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 1yfe_1_A DATA FIRST_RESID 4 DATA SEQUENCE VRSEKDSMGA IDVPADKLWG AQTQRSLEHF RISTEKMPTS LIHALALTKR DATA SEQUENCE AAAKVNEDLG LLSEEKASAI RQAADEVLAG QHDDEFPLAI WQTGSGTQSN DATA SEQUENCE MNMNEVLANR ASELLGGVRG MERKVHPNDD VNKSQSSNDV FPTAMHVAAL DATA SEQUENCE LALRKQLIPQ LKTLTQTLNE KSRAFADIVK IGRTHLQDAT PLTLGQEISG DATA SEQUENCE WVAMLEHNLK HIEYSLPHVA ELALGGTAVG TGLNTHPEYA RRVADELAVI DATA SEQUENCE TCAPFVTAPN KFEALATCDA LVQAHGALKG LAASLMKIAN DVRWLASGPR DATA SEQUENCE CGIGEISIPE NEPGSSIMPG KVNPTQCEAL TMLCCQVMGN DVAINMGGAS DATA SEQUENCE GNFELNVFRP MVIHNFLQSV RLLADGMESF NKHCAVGIEP NRERINQLLN DATA SEQUENCE ESLMLVTALN THIGYDKAAE IAKKAHKEGL TLKAAALALG YLSEAEFDSW DATA SEQUENCE VRPEQMV 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.058 176.094 -0.061 0.000 1.182 4 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 4 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 5 R N 0.547 121.012 120.500 -0.059 0.000 2.678 5 R HA 0.528 4.868 4.340 -0.000 0.000 0.267 5 R C -1.486 174.790 176.300 -0.041 0.000 1.173 5 R CA 0.266 56.333 56.100 -0.056 0.000 1.061 5 R CB 1.849 32.099 30.300 -0.082 0.000 1.262 5 R HN 1.364 nan 8.270 nan 0.000 0.427 6 S N 3.166 118.850 115.700 -0.027 0.000 2.405 6 S HA 0.163 4.633 4.470 -0.000 0.000 0.291 6 S C -0.270 174.322 174.600 -0.014 0.000 1.137 6 S CA -0.277 57.914 58.200 -0.015 0.000 1.061 6 S CB 0.430 63.624 63.200 -0.009 0.000 1.001 6 S HN 0.518 nan 8.310 nan 0.000 0.507 7 E N 3.066 123.262 120.200 -0.007 0.000 2.250 7 E HA 0.378 4.728 4.350 -0.000 0.000 0.265 7 E C -0.393 176.210 176.600 0.005 0.000 1.033 7 E CA -0.568 55.829 56.400 -0.005 0.000 0.888 7 E CB 1.518 31.222 29.700 0.007 0.000 1.151 7 E HN 0.567 nan 8.360 nan 0.000 0.412 8 K N 1.614 122.015 120.400 0.002 0.000 2.468 8 K HA 0.258 4.578 4.320 -0.000 0.000 0.252 8 K C -1.639 174.968 176.600 0.013 0.000 0.932 8 K CA -0.516 55.776 56.287 0.010 0.000 0.794 8 K CB 1.267 33.772 32.500 0.009 0.000 1.241 8 K HN 0.480 nan 8.250 nan 0.000 0.428 9 D N 0.561 120.975 120.400 0.023 0.000 2.614 9 D HA 0.154 4.794 4.640 -0.000 0.000 0.264 9 D C 0.662 176.982 176.300 0.035 0.000 1.092 9 D CA -0.617 53.402 54.000 0.031 0.000 1.071 9 D CB 1.058 41.880 40.800 0.035 0.000 1.443 9 D HN 0.357 nan 8.370 nan 0.000 0.528 10 S N -0.786 114.938 115.700 0.039 0.000 2.462 10 S HA -0.230 4.240 4.470 -0.000 0.000 0.243 10 S C 1.512 176.129 174.600 0.028 0.000 1.003 10 S CA 0.957 59.178 58.200 0.034 0.000 0.970 10 S CB -0.630 62.590 63.200 0.034 0.000 0.762 10 S HN 0.528 nan 8.310 nan 0.000 0.510 11 M N 0.934 120.552 119.600 0.031 0.000 2.465 11 M HA 0.309 4.789 4.480 -0.000 0.000 0.249 11 M C 1.201 177.517 176.300 0.026 0.000 1.130 11 M CA 0.557 55.874 55.300 0.029 0.000 1.067 11 M CB 0.541 33.163 32.600 0.038 0.000 1.394 11 M HN 0.642 nan 8.290 nan 0.000 0.483 12 G N 0.332 109.147 108.800 0.025 0.000 2.293 12 G HA2 0.236 4.196 3.960 -0.000 0.000 0.282 12 G HA3 0.236 4.196 3.960 -0.000 0.000 0.282 12 G C -1.802 173.110 174.900 0.020 0.000 1.299 12 G CA -0.529 44.584 45.100 0.021 0.000 1.018 12 G HN 0.335 nan 8.290 nan 0.000 0.478 13 A N -0.559 122.270 122.820 0.016 0.000 2.312 13 A HA 0.884 5.204 4.320 -0.000 0.000 0.328 13 A C -0.250 177.343 177.584 0.015 0.000 1.158 13 A CA -0.144 51.901 52.037 0.014 0.000 0.821 13 A CB 1.119 20.124 19.000 0.008 0.000 1.170 13 A HN 1.882 nan 8.150 nan 0.000 0.490 14 I N 0.645 121.226 120.570 0.017 0.000 2.802 14 I HA 0.318 4.488 4.170 -0.000 0.000 0.298 14 I C -1.423 174.705 176.117 0.020 0.000 1.176 14 I CA -0.830 60.482 61.300 0.019 0.000 1.025 14 I CB 2.122 40.137 38.000 0.025 0.000 1.243 14 I HN 0.565 nan 8.210 nan 0.000 0.424 15 D N 5.907 126.317 120.400 0.017 0.000 2.348 15 D HA 0.344 4.984 4.640 -0.000 0.000 0.253 15 D C -0.665 175.652 176.300 0.029 0.000 1.161 15 D CA 0.277 54.284 54.000 0.011 0.000 0.876 15 D CB 1.782 42.586 40.800 0.005 0.000 1.160 15 D HN 0.126 nan 8.370 nan 0.000 0.459 16 V N 4.348 124.262 119.914 0.001 0.000 2.656 16 V HA 0.288 4.408 4.120 -0.000 0.000 0.307 16 V C -2.301 173.723 176.094 -0.116 0.000 1.051 16 V CA -2.072 60.217 62.300 -0.018 0.000 0.893 16 V CB 2.280 34.074 31.823 -0.048 0.000 0.999 16 V HN 0.343 nan 8.190 nan 0.000 0.426 17 P HA 0.045 nan 4.420 nan 0.000 0.260 17 P C 0.653 177.798 177.300 -0.257 0.000 1.185 17 P CA 0.391 63.372 63.100 -0.199 0.000 0.763 17 P CB 0.738 32.291 31.700 -0.246 0.000 0.776 18 A N 4.968 127.689 122.820 -0.166 0.000 1.948 18 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 18 A C 1.577 179.057 177.584 -0.174 0.000 1.177 18 A CA 2.049 53.996 52.037 -0.149 0.000 0.636 18 A CB -0.982 17.960 19.000 -0.097 0.000 0.815 18 A HN 0.624 nan 8.150 nan 0.000 0.449 19 D N -0.992 119.301 120.400 -0.177 0.000 2.324 19 D HA 0.024 4.664 4.640 -0.000 0.000 0.235 19 D C -0.029 176.123 176.300 -0.246 0.000 1.095 19 D CA 0.283 54.184 54.000 -0.166 0.000 0.871 19 D CB 0.033 40.764 40.800 -0.114 0.000 0.906 19 D HN 0.100 nan 8.370 nan 0.000 0.522 20 K N 0.407 120.566 120.400 -0.402 0.000 2.208 20 K HA 0.377 4.697 4.320 -0.000 0.000 0.247 20 K C 0.961 177.271 176.600 -0.485 0.000 0.953 20 K CA -0.805 55.108 56.287 -0.624 0.000 0.837 20 K CB 2.324 33.990 32.500 -1.389 0.000 1.131 20 K HN -0.017 nan 8.250 nan 0.000 0.431 21 L N 0.242 121.242 121.223 -0.373 0.000 2.554 21 L HA 0.131 4.471 4.340 -0.000 0.000 0.225 21 L C 0.485 177.269 176.870 -0.144 0.000 1.104 21 L CA -0.193 54.512 54.840 -0.225 0.000 0.866 21 L CB 0.011 41.959 42.059 -0.184 0.000 1.047 21 L HN 0.582 nan 8.230 nan 0.000 0.468 22 W N 0.341 121.544 121.300 -0.162 0.000 2.093 22 W HA 0.546 5.206 4.660 -0.000 0.000 0.352 22 W C 0.639 177.098 176.519 -0.099 0.000 1.294 22 W CA -0.723 56.533 57.345 -0.148 0.000 1.290 22 W CB -0.233 29.131 29.460 -0.160 0.000 1.149 22 W HN -0.150 nan 8.180 nan 0.000 0.606 23 G N -0.117 108.847 108.800 0.273 0.000 2.782 23 G HA2 0.449 4.409 3.960 -0.000 0.000 0.201 23 G HA3 0.449 4.409 3.960 -0.000 0.000 0.201 23 G C 0.645 175.678 174.900 0.222 0.000 1.374 23 G CA -0.416 44.777 45.100 0.155 0.000 1.039 23 G HN 0.942 nan 8.290 nan 0.000 0.576 24 A N -1.071 121.813 122.820 0.107 0.000 1.873 24 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 24 A C 2.268 179.895 177.584 0.072 0.000 1.186 24 A CA 1.933 54.023 52.037 0.089 0.000 0.616 24 A CB -0.713 18.315 19.000 0.047 0.000 0.823 24 A HN 0.617 nan 8.150 nan 0.000 0.442 25 Q N -0.716 119.116 119.800 0.054 0.000 2.135 25 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 25 Q C 2.132 178.136 176.000 0.007 0.000 0.981 25 Q CA 1.926 57.752 55.803 0.039 0.000 0.856 25 Q CB -0.553 28.208 28.738 0.038 0.000 0.902 25 Q HN 0.658 nan 8.270 nan 0.000 0.425 26 T N 0.875 115.413 114.554 -0.027 0.000 2.777 26 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 26 T C 1.786 176.321 174.700 -0.276 0.000 1.040 26 T CA 1.491 63.476 62.100 -0.191 0.000 1.141 26 T CB -0.176 68.498 68.868 -0.323 0.000 0.868 26 T HN 0.190 nan 8.240 nan 0.000 0.444 27 Q N 1.410 121.146 119.800 -0.106 0.000 2.084 27 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 27 Q C 2.251 178.214 176.000 -0.062 0.000 0.978 27 Q CA 1.653 57.461 55.803 0.008 0.000 0.844 27 Q CB -0.251 28.629 28.738 0.236 0.000 0.898 27 Q HN 0.440 nan 8.270 nan 0.000 0.426 28 R N -0.915 119.553 120.500 -0.055 0.000 2.092 28 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 28 R C 2.108 178.283 176.300 -0.209 0.000 1.119 28 R CA 1.495 57.515 56.100 -0.133 0.000 0.970 28 R CB -0.130 30.158 30.300 -0.021 0.000 0.864 28 R HN 0.245 nan 8.270 nan 0.000 0.440 29 S N 0.995 116.675 115.700 -0.034 0.000 2.402 29 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 29 S C 1.628 176.252 174.600 0.041 0.000 1.021 29 S CA 0.720 58.988 58.200 0.115 0.000 0.974 29 S CB -0.221 63.074 63.200 0.158 0.000 0.800 29 S HN 0.238 nan 8.310 nan 0.000 0.484 30 L N 1.752 122.923 121.223 -0.088 0.000 2.187 30 L HA -0.083 4.257 4.340 -0.000 0.000 0.213 30 L C 1.760 178.574 176.870 -0.094 0.000 1.100 30 L CA 1.733 56.511 54.840 -0.104 0.000 0.765 30 L CB -0.452 41.497 42.059 -0.184 0.000 0.904 30 L HN 0.140 nan 8.230 nan 0.000 0.437 31 E N -2.231 117.853 120.200 -0.194 0.000 2.216 31 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 31 E C 1.873 178.319 176.600 -0.256 0.000 0.973 31 E CA 0.728 56.986 56.400 -0.237 0.000 0.851 31 E CB -0.027 29.477 29.700 -0.327 0.000 0.804 31 E HN 0.630 nan 8.360 nan 0.000 0.477 32 H N -1.634 117.313 119.070 -0.205 0.000 2.512 32 H HA 0.127 4.683 4.556 -0.000 0.000 0.279 32 H C -0.058 174.866 175.328 -0.674 0.000 0.999 32 H CA 0.373 56.136 56.048 -0.474 0.000 1.283 32 H CB 0.319 29.676 29.762 -0.676 0.000 1.421 32 H HN 0.037 nan 8.280 nan 0.000 0.554 33 F N 0.814 120.810 119.950 0.076 0.000 2.530 33 F HA 0.326 4.853 4.527 -0.000 0.000 0.318 33 F C 0.065 175.889 175.800 0.040 0.000 1.356 33 F CA -0.595 57.439 58.000 0.056 0.000 1.135 33 F CB 0.585 39.610 39.000 0.041 0.000 1.315 33 F HN -0.173 nan 8.300 nan 0.000 0.549 34 R N 2.135 122.713 120.500 0.129 0.000 3.657 34 R HA 0.404 4.744 4.340 -0.000 0.000 0.220 34 R C -0.613 