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 1uqs_1_A DATA FIRST_RESID 3 DATA SEQUENCE AFQGPTSFHV IQTSSFTNST WAQTQGSGWL DDLQIHGWDS DSGTAIFLKP DATA SEQUENCE WSKGNFSDKE VAELEEIFRV YIFGFAREVQ DFAGDFQMKY PFEIQGIAGc DATA SEQUENCE ELHSGGAIVS FLRGALGGLD FLSVKNAScV PSPEGGSRAQ KFcALIIQYQ DATA SEQUENCE GIMETVRILL YETcPRYLLG VLNAGKADLQ RQVKPEAWLS SGPSPGPGRL DATA SEQUENCE QLVcHVSGFY PKPVWVMWMR GEQEQQGTQL GDILPNANWT WYLRATLDVA DATA SEQUENCE DGEAAGLScR VKHSSLEGQD IILYWGPGSG G 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.630 177.584 0.077 0.000 1.274 3 A CA 0.000 52.081 52.037 0.074 0.000 0.836 3 A CB 0.000 19.107 19.000 0.179 0.000 0.831 4 F N 1.607 121.570 119.950 0.022 0.000 2.805 4 F HA 0.528 5.056 4.527 0.002 0.000 0.301 4 F C 0.464 176.283 175.800 0.032 0.000 1.196 4 F CA 0.986 59.000 58.000 0.022 0.000 1.439 4 F CB -0.934 38.076 39.000 0.017 0.000 1.117 4 F HN 0.433 nan 8.300 nan 0.000 0.581 5 Q N 0.684 120.234 119.800 -0.417 0.000 2.344 5 Q HA 0.115 4.457 4.340 0.002 0.000 0.320 5 Q C 0.119 175.887 176.000 -0.386 0.000 1.238 5 Q CA 0.642 56.264 55.803 -0.301 0.000 0.798 5 Q CB -1.285 27.406 28.738 -0.077 0.000 0.929 5 Q HN 1.094 nan 8.270 nan 0.000 0.314 6 G N 1.596 110.175 108.800 -0.369 0.000 2.320 6 G HA2 0.208 4.169 3.960 0.002 0.000 0.274 6 G HA3 0.208 4.169 3.960 0.002 0.000 0.274 6 G C -2.923 171.850 174.900 -0.212 0.000 1.324 6 G CA -0.645 44.328 45.100 -0.213 0.000 0.957 6 G HN 0.277 nan 8.290 nan 0.000 0.481 7 P HA 0.422 nan 4.420 nan 0.000 0.272 7 P C 0.279 177.609 177.300 0.051 0.000 1.248 7 P CA 0.671 63.792 63.100 0.036 0.000 0.799 7 P CB 0.544 32.334 31.700 0.150 0.000 0.997 8 T N -2.595 112.026 114.554 0.111 0.000 3.252 8 T HA 0.207 4.559 4.350 0.002 0.000 0.295 8 T C -0.311 174.497 174.700 0.181 0.000 0.897 8 T CA -0.012 62.176 62.100 0.147 0.000 0.905 8 T CB -0.105 68.796 68.868 0.054 0.000 1.202 8 T HN 0.623 nan 8.240 nan 0.000 0.592 9 S N 0.786 116.607 115.700 0.202 0.000 2.567 9 S HA 0.783 5.254 4.470 0.002 0.000 0.270 9 S C -1.778 172.982 174.600 0.266 0.000 1.152 9 S CA -0.949 57.406 58.200 0.258 0.000 0.835 9 S CB 2.031 65.416 63.200 0.309 0.000 1.115 9 S HN 0.199 nan 8.310 nan 0.000 0.459 10 F N 2.813 122.851 119.950 0.146 0.000 2.565 10 F HA 0.840 5.369 4.527 0.003 0.000 0.313 10 F C -0.537 175.356 175.800 0.154 0.000 1.091 10 F CA -0.253 57.823 58.000 0.126 0.000 0.915 10 F CB 1.741 40.895 39.000 0.257 0.000 1.208 10 F HN 1.028 nan 8.300 nan 0.000 0.453 11 H N 3.478 122.014 119.070 -0.890 0.000 3.037 11 H HA 0.654 5.212 4.556 0.003 0.000 0.336 11 H C -1.760 173.187 175.328 -0.635 0.000 1.323 11 H CA -1.247 54.459 56.048 -0.569 0.000 1.159 11 H CB 1.104 30.867 29.762 0.002 0.000 1.882 11 H HN 0.680 nan 8.280 nan 0.000 0.535 12 V N 0.019 119.861 119.914 -0.120 0.000 3.096 12 V HA 0.713 4.835 4.120 0.002 0.000 0.319 12 V C -0.391 175.689 176.094 -0.024 0.000 1.082 12 V CA -0.856 61.389 62.300 -0.092 0.000 1.022 12 V CB 1.540 33.206 31.823 -0.263 0.000 1.103 12 V HN 0.627 nan 8.190 nan 0.000 0.455 13 I N 1.009 121.566 120.570 -0.022 0.000 2.802 13 I HA 0.585 4.756 4.170 0.002 0.000 0.298 13 I C -0.767 175.294 176.117 -0.093 0.000 1.176 13 I CA -0.294 60.962 61.300 -0.073 0.000 1.025 13 I CB 2.121 40.081 38.000 -0.067 0.000 1.243 13 I HN 1.046 nan 8.210 nan 0.000 0.424 14 Q N 4.472 124.200 119.800 -0.120 0.000 2.263 14 Q HA 0.579 4.920 4.340 0.002 0.000 0.266 14 Q C -1.905 174.033 176.000 -0.104 0.000 1.002 14 Q CA -0.509 55.215 55.803 -0.132 0.000 0.790 14 Q CB 1.759 30.387 28.738 -0.183 0.000 1.272 14 Q HN 0.655 nan 8.270 nan 0.000 0.435 15 T N 2.846 117.357 114.554 -0.071 0.000 2.893 15 T HA 0.373 4.725 4.350 0.002 0.000 0.324 15 T C -0.818 173.856 174.700 -0.043 0.000 1.082 15 T CA -0.392 61.681 62.100 -0.045 0.000 0.983 15 T CB 1.076 69.925 68.868 -0.032 0.000 1.005 15 T HN 0.432 nan 8.240 nan 0.000 0.475 16 S N 2.835 118.534 115.700 -0.002 0.000 2.438 16 S HA 0.478 4.949 4.470 0.002 0.000 0.316 16 S C 0.139 174.696 174.600 -0.071 0.000 1.084 16 S CA -0.801 57.376 58.200 -0.040 0.000 1.107 16 S CB 0.759 64.069 63.200 0.183 0.000 0.981 16 S HN 0.636 nan 8.310 nan 0.000 0.466 17 S N 2.993 118.531 115.700 -0.270 0.000 2.462 17 S HA 0.568 5.040 4.470 0.002 0.000 0.294 17 S C -0.812 173.463 174.600 -0.542 0.000 1.144 17 S CA -0.640 57.415 58.200 -0.242 0.000 1.088 17 S CB 0.263 63.352 63.200 -0.185 0.000 1.009 17 S HN 0.535 nan 8.310 nan 0.000 0.484 18 F N 1.562 121.264 119.950 -0.415 0.000 2.325 18 F HA 0.323 4.850 4.527 -0.000 0.000 0.369 18 F C 1.547 177.057 175.800 -0.484 0.000 1.095 18 F CA -0.766 56.919 58.000 -0.526 0.000 1.082 18 F CB 0.923 39.335 39.000 -0.980 0.000 1.289 18 F HN 0.529 nan 8.300 nan 0.000 0.462 19 T N 1.490 115.748 114.554 -0.493 0.000 2.904 19 T HA -0.039 4.312 4.350 0.002 0.000 0.267 19 T C 0.230 174.688 174.700 -0.402 0.000 1.059 19 T CA 1.213 62.933 62.100 -0.634 0.000 1.137 19 T CB -0.403 67.545 68.868 -1.533 0.000 0.879 19 T HN 0.720 nan 8.240 nan 0.000 0.467 20 N N -1.572 116.867 118.700 -0.434 0.000 3.951 20 N HA 0.064 4.806 4.740 0.002 0.000 0.222 20 N C 0.779 175.775 175.510 -0.857 0.000 1.352 20 N CA 0.188 52.659 53.050 -0.965 0.000 0.852 20 N CB 0.248 38.457 38.487 -0.463 0.000 1.444 20 N HN -0.109 nan 8.380 nan 0.000 0.473 21 S N -0.864 114.159 115.700 -1.128 0.000 2.441 21 S HA -0.337 4.134 4.470 0.002 0.000 0.249 21 S C 1.176 175.741 174.600 -0.057 0.000 1.097 21 S CA 2.327 60.339 58.200 -0.313 0.000 1.080 21 S CB -1.440 61.663 63.200 -0.161 0.000 0.914 21 S HN 1.235 nan 8.310 nan 0.000 0.464 22 T N -5.519 109.009 114.554 -0.044 0.000 3.145 22 T HA 0.293 4.644 4.350 0.002 0.000 0.281 22 T C -0.503 174.265 174.700 0.114 0.000 1.003 22 T CA -0.503 61.618 62.100 0.035 0.000 0.901 22 T CB -0.072 68.805 68.868 0.016 0.000 1.112 22 T HN 0.515 nan 8.240 nan 0.000 0.535 23 W N 2.743 123.966 121.300 -0.130 0.000 2.391 23 W HA 0.789 5.452 4.660 0.006 0.000 0.312 23 W C -1.503 174.909 176.519 -0.178 0.000 1.003 23 W CA -2.063 55.202 57.345 -0.133 0.000 1.375 23 W CB 0.597 29.978 29.460 -0.132 0.000 1.253 23 W HN 0.241 nan 8.180 nan 0.000 0.416 24 A N 4.955 127.876 122.820 0.167 0.000 2.414 24 A HA 0.694 5.016 4.320 0.002 0.000 0.306 24 A C -1.417 176.098 177.584 -0.115 0.000 1.054 24 A CA -0.665 51.212 52.037 -0.267 0.000 0.724 24 A CB 2.021 20.686 19.000 -0.557 0.000 1.267 24 A HN 0.538 nan 8.150 nan 0.000 0.418 25 Q N 1.266 120.932 119.800 -0.223 0.000 2.310 25 Q HA 0.584 4.926 4.340 0.002 0.000 0.270 25 Q C -1.219 174.690 176.000 -0.151 0.000 1.025 25 Q CA -0.338 55.418 55.803 -0.078 0.000 0.772 25 Q CB 1.864 30.622 28.738 0.033 0.000 1.253 25 Q HN 0.777 nan 8.270 nan 0.000 0.450 26 T N 2.766 117.271 114.554 -0.081 0.000 2.829 26 T HA 0.408 4.759 4.350 0.002 0.000 0.280 26 T C -1.057 173.638 174.700 -0.008 0.000 0.999 26 T CA -0.331 61.724 62.100 -0.075 0.000 0.983 26 T CB 1.548 70.362 68.868 -0.090 0.000 0.968 26 T HN 0.703 nan 8.240 nan 0.000 0.446 27 Q N 2.518 122.309 119.800 -0.014 0.000 2.357 27 Q HA 0.599 4.940 4.340 0.002 0.000 0.266 27 Q C -0.149 175.861 176.000 0.016 0.000 1.021 27 Q CA -0.862 54.964 55.803 0.039 0.000 0.784 27 Q CB 1.836 30.600 28.738 0.043 0.000 1.243 27 Q HN 0.924 nan 8.270 nan 0.000 0.465 28 G N 0.862 109.685 108.800 0.038 0.000 2.473 28 G HA2 0.738 4.700 3.960 0.002 0.000 0.321 28 G HA3 0.738 4.700 3.960 0.002 0.000 0.321 28 G C -0.917 174.066 174.900 0.138 0.000 1.200 28 G CA -0.475 44.613 45.100 -0.020 0.000 0.963 28 G HN 0.553 nan 8.290 nan 0.000 0.483 29 S N -0.986 114.807 115.700 0.156 0.000 2.567 29 S HA 0.789 5.261 4.470 0.002 0.000 0.270 29 S C -0.489 174.264 174.600 0.254 0.000 1.152 29 S CA -0.402 57.945 58.200 0.245 0.000 0.835 29 S CB 1.580 65.024 63.200 0.406 0.000 1.115 29 S HN 1.536 nan 8.310 nan 0.000 0.459 30 G N 0.279 109.103 108.800 0.040 0.000 2.470 30 G HA2 0.652 4.613 3.960 0.002 0.000 0.320 30 G HA3 0.652 4.613 3.960 0.002 0.000 0.320 30 G C -1.495 173.268 174.900 -0.229 0.000 1.245 30 G CA -0.761 44.368 45.100 0.048 0.000 0.935 30 G HN 0.540 nan 8.290 nan 0.000 0.476 31 W N 0.665 121.844 121.300 -0.202 0.000 2.967 31 W HA 0.751 5.413 4.660 0.003 0.000 0.342 31 W C -0.965 175.471 176.519 -0.138 0.000 1.162 31 W CA -1.030 56.235 57.345 -0.134 0.000 1.085 31 W CB 1.725 31.077 29.460 -0.180 0.000 1.460 31 W HN 0.275 nan 8.180 nan 0.000 0.584 32 L N 3.079 124.439 121.223 0.228 0.000 2.563 32 L HA 0.278 4.619 4.340 0.002 0.000 0.259 32 L C -0.002 176.954 176.870 0.143 0.000 1.034 32 L CA -0.375 54.592 54.840 0.211 0.000 0.899 32 L CB -0.083 42.180 42.059 0.340 0.000 1.159 32 L HN 0.516 nan 8.230 nan 0.000 0.456 33 D N 0.971 121.411 120.400 0.066 0.000 3.996 33 D HA -0.305 4.336 4.640 0.002 0.000 0.140 33 D C 0.570 176.970 176.300 0.166 0.000 0.829 33 D CA 2.153 56.200 54.000 0.079 0.000 1.111 33 D CB -0.129 40.691 40.800 0.033 0.000 0.516 33 D HN 0.554 nan 8.370 nan 0.000 0.517 34 D N 0.260 120.760 120.400 0.167 0.000 2.301 34 D HA 0.101 4.743 4.640 0.002 0.000 0.206 34 D C 0.441 176.982 176.300 0.403 0.000 0.979 34 D CA 0.024 54.207 54.000 0.306 0.000 0.874 34 D CB 0.029 41.053 40.800 0.374 0.000 0.968 34 D HN 0.157 nan 8.370 nan 0.000 0.510 35 L N 2.278 123.537 121.223 0.059 0.000 2.600 35 L HA 0.115 4.456 4.340 0.002 0.000 0.278 35 L C 0.667 177.613 176.870 0.127 0.000 1.139 35 L CA 0.279 54.994 54.840 -0.209 0.000 0.933 35 L CB -1.076 40.465 42.059 -0.863 0.000 1.266 35 L HN 0.164 nan 8.230 nan 0.000 0.471 36 Q N 4.333 124.060 119.800 -0.121 0.000 2.296 36 Q HA 0.174 4.515 4.340 0.002 0.000 0.262 36 Q C 0.893 176.736 176.000 -0.262 0.000 0.981 36 Q CA -0.091 55.187 55.803 -0.875 0.000 0.905 36 Q CB 0.907 28.657 28.738 -1.648 0.000 1.186 36 Q HN 0.759 nan 8.270 nan 0.000 0.399 37 I N 0.791 121.238 120.570 -0.206 0.000 4.181 37 I HA 