 0.000 0.247 217 D C -0.643 175.625 176.300 -0.052 0.000 1.050 217 D CA -0.614 53.344 54.000 -0.069 0.000 0.839 217 D CB 2.661 43.438 40.800 -0.039 0.000 1.283 217 D HN 0.303 nan 8.370 nan 0.000 0.477 218 K N 1.236 121.602 120.400 -0.057 0.000 2.613 218 K HA 0.208 4.436 4.320 -0.153 0.000 0.248 218 K C -0.706 175.916 176.600 0.036 0.000 0.959 218 K CA -0.594 55.684 56.287 -0.014 0.000 0.855 218 K CB 1.820 34.298 32.500 -0.036 0.000 1.143 218 K HN 0.124 nan 8.250 nan 0.000 0.437 219 K N 4.286 124.735 120.400 0.080 0.000 2.322 219 K HA 0.260 4.488 4.320 -0.153 0.000 0.283 219 K C -0.230 176.487 176.600 0.195 0.000 1.042 219 K CA -0.540 55.833 56.287 0.143 0.000 0.958 219 K CB 0.515 33.093 32.500 0.131 0.000 0.984 219 K HN 0.423 nan 8.250 nan 0.000 0.473 220 I N 4.063 124.799 120.570 0.276 0.000 2.396 220 I HA 0.166 4.244 4.170 -0.153 0.000 0.289 220 I C 0.094 176.506 176.117 0.492 0.000 1.056 220 I CA 0.251 61.736 61.300 0.310 0.000 1.365 220 I CB 0.579 38.682 38.000 0.171 0.000 1.407 220 I HN 0.709 nan 8.210 nan 0.000 0.509 221 E N 7.046 127.484 120.200 0.396 0.000 2.256 221 E HA 0.432 4.690 4.350 -0.153 0.000 0.268 221 E C -2.389 174.403 176.600 0.320 0.000 0.877 221 E CA -1.841 54.764 56.400 0.341 0.000 0.757 221 E CB 2.176 31.983 29.700 0.178 0.000 1.183 221 E HN 0.322 nan 8.360 nan 0.000 0.418 222 P HA -0.063 nan 4.420 nan 0.000 0.264 222 P C -0.521 176.865 177.300 0.142 0.000 1.179 222 P CA 0.431 63.650 63.100 0.198 0.000 0.763 222 P CB 0.487 32.180 31.700 -0.013 0.000 0.806 223 R N 1.050 121.636 120.500 0.143 0.000 2.774 223 R HA 0.459 4.707 4.340 -0.153 0.000 0.269 223 R C 1.121 177.459 176.300 0.063 0.000 1.068 223 R CA 0.057 56.215 56.100 0.096 0.000 1.180 223 R CB 0.179 30.532 30.300 0.087 0.000 1.077 223 R HN 0.597 nan 8.270 nan 0.000 0.513 224 G N 0.497 109.326 108.800 0.048 0.000 2.613 224 G HA2 0.269 4.137 3.960 -0.153 0.000 0.303 224 G HA3 0.269 4.137 3.960 -0.153 0.000 0.303 224 G C -1.651 173.267 174.900 0.029 0.000 1.312 224 G CA -0.999 44.121 45.100 0.033 0.000 1.036 224 G HN 0.438 nan 8.290 nan 0.000 0.513 225 P HA 0.095 nan 4.420 nan 0.000 0.225 225 P C 0.601 177.911 177.300 0.017 0.000 1.156 225 P CA 0.814 63.925 63.100 0.018 0.000 0.787 225 P CB 0.335 32.043 31.700 0.014 0.000 0.802 226 T N 0.000 114.564 114.554 0.017 0.000 3.816 226 T HA 0.000 4.258 4.350 -0.153 0.000 0.228 226 T CA 0.000 62.109 62.100 0.015 0.000 1.349 226 T CB 0.000 68.876 68.868 0.013 0.000 0.612 226 T HN 0.000 nan 8.240 nan 0.000 0.658