175.752 176.300 0.109 0.000 1.548 34 R CA -0.010 56.145 56.100 0.093 0.000 1.465 34 R CB 0.045 30.367 30.300 0.037 0.000 1.330 34 R HN 0.427 nan 8.270 nan 0.000 0.707 35 I N 0.641 121.315 120.570 0.173 0.000 2.382 35 I HA 0.137 4.307 4.170 -0.000 0.000 0.286 35 I C 0.707 176.931 176.117 0.178 0.000 1.002 35 I CA -0.329 61.060 61.300 0.148 0.000 1.135 35 I CB 1.667 39.772 38.000 0.175 0.000 1.288 35 I HN 0.477 nan 8.210 nan 0.000 0.448 36 S N 4.241 119.985 115.700 0.074 0.000 3.245 36 S HA -0.267 4.203 4.470 -0.000 0.000 0.631 36 S C 0.961 175.639 174.600 0.130 0.000 2.821 36 S CA 1.619 59.867 58.200 0.079 0.000 3.266 36 S CB -0.729 62.499 63.200 0.047 0.000 0.314 36 S HN 1.011 nan 8.310 nan 0.000 1.621 37 T N -1.393 113.250 114.554 0.148 0.000 3.058 37 T HA 0.481 4.831 4.350 -0.000 0.000 0.278 37 T C -0.198 174.576 174.700 0.124 0.000 0.974 37 T CA 0.398 62.570 62.100 0.120 0.000 0.893 37 T CB 0.133 69.055 68.868 0.090 0.000 1.138 37 T HN 0.509 nan 8.240 nan 0.000 0.529 38 E N 2.480 122.786 120.200 0.177 0.000 2.290 38 E HA 0.466 4.816 4.350 -0.000 0.000 0.277 38 E C 0.057 176.622 176.600 -0.057 0.000 1.035 38 E CA -0.125 56.317 56.400 0.070 0.000 0.873 38 E CB 0.650 30.357 29.700 0.011 0.000 1.029 38 E HN 0.186 nan 8.360 nan 0.000 0.419 39 K N 1.841 122.220 120.400 -0.035 0.000 2.316 39 K HA 0.463 4.783 4.320 -0.000 0.000 0.234 39 K C 0.134 176.702 176.600 -0.052 0.000 1.054 39 K CA -1.015 55.242 56.287 -0.051 0.000 0.879 39 K CB 0.704 33.211 32.500 0.012 0.000 1.252 39 K HN 0.414 nan 8.250 nan 0.000 0.471 40 M N 3.127 122.704 119.600 -0.038 0.000 2.239 40 M HA 0.142 4.622 4.480 -0.000 0.000 0.348 40 M C -1.878 174.418 176.300 -0.006 0.000 1.239 40 M CA -1.564 53.726 55.300 -0.017 0.000 1.114 40 M CB -0.431 32.166 32.600 -0.005 0.000 1.641 40 M HN 0.225 nan 8.290 nan 0.000 0.453 41 P HA 0.143 nan 4.420 nan 0.000 0.275 41 P C 0.349 177.593 177.300 -0.094 0.000 1.228 41 P CA -0.091 62.994 63.100 -0.025 0.000 0.786 41 P CB 0.359 32.053 31.700 -0.010 0.000 0.927 42 T N 1.119 115.594 114.554 -0.131 0.000 2.685 42 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 42 T C 1.900 176.344 174.700 -0.426 0.000 1.034 42 T CA 2.471 64.401 62.100 -0.283 0.000 1.149 42 T CB -0.774 67.917 68.868 -0.295 0.000 0.860 42 T HN 0.674 nan 8.240 nan 0.000 0.449 43 S N 1.739 117.282 115.700 -0.262 0.000 2.399 43 S HA 0.007 4.477 4.470 -0.000 0.000 0.231 43 S C 2.030 176.562 174.600 -0.113 0.000 1.022 43 S CA 0.473 58.566 58.200 -0.179 0.000 0.983 43 S CB -0.616 62.535 63.200 -0.082 0.000 0.803 43 S HN 0.342 nan 8.310 nan 0.000 0.480 44 L N 1.517 122.672 121.223 -0.113 0.000 2.044 44 L HA 0.134 4.474 4.340 -0.000 0.000 0.205 44 L C 2.295 179.091 176.870 -0.122 0.000 1.075 44 L CA 1.617 56.389 54.840 -0.113 0.000 0.747 44 L CB -0.984 41.020 42.059 -0.093 0.000 0.903 44 L HN 0.357 nan 8.230 nan 0.000 0.435 45 I N -0.449 120.026 120.570 -0.158 0.000 2.208 45 I HA -0.376 3.794 4.170 -0.000 0.000 0.245 45 I C 2.417 178.491 176.117 -0.070 0.000 1.097 45 I CA 1.398 62.555 61.300 -0.237 0.000 1.363 45 I CB -0.396 37.364 38.000 -0.400 0.000 1.051 45 I HN 0.398 nan 8.210 nan 0.000 0.413 46 H N -0.057 118.924 119.070 -0.149 0.000 2.428 46 H HA -0.024 4.532 4.556 -0.000 0.000 0.296 46 H C 2.349 177.630 175.328 -0.078 0.000 1.062 46 H CA 0.706 56.700 56.048 -0.089 0.000 1.350 46 H CB 0.140 29.875 29.762 -0.045 0.000 1.403 46 H HN 0.372 nan 8.280 nan 0.000 0.533 47 A N 1.071 123.911 122.820 0.035 0.000 1.969 47 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 47 A C 2.213 179.754 177.584 -0.071 0.000 1.169 47 A CA 0.809 52.827 52.037 -0.032 0.000 0.635 47 A CB -0.379 18.582 19.000 -0.066 0.000 0.810 47 A HN 0.245 nan 8.150 nan 0.000 0.445 48 L N -0.462 120.716 121.223 -0.075 0.000 2.109 48 L HA 0.045 4.385 4.340 -0.000 0.000 0.207 48 L C 2.635 179.485 176.870 -0.033 0.000 1.086 48 L CA 1.841 56.643 54.840 -0.063 0.000 0.760 48 L CB -0.777 41.248 42.059 -0.057 0.000 0.910 48 L HN 0.336 nan 8.230 nan 0.000 0.437 49 A N -0.836 121.966 122.820 -0.030 0.000 1.898 49 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 49 A C 2.268 179.843 177.584 -0.015 0.000 1.181 49 A CA 1.594 53.626 52.037 -0.009 0.000 0.620 49 A CB -0.765 18.225 19.000 -0.018 0.000 0.819 49 A HN 0.430 nan 8.150 nan 0.000 0.442 50 L N -0.503 120.704 121.223 -0.027 0.000 2.079 50 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 50 L C 2.776 179.613 176.870 -0.057 0.000 1.081 50 L CA 1.775 56.593 54.840 -0.036 0.000 0.752 50 L CB -0.656 41.381 42.059 -0.038 0.000 0.896 50 L HN 0.382 nan 8.230 nan 0.000 0.433 51 T N -0.969 113.543 114.554 -0.071 0.000 2.737 51 T HA -0.137 4.213 4.350 -0.000 0.000 0.265 51 T C 1.923 176.603 174.700 -0.035 0.000 1.038 51 T CA 0.874 62.925 62.100 -0.082 0.000 1.144 51 T CB -0.025 68.789 68.868 -0.090 0.000 0.866 51 T HN 0.122 nan 8.240 nan 0.000 0.434 52 K N 1.148 121.544 120.400 -0.006 0.000 2.147 52 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 52 K C 2.323 178.936 176.600 0.021 0.000 1.049 52 K CA 0.970 57.271 56.287 0.023 0.000 0.936 52 K CB -0.325 32.198 32.500 0.038 0.000 0.722 52 K HN 0.330 nan 8.250 nan 0.000 0.446 53 R N 0.613 121.117 120.500 0.007 0.000 2.062 53 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 53 R C 2.126 178.428 176.300 0.002 0.000 1.128 53 R CA 1.333 57.437 56.100 0.007 0.000 0.960 53 R CB -0.175 30.125 30.300 0.000 0.000 0.855 53 R HN 0.109 nan 8.270 nan 0.000 0.432 54 A N 0.781 123.590 122.820 -0.018 0.000 1.930 54 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 54 A C 2.319 179.893 177.584 -0.017 0.000 1.175 54 A CA 1.541 53.559 52.037 -0.032 0.000 0.627 54 A CB -0.607 18.350 19.000 -0.072 0.000 0.815 54 A HN 0.553 nan 8.150 nan 0.000 0.443 55 A N -0.126 122.698 122.820 0.007 0.000 1.930 55 A HA 0.209 4.529 4.320 -0.000 0.000 0.217 55 A C 2.480 180.134 177.584 0.117 0.000 1.175 55 A CA 1.884 53.974 52.037 0.090 0.000 0.627 55 A CB -0.922 18.155 19.000 0.128 0.000 0.815 55 A HN 0.966 nan 8.150 nan 0.000 0.443 56 A N 0.478 123.338 122.820 0.067 0.000 1.858 56 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 56 A C 2.072 179.684 177.584 0.046 0.000 1.190 56 A CA 2.430 54.499 52.037 0.054 0.000 0.617 56 A CB -0.478 18.544 19.000 0.037 0.000 0.827 56 A HN 0.509 nan 8.150 nan 0.000 0.443 57 K N 0.002 120.422 120.400 0.033 0.000 2.063 57 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 57 K C 1.542 178.159 176.600 0.029 0.000 1.048 57 K CA 2.169 58.470 56.287 0.023 0.000 0.928 57 K CB -0.764 31.743 32.500 0.011 0.000 0.713 57 K HN 0.194 nan 8.250 nan 0.000 0.442 58 V N 1.565 121.509 119.914 0.049 0.000 2.379 58 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 58 V C 2.060 178.213 176.094 0.098 0.000 1.044 58 V CA 1.811 64.153 62.300 0.071 0.000 1.036 58 V CB -0.701 31.166 31.823 0.073 0.000 0.664 58 V HN 0.404 nan 8.190 nan 0.000 0.453 59 N N 0.298 119.072 118.700 0.123 0.000 2.069 59 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 59 N C 1.943 177.458 175.510 0.008 0.000 1.031 59 N CA 1.833 54.917 53.050 0.056 0.000 0.852 59 N CB -0.239 38.273 38.487 0.041 0.000 1.018 59 N HN 0.669 nan 8.380 nan 0.000 0.423 60 E N 0.726 120.935 120.200 0.015 0.000 2.085 60 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 60 E C 0.694 177.287 176.600 -0.012 0.000 0.994 60 E CA 1.292 57.692 56.400 0.001 0.000 0.801 60 E CB 0.050 29.755 29.700 0.007 0.000 0.743 60 E HN 0.203 nan 8.360 nan 0.000 0.453 61 D N 0.215 120.610 120.400 -0.009 0.000 2.218 61 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 61 D C 1.308 177.574 176.300 -0.057 0.000 0.976 61 D CA 0.826 54.813 54.000 -0.022 0.000 0.853 61 D CB 0.035 40.828 40.800 -0.012 0.000 0.939 61 D HN 0.263 nan 8.370 nan 0.000 0.481 62 L N -0.529 120.643 121.223 -0.085 0.000 2.728 62 L HA 0.276 4.616 4.340 -0.000 0.000 0.235 62 L C 1.206 178.003 176.870 -0.122 0.000 1.197 62 L CA -0.152 54.579 54.840 -0.181 0.000 0.992 62 L CB -0.149 41.728 42.059 -0.304 0.000 1.263 62 L HN 0.033 nan 8.230 nan 0.000 0.484 63 G N 0.714 109.474 108.800 -0.066 0.000 2.296 63 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.282 63 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.282 63 G C 0.720 175.597 174.900 -0.039 0.000 1.014 63 G CA 0.574 45.648 45.100 -0.042 0.000 0.812 63 G HN 0.462 nan 8.290 nan 0.000 0.508 64 L N -1.939 119.257 121.223 -0.045 0.000 2.585 64 L HA 0.525 4.865 4.340 -0.000 0.000 0.226 64 L C 0.674 177.527 176.870 -0.029 0.000 1.113 64 L CA 0.053 54.867 54.840 -0.043 0.000 0.876 64 L CB 0.347 42.367 42.059 -0.065 0.000 1.072 64 L HN 0.249 nan 8.230 nan 0.000 0.468 65 L N -0.377 120.835 121.223 -0.018 0.000 2.493 65 L HA 0.329 4.669 4.340 -0.000 0.000 0.265 65 L C 0.217 177.085 176.870 -0.004 0.000 0.954 65 L CA -0.332 54.504 54.840 -0.007 0.000 0.844 65 L CB 2.084 44.144 42.059 0.002 0.000 1.302 65 L HN 0.035 nan 8.230 nan 0.000 0.405 66 S N 1.740 117.440 115.700 -0.001 0.000 2.576 66 S HA 0.098 4.568 4.470 -0.000 0.000 0.272 66 S C 1.038 175.640 174.600 0.003 0.000 1.352 66 S CA 0.390 58.590 58.200 0.000 0.000 1.021 66 S CB 0.932 