0.281 4.453 4.170 0.002 0.000 0.331 37 I C -0.260 175.639 176.117 -0.364 0.000 1.312 37 I CA -0.272 60.916 61.300 -0.186 0.000 1.146 37 I CB 0.476 38.439 38.000 -0.063 0.000 1.074 37 I HN 0.487 nan 8.210 nan 0.000 0.402 38 H N 1.853 120.816 119.070 -0.179 0.000 2.589 38 H HA 0.650 5.208 4.556 0.002 0.000 0.351 38 H C -0.541 174.669 175.328 -0.197 0.000 1.074 38 H CA -0.373 55.585 56.048 -0.151 0.000 1.203 38 H CB 2.472 32.240 29.762 0.011 0.000 1.558 38 H HN 0.266 nan 8.280 nan 0.000 0.522 39 G N 1.463 110.207 108.800 -0.093 0.000 2.453 39 G HA2 0.278 4.239 3.960 0.002 0.000 0.323 39 G HA3 0.278 4.239 3.960 0.002 0.000 0.323 39 G C -1.549 173.363 174.900 0.020 0.000 1.198 39 G CA -0.656 44.416 45.100 -0.047 0.000 0.959 39 G HN 0.546 nan 8.290 nan 0.000 0.482 40 W N 3.133 124.382 121.300 -0.086 0.000 2.424 40 W HA 0.382 5.043 4.660 0.002 0.000 0.318 40 W C -1.273 175.217 176.519 -0.049 0.000 1.016 40 W CA -0.881 56.420 57.345 -0.074 0.000 1.268 40 W CB 1.508 30.933 29.460 -0.059 0.000 1.297 40 W HN 0.596 nan 8.180 nan 0.000 0.428 41 D N 3.569 123.680 120.400 -0.482 0.000 2.339 41 D HA 0.063 4.705 4.640 0.002 0.000 0.256 41 D C 0.939 177.039 176.300 -0.333 0.000 1.214 41 D CA 0.537 54.357 54.000 -0.300 0.000 0.877 41 D CB 1.719 42.345 40.800 -0.290 0.000 1.111 41 D HN 0.198 nan 8.370 nan 0.000 0.478 42 S N 3.149 118.847 115.700 -0.003 0.000 2.406 42 S HA -0.204 4.267 4.470 0.002 0.000 0.211 42 S C 1.392 176.059 174.600 0.111 0.000 1.045 42 S CA 1.425 59.730 58.200 0.175 0.000 1.058 42 S CB -0.363 62.956 63.200 0.198 0.000 1.044 42 S HN 0.809 nan 8.310 nan 0.000 0.413 43 D N 0.976 121.414 120.400 0.062 0.000 2.292 43 D HA -0.108 4.534 4.640 0.002 0.000 0.205 43 D C 1.798 178.114 176.300 0.026 0.000 0.994 43 D CA 1.524 55.552 54.000 0.047 0.000 0.897 43 D CB -0.759 40.051 40.800 0.017 0.000 0.907 43 D HN 0.328 nan 8.370 nan 0.000 0.467 44 S N -1.081 114.606 115.700 -0.022 0.000 2.315 44 S HA 0.313 4.784 4.470 0.002 0.000 0.211 44 S C 1.773 176.357 174.600 -0.026 0.000 1.029 44 S CA 1.620 59.789 58.200 -0.052 0.000 0.956 44 S CB -0.233 62.896 63.200 -0.119 0.000 0.918 44 S HN 0.697 nan 8.310 nan 0.000 0.470 45 G N -0.250 108.488 108.800 -0.104 0.000 2.273 45 G HA2 -0.083 3.878 3.960 0.002 0.000 0.162 45 G HA3 -0.083 3.878 3.960 0.002 0.000 0.162 45 G C 0.406 175.094 174.900 -0.353 0.000 1.006 45 G CA 0.379 45.492 45.100 0.023 0.000 0.704 45 G HN 0.663 nan 8.290 nan 0.000 0.487 46 T N 0.466 114.670 114.554 -0.583 0.000 4.536 46 T HA 0.774 5.126 4.350 0.002 0.000 0.337 46 T C 0.869 174.900 174.700 -1.115 0.000 1.148 46 T CA 0.911 62.653 62.100 -0.596 0.000 0.923 46 T CB 0.482 69.150 68.868 -0.334 0.000 1.977 46 T HN 1.604 nan 8.240 nan 0.000 0.477 47 A N -0.525 121.901 122.820 -0.656 0.000 2.568 47 A HA 0.707 5.028 4.320 0.002 0.000 0.291 47 A C -1.987 175.304 177.584 -0.488 0.000 1.159 47 A CA -0.736 50.937 52.037 -0.606 0.000 0.679 47 A CB 1.202 19.909 19.000 -0.489 0.000 1.285 47 A HN 0.525 nan 8.150 nan 0.000 0.428 48 I N 0.782 121.027 120.570 -0.542 0.000 2.560 48 I HA 0.292 4.464 4.170 0.002 0.000 0.283 48 I C -1.623 174.185 176.117 -0.515 0.000 1.115 48 I CA 0.019 61.085 61.300 -0.390 0.000 1.066 48 I CB 0.768 38.625 38.000 -0.239 0.000 1.221 48 I HN 0.497 nan 8.210 nan 0.000 0.450 49 F N 5.559 125.436 119.950 -0.122 0.000 2.424 49 F HA 0.331 4.860 4.527 0.003 0.000 0.356 49 F C 1.378 177.019 175.800 -0.266 0.000 1.110 49 F CA -0.412 57.453 58.000 -0.225 0.000 1.161 49 F CB 0.915 39.807 39.000 -0.181 0.000 1.115 49 F HN 0.316 nan 8.300 nan 0.000 0.507 50 L N 3.136 124.214 121.223 -0.242 0.000 2.653 50 L HA 0.271 4.612 4.340 0.002 0.000 0.231 50 L C 0.068 176.704 176.870 -0.390 0.000 1.153 50 L CA 0.182 54.854 54.840 -0.279 0.000 0.933 50 L CB -0.572 41.316 42.059 -0.286 0.000 1.175 50 L HN 0.434 nan 8.230 nan 0.000 0.473 51 K N -0.714 119.411 120.400 -0.458 0.000 2.562 51 K HA 0.327 4.648 4.320 0.002 0.000 0.267 51 K C -2.219 174.084 176.600 -0.496 0.000 0.938 51 K CA -1.504 54.381 56.287 -0.670 0.000 0.840 51 K CB 2.217 33.823 32.500 -1.490 0.000 1.390 51 K HN -0.445 nan 8.250 nan 0.000 0.428 52 P HA -0.145 nan 4.420 nan 0.000 0.214 52 P C 0.752 177.989 177.300 -0.105 0.000 1.163 52 P CA 1.399 64.426 63.100 -0.122 0.000 0.889 52 P CB -0.059 31.656 31.700 0.024 0.000 0.790 53 W N -1.060 120.226 121.300 -0.023 0.000 3.392 53 W HA 0.244 4.905 4.660 0.002 0.000 0.277 53 W C 0.720 177.252 176.519 0.021 0.000 1.323 53 W CA -0.115 57.227 57.345 -0.004 0.000 1.616 53 W CB -1.821 27.645 29.460 0.009 0.000 1.056 53 W HN -0.097 nan 8.180 nan 0.000 0.745 54 S N 1.223 116.754 115.700 -0.282 0.000 2.348 54 S HA -0.126 4.345 4.470 0.002 0.000 0.221 54 S C 1.323 176.006 174.600 0.139 0.000 1.033 54 S CA 1.011 59.083 58.200 -0.212 0.000 1.010 54 S CB -0.060 63.050 63.200 -0.151 0.000 0.891 54 S HN 0.209 nan 8.310 nan 0.000 0.442 55 K N 0.669 121.107 120.400 0.064 0.000 2.234 55 K HA 0.324 4.645 4.320 0.002 0.000 0.251 55 K C 0.176 176.901 176.600 0.208 0.000 1.011 55 K CA 0.277 56.659 56.287 0.157 0.000 0.889 55 K CB 0.090 32.531 32.500 -0.099 0.000 1.011 55 K HN 0.321 nan 8.250 nan 0.000 0.505 56 G N 1.828 110.767 108.800 0.232 0.000 3.113 56 G HA2 0.083 4.044 3.960 0.002 0.000 0.301 56 G HA3 0.083 4.044 3.960 0.002 0.000 0.301 56 G C 0.156 175.171 174.900 0.190 0.000 1.606 56 G CA -0.556 44.558 45.100 0.024 0.000 1.060 56 G HN 0.786 nan 8.290 nan 0.000 0.540 57 N N 1.177 119.988 118.700 0.186 0.000 2.678 57 N HA -0.254 4.487 4.740 0.002 0.000 0.250 57 N C -0.847 174.839 175.510 0.293 0.000 1.136 57 N CA 1.172 54.333 53.050 0.185 0.000 0.757 57 N CB -1.883 36.683 38.487 0.132 0.000 1.135 57 N HN 0.425 nan 8.380 nan 0.000 0.565 58 F N 0.857 120.855 119.950 0.081 0.000 2.440 58 F HA 0.454 4.982 4.527 0.003 0.000 0.328 58 F C 1.165 176.996 175.800 0.052 0.000 1.070 58 F CA -0.688 57.373 58.000 0.102 0.000 1.011 58 F CB 1.455 40.576 39.000 0.203 0.000 1.226 58 F HN -0.036 nan 8.300 nan 0.000 0.491 59 S N 0.794 116.573 115.700 0.131 0.000 2.578 59 S HA 0.042 4.513 4.470 0.002 0.000 0.283 59 S C 0.575 175.218 174.600 0.071 0.000 1.195 59 S CA -0.841 57.398 58.200 0.065 0.000 1.050 59 S CB 1.458 64.661 63.200 0.006 0.000 1.012 59 S HN 0.685 nan 8.310 nan 0.000 0.511 60 D N 0.818 121.236 120.400 0.031 0.000 2.357 60 D HA -0.141 4.500 4.640 0.002 0.000 0.216 60 D C 1.372 177.697 176.300 0.041 0.000 0.973 60 D CA 1.075 55.086 54.000 0.018 0.000 0.912 60 D CB 0.154 40.953 40.800 -0.002 0.000 0.900 60 D HN 0.605 nan 8.370 nan 0.000 0.501 61 K N 0.073 120.496 120.400 0.039 0.000 2.168 61 K HA 0.027 4.349 4.320 0.002 0.000 0.201 61 K C 2.000 178.630 176.600 0.051 0.000 1.049 61 K CA 0.449 56.757 56.287 0.035 0.000 0.974 61 K CB 0.325 32.833 32.500 0.013 0.000 0.792 61 K HN -0.030 nan 8.250 nan 0.000 0.463 62 E N -0.074 120.162 120.200 0.061 0.000 2.086 62 E HA -0.092 4.260 4.350 0.002 0.000 0.190 62 E C 1.903 178.616 176.600 0.188 0.000 0.975 62 E CA 0.689 57.142 56.400 0.089 0.000 0.813 62 E CB 0.225 29.930 29.700 0.008 0.000 0.768 62 E HN 0.034 nan 8.360 nan 0.000 0.457 63 V N 1.788 121.842 119.914 0.233 0.000 2.215 63 V HA -0.342 3.779 4.120 0.002 0.000 0.246 63 V C 2.371 178.596 176.094 0.218 0.000 1.047 63 V CA 2.205 64.656 62.300 0.251 0.000 0.999 63 V CB -0.816 31.119 31.823 0.186 0.000 0.635 63 V HN 0.359 nan 8.190 nan 0.000 0.450 64 A N -1.403 121.522 122.820 0.174 0.000 2.148 64 A HA -0.284 4.038 4.320 0.002 0.000 0.222 64 A C 2.206 179.870 177.584 0.134 0.000 1.161 64 A CA 2.048 54.179 52.037 0.157 0.000 0.662 64 A CB -0.485 18.580 19.000 0.107 0.000 0.799 64 A HN 0.648 nan 8.150 nan 0.000 0.466 65 E N -0.572 119.698 120.200 0.116 0.000 2.051 65 E HA -0.089 4.262 4.350 0.002 0.000 0.189 65 E C 1.925 178.560 176.600 0.058 0.000 0.979 65 E CA 0.649 57.096 56.400 0.078 0.000 0.803 65 E CB -0.182 29.554 29.700 0.060 0.000 0.761 65 E HN 0.448 nan 8.360 nan 0.000 0.451 66 L N 1.749 123.008 121.223 0.059 0.000 1.990 66 L HA -0.214 4.127 4.340 0.002 0.000 0.213 66 L C 2.239 179.106 176.870 -0.006 0.000 1.072 66 L CA 1.610 56.406 54.840 -0.073 0.000 0.755 66 L CB -1.511 40.513 42.059 -0.059 0.000 0.889 66 L HN 0.213 nan 8.230 nan 0.000 0.432 67 E N -0.337 119.997 120.200 0.223 0.000 2.119 67 E HA -0.341 4.011 4.350 0.002 0.000 0.221 67 E C 2.049 178.860 176.600 0.353 0.000 1.062 67 E CA 2.199 58.836 56.400 0.394 0.000 0.894 67 E CB -0.069 29.818 29.700 0.311 0.000 0.785 67 E HN 0.371 nan 8.360 nan 0.000 0.472 68 E N 0.053 120.379 120.200 0.209 0.000 2.118 68 E HA -0.178 4.173 4.350 0.002 0.000 0.195 68 E C 1.927 178.620 176.600 0.155 0.000 0.992 68 E CA 0.702 57.211 56.400 0.182 0.000 0.804 68 E CB -0.121 29.649 29.700 0.117 0.000 0.741 68 E HN 0.251 nan 8.360 nan 0.000 0.458 69 I N 0.174 120.772 120.570 0.047 0.000 2.052 69 I HA -0.282 3.889 4.170 0.002 0.000 0.235 69 I C 2.032 178.206 176.117 0.094 0.000 1.046 69 I CA 1.417 62.696 61.300 -0.035 0.000 1.308 69 I CB -1.616 36.202 38.000 -0.305 0.000 1.031 69 I HN 0.059 nan 8.210 nan 0.000 0.395 70 F N 1.113 121.127 119.950 0.107 0.000 2.043 70 F HA -0.231 4.298 4.527 0.003 0.000 0.297 70 F C 2.880 178.686 175.800 0.011 0.000 1.118 70 F CA 1.746 59.747 58.000 0.002 0.000 1.202 70 F CB -1.329 37.543 39.000 -0.214 0.000 0.965 70 F HN 0.079 nan 8.300 nan 0.000 0.482 71 R N 0.641 121.394 120.500 0.422 0.000 2.115 71 R HA -0.222 4.119 4.340 0.002 0.000 0.239 71 R C 2.346 178.845 176.300 0.332 0.000 1.133 71 R CA 2.816 59.212 56.100 0.493 0.000 0.935 71 R CB -0.740 29.877 30.300 0.530 0.000 0.853 71 R HN 0.329 nan 8.270 nan 0.000 0.433 72 V N -1.070 119.018 119.914 0.291 0.000 2.343 72 V HA -0.231 3.891 4.120 0.002 0.000 0.247 72 V C 2.105 178.392 176.094 0.322 0.000 1.051 72 V CA 1.929 64.402 62.300 0.289 0.000 1.036 72 V CB -1.292 