64.133 63.200 0.002 0.000 0.887 66 S HN 0.754 nan 8.310 nan 0.000 0.542 67 E N 1.496 121.698 120.200 0.003 0.000 2.049 67 E HA -0.273 4.077 4.350 -0.000 0.000 0.198 67 E C 1.997 178.601 176.600 0.007 0.000 1.007 67 E CA 2.372 58.775 56.400 0.005 0.000 0.809 67 E CB -0.433 29.269 29.700 0.003 0.000 0.749 67 E HN 0.947 nan 8.360 nan 0.000 0.450 68 E N -0.069 120.135 120.200 0.007 0.000 2.072 68 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 68 E C 2.128 178.735 176.600 0.011 0.000 0.985 68 E CA 1.112 57.517 56.400 0.009 0.000 0.801 68 E CB -0.217 29.488 29.700 0.008 0.000 0.750 68 E HN 0.086 nan 8.360 nan 0.000 0.452 69 K N 0.779 121.186 120.400 0.012 0.000 2.026 69 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 69 K C 2.287 178.898 176.600 0.018 0.000 1.048 69 K CA 1.516 57.813 56.287 0.016 0.000 0.929 69 K CB -0.273 32.237 32.500 0.016 0.000 0.713 69 K HN 0.249 nan 8.250 nan 0.000 0.439 70 A N 0.959 123.789 122.820 0.016 0.000 1.873 70 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 70 A C 2.155 179.750 177.584 0.018 0.000 1.186 70 A CA 2.196 54.244 52.037 0.018 0.000 0.616 70 A CB -0.897 18.112 19.000 0.016 0.000 0.823 70 A HN 0.429 nan 8.150 nan 0.000 0.442 71 S N 0.219 115.927 115.700 0.015 0.000 2.400 71 S HA -0.005 4.465 4.470 -0.000 0.000 0.232 71 S C 2.012 176.622 174.600 0.016 0.000 1.025 71 S CA 1.458 59.666 58.200 0.014 0.000 0.993 71 S CB -0.605 62.602 63.200 0.012 0.000 0.808 71 S HN 0.902 nan 8.310 nan 0.000 0.478 72 A N 1.611 124.441 122.820 0.017 0.000 1.930 72 A HA 0.257 4.577 4.320 -0.000 0.000 0.215 72 A C 2.193 179.789 177.584 0.020 0.000 1.176 72 A CA 1.004 53.051 52.037 0.018 0.000 0.632 72 A CB -0.654 18.356 19.000 0.015 0.000 0.819 72 A HN 0.562 nan 8.150 nan 0.000 0.445 73 I N -0.709 119.874 120.570 0.022 0.000 2.202 73 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 73 I C 2.760 178.893 176.117 0.027 0.000 1.091 73 I CA 1.257 62.572 61.300 0.025 0.000 1.368 73 I CB -0.335 37.682 38.000 0.029 0.000 1.058 73 I HN 0.270 nan 8.210 nan 0.000 0.410 74 R N 0.262 120.776 120.500 0.024 0.000 2.081 74 R HA -0.232 4.108 4.340 -0.000 0.000 0.235 74 R C 2.308 178.622 176.300 0.023 0.000 1.131 74 R CA 1.534 57.647 56.100 0.021 0.000 0.960 74 R CB -0.440 29.870 30.300 0.017 0.000 0.856 74 R HN 0.461 nan 8.270 nan 0.000 0.436 75 Q N 0.263 120.078 119.800 0.025 0.000 2.170 75 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 75 Q C 1.950 177.977 176.000 0.044 0.000 0.976 75 Q CA 1.476 57.297 55.803 0.029 0.000 0.858 75 Q CB 0.019 28.773 28.738 0.026 0.000 0.907 75 Q HN 0.379 nan 8.270 nan 0.000 0.433 76 A N 0.389 123.235 122.820 0.044 0.000 1.929 76 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 76 A C 2.217 179.845 177.584 0.073 0.000 1.176 76 A CA 1.308 53.379 52.037 0.056 0.000 0.628 76 A CB -0.732 18.280 19.000 0.019 0.000 0.816 76 A HN 0.511 nan 8.150 nan 0.000 0.444 77 A N 0.295 123.146 122.820 0.051 0.000 1.902 77 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 77 A C 1.692 179.296 177.584 0.034 0.000 1.181 77 A CA 1.894 53.959 52.037 0.046 0.000 0.623 77 A CB -0.612 18.403 19.000 0.026 0.000 0.818 77 A HN 0.419 nan 8.150 nan 0.000 0.443 78 D N -0.210 120.206 120.400 0.027 0.000 2.263 78 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 78 D C 1.843 178.152 176.300 0.015 0.000 0.971 78 D CA 1.137 55.141 54.000 0.007 0.000 0.867 78 D CB -0.263 40.543 40.800 0.010 0.000 0.929 78 D HN 0.662 nan 8.370 nan 0.000 0.492 79 E N -0.098 120.149 120.200 0.078 0.000 2.107 79 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 79 E C 2.173 178.850 176.600 0.129 0.000 0.982 79 E CA 0.333 56.796 56.400 0.105 0.000 0.809 79 E CB 0.288 30.134 29.700 0.244 0.000 0.756 79 E HN 0.112 nan 8.360 nan 0.000 0.459 80 V N 1.633 121.673 119.914 0.209 0.000 2.358 80 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 80 V C 2.275 178.252 176.094 -0.196 0.000 1.047 80 V CA 1.348 63.746 62.300 0.163 0.000 1.035 80 V CB -0.376 31.542 31.823 0.158 0.000 0.658 80 V HN 0.264 nan 8.190 nan 0.000 0.452 81 L N 0.259 121.326 121.223 -0.259 0.000 2.141 81 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 81 L C 2.569 179.272 176.870 -0.278 0.000 1.094 81 L CA 1.375 55.947 54.840 -0.447 0.000 0.763 81 L CB -0.729 41.206 42.059 -0.206 0.000 0.908 81 L HN 0.356 nan 8.230 nan 0.000 0.437 82 A N -0.187 122.558 122.820 -0.125 0.000 2.209 82 A HA 0.150 4.470 4.320 -0.000 0.000 0.212 82 A C 1.770 179.331 177.584 -0.037 0.000 1.158 82 A CA 0.920 52.921 52.037 -0.060 0.000 0.742 82 A CB -0.598 18.378 19.000 -0.039 0.000 0.790 82 A HN 0.557 nan 8.150 nan 0.000 0.472 83 G N -0.561 108.213 108.800 -0.043 0.000 2.137 83 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.237 83 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.237 83 G C 0.518 175.430 174.900 0.021 0.000 1.002 83 G CA 0.545 45.681 45.100 0.060 0.000 0.702 83 G HN 1.015 nan 8.290 nan 0.000 0.515 84 Q N -1.007 118.738 119.800 -0.092 0.000 2.280 84 Q HA 0.251 4.591 4.340 -0.000 0.000 0.201 84 Q C 0.811 176.597 176.000 -0.357 0.000 0.890 84 Q CA 0.194 55.858 55.803 -0.232 0.000 0.947 84 Q CB 0.210 28.753 28.738 -0.325 0.000 1.081 84 Q HN 0.549 nan 8.270 nan 0.000 0.502 85 H N 0.391 119.555 119.070 0.156 0.000 2.649 85 H HA 0.164 4.720 4.556 0.000 0.000 0.258 85 H C 0.084 175.613 175.328 0.336 0.000 1.165 85 H CA -0.350 55.823 56.048 0.208 0.000 1.006 85 H CB 0.739 30.645 29.762 0.240 0.000 1.743 85 H HN 0.293 nan 8.280 nan 0.000 0.609 86 D N 0.911 121.517 120.400 0.344 0.000 2.190 86 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 86 D C 0.720 177.231 176.300 0.351 0.000 0.992 86 D CA 1.255 55.462 54.000 0.346 0.000 0.854 86 D CB 0.137 41.064 40.800 0.211 0.000 0.936 86 D HN 0.358 nan 8.370 nan 0.000 0.462 87 D N 0.336 120.893 120.400 0.261 0.000 2.336 87 D HA -0.026 4.614 4.640 -0.000 0.000 0.229 87 D C 1.171 177.616 176.300 0.241 0.000 1.061 87 D CA 0.238 54.372 54.000 0.223 0.000 0.875 87 D CB 0.097 40.992 40.800 0.158 0.000 0.904 87 D HN 0.135 nan 8.370 nan 0.000 0.525 88 E N -0.381 119.922 120.200 0.171 0.000 2.463 88 E HA 0.077 4.427 4.350 -0.000 0.000 0.193 88 E C -0.304 176.034 176.600 -0.438 0.000 1.041 88 E CA -0.058 56.311 56.400 -0.051 0.000 0.879 88 E CB 0.120 29.636 29.700 -0.306 0.000 0.997 88 E HN 0.288 nan 8.360 nan 0.000 0.478 89 F N 1.570 121.623 119.950 0.172 0.000 2.564 89 F HA 0.265 4.792 4.527 -0.000 0.000 0.361 89 F C -1.431 174.338 175.800 -0.051 0.000 1.161 89 F CA -1.769 56.248 58.000 0.030 0.000 1.198 89 F CB 1.481 40.514 39.000 0.054 0.000 1.424 89 F HN -0.138 nan 8.300 nan 0.000 0.517 90 P HA 0.009 nan 4.420 nan 0.000 0.245 90 P C 0.219 177.441 177.300 -0.131 0.000 1.206 90 P CA 0.553 63.555 63.100 -0.162 0.000 0.781 90 P CB 0.663 32.106 31.700 -0.428 0.000 0.994 91 L N 0.632 121.779 121.223 -0.126 0.000 2.490 91 L HA 0.218 4.558 4.340 -0.000 0.000 0.274 91 L C 1.106 177.927 176.870 -0.081 0.000 1.201 91 L CA -0.665 54.114 54.840 -0.101 0.000 0.869 91 L CB 0.099 42.094 42.059 -0.107 0.000 1.123 91 L HN -0.030 nan 8.230 nan 0.000 0.484 92 A N 3.708 126.485 122.820 -0.073 0.000 2.366 92 A HA 0.240 4.560 4.320 -0.000 0.000 0.249 92 A C 1.220 178.632 177.584 -0.287 0.000 1.084 92 A CA -0.488 51.489 52.037 -0.100 0.000 0.794 92 A CB 0.383 19.412 19.000 0.048 0.000 1.034 92 A HN 0.704 nan 8.150 nan 0.000 0.491 93 I N -0.855 119.381 120.570 -0.555 0.000 2.394 93 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 93 I C 0.610 176.163 176.117 -0.941 0.000 1.136 93 I CA 0.819 61.592 61.300 -0.878 0.000 1.425 93 I CB -0.936 36.203 38.000 -1.434 0.000 1.079 93 I HN 0.736 nan 8.210 nan 0.000 0.425 94 W N 3.951 125.148 121.300 -0.172 0.000 1.606 94 W HA 0.283 4.943 4.660 -0.000 0.000 0.455 94 W C 1.082 177.394 176.519 -0.345 0.000 0.711 94 W CA -0.647 56.589 57.345 -0.182 0.000 1.876 94 W CB -0.728 28.683 29.460 -0.081 0.000 1.776 94 W HN 0.243 nan 8.180 nan 0.000 0.229 95 Q N -0.845 118.655 119.800 -0.499 0.000 3.375 95 Q HA 0.530 4.870 4.340 -0.000 0.000 0.295 95 Q C -0.157 175.335 176.000 -0.847 0.000 0.996 95 Q CA -1.054 54.083 55.803 -1.110 0.000 0.801 95 Q CB 0.267 28.514 28.738 -0.818 0.000 2.066 95 Q HN -0.125 nan 8.270 nan 0.000 0.424 96 T N 0.903 115.004 114.554 -0.756 0.000 2.853 96 T HA 0.126 4.476 4.350 -0.000 0.000 0.298 96 T C 1.203 175.688 174.700 -0.358 0.000 0.978 96 T CA 0.366 62.227 62.100 -0.398 0.000 1.152 96 T CB 0.669 69.381 68.868 -0.259 0.000 0.914 96 T HN 0.718 nan 8.240 nan 0.000 0.539 97 G N 2.062 110.695 108.800 -0.279 0.000 2.516 97 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.221 97 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.221 97 G C 1.595 176.370 174.900 -0.208 0.000 1.107 97 G CA 0.919 45.866 45.100 -0.255 0.000 0.747 97 G HN 0.766 nan 8.290 nan 0.000 0.567 98 S N -1.059 114.511 115.700 -0.217 0.000 2.524 98 S HA 0.371 4.841 4.470 -0.000 0.000 0.216 98 S C 1.733 176.089 174.600 -0.407 0.000 0.987 98 S CA 0.892 58.985 58.200 -0.178 0.000 0.909 98 S CB 0.083 63.222 63.200 -0.102 0.000 0.781 98 S HN 1.502 nan 8.310 nan 0.000 0.521 99 G N 0.901 109.309 108.800 -0.654 0.000 2.182 99 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 99 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 99 G C 0.542 175.099 174.900 -0.571 0.000 1.042 99 G CA 0.495 44.919 45.100 -1.128 0.000 0.775 99 G HN 0.447 nan 8.290 nan 0.000 0.501 100 T N -0.011 114.349 114.554 -0.323 0.000 2.674 100 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 100 T C 2.397 177.026 174.700 -0.119 0.000 1.039 100 T CA 2.145 64.152 62.100 -0.156 0.000 1.150 100 T CB -0.146 68.663 68.868 -0.098 0.000 0.864 100 T HN 0.481 nan 8.240 nan 0.000 0.427 101 Q N 1.034 120.746 119.800 -0.147 0.000 2.014 101 Q HA -0.074 4.266 4.340 -0.000 0.000 0.207 101 Q C 2.703 178.663 176.000 -0.067 0.000 0.993 101 Q CA 1.861 57.609 55.803 -0.091 0.000 0.850 101 Q CB -0.642 28.030 28.738 -0.110 0.000 0.916 101 Q HN 0.353 nan 8.270 nan 0.000 0.417 102 S N 0.470 116.106 115.700 -0.106 0.000 2.419 102 S HA -0.178 4.292 4.470 -0.000 0.000 0.235 102 S C 1.632 176.282 174.600 0.083 0.000 1.019 102 S CA 1.213 59.416 58.200 0.006 0.000 0.982 102 S CB -0.408 62.798 63.200 0.009 0.000 0.789 102 S HN 0.430 nan 8.310 nan 0.000 0.490 103 N N 1.250 119.978 118.700 0.047 0.000 2.106 103 N HA -0.030 4.710 4.740 -0.000 0.000 0.188 103 N C 1.749 177.309 175.510 0.083 0.000 1.029 103 N CA 1.232 54.337 53.050 0.091 0.000 0.848 103 N CB -0.229 38.301 38.487 0.071 0.000 1.007 103 N HN 0.117 nan 8.380 nan 0.000 0.423 104 M N 0.747 120.378 119.600 0.052 0.000 2.132 104 M HA -0.075 4.405 4.480 -0.000 0.000 0.263 104 M C 1.786 178.127 176.300 0.070 0.000 1.065 104 M CA 0.987 56.318 55.300 0.052 0.000 1.122 104 M CB -1.538 31.080 32.600 0.031 0.000 1.365 104 M HN 0.325 nan 8.290 nan 0.000 0.411 105 N N 0.582 119.327 118.700 0.076 0.000 2.137 105 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 105 N C 1.554 177.181 175.510 0.197 0.000 1.017 105 N CA 1.581 54.689 53.050 0.096 0.000 0.859 105 N CB -0.204 38.356 38.487 0.120 0.000 1.002 105 N HN 0.225 nan 8.380 nan 0.000 0.428 106 M N 0.627 120.391 119.600 0.273 0.000 2.156 106 M HA 0.046 4.526 4.480 -0.000 0.000 0.264 106 M C 1.385 177.789 176.300 0.174 0.000 1.067 106 M CA 1.237 56.734 55.300 0.329 0.000 1.131 106 M CB -0.545 32.195 32.600 0.233 0.000 1.368 106 M HN 0.052 nan 8.290 nan 0.000 0.416 107 N N 0.584 119.354 118.700 0.117 0.000 2.084 107 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 107 N C 1.631 177.170 175.510 0.048 0.000 1.030 107 N CA 1.807 54.903 53.050 0.076 0.000 0.849 107 N CB -0.376 38.152 38.487 0.068 0.000 1.012 107 N HN 0.576 nan 8.380 nan 0.000 0.423 108 E N 0.227 120.454 120.200 0.045 0.000 2.072 108 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 108 E C 1.993 178.594 176.600 0.002 0.000 0.985 108 E CA 0.761 57.174 56.400 0.021 0.000 0.801 108 E CB 0.037 29.768 29.700 0.052 0.000 0.750 108 E HN 0.058 nan 8.360 nan 0.000 0.452 109 V N 1.120 121.034 119.914 -0.000 0.000 2.427 109 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 109 V C 2.142 178.190 176.094 -0.077 0.000 1.051 109 V CA 1.152 63.405 62.300 -0.079 0.000 1.048 109 V CB -0.227 31.487 31.823 -0.182 0.000 0.666 109 V HN 0.195 nan 8.190 nan 0.000 0.456 110 L N -0.023 121.196 121.223 -0.007 0.000 2.291 110 L HA 0.047 4.387 4.340 -0.000 0.000 0.214 110 L C 2.372 179.236 176.870 -0.010 0.000 1.120 110 L CA 1.842 56.680 54.840 -0.003 0.000 0.799 110 L CB -0.907 41.178 42.059 0.043 0.000 0.925 110 L HN 0.273 nan 8.230 nan 0.000 0.446 111 A N -0.741 122.072 122.820 -0.012 0.000 1.855 111 A HA -0.155 4.165 4.320 -0.000 0.000 0.213 111 A C 2.119 179.684 177.584 -0.031 0.000 1.195 111 A CA 1.548 53.576 52.037 -0.016 0.000 0.610 111 A CB -0.659 18.323 19.000 -0.030 0.000 0.837 111 A HN 0.496 nan 8.150 nan 0.000 0.444 112 N N -0.995 117.675 118.700 -0.049 0.000 2.149 112 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 112 N C 2.028 177.505 175.510 -0.055 0.000 1.019 112 N CA 1.390 54.405 53.050 -0.058 0.000 0.857 112 N CB -0.082 38.358 38.487 -0.077 0.000 0.997 112 N HN 0.362 nan 8.380 nan 0.000 0.426 113 R N 1.225 121.684 120.500 -0.067 0.000 2.075 113 R HA 0.125 4.465 4.340 -0.000 0.000 0.226 113 R C 1.883 178.171 176.300 -0.020 0.000 1.114 113 R CA 1.267 57.333 56.100 -0.057 0.000 0.972 113 R CB -0.585 29.643 30.300 -0.120 0.000 0.869 113 R HN 0.137 nan 8.270 nan 0.000 0.437 114 A N -0.567 122.244 122.820 -0.016 0.000 2.015 114 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 114 A C 2.214 179.798 177.584 0.001 0.000 1.163 114 A CA 1.758 53.796 52.037 0.001 0.000 0.646 114 A CB -0.851 18.154 19.000 0.007 0.000 0.806 114 A HN 0.453 nan 8.150 nan 0.000 0.448 115 S N -0.311 115.386 115.700 -0.006 0.000 2.355 115 S HA -0.189 4.281 4.470 -0.000 0.000 0.222 115 S C 1.856 176.453 174.600 -0.005 0.000 1.031 115 S CA 1.614 59.811 58.200 -0.005 0.000 0.993 115 S CB -0.367 62.825 63.200 -0.013 0.000 0.859 115 S HN 0.667 nan 8.310 nan 0.000 0.453 116 E N 0.073 120.268 120.200 -0.008 0.000 2.204 116 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 116 E C 1.562 178.164 176.600 0.004 0.000 0.990 116 E CA 0.778 57.175 56.400 -0.004 0.000 0.821 116 E CB -0.129 29.568 29.700 -0.005 0.000 0.750 116 E HN 0.338 nan 8.360 nan 0.000 0.477 117 L N 0.195 121.422 121.223 0.008 0.000 2.552 117 L HA -0.014 4.326 4.340 -0.000 0.000 0.227 117 L C 1.338 178.214 176.870 0.010 0.000 1.146 117 L CA 1.075 55.923 54.840 0.013 0.000 0.858 117 L CB -0.110 41.960 42.059 0.018 0.000 0.969 117 L HN 0.105 nan 8.230 nan 0.000 0.451 118 L N -3.146 118.081 121.223 0.007 0.000 3.361 118 L HA 0.367 4.707 4.340 -0.000 0.000 0.187 118 L C 2.086 178.958 176.870 0.004 0.000 1.335 118 L CA 0.605 55.448 54.840 0.006 0.000 1.736 118 L CB -1.161 40.902 42.059 0.007 0.000 1.878 118 L HN 0.007 nan 8.230 nan 0.000 0.899 119 G N -1.041 107.761 108.800 0.003 0.000 2.551 119 G HA2 0.272 4.232 3.960 -0.000 0.000 0.214 119 G HA3 0.272 4.232 3.960 -0.000 0.000 0.214 119 G C 0.895 175.794 174.900 -0.002 0.000 1.250 119 G CA 0.949 46.050 45.100 0.001 0.000 0.825 119 G HN 0.676 nan 8.290 nan 0.000 0.549 120 G N -1.772 107.025 108.800 -0.004 0.000 3.136 120 G HA2 0.149 4.109 3.960 -0.000 0.000 0.221 120 G HA3 0.149 4.109 3.960 -0.000 0.000 0.221 120 G C -0.355 174.537 174.900 -0.013 0.000 0.961 120 G CA 0.020 45.115 45.100 -0.008 0.000 0.983 120 G HN 0.857 nan 8.290 nan 0.000 0.648 121 V N 0.987 120.893 119.914 -0.014 0.000 2.333 121 V HA 0.568 4.688 4.120 -0.000 0.000 0.274 121 V C 0.636 176.713 176.094 -0.029 0.000 1.028 121 V CA -0.869 61.420 62.300 -0.020 0.000 0.851 121 V CB 1.266 33.080 31.823 -0.015 0.000 1.000 121 V HN 0.369 nan 8.190 nan 0.000 0.456 122 R N 3.920 124.397 120.500 -0.038 0.000 2.230 122 R HA 0.640 4.980 4.340 -0.000 0.000 0.337 122 R C 0.317 176.582 176.300 -0.058 0.000 1.063 122 R CA 0.713 56.781 56.100 -0.053 0.000 0.935 122 R CB 0.552 30.813 30.300 -0.065 0.000 1.121 122 R HN 1.089 nan 8.270 nan 0.000 0.486 123 G N 2.746 111.513 108.800 -0.055 0.000 2.320 123 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.274 123 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.274 123 G C 0.266 175.140 174.900 -0.044 0.000 1.324 123 G CA -0.508 44.561 45.100 -0.052 0.000 0.957 123 G HN 0.303 nan 8.290 nan 0.000 0.481 124 M N 0.213 119.792 119.600 -0.035 0.000 2.260 124 M HA 0.030 4.510 4.480 -0.000 0.000 0.261 124 M C 1.636 177.927 176.300 -0.015 0.000 1.066 124 M CA 1.335 56.620 55.300 -0.026 0.000 1.082 124 M CB -0.912 31.679 32.600 -0.015 0.000 1.388 124 M HN 0.493 nan 8.290 nan 0.000 0.419 125 E N 1.055 121.247 120.200 -0.014 0.000 2.394 125 E HA 0.070 4.420 4.350 -0.000 0.000 0.191 125 E C 0.149 176.746 176.600 -0.006 0.000 1.044 125 E CA -0.089 56.308 56.400 -0.006 0.000 0.939 125 E CB -0.256 29.441 29.700 -0.006 0.000 1.089 125 E HN 0.552 nan 8.360 nan 0.000 0.456 126 R N 0.108 120.600 120.500 -0.014 0.000 2.784 126 R HA 0.163 4.503 4.340 -0.000 0.000 0.266 126 R C 0.709 177.011 176.300 0.004 0.000 1.044 126 R CA -0.021 56.071 56.100 -0.014 0.000 1.151 126 R CB 0.753 31.035 30.300 -0.030 0.000 1.037 126 R HN -0.210 nan 8.270 nan 0.000 0.478 127 K N 0.570 120.974 120.400 0.006 0.000 2.361 127 K HA 0.096 4.416 4.320 -0.000 0.000 0.196 127 K C -0.125 176.493 176.600 0.031 0.000 1.039 127 K CA 0.354 56.651 56.287 0.018 0.000 1.001 127 K CB 0.545 33.053 32.500 0.012 0.000 0.795 127 K HN 0.310 nan 8.250 nan 0.000 0.495 128 V N 1.981 121.911 119.914 0.027 0.000 2.448 128 V HA 0.108 4.228 4.120 -0.000 0.000 0.295 128 V C -0.451 175.677 176.094 0.055 0.000 1.025 128 V CA -0.986 61.340 62.300 0.045 0.000 0.859 128 V CB 1.476 33.316 31.823 0.027 0.000 0.988 128 V HN 0.247 nan 8.190 nan 0.000 0.431 129 H N 8.075 127.148 119.070 0.005 0.000 2.562 129 H HA 0.289 4.845 4.556 -0.000 0.000 0.314 129 H C -1.715 173.621 175.328 0.012 0.000 1.079 129 H CA -1.852 54.201 56.048 0.007 0.000 1.349 129 H CB 2.487 32.252 29.762 0.005 0.000 1.432 129 H HN 0.363 nan 8.280 nan 0.000 0.479 130 P HA -0.200 nan 4.420 nan 0.000 0.214 130 P C 1.281 178.673 177.300 0.152 0.000 1.163 130 P CA 1.147 64.259 63.100 0.021 0.000 0.883 