30.667 31.823 0.226 0.000 0.654 72 V HN 0.482 nan 8.190 nan 0.000 0.451 73 Y N 1.558 121.970 120.300 0.187 0.000 2.040 73 Y HA -0.273 4.279 4.550 0.003 0.000 0.275 73 Y C 2.248 178.270 175.900 0.203 0.000 1.171 73 Y CA 2.019 60.221 58.100 0.171 0.000 1.123 73 Y CB -0.722 37.819 38.460 0.135 0.000 0.963 73 Y HN 0.260 nan 8.280 nan 0.000 0.493 74 I N -0.686 119.743 120.570 -0.234 0.000 2.068 74 I HA -0.384 3.787 4.170 0.002 0.000 0.238 74 I C 2.417 178.519 176.117 -0.025 0.000 1.046 74 I CA 2.142 63.270 61.300 -0.287 0.000 1.306 74 I CB -0.763 37.146 38.000 -0.152 0.000 1.023 74 I HN 0.331 nan 8.210 nan 0.000 0.399 75 F N 1.644 121.605 119.950 0.017 0.000 2.115 75 F HA -0.230 4.299 4.527 0.003 0.000 0.300 75 F C 2.211 178.047 175.800 0.061 0.000 1.092 75 F CA 1.900 59.934 58.000 0.057 0.000 1.245 75 F CB -0.872 38.180 39.000 0.087 0.000 0.995 75 F HN 0.021 nan 8.300 nan 0.000 0.481 76 G N -0.657 108.191 108.800 0.080 0.000 2.414 76 G HA2 -0.311 3.651 3.960 0.002 0.000 0.215 76 G HA3 -0.311 3.651 3.960 0.002 0.000 0.215 76 G C 1.710 176.584 174.900 -0.043 0.000 1.188 76 G CA 0.632 45.744 45.100 0.020 0.000 0.783 76 G HN 0.477 nan 8.290 nan 0.000 0.537 77 F N 2.384 122.231 119.950 -0.173 0.000 2.085 77 F HA -0.218 4.310 4.527 0.001 0.000 0.299 77 F C 2.778 178.548 175.800 -0.050 0.000 1.096 77 F CA 2.035 59.936 58.000 -0.165 0.000 1.227 77 F CB -0.035 38.666 39.000 -0.498 0.000 0.983 77 F HN 0.243 nan 8.300 nan 0.000 0.482 78 A N 0.662 123.388 122.820 -0.158 0.000 1.854 78 A HA -0.140 4.181 4.320 0.002 0.000 0.214 78 A C 2.346 179.855 177.584 -0.126 0.000 1.192 78 A CA 1.270 53.264 52.037 -0.071 0.000 0.611 78 A CB -0.946 18.015 19.000 -0.065 0.000 0.832 78 A HN 0.392 nan 8.150 nan 0.000 0.442 79 R N 0.051 120.375 120.500 -0.294 0.000 2.140 79 R HA -0.239 4.102 4.340 0.002 0.000 0.250 79 R C 1.814 178.050 176.300 -0.108 0.000 1.150 79 R CA 2.436 58.367 56.100 -0.282 0.000 0.966 79 R CB -0.505 29.515 30.300 -0.467 0.000 0.869 79 R HN 0.519 nan 8.270 nan 0.000 0.445 80 E N -0.237 119.913 120.200 -0.082 0.000 2.008 80 E HA -0.071 4.280 4.350 0.002 0.000 0.191 80 E C 2.108 178.755 176.600 0.079 0.000 0.986 80 E CA 1.408 57.851 56.400 0.072 0.000 0.807 80 E CB -0.493 29.241 29.700 0.058 0.000 0.766 80 E HN 0.104 nan 8.360 nan 0.000 0.450 81 V N 1.741 121.540 119.914 -0.191 0.000 2.311 81 V HA -0.355 3.766 4.120 0.002 0.000 0.256 81 V C 2.275 178.319 176.094 -0.082 0.000 1.077 81 V CA 2.195 64.314 62.300 -0.302 0.000 1.067 81 V CB -0.651 30.750 31.823 -0.705 0.000 0.659 81 V HN 0.357 nan 8.190 nan 0.000 0.451 82 Q N -0.794 119.022 119.800 0.028 0.000 2.224 82 Q HA -0.171 4.170 4.340 0.002 0.000 0.203 82 Q C 1.901 177.940 176.000 0.064 0.000 0.970 82 Q CA 1.384 57.265 55.803 0.130 0.000 0.865 82 Q CB -0.347 28.474 28.738 0.138 0.000 0.922 82 Q HN 0.699 nan 8.270 nan 0.000 0.445 83 D N 0.383 120.770 120.400 -0.022 0.000 2.084 83 D HA -0.080 4.561 4.640 0.002 0.000 0.199 83 D C 1.517 177.682 176.300 -0.226 0.000 0.981 83 D CA 0.925 54.805 54.000 -0.200 0.000 0.841 83 D CB -0.454 40.079 40.800 -0.444 0.000 0.997 83 D HN 0.231 nan 8.370 nan 0.000 0.454 84 F N 1.417 121.371 119.950 0.007 0.000 2.771 84 F HA 0.140 4.668 4.527 0.001 0.000 0.299 84 F C 2.172 177.994 175.800 0.036 0.000 1.177 84 F CA 0.010 58.057 58.000 0.078 0.000 1.450 84 F CB -0.652 38.371 39.000 0.040 0.000 1.114 84 F HN -0.101 nan 8.300 nan 0.000 0.587 85 A N 0.857 123.733 122.820 0.095 0.000 1.892 85 A HA -0.155 4.167 4.320 0.002 0.000 0.218 85 A C 2.608 180.220 177.584 0.047 0.000 1.188 85 A CA 2.079 54.127 52.037 0.017 0.000 0.631 85 A CB -1.399 17.688 19.000 0.144 0.000 0.822 85 A HN 0.430 nan 8.150 nan 0.000 0.447 86 G N -0.734 108.126 108.800 0.099 0.000 2.396 86 G HA2 -0.174 3.787 3.960 0.002 0.000 0.214 86 G HA3 -0.174 3.787 3.960 0.002 0.000 0.214 86 G C 1.210 176.173 174.900 0.106 0.000 1.166 86 G CA 1.277 46.430 45.100 0.089 0.000 0.793 86 G HN 0.576 nan 8.290 nan 0.000 0.533 87 D N 0.476 120.973 120.400 0.162 0.000 2.137 87 D HA -0.186 4.456 4.640 0.002 0.000 0.189 87 D C 1.769 178.183 176.300 0.190 0.000 0.998 87 D CA 1.118 55.239 54.000 0.201 0.000 0.839 87 D CB -0.400 40.623 40.800 0.372 0.000 0.962 87 D HN 0.333 nan 8.370 nan 0.000 0.446 88 F N 0.179 120.152 119.950 0.040 0.000 2.802 88 F HA 0.105 4.632 4.527 0.001 0.000 0.302 88 F C 0.441 176.196 175.800 -0.076 0.000 1.211 88 F CA 0.062 58.056 58.000 -0.010 0.000 1.431 88 F CB -0.351 38.629 39.000 -0.034 0.000 1.114 88 F HN 0.012 nan 8.300 nan 0.000 0.567 89 Q N 0.135 119.988 119.800 0.088 0.000 2.443 89 Q HA -0.216 4.125 4.340 0.002 0.000 0.337 89 Q C -0.329 175.627 176.000 -0.074 0.000 1.401 89 Q CA 0.150 55.957 55.803 0.007 0.000 0.943 89 Q CB -1.462 27.277 28.738 0.002 0.000 1.177 89 Q HN 0.303 nan 8.270 nan 0.000 0.394 90 M N 0.978 120.474 119.600 -0.173 0.000 2.235 90 M HA 0.280 4.761 4.480 0.002 0.000 0.351 90 M C 0.366 176.512 176.300 -0.257 0.000 1.178 90 M CA 0.354 55.414 55.300 -0.399 0.000 1.143 90 M CB 0.813 32.919 32.600 -0.824 0.000 1.530 90 M HN 0.081 nan 8.290 nan 0.000 0.461 91 K N 2.537 122.828 120.400 -0.181 0.000 2.235 91 K HA 0.476 4.797 4.320 0.002 0.000 0.266 91 K C -1.317 175.350 176.600 0.112 0.000 0.980 91 K CA -0.420 55.862 56.287 -0.008 0.000 0.849 91 K CB 1.052 33.561 32.500 0.014 0.000 1.098 91 K HN 0.376 nan 8.250 nan 0.000 0.445 92 Y N 2.933 123.358 120.300 0.209 0.000 2.301 92 Y HA 0.219 4.768 4.550 -0.001 0.000 0.325 92 Y C -1.480 174.450 175.900 0.050 0.000 1.203 92 Y CA -1.498 56.686 58.100 0.139 0.000 1.255 92 Y CB 0.591 39.068 38.460 0.028 0.000 1.232 92 Y HN 0.490 nan 8.280 nan 0.000 0.501 93 P HA 0.353 nan 4.420 nan 0.000 0.292 93 P C -1.445 175.904 177.300 0.081 0.000 1.283 93 P CA -0.378 62.753 63.100 0.052 0.000 0.835 93 P CB 1.162 32.821 31.700 -0.068 0.000 1.017 94 F N -1.250 118.716 119.950 0.026 0.000 2.631 94 F HA 0.769 5.296 4.527 -0.000 0.000 0.328 94 F C -0.468 175.370 175.800 0.064 0.000 1.067 94 F CA -1.312 56.672 58.000 -0.027 0.000 0.969 94 F CB 1.816 40.726 39.000 -0.150 0.000 1.332 94 F HN 0.203 nan 8.300 nan 0.000 0.490 95 E N 1.487 121.844 120.200 0.262 0.000 2.263 95 E HA 0.433 4.785 4.350 0.002 0.000 0.268 95 E C -1.875 174.834 176.600 0.181 0.000 0.884 95 E CA -0.854 55.659 56.400 0.190 0.000 0.766 95 E CB 2.852 32.592 29.700 0.066 0.000 1.196 95 E HN 0.688 nan 8.360 nan 0.000 0.416 96 I N 3.081 123.786 120.570 0.225 0.000 2.433 96 I HA 0.356 4.527 4.170 0.002 0.000 0.292 96 I C -1.014 175.128 176.117 0.042 0.000 1.001 96 I CA -0.402 60.956 61.300 0.097 0.000 1.119 96 I CB 1.485 39.545 38.000 0.099 0.000 1.289 96 I HN 0.688 nan 8.210 nan 0.000 0.438 97 Q N 4.594 124.374 119.800 -0.034 0.000 2.241 97 Q HA 0.824 5.165 4.340 0.002 0.000 0.262 97 Q C -0.463 175.477 176.000 -0.100 0.000 1.014 97 Q CA -0.954 54.809 55.803 -0.067 0.000 0.885 97 Q CB 2.348 31.044 28.738 -0.070 0.000 1.311 97 Q HN 0.879 nan 8.270 nan 0.000 0.461 98 G N 0.492 109.221 108.800 -0.118 0.000 2.766 98 G HA2 0.566 4.527 3.960 0.002 0.000 0.297 98 G HA3 0.566 4.527 3.960 0.002 0.000 0.297 98 G C -2.057 172.767 174.900 -0.126 0.000 1.431 98 G CA -0.340 44.688 45.100 -0.118 0.000 1.042 98 G HN 0.446 nan 8.290 nan 0.000 0.542 99 I N 1.212 121.718 120.570 -0.107 0.000 2.569 99 I HA 0.887 5.059 4.170 0.002 0.000 0.290 99 I C -0.513 175.615 176.117 0.019 0.000 1.088 99 I CA -0.568 60.653 61.300 -0.131 0.000 1.047 99 I CB 2.009 39.865 38.000 -0.240 0.000 1.237 99 I HN 1.083 nan 8.210 nan 0.000 0.421 100 A N 4.682 127.534 122.820 0.054 0.000 2.540 100 A HA 0.962 5.283 4.320 0.002 0.000 0.297 100 A C -0.652 176.894 177.584 -0.063 0.000 1.056 100 A CA 0.142 52.217 52.037 0.064 0.000 0.700 100 A CB 1.206 20.187 19.000 -0.032 0.000 1.280 100 A HN 1.451 nan 8.150 nan 0.000 0.398 101 G N -0.763 107.700 108.800 -0.561 0.000 2.320 101 G HA2 0.627 4.588 3.960 0.002 0.000 0.296 101 G HA3 0.627 4.588 3.960 0.002 0.000 0.296 101 G C -0.490 173.752 174.900 -1.097 0.000 1.306 101 G CA 0.271 45.074 45.100 -0.494 0.000 0.836 101 G HN 2.199 nan 8.290 nan 0.000 0.517 102 c N -0.988 117.375 118.600 -0.395 0.000 2.822 102 c HA 1.042 5.613 4.570 0.002 0.000 0.341 102 c C -0.457 173.696 174.090 0.105 0.000 1.301 102 c CA -0.723 55.479 56.329 -0.212 0.000 1.706 102 c CB 1.177 43.682 42.510 -0.008 0.000 2.178 102 c HN 1.234 nan 8.230 nan 0.000 0.481 103 E N 0.616 120.945 120.200 0.215 0.000 2.372 103 E HA 0.621 4.972 4.350 0.002 0.000 0.279 103 E C -1.682 175.053 176.600 0.224 0.000 0.946 103 E CA -0.811 55.749 56.400 0.266 0.000 0.769 103 E CB 1.219 31.134 29.700 0.357 0.000 1.230 103 E HN 0.686 nan 8.360 nan 0.000 0.442 104 L N 1.444 122.769 121.223 0.171 0.000 2.456 104 L HA 0.415 4.756 4.340 0.002 0.000 0.257 104 L C -0.083 176.857 176.870 0.116 0.000 1.162 104 L CA -0.526 54.407 54.840 0.154 0.000 0.808 104 L CB 0.552 42.700 42.059 0.148 0.000 1.136 104 L HN 0.571 nan 8.230 nan 0.000 0.466 105 H N 0.948 120.090 119.070 0.121 0.000 3.287 105 H HA 0.066 4.624 4.556 0.002 0.000 0.330 105 H C 0.048 175.427 175.328 0.085 0.000 1.064 105 H CA 0.077 56.188 56.048 0.104 0.000 1.544 105 H CB 1.498 31.320 29.762 0.100 0.000 1.918 105 H HN 0.703 nan 8.280 nan 0.000 0.477 106 S N 1.410 117.246 115.700 0.227 0.000 3.419 106 S HA -0.265 4.206 4.470 0.002 0.000 0.350 106 S C 1.151 175.824 174.600 0.121 0.000 1.128 106 S CA 1.819 60.121 58.200 0.170 0.000 0.999 106 S CB -1.655 61.660 63.200 0.190 0.000 0.923 106 S HN 1.245 nan 8.310 nan 0.000 0.522 107 G N -0.362 108.504 108.800 0.110 0.000 4.003 107 G HA2 0.491 4.452 3.960 0.002 0.000 0.204 107 G HA3 0.491 4.452 3.960 0.002 0.000 0.204 107 G C 0.760 175.699 174.900 0.066 0.000 1.077 107 G CA 0.562 45.708 45.100 0.077 0.000 0.872 107 G HN 2.022 nan 8.290 nan 0.000 0.350 108 G N -0.341 108.508 