130 P CB 0.686 32.349 31.700 -0.062 0.000 0.788 131 N N -0.095 118.791 118.700 0.311 0.000 2.148 131 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 131 N C 1.569 177.194 175.510 0.191 0.000 1.031 131 N CA 1.226 54.435 53.050 0.265 0.000 0.848 131 N CB -0.526 38.133 38.487 0.286 0.000 1.005 131 N HN -0.021 nan 8.380 nan 0.000 0.427 132 D N 0.447 120.958 120.400 0.184 0.000 2.144 132 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 132 D C 0.774 177.082 176.300 0.014 0.000 0.984 132 D CA 1.088 55.040 54.000 -0.081 0.000 0.834 132 D CB 0.124 40.692 40.800 -0.386 0.000 0.955 132 D HN 0.452 nan 8.370 nan 0.000 0.465 133 D N -0.270 120.185 120.400 0.092 0.000 2.615 133 D HA -0.004 4.636 4.640 -0.000 0.000 0.259 133 D C 2.388 178.724 176.300 0.059 0.000 0.999 133 D CA 0.220 54.256 54.000 0.060 0.000 0.938 133 D CB 0.287 41.128 40.800 0.068 0.000 1.121 133 D HN 0.019 nan 8.370 nan 0.000 0.487 134 V N 1.718 121.678 119.914 0.077 0.000 2.307 134 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 134 V C 1.630 177.764 176.094 0.066 0.000 1.045 134 V CA 1.329 63.669 62.300 0.066 0.000 1.024 134 V CB -0.499 31.362 31.823 0.063 0.000 0.651 134 V HN 0.065 nan 8.190 nan 0.000 0.449 135 N N 0.608 119.351 118.700 0.071 0.000 2.346 135 N HA 0.035 4.775 4.740 -0.000 0.000 0.225 135 N C 0.367 175.899 175.510 0.037 0.000 1.144 135 N CA 0.027 53.114 53.050 0.062 0.000 0.837 135 N CB -0.368 38.159 38.487 0.068 0.000 1.069 135 N HN 0.498 nan 8.380 nan 0.000 0.487 136 K N 0.100 120.515 120.400 0.024 0.000 2.379 136 K HA 0.084 4.404 4.320 -0.000 0.000 0.284 136 K C 0.024 176.577 176.600 -0.079 0.000 1.044 136 K CA 0.233 56.505 56.287 -0.025 0.000 0.974 136 K CB 0.231 32.714 32.500 -0.028 0.000 0.962 136 K HN 0.126 nan 8.250 nan 0.000 0.474 137 S N 1.482 117.093 115.700 -0.149 0.000 3.586 137 S HA -0.178 4.292 4.470 -0.000 0.000 0.309 137 S C -0.737 173.779 174.600 -0.139 0.000 1.195 137 S CA 1.180 59.194 58.200 -0.311 0.000 0.895 137 S CB -1.365 61.339 63.200 -0.828 0.000 0.983 137 S HN 0.840 nan 8.310 nan 0.000 0.563 138 Q N -0.549 119.243 119.800 -0.012 0.000 2.991 138 Q HA 0.857 5.197 4.340 -0.000 0.000 0.322 138 Q C -0.595 175.428 176.000 0.038 0.000 0.978 138 Q CA -0.757 55.084 55.803 0.064 0.000 0.787 138 Q CB 2.124 30.917 28.738 0.093 0.000 1.492 138 Q HN 0.199 nan 8.270 nan 0.000 0.498 139 S N -1.435 114.293 115.700 0.048 0.000 2.552 139 S HA 0.248 4.718 4.470 -0.000 0.000 0.272 139 S C -0.306 174.320 174.600 0.044 0.000 1.150 139 S CA -0.459 57.763 58.200 0.036 0.000 0.849 139 S CB 1.563 64.779 63.200 0.027 0.000 1.113 139 S HN 0.536 nan 8.310 nan 0.000 0.458 140 S N 2.449 118.170 115.700 0.036 0.000 2.419 140 S HA -0.104 4.366 4.470 -0.000 0.000 0.235 140 S C 1.569 176.199 174.600 0.050 0.000 1.019 140 S CA 1.474 59.697 58.200 0.038 0.000 0.982 140 S CB -0.475 62.724 63.200 -0.001 0.000 0.789 140 S HN 0.706 nan 8.310 nan 0.000 0.490 141 N N 2.099 120.820 118.700 0.036 0.000 2.142 141 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 141 N C 1.324 176.856 175.510 0.037 0.000 1.023 141 N CA 1.523 54.595 53.050 0.036 0.000 0.852 141 N CB -0.310 38.194 38.487 0.028 0.000 0.998 141 N HN 0.633 nan 8.380 nan 0.000 0.424 142 D N -0.603 119.814 120.400 0.027 0.000 2.389 142 D HA 0.055 4.695 4.640 -0.000 0.000 0.206 142 D C 1.544 177.844 176.300 0.000 0.000 1.055 142 D CA 0.092 54.093 54.000 0.002 0.000 0.856 142 D CB -0.271 40.525 40.800 -0.007 0.000 0.957 142 D HN -0.003 nan 8.370 nan 0.000 0.509 143 V N 0.196 120.133 119.914 0.039 0.000 2.407 143 V HA -0.075 4.045 4.120 -0.000 0.000 0.245 143 V C 2.142 178.260 176.094 0.040 0.000 1.041 143 V CA 0.941 63.262 62.300 0.035 0.000 1.040 143 V CB -0.689 31.174 31.823 0.066 0.000 0.671 143 V HN 0.033 nan 8.190 nan 0.000 0.455 144 F N 1.593 121.509 119.950 -0.056 0.000 2.102 144 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 144 F C -0.174 175.575 175.800 -0.085 0.000 1.105 144 F CA 1.714 59.675 58.000 -0.065 0.000 1.239 144 F CB -1.486 37.477 39.000 -0.061 0.000 0.991 144 F HN 0.241 nan 8.300 nan 0.000 0.474 145 P HA -0.121 nan 4.420 nan 0.000 0.218 145 P C 1.622 178.742 177.300 -0.299 0.000 1.148 145 P CA 2.222 65.202 63.100 -0.199 0.000 0.822 145 P CB -0.183 31.423 31.700 -0.156 0.000 0.784 146 T N -0.792 113.627 114.554 -0.226 0.000 2.777 146 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 146 T C 1.903 176.468 174.700 -0.226 0.000 1.040 146 T CA 1.519 63.486 62.100 -0.221 0.000 1.141 146 T CB -0.898 67.862 68.868 -0.181 0.000 0.868 146 T HN 0.026 nan 8.240 nan 0.000 0.444 147 A N 1.333 124.002 122.820 -0.252 0.000 1.933 147 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 147 A C 2.330 179.741 177.584 -0.288 0.000 1.175 147 A CA 1.430 53.306 52.037 -0.269 0.000 0.628 147 A CB -0.697 18.120 19.000 -0.305 0.000 0.814 147 A HN 0.442 nan 8.150 nan 0.000 0.444 148 M N -1.658 117.715 119.600 -0.378 0.000 2.086 148 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 148 M C 2.162 178.427 176.300 -0.059 0.000 1.067 148 M CA 1.644 56.776 55.300 -0.280 0.000 1.116 148 M CB -0.443 31.983 32.600 -0.290 0.000 1.348 148 M HN 0.491 nan 8.290 nan 0.000 0.407 149 H N -0.696 118.251 119.070 -0.206 0.000 2.428 149 H HA -0.019 4.537 4.556 -0.000 0.000 0.296 149 H C 2.111 177.449 175.328 0.016 0.000 1.062 149 H CA 1.201 57.184 56.048 -0.109 0.000 1.350 149 H CB -0.448 29.274 29.762 -0.066 0.000 1.403 149 H HN 0.120 nan 8.280 nan 0.000 0.533 150 V N 0.456 120.390 119.914 0.034 0.000 2.307 150 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 150 V C 2.592 178.758 176.094 0.119 0.000 1.045 150 V CA 1.621 63.936 62.300 0.025 0.000 1.024 150 V CB -1.024 30.665 31.823 -0.222 0.000 0.651 150 V HN 0.520 nan 8.190 nan 0.000 0.449 151 A N -0.054 122.774 122.820 0.014 0.000 1.902 151 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 151 A C 2.404 180.022 177.584 0.055 0.000 1.181 151 A CA 2.074 54.121 52.037 0.016 0.000 0.623 151 A CB -0.736 18.238 19.000 -0.043 0.000 0.818 151 A HN 0.549 nan 8.150 nan 0.000 0.443 152 A N -0.560 122.275 122.820 0.026 0.000 1.855 152 A HA 0.012 4.332 4.320 -0.000 0.000 0.215 152 A C 2.125 179.762 177.584 0.088 0.000 1.191 152 A CA 1.664 53.737 52.037 0.060 0.000 0.613 152 A CB -0.729 18.115 19.000 -0.259 0.000 0.829 152 A HN 0.590 nan 8.150 nan 0.000 0.442 153 L N -0.039 121.213 121.223 0.050 0.000 2.012 153 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 153 L C 2.358 179.243 176.870 0.025 0.000 1.073 153 L CA 1.729 56.581 54.840 0.021 0.000 0.748 153 L CB -0.517 41.534 42.059 -0.014 0.000 0.891 153 L HN 0.424 nan 8.230 nan 0.000 0.431 154 L N -1.101 120.173 121.223 0.084 0.000 2.093 154 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 154 L C 2.602 179.501 176.870 0.048 0.000 1.085 154 L CA 1.115 55.995 54.840 0.067 0.000 0.755 154 L CB -0.892 41.235 42.059 0.113 0.000 0.904 154 L HN 0.361 nan 8.230 nan 0.000 0.435 155 A N -0.373 122.485 122.820 0.063 0.000 1.969 155 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 155 A C 2.142 179.749 177.584 0.039 0.000 1.169 155 A CA 1.238 53.306 52.037 0.051 0.000 0.635 155 A CB -0.370 18.675 19.000 0.074 0.000 0.810 155 A HN 0.234 nan 8.150 nan 0.000 0.445 156 L N -0.380 120.876 121.223 0.055 0.000 2.023 156 L HA -0.013 4.327 4.340 -0.000 0.000 0.205 156 L C 2.563 179.433 176.870 -0.000 0.000 1.073 156 L CA 1.746 56.605 54.840 0.032 0.000 0.745 156 L CB -0.990 41.103 42.059 0.058 0.000 0.900 156 L HN 0.336 nan 8.230 nan 0.000 0.435 157 R N -0.016 120.478 120.500 -0.010 0.000 2.092 157 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 157 R C 1.424 177.712 176.300 -0.019 0.000 1.119 157 R CA 1.447 57.530 56.100 -0.027 0.000 0.970 157 R CB -0.073 30.197 30.300 -0.051 0.000 0.864 157 R HN 0.427 nan 8.270 nan 0.000 0.440 158 K N -1.018 119.378 120.400 -0.007 0.000 2.447 158 K HA 0.128 4.448 4.320 -0.000 0.000 0.205 158 K C 1.208 177.807 176.600 -0.002 0.000 1.059 158 K CA -0.032 56.252 56.287 -0.004 0.000 1.065 158 K CB 0.910 33.412 32.500 0.003 0.000 0.885 158 K HN 0.019 nan 8.250 nan 0.000 0.545 159 Q N 0.382 120.180 119.800 -0.003 0.000 2.620 159 Q HA 0.248 4.588 4.340 -0.000 0.000 0.232 159 Q C 1.709 177.700 176.000 -0.015 0.000 0.836 159 Q CA -0.059 55.740 55.803 -0.006 0.000 0.938 159 Q CB 0.482 29.218 28.738 -0.002 0.000 1.242 159 Q HN 0.313 nan 8.270 nan 0.000 0.624 160 L N 0.485 121.695 121.223 -0.021 0.000 2.145 160 L HA 0.107 4.447 4.340 -0.000 0.000 0.201 160 L C 2.065 178.916 176.870 -0.031 0.000 1.075 160 L CA 0.686 55.507 54.840 -0.033 0.000 0.773 160 L CB -0.034 41.995 42.059 -0.050 0.000 0.936 160 L HN 0.261 nan 8.230 nan 0.000 0.451 161 I N 0.453 121.005 120.570 -0.029 0.000 2.208 161 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 161 I C -0.525 175.576 176.117 -0.026 0.000 1.097 161 I CA 1.339 62.620 61.300 -0.032 0.000 1.363 161 I CB -1.338 36.642 38.000 -0.035 0.000 1.051 161 I HN 0.271 nan 8.210 nan 0.000 0.413 162 P HA -0.163 nan 4.420 nan 0.000 0.216 162 P C 1.491 178.782 177.300 -0.015 0.000 1.153 162 P CA 1.163 64.253 63.100 -0.018 0.000 0.848 162 P CB -0.010 31.681 31.700 -0.015 0.000 0.787 163 Q N -1.004 118.787 119.800 -0.015 0.000 2.167 163 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 163 Q C 2.095 178.092 176.000 -0.005 0.000 0.970 163 Q CA 1.000 56.798 55.803 -0.009 0.000 0.855 163 Q CB -1.316 27.417 28.738 -0.010 0.000 0.911 163 Q HN 0.240 nan 8.270 nan 0.000 0.438 164 L N 1.274 122.489 121.223 -0.014 0.000 2.005 164 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 164 L C 1.950 178.817 176.870 -0.005 0.000 1.072 164 L CA 1.886 56.719 54.840 -0.012 0.000 0.744 164 L CB -0.447 41.597 42.059 -0.025 0.000 0.895 164 L HN 0.011 nan 8.230 nan 0.000 0.433 165 K N -1.284 119.109 120.400 -0.013 0.000 2.103 165 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 165 K C 1.855 178.452 176.600 -0.004 0.000 1.048 165 K CA 1.848 58.127 56.287 -0.013 0.000 0.930 165 K CB -0.332 32.155 32.500 -0.020 0.000 0.716 165 K HN 0.424 nan 8.250 nan 0.000 0.444 166 T N 1.858 116.410 114.554 -0.003 0.000 2.777 166 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 166 T C 1.711 176.420 174.700 0.015 0.000 1.040 166 T CA 0.696 62.796 62.100 -0.000 0.000 1.141 166 T CB -0.091 68.774 68.868 -0.006 0.000 0.868 166 T HN 0.152 nan 8.240 nan 0.000 0.444 167 L N 0.911 122.153 121.223 0.031 0.000 2.046 167 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 167 L C 2.621 179.533 176.870 0.071 0.000 1.077 167 L CA 1.480 56.360 54.840 0.067 0.000 0.747 167 L CB -0.817 41.296 42.059 0.089 0.000 0.896 167 L HN 0.358 nan 8.230 nan 0.000 0.432 168 T N -0.767 113.816 114.554 0.049 0.000 2.684 168 T HA -0.273 4.077 4.350 -0.000 0.000 0.267 168 T C 1.758 176.480 174.700 0.037 0.000 1.036 168 T CA 1.578 63.707 62.100 0.048 0.000 1.148 168 T CB -0.235 68.646 68.868 0.021 0.000 0.863 168 T HN 0.422 nan 8.240 nan 0.000 0.436 169 Q N 0.375 120.185 119.800 0.016 0.000 2.084 169 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 169 Q C 2.693 178.694 176.000 0.002 0.000 0.978 169 Q CA 1.621 57.425 55.803 0.002 0.000 0.844 169 Q CB -0.442 28.291 28.738 -0.008 0.000 0.898 169 Q HN 0.449 nan 8.270 nan 0.000 0.426 170 T N 1.067 115.628 114.554 0.013 0.000 2.674 170 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 170 T C 1.643 176.359 174.700 0.027 0.000 1.039 170 T CA 0.967 63.072 62.100 0.009 0.000 1.150 170 T CB -0.190 68.686 68.868 0.013 0.000 0.864 170 T HN 0.050 nan 8.240 nan 0.000 0.427 171 L N 1.899 123.169 121.223 0.080 0.000 2.191 171 L HA 0.019 4.359 4.340 -0.000 0.000 0.212 171 L C 2.227 179.137 176.870 0.067 0.000 1.103 171 L CA 1.309 56.231 54.840 0.136 0.000 0.769 171 L CB -0.987 41.219 42.059 0.246 0.000 0.908 171 L HN 0.363 nan 8.230 nan 0.000 0.438 172 N N -0.415 118.303 118.700 0.030 0.000 2.270 172 N HA -0.167 4.573 4.740 -0.000 0.000 0.181 172 N C 1.565 177.044 175.510 -0.052 0.000 1.016 172 N CA 0.921 53.967 53.050 -0.007 0.000 0.870 172 N CB 0.268 38.750 38.487 -0.008 0.000 0.979 172 N HN 0.497 nan 8.380 nan 0.000 0.431 173 E N 0.215 120.377 120.200 -0.064 0.000 2.112 173 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 173 E C 1.678 178.151 176.600 -0.211 0.000 0.979 173 E CA 0.709 57.042 56.400 -0.111 0.000 0.814 173 E CB 0.157 29.804 29.700 -0.088 0.000 0.762 173 E HN 0.098 nan 8.360 nan 0.000 0.460 174 K N 0.718 120.991 120.400 -0.212 0.000 2.097 174 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 174 K C 2.174 178.484 176.600 -0.484 0.000 1.049 174 K CA 0.973 57.005 56.287 -0.426 0.000 0.933 174 K CB -0.438 31.992 32.500 -0.117 0.000 0.717 174 K HN -0.050 nan 8.250 nan 0.000 0.442 175 S N 0.306 115.890 115.700 -0.194 0.000 2.368 175 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 175 S C 2.118 176.636 174.600 -0.137 0.000 1.030 175 S CA 1.340 59.468 58.200 -0.120 0.000 0.999 175 S CB -0.173 62.984 63.200 -0.071 0.000 0.844 175 S HN 0.338 nan 8.310 nan 0.000 0.459 176 R N 0.516 120.924 120.500 -0.154 0.000 2.073 176 R HA -0.019 4.321 4.340 -0.000 0.000 0.234 176 R C 2.364 178.574 176.300 -0.150 0.000 1.134 176 R CA 1.450 57.477 56.100 -0.122 0.000 0.952 176 R CB -0.784 29.452 30.300 -0.106 0.000 0.850 176 R HN 0.476 nan 8.270 nan 0.000 0.433 177 A N 0.210 122.855 122.820 -0.292 0.000 1.969 177 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 177 A C 1.482 178.986 177.584 -0.133 0.000 1.169 177 A CA 0.919 52.770 52.037 -0.309 0.000 0.635 177 A CB -0.372 18.309 19.000 -0.532 0.000 0.810 177 A HN 0.452 nan 8.150 nan 0.000 0.445 178 F N -0.990 118.948 119.950 -0.019 0.000 2.639 178 F HA 0.343 4.870 4.527 -0.000 0.000 0.300 178 F C 2.100 177.880 175.800 -0.033 0.000 1.109 178 F CA -0.088 57.897 58.000 -0.024 0.000 1.335 178 F CB 0.219 39.201 39.000 -0.031 0.000 1.014 178 F HN 0.243 nan 8.300 nan 0.000 0.537 179 A N 0.844 123.716 122.820 0.087 0.000 1.978 179 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 179 A C 2.009 179.618 177.584 0.042 0.000 1.170 179 A CA 2.036 54.096 52.037 0.039 0.000 0.636 179 A CB -0.507 18.495 19.000 0.003 0.000 0.810 179 A HN 0.499 nan 8.150 nan 0.000 0.448 180 D N -0.577 119.857 120.400 0.058 0.000 2.339 180 D HA 0.065 4.705 4.640 -0.000 0.000 0.217 180 D C 0.341 176.667 176.300 0.042 0.000 1.050 180 D CA -0.060 53.966 54.000 0.043 0.000 0.856 180 D CB -0.267 40.557 40.800 0.040 0.000 0.922 180 D HN 0.475 nan 8.370 nan 0.000 0.518 181 I N 2.051 122.655 120.570 0.057 0.000 2.281 181 I HA 0.098 4.268 4.170 -0.000 0.000 0.293 181 I C -0.013 176.108 176.117 0.006 0.000 1.085 181 I CA -0.723 60.591 61.300 0.024 0.000 1.257 181 I CB 1.502 39.502 38.000 -0.001 0.000 1.430 181 I HN -0.289 nan 8.210 nan 0.000 0.489 182 V N 7.653 127.568 119.914 0.003 0.000 2.583 182 V HA 0.262 4.382 4.120 -0.000 0.000 0.287 182 V C 0.297 176.388 176.094 -0.006 0.000 1.051 182 V CA -0.226 62.074 62.300 -0.001 0.000 1.010 182 V CB 0.984 32.809 31.823 0.003 0.000 0.988 182 V HN 0.804 nan 8.190 nan 0.000 0.478 183 K N 3.684 124.080 120.400 -0.007 0.000 2.466 183 K HA 0.757 5.077 4.320 -0.000 0.000 0.260 183 K C -1.180 175.420 176.600 0.001 0.000 1.011 183 K CA -1.099 55.185 56.287 -0.006 0.000 0.871 183 K CB 2.000 34.492 32.500 -0.014 0.000 1.404 183 K HN 0.321 nan 8.250 nan 0.000 0.450 184 I N 1.560 122.135 120.570 0.007 0.000 2.474 184 I HA 0.273 4.443 4.170 -0.000 0.000 0.287 184 I C 0.349 176.472 176.117 0.010 0.000 1.048 184 I CA 0.507 61.813 61.300 0.011 0.000 1.383 184 I CB 1.165 39.175 38.000 0.016 0.000 1.412 184 I HN 0.786 nan 8.210 nan 0.000 0.531 185 G N 6.609 115.415 108.800 0.009 0.000 2.562 185 G HA2 0.538 4.498 3.960 -0.000 0.000 0.275 185 G HA3 0.538 4.498 3.960 -0.000 0.000 0.275 185 G C -0.664 174.244 174.900 0.014 0.000 1.196 185 G CA -0.650 44.456 45.100 0.009 0.000 0.908 185 G HN 0.617 nan 8.290 nan 0.000 0.524 186 R N -0.239 120.270 120.500 0.015 0.000 2.514 186 R HA 0.464 4.804 4.340 -0.000 0.000 0.296 186 R C -0.955 175.354 176.300 0.015 0.000 1.012 186 R CA -0.589 55.519 56.100 0.013 0.000 0.897 186 R CB 2.110 32.410 30.300 0.000 0.000 1.184 186 R HN 0.717 nan 8.270 nan 0.000 0.440 187 T N -0.965 113.616 114.554 0.046 0.000 2.824 187 T HA 0.300 4.650 4.350 -0.000 0.000 0.282 187 T C 0.375 175.177 174.700 0.170 0.000 0.993 187 T CA -0.727 61.414 62.100 0.068 0.000 0.967 187 T CB 0.987 69.938 68.868 0.139 0.000 0.960 187 T HN 0.852 nan 8.240 nan 0.000 0.441 188 H N 1.335 120.383 119.070 -0.037 0.000 3.047 188 H HA -0.152 4.404 4.556 -0.000 0.000 0.263 188 H C 0.334 175.624 175.328 -0.063 0.000 1.168 188 H CA 0.576 56.597 56.048 -0.045 0.000 1.152 188 H CB -1.033 28.709 29.762 -0.033 0.000 1.278 188 H HN 0.699 nan 8.280 nan 0.000 0.339 189 L N -2.344 118.886 121.223 0.013 0.000 4.950 189 L HA -0.217 4.123 4.340 -0.000 0.000 0.413 189 L C 0.732 177.592 176.870 -0.018 0.000 1.020 189 L CA 1.528 56.339 54.840 -0.049 0.000 1.239 189 L CB -1.468 40.530 42.059 -0.102 0.000 2.004 189 L HN 0.374 nan 8.230 nan 0.000 0.658 190 Q N 0.107 119.920 119.800 0.022 0.000 2.226 190 Q HA 0.510 4.850 4.340 -0.000 0.000 0.256 190 Q C -0.195 175.810 176.000 0.010 0.000 0.962 190 Q CA -0.540 55.268 55.803 0.008 0.000 0.887 190 Q CB 1.055 29.794 28.738 0.000 0.000 1.282 190 Q HN 0.097 nan 8.270 nan 0.000 0.449 191 D N 0.911 121.311 120.400 0.000 0.000 2.455 191 D HA 0.373 5.013 4.640 -0.000 0.000 0.241 191 D C -0.695 175.610 176.300 0.007 0.000 1.138 191 D CA 0.359 54.362 54.000 0.005 0.000 0.877 191 D CB 0.798 41.599 40.800 0.002 0.000 1.187 191 D HN 0.545 nan 8.370 nan 0.000 0.451 192 A N 1.625 124.453 122.820 0.013 0.000 2.548 192 A HA 0.649 4.969 4.320 -0.000 0.000 0.282 192 A C -0.191 177.401 177.584 0.013 0.000 1.288 192 A CA -0.707 51.340 52.037 0.016 0.000 0.748 192 A CB 0.542 19.558 19.000 0.028 0.000 1.339 192 A HN 0.380 nan 8.150 nan 0.000 0.475 193 T N 3.243 117.805 114.554 0.013 0.000 2.946 193 T HA 0.379 4.729 4.350 -0.000 0.000 0.311 193 T C -2.204 172.501 174.700 0.008 0.000 1.063 193 T CA -0.047 62.059 62.100 0.010 0.000 1.139 193 T CB 0.060 68.933 68.868 0.009 0.000 0.994 193 T HN 0.513 nan 8.240 nan 0.000 0.547 194 P HA 0.442 nan 4.420 nan 0.000 0.274 194 P C -0.685 176.614 177.300 -0.002 0.000 