108.800 0.081 0.000 4.154 108 G HA2 0.583 4.545 3.960 0.002 0.000 0.228 108 G HA3 0.583 4.545 3.960 0.002 0.000 0.228 108 G C -0.331 174.616 174.900 0.078 0.000 2.157 108 G CA 1.077 46.219 45.100 0.069 0.000 1.088 108 G HN 1.730 nan 8.290 nan 0.000 0.506 109 A N 0.700 123.585 122.820 0.107 0.000 2.335 109 A HA 0.821 5.142 4.320 0.002 0.000 0.304 109 A C -0.558 177.112 177.584 0.144 0.000 1.118 109 A CA -0.475 51.625 52.037 0.105 0.000 0.757 109 A CB 0.979 20.031 19.000 0.088 0.000 1.188 109 A HN 0.444 nan 8.150 nan 0.000 0.460 110 I N 3.573 124.224 120.570 0.135 0.000 2.306 110 I HA 0.274 4.445 4.170 0.002 0.000 0.288 110 I C -0.052 176.170 176.117 0.175 0.000 1.036 110 I CA -0.615 60.781 61.300 0.161 0.000 1.221 110 I CB 1.540 39.626 38.000 0.143 0.000 1.385 110 I HN 0.478 nan 8.210 nan 0.000 0.472 111 V N 6.936 126.975 119.914 0.208 0.000 2.439 111 V HA 0.586 4.708 4.120 0.002 0.000 0.282 111 V C 0.263 176.485 176.094 0.213 0.000 1.039 111 V CA 0.054 62.487 62.300 0.222 0.000 0.913 111 V CB 1.545 33.506 31.823 0.230 0.000 0.983 111 V HN 0.771 nan 8.190 nan 0.000 0.460 112 S N 6.299 122.093 115.700 0.157 0.000 2.767 112 S HA 0.980 5.452 4.470 0.002 0.000 0.300 112 S C -0.647 173.953 174.600 -0.001 0.000 1.123 112 S CA -0.590 57.554 58.200 -0.093 0.000 0.992 112 S CB 1.762 64.848 63.200 -0.189 0.000 1.138 112 S HN 1.647 nan 8.310 nan 0.000 0.550 113 F N -1.962 117.996 119.950 0.014 0.000 2.725 113 F HA 0.757 5.285 4.527 0.002 0.000 0.309 113 F C -1.768 174.010 175.800 -0.037 0.000 1.132 113 F CA -1.433 56.569 58.000 0.003 0.000 0.957 113 F CB 1.212 40.227 39.000 0.026 0.000 1.286 113 F HN 0.764 nan 8.300 nan 0.000 0.440 114 L N 2.773 124.136 121.223 0.233 0.000 2.580 114 L HA 0.643 4.985 4.340 0.002 0.000 0.266 114 L C -1.658 175.287 176.870 0.126 0.000 0.955 114 L CA -0.476 54.442 54.840 0.130 0.000 0.886 114 L CB 1.716 43.781 42.059 0.009 0.000 1.263 114 L HN 1.002 nan 8.230 nan 0.000 0.406 115 R N 3.798 124.356 120.500 0.096 0.000 2.502 115 R HA 0.672 5.013 4.340 0.002 0.000 0.298 115 R C -0.799 175.512 176.300 0.020 0.000 1.018 115 R CA -0.334 55.797 56.100 0.051 0.000 0.899 115 R CB 1.934 32.238 30.300 0.007 0.000 1.181 115 R HN 0.785 nan 8.270 nan 0.000 0.444 116 G N 1.674 110.506 108.800 0.053 0.000 2.461 116 G HA2 0.751 4.713 3.960 0.002 0.000 0.329 116 G HA3 0.751 4.713 3.960 0.002 0.000 0.329 116 G C -1.279 173.654 174.900 0.055 0.000 1.170 116 G CA -0.420 44.696 45.100 0.026 0.000 0.935 116 G HN 0.696 nan 8.290 nan 0.000 0.492 117 A N 0.103 122.914 122.820 -0.016 0.000 2.566 117 A HA 0.848 5.170 4.320 0.002 0.000 0.292 117 A C -1.472 176.050 177.584 -0.103 0.000 1.112 117 A CA -0.657 51.382 52.037 0.004 0.000 0.707 117 A CB 2.042 21.034 19.000 -0.013 0.000 1.302 117 A HN 1.185 nan 8.150 nan 0.000 0.409 118 L N 0.433 121.617 121.223 -0.065 0.000 2.513 118 L HA 0.584 4.926 4.340 0.002 0.000 0.261 118 L C 0.620 177.471 176.870 -0.033 0.000 0.945 118 L CA 0.866 55.624 54.840 -0.136 0.000 0.848 118 L CB 1.418 43.256 42.059 -0.368 0.000 1.334 118 L HN 1.957 nan 8.230 nan 0.000 0.407 119 G N 2.692 111.485 108.800 -0.012 0.000 2.225 119 G HA2 -0.160 3.802 3.960 0.002 0.000 0.267 119 G HA3 -0.160 3.802 3.960 0.002 0.000 0.267 119 G C 1.012 175.915 174.900 0.005 0.000 1.024 119 G CA 0.773 45.878 45.100 0.008 0.000 0.784 119 G HN 2.095 nan 8.290 nan 0.000 0.507 120 G N -1.993 106.807 108.800 -0.000 0.000 2.166 120 G HA2 -0.222 3.740 3.960 0.002 0.000 0.260 120 G HA3 -0.222 3.740 3.960 0.002 0.000 0.260 120 G C 0.320 175.216 174.900 -0.007 0.000 0.986 120 G CA 0.982 46.076 45.100 -0.009 0.000 0.683 120 G HN 1.420 nan 8.290 nan 0.000 0.527 121 L N -0.498 120.729 121.223 0.006 0.000 2.333 121 L HA 0.478 4.819 4.340 0.002 0.000 0.263 121 L C -0.105 176.792 176.870 0.044 0.000 1.014 121 L CA -1.373 53.477 54.840 0.017 0.000 0.820 121 L CB 1.335 43.407 42.059 0.023 0.000 1.352 121 L HN -0.111 nan 8.230 nan 0.000 0.421 122 D N 0.141 120.562 120.400 0.034 0.000 2.478 122 D HA 0.009 4.650 4.640 0.002 0.000 0.234 122 D C -0.003 176.373 176.300 0.126 0.000 1.154 122 D CA 0.804 54.835 54.000 0.051 0.000 0.874 122 D CB 1.063 41.870 40.800 0.012 0.000 1.198 122 D HN 0.416 nan 8.370 nan 0.000 0.455 123 F N 1.337 121.258 119.950 -0.048 0.000 2.764 123 F HA 0.193 4.721 4.527 0.002 0.000 0.342 123 F C -1.328 174.457 175.800 -0.025 0.000 0.873 123 F CA -0.142 57.826 58.000 -0.054 0.000 1.086 123 F CB 0.448 39.388 39.000 -0.100 0.000 0.937 123 F HN 0.269 nan 8.300 nan 0.000 0.623 124 L N 0.246 121.562 121.223 0.154 0.000 2.612 124 L HA 0.744 5.085 4.340 0.002 0.000 0.256 124 L C -1.370 175.564 176.870 0.107 0.000 0.949 124 L CA -1.024 53.873 54.840 0.096 0.000 0.867 124 L CB 1.577 43.778 42.059 0.236 0.000 1.417 124 L HN 0.024 nan 8.230 nan 0.000 0.414 125 S N 0.267 116.016 115.700 0.081 0.000 2.541 125 S HA 0.865 5.337 4.470 0.002 0.000 0.280 125 S C -0.833 173.823 174.600 0.093 0.000 1.112 125 S CA -0.833 57.414 58.200 0.079 0.000 0.925 125 S CB 1.838 65.069 63.200 0.051 0.000 1.067 125 S HN 0.730 nan 8.310 nan 0.000 0.479 126 V N 2.464 122.442 119.914 0.105 0.000 2.407 126 V HA 0.592 4.714 4.120 0.002 0.000 0.278 126 V C -0.086 176.085 176.094 0.127 0.000 1.037 126 V CA -0.244 62.124 62.300 0.113 0.000 0.900 126 V CB 1.386 33.270 31.823 0.103 0.000 0.983 126 V HN 0.938 nan 8.190 nan 0.000 0.459 127 K N 4.156 124.630 120.400 0.123 0.000 2.482 127 K HA 0.370 4.692 4.320 0.002 0.000 0.251 127 K C -0.033 176.640 176.600 0.122 0.000 0.936 127 K CA -0.680 55.681 56.287 0.123 0.000 0.791 127 K CB 0.987 33.537 32.500 0.083 0.000 1.213 127 K HN 0.644 nan 8.250 nan 0.000 0.428 128 N N 2.072 120.852 118.700 0.134 0.000 2.707 128 N HA -0.262 4.480 4.740 0.002 0.000 0.253 128 N C -0.942 174.617 175.510 0.082 0.000 0.998 128 N CA 1.308 54.403 53.050 0.075 0.000 0.751 128 N CB -1.290 37.217 38.487 0.033 0.000 0.920 128 N HN 0.970 nan 8.380 nan 0.000 0.539 129 A N -0.625 122.317 122.820 0.203 0.000 1.900 129 A HA 0.019 4.341 4.320 0.002 0.000 0.251 129 A C 0.378 178.035 177.584 0.121 0.000 1.334 129 A CA 1.106 53.273 52.037 0.216 0.000 0.728 129 A CB -1.593 17.494 19.000 0.145 0.000 1.197 129 A HN 1.787 nan 8.150 nan 0.000 0.278 130 S N -0.553 115.216 115.700 0.116 0.000 2.658 130 S HA 0.375 4.846 4.470 0.002 0.000 0.312 130 S C -0.370 174.279 174.600 0.081 0.000 1.006 130 S CA -0.196 58.052 58.200 0.080 0.000 0.855 130 S CB 0.071 63.305 63.200 0.057 0.000 1.053 130 S HN 2.046 nan 8.310 nan 0.000 0.455 131 c N 3.728 122.372 118.600 0.074 0.000 2.648 131 c HA 0.510 5.082 4.570 0.002 0.000 0.406 131 c C 0.324 174.455 174.090 0.069 0.000 1.406 131 c CA 0.356 56.739 56.329 0.091 0.000 1.610 131 c CB -1.623 40.939 42.510 0.086 0.000 2.451 131 c HN 0.677 nan 8.230 nan 0.000 0.608 132 V N 10.000 129.954 119.914 0.068 0.000 2.293 132 V HA 0.278 4.399 4.120 0.002 0.000 0.275 132 V C -2.030 174.065 176.094 0.003 0.000 1.021 132 V CA -1.374 60.946 62.300 0.033 0.000 0.815 132 V CB 1.325 33.169 31.823 0.034 0.000 1.025 132 V HN 0.736 nan 8.190 nan 0.000 0.448 133 P HA 0.097 nan 4.420 nan 0.000 0.263 133 P C 0.144 177.374 177.300 -0.116 0.000 1.247 133 P CA 0.423 63.451 63.100 -0.119 0.000 0.876 133 P CB 0.162 31.792 31.700 -0.116 0.000 0.928 134 S N 6.901 122.525 115.700 -0.127 0.000 2.552 134 S HA 0.022 4.493 4.470 0.002 0.000 0.289 134 S C -0.647 173.890 174.600 -0.105 0.000 1.304 134 S CA -0.597 57.552 58.200 -0.085 0.000 1.063 134 S CB 0.076 63.242 63.200 -0.057 0.000 0.848 134 S HN 0.464 nan 8.310 nan 0.000 0.499 135 P HA -0.162 nan 4.420 nan 0.000 0.219 135 P C 1.000 178.263 177.300 -0.061 0.000 1.146 135 P CA 0.972 64.035 63.100 -0.062 0.000 0.808 135 P CB 0.268 31.942 31.700 -0.042 0.000 0.779 136 E N 0.169 120.338 120.200 -0.052 0.000 2.273 136 E HA -0.121 4.230 4.350 0.002 0.000 0.198 136 E C 2.033 178.613 176.600 -0.033 0.000 1.002 136 E CA 1.664 58.045 56.400 -0.032 0.000 0.828 136 E CB -0.926 28.765 29.700 -0.015 0.000 0.747 136 E HN 0.308 nan 8.360 nan 0.000 0.491 137 G N -1.041 107.705 108.800 -0.090 0.000 2.610 137 G HA2 0.376 4.338 3.960 0.002 0.000 0.215 137 G HA3 0.376 4.338 3.960 0.002 0.000 0.215 137 G C 0.791 175.642 174.900 -0.081 0.000 1.243 137 G CA 0.365 45.397 45.100 -0.113 0.000 0.847 137 G HN 0.654 nan 8.290 nan 0.000 0.560 138 G N -1.169 107.561 108.800 -0.116 0.000 2.384 138 G HA2 0.004 3.965 3.960 0.002 0.000 0.204 138 G HA3 0.004 3.965 3.960 0.002 0.000 0.204 138 G C 1.063 175.924 174.900 -0.065 0.000 1.237 138 G CA 0.600 45.657 45.100 -0.071 0.000 1.060 138 G HN 0.939 nan 8.290 nan 0.000 0.514 139 S N -0.080 115.595 115.700 -0.041 0.000 2.425 139 S HA -0.346 4.125 4.470 0.002 0.000 0.256 139 S C 2.248 176.833 174.600 -0.025 0.000 1.101 139 S CA 2.480 60.656 58.200 -0.039 0.000 1.188 139 S CB -0.427 62.752 63.200 -0.035 0.000 1.085 139 S HN 0.790 nan 8.310 nan 0.000 0.439 140 R N 1.104 121.621 120.500 0.028 0.000 2.091 140 R HA -0.102 4.239 4.340 0.002 0.000 0.238 140 R C 2.515 178.929 176.300 0.191 0.000 1.136 140 R CA 1.317 57.521 56.100 0.174 0.000 0.959 140 R CB -0.531 29.936 30.300 0.277 0.000 0.856 140 R HN 0.448 nan 8.270 nan 0.000 0.437 141 A N 0.632 123.368 122.820 -0.140 0.000 1.877 141 A HA -0.225 4.096 4.320 0.002 0.000 0.216 141 A C 2.044 179.564 177.584 -0.105 0.000 1.186 141 A CA 1.474 53.205 52.037 -0.510 0.000 0.620 141 A CB -0.449 18.128 19.000 -0.704 0.000 0.822 141 A HN 0.479 nan 8.150 nan 0.000 0.443 142 Q N -0.735 119.028 119.800 -0.060 0.000 1.990 142 Q HA -0.169 4.172 4.340 0.002 0.000 0.200 142 Q C 2.168 178.196 176.000 0.047 0.000 0.980 142 Q CA 1.266 57.061 55.803 -0.013 0.000 0.832 142 Q CB -0.297 28.419 28.738 -0.036 0.000 0.897 142 Q HN 0.398 nan 8.270 nan 0.000 0.427 143 K N 0.745 121.162 120.400 0.028 0.000 2.097 143 K HA -0.227 4.094 4.320 0.002 0.000 0.214 143 K C 1.814 178.530 176.600 0.193 0.000 1.052 143 K CA 1.667 57.936 56.287 -0.030 0.000 0.932 143 K CB -0.432 31.914 32.500 -0.255 0.000 0.716 143 K HN 0.225 nan 8.250 nan 0.000 0.455 144 F N 0.150 120.313 119.950 0.356 0.000 2.123 144 F HA -0.111 4.418 4.527 0.004 0.000 0.289 144 F C 2.537 178.452 175.800 0.192 0.000 1.099 144 F CA 1.156 59.418 58.000 0.436 0.000 1.234 144 F CB -0.917 38.374 39.000 0.484 0.000 1.034 144 F HN 0.038 nan 8.300 nan 0.000 0.479 145 c N 1.025 119.802 118.600 0.294 0.000 2.385 145 c HA -0.261 4.311 4.570 0.002 0.000 0.275 145 c C 3.093 177.143 174.090 -0.066 0.000 1.199 145 c CA 1.625 58.002 56.329 0.080 0.000 1.782 145 c CB -1.752 40.824 42.510 0.110 0.000 2.068 145 c HN 0.702 nan 8.230 nan 0.000 0.471 146 A N -0.494 122.311 122.820 -0.025 0.000 1.835 146 A HA 0.027 4.349 4.320 0.002 0.000 0.213 146 A C 1.990 179.548 177.584 -0.043 0.000 1.210 146 A CA 1.164 53.184 52.037 -0.029 0.000 0.605 146 A CB -0.900 18.092 19.000 -0.012 0.000 0.860 146 A HN 0.531 nan 8.150 nan 0.000 0.447 147 L N -0.388 120.817 121.223 -0.029 0.000 2.661 147 L HA -0.066 4.275 4.340 0.002 0.000 0.236 147 L C 1.262 178.118 176.870 -0.023 0.000 1.176 147 L CA 1.496 56.340 54.840 0.007 0.000 0.836 147 L CB -0.450 41.650 42.059 0.069 0.000 0.960 147 L HN 0.535 nan 8.230 nan 0.000 0.455 148 I N -0.272 120.200 120.570 -0.163 0.000 4.471 148 I HA -0.061 4.110 4.170 0.002 0.000 0.326 148 I C 2.123 178.246 176.117 0.011 0.000 1.300 148 I CA 0.345 61.519 61.300 -0.209 0.000 1.237 148 I CB 0.240 37.766 38.000 -0.790 0.000 1.195 148 I HN 0.289 nan 8.210 nan 0.000 0.427 149 I N -0.315 120.247 120.570 -0.013 0.000 2.454 149 I HA -0.194 3.978 4.170 0.002 0.000 0.254 149 I C 1.247 177.401 176.117 0.061 0.000 1.156 149 I CA 1.087 62.402 61.300 0.025 0.000 1.433 149 I CB -0.732 37.272 38.000 0.006 0.000 1.082 149 I HN 0.155 nan 8.210 nan 0.000 0.432 150 Q N 0.533 120.369 119.800 0.060 0.000 2.362 150 Q HA 0.059 4.400 4.340 0.002 0.000 0.215 150 Q C -1.071 174.819 176.000 -0.183 0.000 0.944 150 Q CA 0.349 56.123 55.803 -0.048 0.000 0.964 150 Q CB -0.339 28.339 28.738 -0.101 0.000 0.998 150 Q HN 0.611 nan 8.270 nan 0.000 0.488 151 Y N -0.225 120.064 120.300 -0.018 0.000 2.592 151 Y HA 0.152 4.703 4.550 0.003 0.000 0.354 151 Y C 0.652 176.556 175.900 0.008 0.000 1.063 151 Y CA -0.697 57.404 58.100 0.001 0.000 1.205 151 Y CB 0.812 39.272 38.460 -0.000 0.000 1.106 151 Y HN 0.042 nan 8.280 nan 0.000 0.649 152 Q N 0.665 120.521 119.800 0.093 0.000 2.181 152 Q HA -0.142 4.199 4.340 0.002 0.000 0.205 152 Q C 2.125 178.177 176.000 0.086 0.000 0.980 152 Q CA 1.550 57.396 55.803 0.072 0.000 0.862 152 Q CB -0.187 28.573 28.738 0.037 0.000 0.905 152 Q HN 0.933 nan 8.270 nan 0.000 0.429 153 G N 1.407 110.270 108.800 0.106 0.000 2.421 153 G HA2 -0.196 3.766 3.960 0.002 0.000 0.216 153 G HA3 -0.196 3.766 3.960 0.002 0.000 0.216 153 G C 1.544 176.503 174.900 0.099 0.000 1.171 153 G CA 0.526 45.685 45.100 0.099 0.000 0.775 153 G HN 0.204 nan 8.290 nan 0.000 0.543 154 I N 1.028 121.677 120.570 0.131 0.000 2.099 154 I HA -0.162 4.009 4.170 0.002 0.000 0.239 154 I C 2.956 179.110 176.117 0.062 0.000 1.066 154 I CA 1.258 62.612 61.300 0.089 0.000 1.324 154 I CB -0.869 37.177 38.000 0.077 0.000 1.037 154 I HN 0.165 nan 8.210 nan 0.000 0.401 155 M N 0.142 119.790 119.600 0.080 0.000 2.106 155 M HA -0.237 4.244 4.480 0.002 0.000 0.259 155 M C 2.141 178.481 176.300 0.066 0.000 1.068 155 M CA 1.545 56.887 55.300 0.069 0.000 1.100 155 M CB -1.408 31.238 32.600 0.075 0.000 1.351 155 M HN 0.309 nan 8.290 nan 0.000 0.404 156 E N 0.075 120.314 120.200 0.065 0.000 2.033 156 E HA -0.186 4.165 4.350 0.002 0.000 0.199 156 E C 1.823 178.452 176.600 0.047 0.000 1.011 156 E CA 2.373 58.808 56.400 0.058 0.000 0.815 156 E CB 0.108 29.840 29.700 0.053 0.000 0.755 156 E HN 0.484 nan 8.360 nan 0.000 0.451 157 T N 0.560 115.133 114.554 0.031 0.000 2.684 157 T HA -0.167 4.185 4.350 0.002 0.000 0.267 157 T C 2.006 176.695 174.700 -0.017 0.000 1.036 157 T CA 1.546 63.647 62.100 0.001 0.000 1.148 157 T CB -0.434 68.424 68.868 -0.017 0.000 0.863 157 T HN 0.031 nan 8.240 nan 0.000 0.436 158 V N 1.586 121.489 119.914 -0.018 0.000 2.278 158 V HA -0.263 3.858 4.120 0.002 0.000 0.251 158 V C 2.632 178.710 176.094 -0.027 0.000 1.062 158 V CA 1.966 64.241 62.300 -0.043 0.000 1.038 158 V CB -0.707 31.104 31.823 -0.020 0.000 0.646 158 V HN 0.380 nan 8.190 nan 0.000 0.447 159 R N -0.217 120.328 120.500 0.075 0.000 2.075 159 R HA -0.123 4.218 4.340 0.002 0.000 0.230 159 R C 2.372 178.795 176.300 0.205 0.000 1.140 159 R CA 2.068 58.311 56.100 0.239 0.000 0.928 159 R CB -0.399 30.071 30.300 0.283 0.000 0.834 159 R HN 0.455 nan 8.270 nan 0.000 0.429 160 I N 1.319 121.967 120.570 0.130 0.000 2.065 160 I HA -0.429 3.742 4.170 0.002 0.000 0.236 160 I C 2.488 178.644 176.117 0.064 0.000 1.028 160 I CA 1.786 63.146 61.300 0.099 0.000 1.299 160 I CB -0.549 37.483 38.000 0.052 0.000 1.015 160 I HN 0.269 nan 8.210 nan 0.000 0.396 161 L N -0.385 120.839 121.223 0.002 0.000 1.990 161 L HA -0.268 4.073 4.340 0.002 0.000 0.213 161 L C 2.593 179.437 176.870 -0.044 0.000 1.072 161 L CA 1.195 56.021 54.840 -0.023 0.000 0.755 161 L CB -0.700 41.310 42.059 -0.081 0.000 0.889 161 L HN 0.319 nan 8.230 nan 0.000 0.432 162 L N -1.722 119.409 121.223 -0.154 0.000 2.187 162 L HA -0.222 4.119 4.340 0.002 0.000 0.213 162 L C 1.737 178.326 176.870 -0.469 0.000 1.100 162 L CA 1.935 56.549 54.840 -0.376 0.000 0.765 162 L CB -0.338 41.365 42.059 -0.594 0.000 0.904 162 L HN 0.191 nan 8.230 nan 0.000 0.437 163 Y N -2.399 117.919 120.300 0.029 0.000 2.886 163 Y HA 0.173 4.724 4.550 0.003 0.000 0.244 163 Y C 2.303 178.236 175.900 0.055 0.000 1.017 163 Y CA 0.107 58.230 58.100 0.039 0.000 1.389 163 Y CB -0.629 37.851 38.460 0.033 0.000 1.477 163 Y HN -0.087 nan 8.280 nan 0.000 0.466 164 E N 0.530 120.869 120.200 0.233 0.000 1.996 164 E HA -0.133 4.218 4.350 0.002 0.000 0.197 164 E C 2.056 178.748 176.600 0.153 0.000 1.002 164 E CA 2.535 59.029 56.400 0.155 0.000 0.840 164 E CB -0.755 29.015 29.700 0.117 0.000 0.786 164 E HN 0.304 nan 8.360 nan 0.000 0.469 165 T N -0.107 114.531 114.554 0.140 0.000 2.918 165 T HA -0.201 4.150 4.350 0.002 0.000 0.271 165 T C 1.966 176.799 174.700 0.221 0.000 1.104 165 T CA 1.021 63.237 62.100 0.193 0.000 1.114 165 T CB -0.614 68.336 68.868 0.137 0.000 0.855 165 T HN 0.251 nan 8.240 nan 0.000 0.518 166 c N 1.708 120.402 118.600 0.157 0.000 2.587 166 c HA 0.095 4.666 4.570 0.002 0.000 0.282 166 c C -0.479 173.736 174.090 0.209 0.000 1.277 166 c CA 0.234 56.660 56.329 0.162 0.000 1.702 166 c CB -0.948 41.615 42.510 0.088 0.000 2.113 166 c HN 0.369 nan 8.230 nan 0.000 0.490 167 P HA -0.082 nan 4.420 nan 0.000 0.219 167 P C 1.546 178.953 177.300 0.180 0.000 1.150 167 P CA 1.253 64.451 63.100 0.164 0.000 0.814 167 P CB -0.332 31.452 31.700 0.141 0.000 0.787 168 R N -1.105 119.529 120.500 0.223 0.000 2.133 168 R HA -0.237 4.104 4.340 0.002 0.000 0.247 168 R C 2.235 178.787 176.300 0.419 0.000 1.151 168 R CA 1.673 57.932 56.100 0.266 0.000 0.971 168 R CB -0.888 29.572 30.300 0.266 0.000 0.866 168 R HN 0.196 nan 8.270 nan 0.000 0.447 169 Y N 0.202 120.669 120.300 0.277 0.000 2.231 169 Y HA -0.049 4.502 4.550 0.002 0.000 0.294 169 Y C 2.041 177.888 175.900 -0.087 0.000 1.120 169 Y CA 1.206 59.284 58.100 -0.036 0.000 1.141 169 Y CB -0.198 37.891 38.460 -0.618 0.000 1.022 169 Y HN 0.049 nan 8.280 nan 0.000 0.523 170 L N -0.269 120.936 121.223 -0.029 0.000 1.941 170 L HA -0.326 4.015 4.340 0.002 0.000 0.224 170 L C 2.185 179.016 176.870 -0.065 0.000 1.081 170 L CA 1.831 56.656 54.840 -0.024 0.000 0.784 170 L CB -0.724 41.425 42.059 0.150 0.000 0.894 170 L HN 0.309 nan 8.230 nan 0.000 0.436 171 L N 0.288 121.516 121.223 0.010 0.000 2.081 171 L HA -0.185 4.156 4.340 0.002 0.000 0.212 171 L C 2.633 179.477 176.870 -0.043 0.000 1.080 171 L CA 1.994 56.833 54.840 -0.002 0.000 0.754 171 L CB -2.090 39.978 42.059 0.014 0.000 0.893 171 L HN 0.417 nan 8.230 nan 0.000 0.433 172 G N -0.636 108.125 108.800 -0.066 0.000 2.491 172 G HA2 -0.213 3.748 3.960 0.002 0.000 0.218 172 G HA3 -0.213 3.748 3.960 0.002 0.000 0.218 172 G C 1.562 176.373 174.900 -0.148 0.000 1.180 172 G CA 1.502 46.559 45.100 -0.072 0.000 0.774 172 G HN 0.331 nan 8.290 nan 0.000 0.562 173 V N 0.833 120.540 119.914 -0.345 0.000 2.407 173 V HA -0.015 4.107 4.120 0.002 0.000 0.245 173 V C 2.867 178.964 176.094 0.004 0.000 1.041 173 V CA 1.145 63.345 62.300 -0.166 0.000 1.040 173 V CB -0.756 30.924 31.823 -0.239 0.000 0.671 173 V HN 0.312 nan 8.190 nan 0.000 0.455 174 L N 0.921 122.147 121.223 0.005 0.000 2.021 174 L HA -0.276 4.065 4.340 0.002 0.000 0.215 174 L C 2.670 179.543 176.870 0.005 0.000 1.074 174 L CA 2.376 57.259 54.840 0.072 0.000 0.760 174 L CB -0.817 41.320 42.059 0.131 0.000 0.889 174 L HN 0.525 nan 8.230 nan 0.000 0.433 175 N N 0.299 118.982 118.700 -0.028 0.000 2.083 175 N HA -0.164 4.577 4.740 0.002 0.000 0.190 175 N C 1.904 177.379 175.510 -0.058 0.000 1.047 175 N CA 1.402 54.424 53.050 -0.047 0.000 0.845 175 N CB -0.041 38.420 38.487 -0.044 0.000 1.025 175 N HN 0.252 nan 8.380 nan 0.000 0.428 176 A N -0.157 122.652 122.820 -0.019 0.000 2.117 176 A HA -0.152 4.169 4.320 0.002 0.000 0.224 176 A C 1.740 179.310 177.584 -0.024 0.000 1.167 176 A CA 2.263 54.317 52.037 0.029 0.000 0.664 176 A CB -0.970 18.090 19.000 0.100 0.000 0.811 176 A HN 0.580 nan 8.150 nan 0.000 0.470 177 G N -2.104 106.561 108.800 -0.225 0.000 3.839 177 G HA2 0.281 4.242 3.960 0.002 0.000 0.286 177 G HA3 0.281 4.242 3.960 0.002 0.000 0.286 177 G C 0.853 175.312 174.900 -0.735 0.000 1.005 177 G CA 0.308 44.873 45.100 -0.891 0.000 0.824 177 G HN 0.451 nan 8.290 nan 0.000 0.489 