1.237 194 P CA -0.514 62.588 63.100 0.003 0.000 0.793 194 P CB 0.668 32.371 31.700 0.005 0.000 0.977 195 L N -1.985 119.234 121.223 -0.006 0.000 2.671 195 L HA 0.681 5.021 4.340 -0.000 0.000 0.259 195 L C -0.363 176.497 176.870 -0.016 0.000 1.021 195 L CA -0.994 53.838 54.840 -0.013 0.000 0.871 195 L CB 1.702 43.749 42.059 -0.020 0.000 1.472 195 L HN 0.380 nan 8.230 nan 0.000 0.410 196 T N -1.467 113.076 114.554 -0.019 0.000 2.882 196 T HA 0.317 4.667 4.350 -0.000 0.000 0.287 196 T C 1.032 175.715 174.700 -0.030 0.000 1.014 196 T CA -0.634 61.458 62.100 -0.013 0.000 1.049 196 T CB 1.488 70.356 68.868 0.000 0.000 1.001 196 T HN 0.761 nan 8.240 nan 0.000 0.525 197 L N 1.387 122.600 121.223 -0.015 0.000 2.083 197 L HA 0.068 4.408 4.340 -0.000 0.000 0.209 197 L C 2.707 179.557 176.870 -0.033 0.000 1.083 197 L CA 1.833 56.654 54.840 -0.032 0.000 0.752 197 L CB -1.016 41.031 42.059 -0.019 0.000 0.899 197 L HN 1.040 nan 8.230 nan 0.000 0.433 198 G N -1.323 107.495 108.800 0.031 0.000 2.432 198 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 198 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 198 G C 1.406 176.258 174.900 -0.080 0.000 1.135 198 G CA 0.341 45.437 45.100 -0.006 0.000 0.767 198 G HN 0.423 nan 8.290 nan 0.000 0.550 199 Q N -0.306 119.449 119.800 -0.074 0.000 2.046 199 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 199 Q C 2.407 178.318 176.000 -0.148 0.000 0.975 199 Q CA 1.301 57.053 55.803 -0.085 0.000 0.836 199 Q CB -0.142 28.562 28.738 -0.055 0.000 0.896 199 Q HN 0.662 nan 8.270 nan 0.000 0.428 200 E N 0.799 120.876 120.200 -0.204 0.000 2.038 200 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 200 E C 1.917 178.121 176.600 -0.660 0.000 1.000 200 E CA 1.031 57.231 56.400 -0.332 0.000 0.803 200 E CB -0.063 29.454 29.700 -0.306 0.000 0.750 200 E HN 0.317 nan 8.360 nan 0.000 0.448 201 I N 1.190 121.316 120.570 -0.740 0.000 2.361 201 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 201 I C 2.614 178.537 176.117 -0.323 0.000 1.133 201 I CA 1.176 61.961 61.300 -0.859 0.000 1.413 201 I CB -0.366 37.385 38.000 -0.415 0.000 1.073 201 I HN 0.203 nan 8.210 nan 0.000 0.424 202 S N 0.847 116.426 115.700 -0.200 0.000 2.442 202 S HA -0.093 4.377 4.470 -0.000 0.000 0.236 202 S C 2.085 176.669 174.600 -0.027 0.000 1.007 202 S CA 1.029 59.185 58.200 -0.073 0.000 0.965 202 S CB -0.867 62.296 63.200 -0.061 0.000 0.773 202 S HN 0.485 nan 8.310 nan 0.000 0.504 203 G N 0.522 109.276 108.800 -0.077 0.000 2.403 203 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.216 203 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.216 203 G C 1.131 176.150 174.900 0.198 0.000 1.154 203 G CA 0.649 45.770 45.100 0.034 0.000 0.784 203 G HN 0.557 nan 8.290 nan 0.000 0.538 204 W N 0.695 122.027 121.300 0.053 0.000 2.363 204 W HA 0.023 4.683 4.660 -0.000 0.000 0.296 204 W C 2.507 179.053 176.519 0.045 0.000 1.212 204 W CA 0.277 57.654 57.345 0.053 0.000 1.260 204 W CB -1.268 28.235 29.460 0.072 0.000 1.131 204 W HN 0.056 nan 8.180 nan 0.000 0.530 205 V N 0.869 120.937 119.914 0.256 0.000 2.307 205 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 205 V C 2.556 178.705 176.094 0.091 0.000 1.045 205 V CA 2.208 64.593 62.300 0.142 0.000 1.024 205 V CB -1.521 30.351 31.823 0.081 0.000 0.651 205 V HN 0.116 nan 8.190 nan 0.000 0.449 206 A N -0.590 122.281 122.820 0.086 0.000 1.940 206 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 206 A C 2.231 179.895 177.584 0.133 0.000 1.176 206 A CA 2.306 54.379 52.037 0.060 0.000 0.631 206 A CB -0.506 18.546 19.000 0.086 0.000 0.814 206 A HN 0.505 nan 8.150 nan 0.000 0.446 207 M N -0.663 119.047 119.600 0.183 0.000 2.086 207 M HA -0.097 4.383 4.480 -0.000 0.000 0.261 207 M C 2.018 178.407 176.300 0.148 0.000 1.067 207 M CA 1.419 56.835 55.300 0.194 0.000 1.116 207 M CB -0.429 32.269 32.600 0.162 0.000 1.348 207 M HN 0.368 nan 8.290 nan 0.000 0.407 208 L N -0.608 120.677 121.223 0.104 0.000 2.141 208 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 208 L C 2.164 179.053 176.870 0.031 0.000 1.094 208 L CA 1.133 56.009 54.840 0.059 0.000 0.763 208 L CB -0.668 41.423 42.059 0.054 0.000 0.908 208 L HN 0.363 nan 8.230 nan 0.000 0.437 209 E N -0.992 119.212 120.200 0.007 0.000 2.107 209 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 209 E C 2.135 178.685 176.600 -0.083 0.000 0.982 209 E CA 0.618 56.979 56.400 -0.065 0.000 0.809 209 E CB -0.007 29.621 29.700 -0.120 0.000 0.756 209 E HN 0.488 nan 8.360 nan 0.000 0.459 210 H N 0.851 119.908 119.070 -0.021 0.000 2.353 210 H HA -0.025 4.531 4.556 -0.000 0.000 0.300 210 H C 1.968 177.279 175.328 -0.028 0.000 1.090 210 H CA 0.969 56.992 56.048 -0.042 0.000 1.327 210 H CB 0.014 29.803 29.762 0.045 0.000 1.383 210 H HN 0.160 nan 8.280 nan 0.000 0.508 211 N N 0.752 119.561 118.700 0.182 0.000 2.120 211 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 211 N C 2.186 177.715 175.510 0.031 0.000 1.024 211 N CA 0.643 53.778 53.050 0.142 0.000 0.852 211 N CB -0.370 38.160 38.487 0.070 0.000 1.003 211 N HN 0.183 nan 8.380 nan 0.000 0.424 212 L N 2.156 123.361 121.223 -0.029 0.000 2.013 212 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 212 L C 2.229 178.994 176.870 -0.175 0.000 1.073 212 L CA 1.843 56.633 54.840 -0.083 0.000 0.753 212 L CB -0.658 41.352 42.059 -0.081 0.000 0.890 212 L HN -0.074 nan 8.230 nan 0.000 0.432 213 K N -1.061 119.190 120.400 -0.248 0.000 2.032 213 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 213 K C 2.246 178.359 176.600 -0.811 0.000 1.048 213 K CA 1.782 57.759 56.287 -0.516 0.000 0.927 213 K CB -0.385 31.855 32.500 -0.433 0.000 0.712 213 K HN 0.525 nan 8.250 nan 0.000 0.441 214 H N -0.385 118.490 119.070 -0.326 0.000 2.389 214 H HA -0.023 4.533 4.556 -0.000 0.000 0.299 214 H C 2.151 177.406 175.328 -0.122 0.000 1.081 214 H CA 1.635 57.587 56.048 -0.159 0.000 1.345 214 H CB -0.071 29.692 29.762 0.001 0.000 1.393 214 H HN 0.207 nan 8.280 nan 0.000 0.520 215 I N 0.801 121.361 120.570 -0.017 0.000 2.315 215 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 215 I C 2.184 178.275 176.117 -0.042 0.000 1.117 215 I CA 1.065 62.356 61.300 -0.014 0.000 1.404 215 I CB -0.131 37.850 38.000 -0.032 0.000 1.071 215 I HN 0.212 nan 8.210 nan 0.000 0.419 216 E N 0.092 120.202 120.200 -0.150 0.000 2.150 216 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 216 E C 1.979 178.569 176.600 -0.017 0.000 0.985 216 E CA 1.178 57.502 56.400 -0.127 0.000 0.814 216 E CB -0.106 29.477 29.700 -0.195 0.000 0.752 216 E HN 0.608 nan 8.360 nan 0.000 0.466 217 Y N 0.422 120.745 120.300 0.038 0.000 2.439 217 Y HA -0.116 4.434 4.550 0.000 0.000 0.292 217 Y C 2.661 178.596 175.900 0.060 0.000 1.130 217 Y CA 0.557 58.684 58.100 0.046 0.000 1.254 217 Y CB 0.148 38.648 38.460 0.065 0.000 1.000 217 Y HN 0.092 nan 8.280 nan 0.000 0.554 218 S N -0.418 115.402 115.700 0.200 0.000 2.558 218 S HA 0.011 4.481 4.470 -0.000 0.000 0.217 218 S C 1.510 176.170 174.600 0.100 0.000 0.975 218 S CA 0.028 58.319 58.200 0.153 0.000 0.912 218 S CB -0.553 62.727 63.200 0.134 0.000 0.776 218 S HN 0.429 nan 8.310 nan 0.000 0.526 219 L N 1.100 122.366 121.223 0.072 0.000 2.027 219 L HA 0.055 4.395 4.340 -0.000 0.000 0.206 219 L C -0.600 176.287 176.870 0.029 0.000 1.074 219 L CA 1.061 55.915 54.840 0.022 0.000 0.745 219 L CB -1.892 40.163 42.059 -0.007 0.000 0.898 219 L HN 0.234 nan 8.230 nan 0.000 0.433 220 P HA -0.219 nan 4.420 nan 0.000 0.216 220 P C 1.458 178.834 177.300 0.127 0.000 1.153 220 P CA 1.503 64.644 63.100 0.068 0.000 0.858 220 P CB -0.060 31.680 31.700 0.067 0.000 0.789 221 H N -0.616 118.468 119.070 0.023 0.000 2.389 221 H HA -0.024 4.532 4.556 -0.000 0.000 0.299 221 H C 1.631 176.965 175.328 0.010 0.000 1.081 221 H CA 1.042 57.110 56.048 0.033 0.000 1.345 221 H CB -0.732 29.052 29.762 0.035 0.000 1.393 221 H HN -0.128 nan 8.280 nan 0.000 0.520 222 V N 0.560 120.457 119.914 -0.028 0.000 2.809 222 V HA -0.086 4.034 4.120 -0.000 0.000 0.256 222 V C 2.592 178.647 176.094 -0.065 0.000 1.080 222 V CA 1.197 63.289 62.300 -0.347 0.000 1.102 222 V CB -0.964 30.639 31.823 -0.367 0.000 0.705 222 V HN 0.539 nan 8.190 nan 0.000 0.475 223 A N -0.556 122.309 122.820 0.074 0.000 2.209 223 A HA -0.026 4.294 4.320 -0.000 0.000 0.212 223 A C 0.974 178.743 177.584 0.309 0.000 1.158 223 A CA 0.286 52.423 52.037 0.167 0.000 0.742 223 A CB -0.344 18.655 19.000 -0.001 0.000 0.790 223 A HN 0.607 nan 8.150 nan 0.000 0.472 224 E N 0.268 120.647 120.200 0.298 0.000 2.223 224 E HA 0.431 4.781 4.350 -0.000 0.000 0.282 224 E C -1.037 175.703 176.600 0.232 0.000 1.046 224 E CA -0.208 56.343 56.400 0.252 0.000 0.857 224 E CB 0.860 30.708 29.700 0.247 0.000 1.055 224 E HN 0.400 nan 8.360 nan 0.000 0.409 225 L N 1.920 123.203 121.223 0.100 0.000 2.322 225 L HA 0.366 4.706 4.340 -0.000 0.000 0.279 225 L C 1.034 177.853 176.870 -0.085 0.000 1.036 225 L CA -0.477 54.343 54.840 -0.035 0.000 0.807 225 L CB 1.470 43.473 42.059 -0.093 0.000 1.226 225 L HN 0.633 nan 8.230 nan 0.000 0.433 226 A N 3.150 125.881 122.820 -0.148 0.000 2.072 226 