178 K N 0.781 120.995 120.400 -0.311 0.000 2.442 178 K HA -0.018 4.304 4.320 0.002 0.000 0.200 178 K C 2.636 179.126 176.600 -0.182 0.000 1.045 178 K CA 0.647 56.845 56.287 -0.147 0.000 0.937 178 K CB 0.032 32.517 32.500 -0.026 0.000 0.757 178 K HN 0.313 nan 8.250 nan 0.000 0.474 179 A N 2.930 125.585 122.820 -0.275 0.000 1.862 179 A HA -0.259 4.062 4.320 0.002 0.000 0.217 179 A C 1.611 179.092 177.584 -0.170 0.000 1.251 179 A CA 2.438 54.351 52.037 -0.206 0.000 0.673 179 A CB -0.666 18.194 19.000 -0.235 0.000 0.843 179 A HN 0.496 nan 8.150 nan 0.000 0.458 180 D N -0.848 119.419 120.400 -0.222 0.000 2.369 180 D HA 0.166 4.807 4.640 0.002 0.000 0.211 180 D C 1.337 177.603 176.300 -0.057 0.000 1.077 180 D CA -0.015 53.920 54.000 -0.107 0.000 0.842 180 D CB -0.311 40.477 40.800 -0.019 0.000 0.947 180 D HN 0.445 nan 8.370 nan 0.000 0.509 181 L N -0.590 120.558 121.223 -0.123 0.000 2.313 181 L HA 0.043 4.384 4.340 0.002 0.000 0.214 181 L C 1.826 178.752 176.870 0.093 0.000 1.119 181 L CA 0.891 55.761 54.840 0.050 0.000 0.809 181 L CB 0.052 42.066 42.059 -0.075 0.000 0.933 181 L HN 0.006 nan 8.230 nan 0.000 0.449 182 Q N -0.632 119.179 119.800 0.017 0.000 2.247 182 Q HA 0.044 4.386 4.340 0.002 0.000 0.211 182 Q C 0.698 176.710 176.000 0.021 0.000 0.861 182 Q CA -0.287 55.543 55.803 0.045 0.000 0.949 182 Q CB 0.563 29.331 28.738 0.050 0.000 1.115 182 Q HN 0.357 nan 8.270 nan 0.000 0.507 183 R N 0.324 120.795 120.500 -0.048 0.000 3.016 183 R HA -0.011 4.330 4.340 0.002 0.000 0.285 183 R C -0.384 175.881 176.300 -0.058 0.000 1.041 183 R CA 0.504 56.554 56.100 -0.082 0.000 1.196 183 R CB 0.393 30.606 30.300 -0.144 0.000 1.160 183 R HN -0.124 nan 8.270 nan 0.000 0.530 184 Q N 0.322 120.102 119.800 -0.033 0.000 2.275 184 Q HA 0.306 4.648 4.340 0.002 0.000 0.258 184 Q C -1.618 174.429 176.000 0.078 0.000 0.960 184 Q CA -0.747 55.084 55.803 0.048 0.000 0.801 184 Q CB 2.569 31.323 28.738 0.026 0.000 1.302 184 Q HN 0.464 nan 8.270 nan 0.000 0.433 185 V N 3.078 123.105 119.914 0.188 0.000 2.398 185 V HA 0.334 4.455 4.120 0.002 0.000 0.286 185 V C 0.251 176.556 176.094 0.352 0.000 1.026 185 V CA -0.732 61.698 62.300 0.218 0.000 0.868 185 V CB 1.586 33.544 31.823 0.224 0.000 0.982 185 V HN 0.575 nan 8.190 nan 0.000 0.443 186 K N 4.998 125.558 120.400 0.267 0.000 2.136 186 K HA 0.319 4.641 4.320 0.002 0.000 0.237 186 K C -2.233 174.581 176.600 0.356 0.000 1.048 186 K CA -1.155 55.330 56.287 0.330 0.000 0.880 186 K CB 0.018 32.643 32.500 0.209 0.000 1.105 186 K HN 0.348 nan 8.250 nan 0.000 0.507 187 P HA 0.149 nan 4.420 nan 0.000 0.337 187 P C -0.755 176.695 177.300 0.250 0.000 1.340 187 P CA -0.021 63.258 63.100 0.298 0.000 0.764 187 P CB 0.469 32.295 31.700 0.212 0.000 1.718 188 E N -2.259 118.100 120.200 0.266 0.000 2.315 188 E HA 0.722 5.073 4.350 0.002 0.000 0.256 188 E C -2.090 174.700 176.600 0.317 0.000 1.148 188 E CA -0.912 55.668 56.400 0.301 0.000 0.898 188 E CB 1.277 31.226 29.700 0.415 0.000 1.708 188 E HN 0.393 nan 8.360 nan 0.000 0.473 189 A N 0.196 123.316 122.820 0.499 0.000 2.611 189 A HA 0.508 4.830 4.320 0.002 0.000 0.302 189 A C -2.373 175.578 177.584 0.612 0.000 0.947 189 A CA -0.113 52.149 52.037 0.375 0.000 0.697 189 A CB -0.251 18.827 19.000 0.131 0.000 1.247 189 A HN 1.119 nan 8.150 nan 0.000 0.403 190 W N 1.738 123.056 121.300 0.030 0.000 4.117 190 W HA 0.575 5.236 4.660 0.002 0.000 0.297 190 W C -1.486 175.057 176.519 0.041 0.000 1.208 190 W CA -1.056 56.292 57.345 0.005 0.000 1.327 190 W CB -0.215 29.212 29.460 -0.054 0.000 1.178 190 W HN 0.662 nan 8.180 nan 0.000 0.457 191 L N 4.024 125.371 121.223 0.206 0.000 2.476 191 L HA 0.747 5.089 4.340 0.002 0.000 0.255 191 L C 0.832 177.909 176.870 0.346 0.000 1.218 191 L CA -0.204 54.846 54.840 0.350 0.000 0.819 191 L CB 0.864 43.273 42.059 0.584 0.000 1.119 191 L HN 0.700 nan 8.230 nan 0.000 0.485 192 S N -0.752 115.261 115.700 0.522 0.000 2.678 192 S HA 0.338 4.809 4.470 0.002 0.000 0.290 192 S C -1.101 173.795 174.600 0.493 0.000 1.047 192 S CA -0.927 57.536 58.200 0.439 0.000 0.851 192 S CB 1.380 64.747 63.200 0.278 0.000 1.058 192 S HN 0.590 nan 8.310 nan 0.000 0.451 193 S N 0.470 116.445 115.700 0.458 0.000 2.513 193 S HA 0.943 5.415 4.470 0.002 0.000 0.299 193 S C 0.261 174.975 174.600 0.189 0.000 1.087 193 S CA 0.227 58.596 58.200 0.282 0.000 1.012 193 S CB 1.094 64.497 63.200 0.338 0.000 1.044 193 S HN 1.695 nan 8.310 nan 0.000 0.485 194 G N 2.403 111.268 108.800 0.109 0.000 3.003 194 G HA2 0.575 4.537 3.960 0.002 0.000 0.243 194 G HA3 0.575 4.537 3.960 0.002 0.000 0.243 194 G C -2.887 172.039 174.900 0.043 0.000 1.176 194 G CA -0.989 44.165 45.100 0.091 0.000 0.812 194 G HN 0.515 nan 8.290 nan 0.000 0.584 195 P HA -0.058 nan 4.420 nan 0.000 0.191 195 P C 0.371 177.668 177.300 -0.006 0.000 0.906 195 P CA 0.628 63.738 63.100 0.017 0.000 1.011 195 P CB -0.443 31.267 31.700 0.017 0.000 1.090 196 S N 3.981 119.678 115.700 -0.006 0.000 2.516 196 S HA 0.214 4.685 4.470 0.002 0.000 0.282 196 S C -1.316 173.268 174.600 -0.028 0.000 1.286 196 S CA -0.870 57.317 58.200 -0.022 0.000 1.066 196 S CB 0.452 63.645 63.200 -0.012 0.000 0.884 196 S HN 0.167 nan 8.310 nan 0.000 0.491 197 P HA 0.163 nan 4.420 nan 0.000 0.202 197 P C 0.604 177.884 177.300 -0.033 0.000 1.027 197 P CA 0.534 63.608 63.100 -0.042 0.000 0.791 197 P CB -0.403 31.262 31.700 -0.059 0.000 0.612 198 G N 0.627 109.405 108.800 -0.036 0.000 2.546 198 G HA2 0.319 4.281 3.960 0.002 0.000 0.320 198 G HA3 0.319 4.281 3.960 0.002 0.000 0.320 198 G C -2.386 172.499 174.900 -0.025 0.000 0.984 198 G CA -0.897 44.187 45.100 -0.028 0.000 1.183 198 G HN 0.136 nan 8.290 nan 0.000 0.443 199 P HA -0.079 nan 4.420 nan 0.000 0.200 199 P C 1.118 178.411 177.300 -0.013 0.000 0.924 199 P CA 2.137 65.230 63.100 -0.012 0.000 1.021 199 P CB -0.122 31.574 31.700 -0.006 0.000 1.047 200 G N 1.836 110.626 108.800 -0.017 0.000 2.935 200 G HA2 -0.112 3.849 3.960 0.002 0.000 0.213 200 G HA3 -0.112 3.849 3.960 0.002 0.000 0.213 200 G C 0.292 175.175 174.900 -0.030 0.000 0.984 200 G CA -0.568 44.522 45.100 -0.017 0.000 0.790 200 G HN 0.452 nan 8.290 nan 0.000 0.538 201 R N -0.563 119.912 120.500 -0.042 0.000 2.810 201 R HA 0.899 5.240 4.340 0.002 0.000 0.245 201 R C -0.684 175.565 176.300 -0.084 0.000 1.168 201 R CA -0.670 55.388 56.100 -0.069 0.000 1.096 201 R CB 1.139 31.394 30.300 -0.075 0.000 1.259 201 R HN 0.110 nan 8.270 nan 0.000 0.518 202 L N 0.786 121.926 121.223 -0.138 0.000 2.409 202 L HA 0.316 4.657 4.340 0.002 0.000 0.262 202 L C -0.679 176.044 176.870 -0.244 0.000 0.992 202 L CA -0.834 53.899 54.840 -0.179 0.000 0.817 202 L CB 2.342 44.262 42.059 -0.231 0.000 1.350 202 L HN 0.374 nan 8.230 nan 0.000 0.411 203 Q N 2.815 122.488 119.800 -0.211 0.000 2.569 203 Q HA 0.287 4.628 4.340 0.002 0.000 0.226 203 Q C -1.035 174.782 176.000 -0.304 0.000 1.136 203 Q CA -0.861 54.816 55.803 -0.209 0.000 0.947 203 Q CB 0.989 29.671 28.738 -0.092 0.000 1.218 203 Q HN 0.353 nan 8.270 nan 0.000 0.547 204 L N 3.435 124.331 121.223 -0.545 0.000 2.456 204 L HA 0.132 4.474 4.340 0.002 0.000 0.277 204 L C -0.440 176.268 176.870 -0.270 0.000 1.124 204 L CA 0.263 54.618 54.840 -0.807 0.000 0.880 204 L CB 0.913 42.008 42.059 -1.606 0.000 1.192 204 L HN 0.179 nan 8.230 nan 0.000 0.463 205 V N 3.745 123.736 119.914 0.128 0.000 2.350 205 V HA 0.255 4.377 4.120 0.002 0.000 0.285 205 V C -0.229 176.185 176.094 0.534 0.000 1.014 205 V CA -0.701 61.795 62.300 0.326 0.000 0.831 205 V CB 1.513 33.488 31.823 0.252 0.000 1.000 205 V HN 0.846 nan 8.190 nan 0.000 0.433 206 c N 6.983 125.845 118.600 0.436 0.000 2.250 206 c HA 0.510 5.082 4.570 0.002 0.000 0.319 206 c C 0.696 174.668 174.090 -0.196 0.000 1.124 206 c CA -0.498 55.862 56.329 0.052 0.000 1.527 206 c CB -1.253 40.936 42.510 -0.535 0.000 2.001 206 c HN 0.958 nan 8.230 nan 0.000 0.435 207 H N 2.472 121.169 119.070 -0.622 0.000 2.639 207 H HA 0.471 5.028 4.556 0.002 0.000 0.373 207 H C -0.013 174.863 175.328 -0.754 0.000 1.372 207 H CA 0.139 55.595 56.048 -0.987 0.000 1.448 207 H CB 1.364 29.885 29.762 -2.068 0.000 1.544 207 H HN 0.592 nan 8.280 nan 0.000 0.615 208 V N 0.209 119.783 119.914 -0.567 0.000 2.812 208 V HA 0.236 4.357 4.120 0.002 0.000 0.280 208 V C -1.131 175.005 176.094 0.069 0.000 1.324 208 V CA -0.376 61.847 62.300 -0.129 0.000 0.933 208 V CB 1.327 33.084 31.823 -0.109 0.000 1.091 208 V HN 0.785 nan 8.190 nan 0.000 0.455 209 S N 4.066 119.963 115.700 0.329 0.000 2.823 209 S HA 0.864 5.335 4.470 0.002 0.000 0.316 209 S C 1.341 176.103 174.600 0.269 0.000 1.116 209 S CA 0.527 58.929 58.200 0.337 0.000 0.911 209 S CB 1.527 65.058 63.200 0.551 0.000 1.276 209 S HN 2.699 nan 8.310 nan 0.000 0.565 210 G N 0.692 109.567 108.800 0.126 0.000 2.249 210 G HA2 -0.294 3.668 3.960 0.002 0.000 0.273 210 G HA3 -0.294 3.668 3.960 0.002 0.000 0.273 210 G C 0.205 175.175 174.900 0.116 0.000 0.995 210 G CA 1.441 46.593 45.100 0.088 0.000 0.671 210 G HN 1.061 nan 8.290 nan 0.000 0.539 211 F N -0.951 119.113 119.950 0.190 0.000 2.471 211 F HA 0.685 5.214 4.527 0.002 0.000 0.353 211 F C -0.105 175.942 175.800 0.410 0.000 1.113 211 F CA -1.762 56.363 58.000 0.207 0.000 1.262 211 F CB 0.555 39.459 39.000 -0.161 0.000 1.146 211 F HN 0.159 nan 8.300 nan 0.000 0.578 212 Y N 3.865 124.523 120.300 0.597 0.000 2.436 212 Y HA 0.465 5.016 4.550 0.003 0.000 0.327 212 Y C -2.968 173.244 175.900 0.520 0.000 1.138 212 Y CA -3.256 55.165 58.100 0.535 0.000 1.042 212 Y CB 1.905 40.546 38.460 0.301 0.000 1.302 212 Y HN 0.426 nan 8.280 nan 0.000 0.439 213 P HA 0.105 nan 4.420 nan 0.000 0.273 213 P C 0.378 177.920 177.300 0.404 0.000 1.258 213 P CA 0.237 63.556 63.100 0.367 0.000 0.802 213 P CB 0.834 32.693 31.700 0.265 0.000 1.040 214 K N 0.536 120.978 120.400 0.071 0.000 2.057 214 K HA -0.017 4.304 4.320 0.002 0.000 0.206 214 K C -1.325 175.248 176.600 -0.045 0.000 1.050 214 K CA 0.869 57.014 56.287 -0.237 0.000 0.935 214 K CB -1.581 30.428 32.500 -0.818 0.000 0.715 214 K HN 0.411 nan 8.250 nan 0.000 0.439 215 P HA -0.042 nan 4.420 nan 0.000 0.265 215 P C -1.144 176.150 177.300 -0.009 0.000 1.193 215 P CA 0.232 63.312 63.100 -0.032 0.000 0.765 215 P CB 1.309 33.012 31.700 0.004 0.000 0.823 216 V N 3.774 123.614 119.914 -0.124 0.000 3.225 216 V HA 0.572 4.694 4.120 0.002 0.000 0.293 216 V C -2.048 173.970 176.094 -0.127 0.000 1.405 216 V CA -0.710 61.446 62.300 -0.241 0.000 1.038 216 V CB 1.895 33.190 31.823 -0.880 0.000 1.123 216 V HN 0.572 nan 8.190 nan 0.000 0.447 217 W N 3.616 124.755 121.300 -0.267 0.000 2.689 217 W HA 0.834 5.496 4.660 0.003 0.000 0.340 217 W C -1.147 175.228 176.519 -0.241 0.000 1.060 217 W CA -0.349 56.876 57.345 -0.201 0.000 1.218 217 W CB 2.062 31.445 29.460 -0.129 0.000 1.410 217 W HN 0.478 nan 8.180 nan 0.000 0.528 218 V N 6.823 126.664 119.914 -0.123 0.000 2.719 218 V HA 0.305 4.427 4.120 0.002 0.000 0.289 218 V C -0.832 175.089 176.094 -0.289 0.000 1.167 218 V CA -0.870 61.356 62.300 -0.122 0.000 0.929 218 V CB 1.235 32.905 31.823 -0.254 0.000 1.050 218 V HN 0.454 nan 8.190 nan 0.000 0.448 219 M N 3.417 122.975 119.600 -0.070 0.000 2.446 219 M HA 0.450 4.931 4.480 0.002 0.000 0.294 219 M C -1.266 174.992 176.300 -0.071 0.000 1.158 219 M CA -0.692 54.551 55.300 -0.096 0.000 0.899 219 M CB 2.583 35.183 32.600 -0.001 0.000 1.687 219 M HN 0.718 nan 8.290 nan 0.000 0.455 220 W N 4.751 126.028 121.300 -0.039 0.000 2.081 220 W HA 0.375 5.036 4.660 0.002 0.000 0.433 220 W C 0.002 176.507 176.519 -0.024 0.000 0.876 220 W CA -0.162 57.158 57.345 -0.042 0.000 1.631 220 W CB 0.134 29.548 29.460 -0.077 0.000 1.757 220 W HN 0.471 nan 8.180 nan 0.000 0.298 221 M N 1.584 121.295 119.600 0.185 0.000 2.527 221 M HA 0.481 4.962 4.480 0.002 0.000 0.283 221 M C 0.359 176.728 176.300 0.114 0.000 1.188 221 M CA -0.832 54.548 55.300 0.133 0.000 0.941 221 M CB 1.417 34.074 32.600 0.095 0.000 1.498 221 M HN 0.061 nan 8.290 nan 0.000 0.510 222 R N 0.419 120.970 120.500 0.086 0.000 2.680 222 R HA 0.447 4.788 4.340 0.002 0.000 0.278 222 R C -0.282 176.062 176.300 0.074 0.000 1.582 222 R CA 0.465 56.615 56.100 0.084 0.000 1.177 222 R CB 0.510 30.857 30.300 0.078 0.000 1.232 222 R HN 0.972 nan 8.270 nan 0.000 0.528 223 G N 2.558 111.403 108.800 0.076 0.000 2.528 223 G HA2 -0.317 3.644 3.960 0.002 0.000 0.262 223 G HA3 -0.317 3.644 3.960 0.002 0.000 0.262 223 G C 0.580 175.510 174.900 0.050 0.000 1.200 223 G CA 0.139 45.284 45.100 0.074 0.000 0.951 223 G HN 0.532 nan 8.290 nan 0.000 0.566 224 E N 1.401 121.627 120.200 0.043 0.000 2.097 224 E HA -0.132 4.220 4.350 0.002 0.000 0.196 224 E C 1.897 178.519 176.600 0.037 0.000 1.000 224 E CA 2.033 58.451 56.400 0.030 0.000 0.804 224 E CB -0.226 29.490 29.700 0.026 0.000 0.740 224 E HN 0.782 nan 8.360 nan 0.000 0.454 225 Q N 0.335 120.163 119.800 0.047 0.000 2.185 225 Q HA 0.405 4.746 4.340 0.002 0.000 0.225 225 Q C -0.374 175.670 176.000 0.075 0.000 0.983 225 Q CA -0.589 55.248 55.803 0.057 0.000 0.950 225 Q CB 0.995 29.761 28.738 0.047 0.000 1.176 225 Q HN -0.171 nan 8.270 nan 0.000 0.510 226 E N -0.106 120.145 120.200 0.084 0.000 2.264 226 E HA 0.166 4.518 4.350 0.002 0.000 0.260 226 E C 0.103 176.742 176.600 0.065 0.000 0.961 226 E CA -0.863 55.595 56.400 0.097 0.000 0.834 226 E CB 1.127 30.898 29.700 0.120 0.000 1.230 226 E HN 0.507 nan 8.360 nan 0.000 0.412 227 Q N 0.414 120.253 119.800 0.065 0.000 2.349 227 Q HA 0.002 4.343 4.340 0.002 0.000 0.209 227 Q C 0.319 176.325 176.000 0.010 0.000 0.920 227 Q CA 0.498 56.320 55.803 0.031 0.000 0.901 227 Q CB 0.113 28.865 28.738 0.023 0.000 1.021 227 Q HN 0.642 nan 8.270 nan 0.000 0.519 228 Q N -1.138 118.668 119.800 0.009 0.000 2.264 228 Q HA -0.219 4.123 4.340 0.002 0.000 0.207 228 Q C 0.995 176.976 176.000 -0.032 0.000 0.702 228 Q CA 0.990 56.780 55.803 -0.023 0.000 1.411 228 Q CB -1.988 26.736 28.738 -0.023 0.000 1.717 228 Q HN 0.526 nan 8.270 nan 0.000 0.683 229 G N 0.651 109.434 108.800 -0.028 0.000 2.985 229 G HA2 0.055 4.017 3.960 0.002 0.000 0.209 229 G HA3 0.055 4.017 3.960 0.002 0.000 0.209 229 G C 0.429 175.302 174.900 -0.046 0.000 1.165 229 G CA 0.463 45.535 45.100 -0.045 0.000 0.776 229 G HN 0.449 nan 8.290 nan 0.000 0.541 230 T N -0.891 113.653 114.554 -0.016 0.000 2.793 230 T HA 0.246 4.598 4.350 0.002 0.000 0.289 230 T C 0.124 174.816 174.700 -0.014 0.000 0.956 230 T CA -0.163 61.955 62.100 0.030 0.000 1.177 230 T CB 0.916 69.830 68.868 0.076 0.000 0.897 230 T HN 0.276 nan 8.240 nan 0.000 0.533 231 Q N 2.611 122.405 119.800 -0.010 0.000 2.490 231 Q HA 0.278 4.619 4.340 0.002 0.000 0.226 231 Q C -0.368 175.608 176.000 -0.040 0.000 1.132 231 Q CA -0.880 54.902 55.803 -0.035 0.000 0.928 231 Q CB 0.595 29.310 28.738 -0.038 0.000 1.299 231 Q HN 0.591 nan 8.270 nan 0.000 0.528 232 L N 2.917 124.095 121.223 -0.073 0.000 2.562 232 L HA 0.125 4.467 4.340 0.002 0.000 0.271 232 L C 0.685 177.508 176.870 -0.077 0.000 1.167 232 L CA 0.881 55.661 54.840 -0.101 0.000 0.917 232 L CB -0.007 41.961 42.059 -0.151 0.000 1.187 232 L HN 0.583 nan 8.230 nan 0.000 0.482 233 G N 3.922 112.683 108.800 -0.065 0.000 2.525 233 G HA2 0.232 4.193 3.960 0.002 0.000 0.276 233 G HA3 0.232 4.193 3.960 0.002 0.000 0.276 233 G C -0.748 174.137 174.900 -0.026 0.000 1.388 233 G CA -0.585 44.494 45.100 -0.034 0.000 1.050 233 G HN 0.694 nan 8.290 nan 0.000 0.520 234 D N 0.096 120.502 120.400 0.010 0.000 2.175 234 D HA 0.248 4.890 4.640 0.002 0.000 0.248 234 D C 0.746 177.085 176.300 0.065 0.000 1.047 234 D CA -0.463 53.545 54.000 0.014 0.000 0.883 234 D CB 1.727 42.538 40.800 0.018 0.000 1.180 234 D HN 0.370 nan 8.370 nan 0.000 0.438 235 I N 0.288 120.883 120.570 0.042 0.000 2.311 235 I HA 0.156 4.327 4.170 0.002 0.000 0.297 235 I C -0.813 175.404 176.117 0.167 0.000 1.131 235 I CA -0.348 61.022 61.300 0.116 0.000 1.289 235 I CB -0.881 37.122 38.000 0.005 0.000 1.446 235 I HN 0.010 nan 8.210 nan 0.000 0.524 236 L N 8.635 130.003 121.223 0.242 0.000 2.505 236 L HA 0.638 4.979 4.340 0.002 0.000 0.226 236 L C -2.039 175.029 176.870 0.330 0.000 1.211 236 L CA -1.680 53.293 54.840 0.223 0.000 0.828 236 L CB -0.318 41.837 42.059 0.159 0.000 1.331 236 L HN 0.532 nan 8.230 nan 0.000 0.513 237 P HA 0.354 nan 4.420 nan 0.000 0.318 237 P C -1.769 175.547 177.300 0.027 0.000 1.364 237 P CA -0.772 62.432 63.100 0.173 0.000 1.222 237 P CB 2.664 34.482 31.700 0.197 0.000 1.869 238 N N 0.031 118.676 118.700 -0.092 0.000 2.405 238 N HA 0.300 5.041 4.740 0.002 0.000 0.299 238 N C 0.990 176.468 175.510 -0.052 0.000 1.075 238 N CA -0.463 52.556 53.050 -0.051 0.000 0.884 238 N CB 1.926 40.383 38.487 -0.049 0.000 1.194 238 N HN 0.417 nan 8.380 nan 0.000 0.491 239 A N 1.741 124.560 122.820 -0.001 0.000 2.272 239 A HA -0.193 4.129 4.320 0.002 0.000 0.213 239 A C 1.260 178.868 177.584 0.039 0.000 1.183 239 A CA 1.174 53.227 52.037 0.027 0.000 0.719 239 A CB -0.723 18.288 19.000 0.020 0.000 0.771 239 A HN 0.761 nan 8.150 nan 0.000 0.484 240 N N -3.988 114.727 118.700 0.026 0.000 2.205 240 N HA 0.059 4.800 4.740 0.002 0.000 0.201 240 N C -0.385 175.228 175.510 0.171 0.000 1.128 240 N CA -0.293 52.780 53.050 0.038 0.000 0.867 240 N CB -0.322 38.173 38.487 0.012 0.000 0.996 240 N HN 0.277 nan 8.380 nan 0.000 0.503 241 W N 0.508 121.687 121.300 -0.201 0.000 4.152 241 W HA -0.169 4.492 4.660 0.002 0.000 0.394 241 W C -0.665 175.706 176.519 -0.246 0.000 1.534 241 W CA 0.517 57.733 57.345 -0.216 0.000 0.784 241 W CB -2.280 27.220 29.460 0.067 0.000 2.714 241 W HN 0.464 nan 8.180 nan 0.000 1.223 242 T N -2.907 111.318 114.554 -0.549 0.000 2.802 242 T HA 0.778 5.129 4.350 0.002 0.000 0.311 242 T C -0.778 173.282 174.700 -1.067 0.000 1.405 242 T CA -0.948 60.753 62.100 -0.665 0.000 1.016 242 T CB 1.995 70.764 68.868 -0.164 0.000 1.352 242 T HN 0.170 nan 8.240 nan 0.000 0.498 243 W N -0.384 120.583 121.300 -0.555 0.000 2.902 243 W HA 0.776 5.437 4.660 0.001 0.000 0.346 243 W C -0.857 175.354 176.519 -0.514 0.000 1.139 243 W CA -1.319 55.721 57.345 -0.508 0.000 1.139 243 W CB 0.798 29.976 29.460 -0.470 0.000 1.439 243 W HN 0.906 nan 8.180 nan 0.000 0.558 244 Y N 1.680 121.996 120.300 0.026 0.000 2.534 244 Y HA 0.775 5.326 4.550 0.003 0.000 0.329 244 Y C -1.099 174.933 175.900 0.219 0.000 1.154 244 Y CA -1.433 56.742 58.100 0.125 0.000 1.192 244 Y CB 1.466 39.998 38.460 0.121 0.000 1.275 244 Y HN 0.376 nan 8.280 nan 0.000 0.491 245 L N 5.087 126.105 121.223 -0.341 0.000 2.830 245 L HA 0.393 4.734 4.340 0.002 0.000 0.259 245 L C -1.199 175.408 176.870 -0.438 0.000 0.943 245 L CA -0.510 54.238 54.840 -0.153 0.000 0.997 245 L CB 1.122 43.227 42.059 0.077 0.000 1.427 245 L HN 0.861 nan 8.230 nan 0.000 0.456 246 R N 3.643 123.986 120.500 -0.262 0.000 2.668 246 R HA 0.918 5.259 4.340 0.002 0.000 0.268 246 R C -0.710 175.483 176.300 -0.178 0.000 1.232 246 R CA 0.238 56.169 56.100 -0.282 0.000 1.166 246 R CB 1.079 31.322 30.300 -0.095 0.000 1.179 246 R HN 1.020 nan 8.270 nan 0.000 0.606 247 A N 1.062 123.825 122.820 -0.095 0.000 1.715 247 A HA 0.161 4.482 4.320 0.002 0.000 0.273 247 A C -0.479 177.211 177.584 0.176 0.000 1.136 247 A CA -0.446 51.584 52.037 -0.011 0.000 0.907 247 A CB -0.443 18.498 19.000 -0.098 0.000 1.152 247 A HN 0.772 nan 8.150 nan 0.000 0.375 248 T N 0.466 115.080 114.554 0.100 0.000 2.847 248 T HA 0.781 5.132 4.350 0.002 0.000 0.279 248 T C -0.058 174.633 174.700 -0.016 0.000 0.984 248 T CA -0.685 61.458 62.100 0.072 0.000 0.988 248 T CB 1.307 70.158 68.868 -0.029 0.000 1.040 248 T HN 1.387 nan 8.240 nan 0.000 0.528 249 L N 1.363 122.389 121.223 -0.327 0.000 2.431 249 L HA 0.535 4.876 4.340 0.002 0.000 0.266 249 L C -1.761 174.854 176.870 -0.424 0.000 0.978 249 L CA -0.497 54.042 54.840 -0.502 0.000 0.822 249 L CB 2.146 43.479 42.059 -1.210 0.000 1.310 249 L HN 0.809 nan 8.230 nan 0.000 0.409 250 D N 3.550 123.775 120.400 -0.291 0.000 2.349 250 D HA 0.624 5.265 4.640 0.002 0.000 0.232 250 D C -0.506 175.656 176.300 -0.231 0.000 1.071 250 D CA 0.162 54.021 54.000 -0.234 0.000 0.832 250 D CB 2.494 43.203 40.800 -0.151 0.000 1.086 250 D HN 0.276 nan 8.370 nan 0.000 0.504 251 V N 0.698 120.461 119.914 -0.252 0.000 3.232 251 V HA 0.795 4.917 4.120 0.002 0.000 0.303 251 V C -1.268 174.723 176.094 -0.171 0.000 1.311 251 V CA -0.817 61.356 62.300 -0.211 0.000 1.061 251 V CB 2.204 33.872 31.823 -0.259 0.000 1.085 251 V HN 0.579 nan 8.190 nan 0.000 0.447 252 A N 1.545 124.291 122.820 -0.123 0.000 2.316 252 A HA 0.485 4.807 4.320 0.002 0.000 0.284 252 A C 0.923 178.464 177.584 -0.071 0.000 1.115 252 A CA 0.242 52.228 52.037 -0.085 0.000 0.812 252 A CB 0.211 19.177 19.000 -0.057 0.000 1.064 252 A HN 0.985 nan 8.150 nan 0.000 0.489 253 D N 2.211 122.585 120.400 -0.044 0.000 2.600 253 D HA -0.311 4.330 4.640 0.002 0.000 0.194 253 D C 1.834 178.140 176.300 0.011 0.000 1.040 253 D CA 2.532 56.526 54.000 -0.009 0.000 0.871 253 D CB -0.821 39.983 40.800 0.006 0.000 0.973 253 D HN 0.710 nan 8.370 nan 0.000 0.470 254 G N 1.492 110.297 108.800 0.009 0.000 2.505 254 G HA2 -0.250 3.711 3.960 0.002 0.000 0.214 254 G HA3 -0.250 3.711 3.960 0.002 0.000 0.214 254 G C 1.253 176.167 174.900 0.024 0.000 1.237 254 G CA 1.132 46.247 45.100 0.025 0.000 0.802 254 G HN 0.307 nan 8.290 nan 0.000 0.549 255 E N 1.674 121.871 120.200 -0.004 0.000 2.352 255 E HA -0.222 4.130 4.350 0.002 0.000 0.203 255 E C 2.404 178.984 176.600 -0.033 0.000 1.024 255 E CA 1.063 57.454 56.400 -0.015 0.000 0.842 255 E CB -0.969 28.707 29.700 -0.041 0.000 0.753 255 E HN 0.407 nan 8.360 nan 0.000 0.508 256 A N 2.659 125.445 122.820 -0.057 0.000 1.829 256 A HA 0.038 4.359 4.320 0.002 0.000 0.216 256 A C 1.677 179.313 177.584 0.087 0.000 1.207 256 A CA 1.475 53.426 52.037 -0.142 0.000 0.622 256 A CB -1.117 17.775 19.000 -0.180 0.000 0.846 256 A HN 0.417 nan 8.150 nan 0.000 0.447 257 A N -1.294 121.693 122.820 0.277 0.000 2.583 257 A HA 0.386 4.708 4.320 0.002 0.000 0.249 257 A C 1.483 179.206 177.584 0.231 0.000 1.035 257 A CA 1.090 53.324 52.037 0.327 0.000 0.777 257 A CB -1.134 18.001 19.000 0.226 0.000 0.942 257 A HN 2.449 nan 8.150 nan 0.000 0.516 258 G N 1.298 110.269 108.800 0.285 0.000 2.192 258 G HA2 -0.129 3.832 3.960 0.002 0.000 0.193 258 G HA3 -0.129 3.832 3.960 0.002 0.000 0.193 258 G C -0.088 174.968 174.900 0.260 0.000 0.999 258 G CA 0.048 45.300 45.100 0.253 0.000 0.659 258 G HN 0.814 nan 8.290 nan 0.000 0.503 259 L N 1.355 122.751 121.223 0.288 0.000 2.334 259 L HA 0.831 5.172 4.340 0.002 0.000 0.270 259 L C 0.681 177.723 176.870 0.287 0.000 1.018 259 L CA -0.330 54.662 54.840 0.253 0.000 0.811 259 L CB 2.079 44.255 42.059 0.194 0.000 1.271 259 L HN 0.418 nan 8.230 nan 0.000 0.443 260 S N -0.486 115.302 115.700 0.147 0.000 2.685 260 S HA 0.460 4.932 4.470 0.002 0.000 0.282 260 S C -1.235 173.264 174.600 -0.169 0.000 1.159 260 S CA -0.824 57.307 58.200 -0.115 0.000 0.833 260 S CB 1.779 64.485 63.200 -0.823 0.000 1.151 260 S HN 0.610 nan 8.310 nan 0.000 0.485 261 c N 1.899 120.244 118.600 -0.425 0.000 2.294 261 c HA 0.752 5.323 4.570 0.002 0.000 0.319 261 c C 0.157 174.057 174.090 -0.317 0.000 1.164 261 c CA -0.344 55.613 56.329 -0.621 0.000 1.497 261 c CB -0.589 41.341 42.510 -0.967 0.000 2.061 261 c HN 0.942 nan 8.230 nan 0.000 0.438 262 R N 3.402 123.794 120.500 -0.179 0.000 2.582 262 R HA 0.633 4.974 4.340 0.002 0.000 0.271 262 R C -0.942 175.347 176.300 -0.018 0.000 1.078 262 R CA 0.054 56.106 56.100 -0.079 0.000 1.127 262 R CB 0.665 30.951 30.300 -0.023 0.000 1.038 262 R HN 0.513 nan 8.270 nan 0.000 0.500 263 V N 5.306 125.203 119.914 -0.028 0.000 2.629 263 V HA 0.238 4.359 4.120 0.002 0.000 0.263 263 V C -0.398 175.693 176.094 -0.005 0.000 0.959 263 V CA -1.014 61.286 62.300 0.001 0.000 0.869 263 V CB 0.817 32.606 31.823 -0.057 0.000 1.060 263 V HN 0.730 nan 8.190 nan 0.000 0.474 264 K N 1.962 122.361 120.400 -0.002 0.000 2.136 264 K HA 0.539 4.861 4.320 0.002 0.000 0.237 264 K C -0.163 176.499 176.600 0.104 0.000 1.048 264 K CA -0.383 55.873 56.287 -0.052 0.000 0.880 264 K CB 0.983 33.328 32.500 -0.259 0.000 1.105 264 K HN 0.843 nan 8.250 nan 0.000 0.507 265 H N -1.449 117.596 119.070 -0.041 0.000 2.967 265 H HA -0.077 4.480 4.556 0.003 0.000 0.279 265 H C 0.438 175.775 175.328 0.015 0.000 1.227 265 H CA 0.198 56.241 56.048 -0.009 0.000 1.549 265 H CB 0.927 30.691 29.762 0.003 0.000 1.984 265 H HN 0.652 nan 8.280 nan 0.000 0.505 266 S N 1.618 117.218 115.700 -0.168 0.000 2.440 266 S HA -0.176 4.295 4.470 0.002 0.000 0.238 266 S C 1.544 175.961 174.600 -0.306 0.000 1.010 266 S CA 1.380 59.460 58.200 -0.200 0.000 0.972 266 S CB -0.243 62.893 63.200 -0.107 0.000 0.774 266 S HN 0.534 nan 8.310 nan 0.000 0.501 267 S N -0.576 114.737 115.700 -0.645 0.000 2.597 267 S HA 0.388 4.860 4.470 0.002 0.000 0.224 267 S C 0.974 175.521 174.600 -0.089 0.000 0.955 267 S CA -0.440 57.569 58.200 -0.318 0.000 0.933 267 S CB 0.078 63.106 63.200 -0.287 0.000 0.788 267 S HN 0.312 nan 8.310 nan 0.000 0.488 268 L N 1.063 122.255 121.223 -0.053 0.000 2.685 268 L HA 0.454 4.795 4.340 0.002 0.000 0.235 268 L C 0.105 176.972 176.870 -0.005 0.000 1.070 268 L CA 0.594 55.444 54.840 0.017 0.000 0.888 268 L CB -0.497 41.600 42.059 0.063 0.000 1.203 268 L HN 0.353 nan 8.230 nan 0.000 0.499 269 E N -0.242 119.943 120.200 -0.026 0.000 2.442 269 E HA -0.202 4.149 4.350 0.002 0.000 0.177 269 E C 1.139 177.722 176.600 -0.029 0.000 1.505 269 E CA 0.267 56.650 56.400 -0.028 0.000 0.662 269 E CB -1.749 27.940 29.700 -0.019 0.000 1.117 269 E HN 0.523 nan 8.360 nan 0.000 0.375 270 G N 0.936 109.708 108.800 -0.045 0.000 2.284 270 G HA2 -0.412 3.549 3.960 0.002 0.000 0.268 270 G HA3 -0.412 3.549 3.960 0.002 0.000 0.268 270 G C 0.459 175.333 174.900 -0.044 0.000 0.980 270 G CA 0.840 45.906 45.100 -0.056 0.000 0.631 270 G HN 0.398 nan 8.290 nan 0.000 0.548 271 Q N 2.228 122.015 119.800 -0.023 0.000 3.247 271 Q HA 0.230 4.572 4.340 0.002 0.000 0.326 271 Q C 0.096 176.095 176.000 -0.001 0.000 1.402 271 Q CA -0.000 55.799 55.803 -0.007 0.000 0.994 271 Q CB -0.019 28.723 28.738 0.007 0.000 1.647 271 Q HN 0.584 nan 8.270 nan 0.000 0.523 272 D N 0.606 120.991 120.400 -0.025 0.000 2.341 272 D HA 0.006 4.647 4.640 0.002 0.000 0.235 272 D C 0.209 176.508 176.300 -0.002 0.000 1.265 272 D CA 0.145 54.127 54.000 -0.030 0.000 0.888 272 D CB 0.833 41.582 40.800 -0.084 0.000 1.192 272 D HN 0.143 nan 8.370 nan 0.000 0.462 273 I N 0.592 121.159 120.570 -0.004 0.000 2.336 273 I HA 0.265 4.436 4.170 0.002 0.000 0.292 273 I C -0.103 176.003 176.117 -0.019 0.000 0.991 273 I CA -0.202 61.104 61.300 0.010 0.000 1.227 273 I CB 0.856 38.867 38.000 0.018 0.000 1.366 273 I HN 0.122 nan 8.210 nan 0.000 0.466 274 I N 7.191 127.767 120.570 0.011 0.000 2.498 274 I HA 0.392 4.564 4.170 0.002 0.000 0.290 274 I C -1.340 174.800 176.117 0.037 0.000 1.032 274 I CA -0.886 60.398 61.300 -0.027 0.000 1.073 274 I CB 1.913 39.924 38.000 0.017 0.000 1.251 274 I HN 0.152 nan 8.210 nan 0.000 0.426 275 L N 7.023 128.217 121.223 -0.048 0.000 2.406 275 L HA 0.433 4.775 4.340 0.002 0.000 0.270 275 L C -0.609 176.314 176.870 0.089 0.000 0.982 275 L CA -0.474 54.417 54.840 0.084 0.000 0.843 275 L CB 0.924 43.018 42.059 0.059 0.000 1.225 275 L HN 0.289 nan 8.230 nan 0.000 0.412 276 Y N 0.988 121.367 120.300 0.131 0.000 2.301 276 Y HA 0.097 4.649 4.550 0.002 0.000 0.328 276 Y C 0.387 176.445 175.900 0.264 0.000 1.242 276 Y CA -0.215 58.006 58.100 0.203 0.000 1.323 276 Y CB 0.810 39.351 38.460 0.134 0.000 1.266 276 Y HN 0.570 nan 8.280 nan 0.000 0.527 277 W N 4.804 126.295 121.300 0.318 0.000 2.290 277 W HA 0.310 4.971 4.660 0.002 0.000 0.408 277 W C 0.264 176.894 176.519 0.185 0.000 0.966 277 W CA -0.602 56.892 57.345 0.248 0.000 1.579 277 W CB -0.121 29.455 29.460 0.193 0.000 1.662 277 W HN 0.749 nan 8.180 nan 0.000 0.341 278 G N 6.124 114.690 108.800 -0.391 0.000 2.466 278 G HA2 0.250 4.211 3.960 0.002 0.000 0.279 278 G HA3 0.250 4.211 3.960 0.002 0.000 0.279 278 G C -2.559 172.073 174.900 -0.447 0.000 1.410 278 G CA -0.604 44.309 45.100 -0.313 0.000 1.065 278 G HN 0.356 nan 8.290 nan 0.000 0.547 279 P HA 0.389 nan 4.420 nan 0.000 0.292 279 P C 0.838 178.065 177.300 -0.122 0.000 1.311 279 P CA 0.464 63.476 63.100 -0.147 0.000 0.995 279 P CB 1.834 33.504 31.700 -0.049 0.000 1.387 280 G N 1.352 110.123 108.800 -0.048 0.000 3.517 280 G HA2 -0.409 3.552 3.960 0.002 0.000 0.372 280 G HA3 -0.409 3.552 3.960 0.002 0.000 0.372 280 G C 0.974 175.854 174.900 -0.034 0.000 1.874 280 G CA 1.390 46.478 45.100 -0.021 0.000 2.017 280 G HN 0.827 nan 8.290 nan 0.000 0.877 281 S N 2.642 118.312 115.700 -0.051 0.000 3.800 281 S HA 0.410 4.881 4.470 0.002 0.000 0.174 281 S C 1.364 175.925 174.600 -0.065 0.000 1.061 281 S CA 0.948 59.121 58.200 -0.044 0.000 0.993 281 S CB -1.617 61.557 63.200 -0.043 0.000 1.535 281 S HN 2.327 nan 8.310 nan 0.000 0.457 282 G N 1.408 110.185 108.800 -0.038 0.000 3.233 282 G HA2 0.243 4.204 3.960 0.002 0.000 0.734 282 G HA3 0.243 4.204 3.960 0.002 0.000 0.734 282 G C 0.228 175.056 174.900 -0.120 0.000 1.583 282 G CA -0.324 44.768 45.100 -0.014 0.000 1.133 282 G HN 1.713 nan 8.290 nan 0.000 0.570 283 G N 0.000 108.791 108.800 -0.015 0.000 5.446 283 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 283 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 283 G CA 0.000 nan 45.100 nan 0.000 0.502 283 G HN 0.000 nan 8.290 nan 0.000 0.925