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 226 A C 0.984 178.507 177.584 -0.102 0.000 1.156 226 A CA 0.099 52.059 52.037 -0.128 0.000 0.701 226 A CB 0.018 18.927 19.000 -0.151 0.000 0.816 226 A HN 0.567 nan 8.150 nan 0.000 0.458 227 L N 0.903 122.062 121.223 -0.108 0.000 2.700 227 L HA 0.162 4.502 4.340 -0.000 0.000 0.276 227 L C 1.149 177.978 176.870 -0.068 0.000 1.200 227 L CA 2.155 56.945 54.840 -0.084 0.000 0.951 227 L CB -0.537 41.439 42.059 -0.139 0.000 1.226 227 L HN 0.673 nan 8.230 nan 0.000 0.489 228 G N 3.278 112.092 108.800 0.025 0.000 2.367 228 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.181 228 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.181 228 G C 0.777 175.693 174.900 0.027 0.000 1.000 228 G CA 0.051 45.201 45.100 0.083 0.000 0.693 228 G HN 0.911 nan 8.290 nan 0.000 0.480 229 G N 0.514 109.291 108.800 -0.038 0.000 2.939 229 G HA2 0.460 4.420 3.960 -0.000 0.000 0.210 229 G HA3 0.460 4.420 3.960 -0.000 0.000 0.210 229 G C 1.383 176.248 174.900 -0.058 0.000 1.160 229 G CA 2.322 47.359 45.100 -0.104 0.000 0.770 229 G HN 2.006 nan 8.290 nan 0.000 0.543 230 T N -1.196 113.355 114.554 -0.006 0.000 14.059 230 T HA -0.431 3.919 4.350 -0.000 0.000 0.419 230 T C 2.006 176.709 174.700 0.005 0.000 1.441 230 T CA 2.291 64.397 62.100 0.010 0.000 2.333 230 T CB -1.478 67.397 68.868 0.011 0.000 2.762 230 T HN 1.246 nan 8.240 nan 0.000 0.312 231 A N 1.231 124.058 122.820 0.012 0.000 1.872 231 A HA 0.381 4.701 4.320 -0.000 0.000 0.214 231 A C 2.750 180.355 177.584 0.036 0.000 1.187 231 A CA 3.477 55.528 52.037 0.023 0.000 0.614 231 A CB -0.670 18.346 19.000 0.026 0.000 0.826 231 A HN 2.004 nan 8.150 nan 0.000 0.442 232 V N -5.535 114.406 119.914 0.046 0.000 3.432 232 V HA 0.620 4.740 4.120 -0.000 0.000 0.298 232 V C 1.165 177.306 176.094 0.078 0.000 1.464 232 V CA 0.742 63.099 62.300 0.095 0.000 1.046 232 V CB -0.328 31.577 31.823 0.136 0.000 0.887 232 V HN 1.497 nan 8.190 nan 0.000 0.441 233 G N 1.388 110.138 108.800 -0.083 0.000 2.238 233 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 233 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 233 G C 1.060 175.672 174.900 -0.480 0.000 0.996 233 G CA 0.901 45.742 45.100 -0.432 0.000 0.632 233 G HN 1.051 nan 8.290 nan 0.000 0.503 234 T N -0.845 113.671 114.554 -0.063 0.000 2.962 234 T HA 0.350 4.700 4.350 -0.000 0.000 0.270 234 T C 2.432 177.134 174.700 0.003 0.000 1.088 234 T CA 1.777 63.922 62.100 0.075 0.000 1.127 234 T CB -0.266 68.692 68.868 0.151 0.000 0.883 234 T HN 2.303 nan 8.240 nan 0.000 0.493 235 G N 1.004 109.786 108.800 -0.029 0.000 2.198 235 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.257 235 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.257 235 G C -0.196 174.709 174.900 0.008 0.000 1.042 235 G CA 0.014 45.109 45.100 -0.008 0.000 0.791 235 G HN 0.743 nan 8.290 nan 0.000 0.502 236 L N 0.781 122.011 121.223 0.011 0.000 2.455 236 L HA 0.407 4.747 4.340 -0.000 0.000 0.272 236 L C 0.957 177.823 176.870 -0.007 0.000 1.174 236 L CA 0.634 55.479 54.840 0.008 0.000 0.869 236 L CB -0.085 41.983 42.059 0.015 0.000 1.130 236 L HN 0.474 nan 8.230 nan 0.000 0.474 237 N N 1.833 120.524 118.700 -0.015 0.000 2.771 237 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 237 N C -0.604 174.873 175.510 -0.056 0.000 1.069 237 N CA 0.976 54.007 53.050 -0.031 0.000 0.688 237 N CB -1.941 36.527 38.487 -0.032 0.000 0.928 237 N HN 0.861 nan 8.380 nan 0.000 0.551 238 T N -4.270 110.257 114.554 -0.046 0.000 2.923 238 T HA 0.320 4.670 4.350 -0.000 0.000 0.311 238 T C -0.437 174.266 174.700 0.005 0.000 1.183 238 T CA -0.805 61.249 62.100 -0.076 0.000 1.020 238 T CB 2.219 71.063 68.868 -0.041 0.000 1.165 238 T HN 0.246 nan 8.240 nan 0.000 0.482 239 H N 2.700 121.734 119.070 -0.060 0.000 3.004 239 H HA 0.231 4.787 4.556 -0.000 0.000 0.316 239 H C -1.654 173.725 175.328 0.083 0.000 1.014 239 H CA -0.819 55.242 56.048 0.021 0.000 1.454 239 H CB 0.916 30.701 29.762 0.037 0.000 1.472 239 H HN 0.347 nan 8.280 nan 0.000 0.571 240 P HA -0.220 nan 4.420 nan 0.000 0.218 240 P C 0.442 177.777 177.300 0.058 0.000 1.150 240 P CA 1.770 64.822 63.100 -0.080 0.000 0.841 240 P CB 0.243 31.838 31.700 -0.174 0.000 0.784 241 E N -3.102 117.216 120.200 0.196 0.000 2.478 241 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 241 E C 1.539 178.279 176.600 0.234 0.000 1.045 241 E CA -0.052 56.492 56.400 0.240 0.000 0.868 241 E CB -0.425 29.462 29.700 0.311 0.000 0.885 241 E HN 0.296 nan 8.360 nan 0.000 0.505 242 Y N 2.146 122.535 120.300 0.148 0.000 2.081 242 Y HA -0.347 4.203 4.550 -0.000 0.000 0.280 242 Y C 2.316 178.236 175.900 0.034 0.000 1.163 242 Y CA 1.759 59.906 58.100 0.079 0.000 1.135 242 Y CB -0.614 37.894 38.460 0.080 0.000 0.970 242 Y HN 0.028 nan 8.280 nan 0.000 0.498 243 A N 0.528 123.338 122.820 -0.017 0.000 1.859 243 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 243 A C 2.467 179.979 177.584 -0.121 0.000 1.198 243 A CA 2.281 54.245 52.037 -0.120 0.000 0.629 243 A CB -1.017 17.969 19.000 -0.023 0.000 0.830 243 A HN 0.557 nan 8.150 nan 0.000 0.446 244 R N -0.617 119.857 120.500 -0.044 0.000 2.096 244 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 244 R C 2.428 178.700 176.300 -0.046 0.000 1.127 244 R CA 1.517 57.600 56.100 -0.028 0.000 0.968 244 R CB -0.245 30.059 30.300 0.007 0.000 0.861 244 R HN 0.550 nan 8.270 nan 0.000 0.440 245 R N -0.209 120.259 120.500 -0.053 0.000 2.081 245 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 245 R C 2.335 178.565 176.300 -0.117 0.000 1.131 245 R CA 1.440 57.506 56.100 -0.057 0.000 0.960 245 R CB -0.499 29.792 30.300 -0.015 0.000 0.856 245 R HN 0.139 nan 8.270 nan 0.000 0.436 246 V N 0.878 120.644 119.914 -0.247 0.000 2.427 246 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 246 V C 2.140 178.127 176.094 -0.178 0.000 1.051 246 V CA 2.002 64.134 62.300 -0.279 0.000 1.048 246 V CB -0.265 31.247 31.823 -0.518 0.000 0.666 246 V HN 0.409 nan 8.190 nan 0.000 0.456 247 A N -0.463 122.271 122.820 -0.143 0.000 1.898 247 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 247 A C 1.888 179.471 177.584 -0.001 0.000 1.181 247 A CA 2.028 54.024 52.037 -0.069 0.000 0.620 247 A CB -0.781 18.202 19.000 -0.028 0.000 0.819 247 A HN 0.598 nan 8.150 nan 0.000 0.442 248 D N -0.742 119.653 120.400 -0.008 0.000 2.117 248 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 248 D C 1.959 178.270 176.300 0.018 0.000 0.987 248 D CA 1.568 55.579 54.000 0.017 0.000 0.829 248 D CB -0.170 40.634 40.800 0.007 0.000 0.961 248 D HN 0.538 nan 8.370 nan 0.000 0.460 249 E N 0.376 120.569 120.200 -0.012 0.000 2.077 249 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 249 E C 2.019 178.621 176.600 0.003 0.000 0.989 249 E CA 0.774 57.168 56.400 -0.010 0.000 0.800 249 E CB -0.380 29.300 29.700 -0.032 0.000 0.746 249 E HN 0.257 nan 8.360 nan 0.000 0.452 250 L N -0.188 121.021 121.223 -0.023 0.000 2.083 250 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 250 L C 2.430 179.394 176.870 0.157 0.000 1.083 250 L CA 1.152 55.977 54.840 -0.025 0.000 0.752 250 L CB -0.476 41.445 42.059 -0.230 0.000 0.899 250 L HN 0.232 nan 8.230 nan 0.000 0.433 251 A N -0.727 122.218 122.820 0.207 0.000 1.929 251 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 251 A C 2.307 179.964 177.584 0.121 0.000 1.176 251 A CA 1.317 53.498 52.037 0.241 0.000 0.628 251 A CB -0.616 18.486 19.000 0.170 0.000 0.816 251 A HN 0.181 nan 8.150 nan 0.000 0.444 252 V N 1.088 121.048 119.914 0.077 0.000 2.295 252 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 252 V C 2.510 178.633 176.094 0.047 0.000 1.049 252 V CA 2.106 64.434 62.300 0.047 0.000 1.024 252 V CB -0.767 31.074 31.823 0.030 0.000 0.648 252 V HN 0.770 nan 8.190 nan 0.000 0.447 253 I N -0.478 120.124 120.570 0.053 0.000 2.500 253 I HA -0.074 4.096 4.170 -0.000 0.000 0.252 253 I C 2.304 178.461 176.117 0.066 0.000 1.142 253 I CA 1.765 63.093 61.300 0.047 0.000 1.451 253 I CB -0.877 37.142 38.000 0.031 0.000 1.093 253 I HN 0.432 nan 8.210 nan 0.000 0.430 254 T N -3.002 111.619 114.554 0.112 0.000 3.057 254 T HA 0.097 4.447 4.350 -0.000 0.000 0.254 254 T C 1.203 175.950 174.700 0.078 0.000 1.094 254 T CA 0.640 62.820 62.100 0.134 0.000 1.088 254 T CB -0.662 68.382 68.868 0.293 0.000 0.934 254 T HN 0.555 nan 8.240 nan 0.000 0.497 255 C N 1.197 120.533 119.300 0.060 0.000 4.392 255 C HA 0.040 4.500 4.460 -0.000 0.000 0.280 255 C C 1.115 176.082 174.990 -0.039 0.000 1.381 255 C CA -0.365 58.661 59.018 0.013 0.000 1.871 255 C CB -2.855 24.889 27.740 0.007 0.000 1.323 255 C HN 1.041 nan 8.230 nan 0.000 0.772 256 A N 0.786 123.557 122.820 -0.082 0.000 2.306 256 A HA 0.763 5.083 4.320 -0.000 0.000 0.330 256 A C -1.298 176.092 177.584 -0.322 0.000 1.146 256 A CA -1.182 50.676 52.037 -0.298 0.000 0.827 256 A CB 0.711 19.344 19.000 -0.613 0.000 1.178 256 A HN 0.272 nan 8.150 nan 0.000 0.490 257 P HA 0.103 nan 4.420 nan 0.000 0.249 257 P C -0.689 176.519 177.300 -0.153 0.000 1.686 257 P CA 0.106 63.094 63.100 -0.187 0.000 0.873 257 P CB -0.733 30.887 31.700 -0.134 0.000 1.828 258 F N 1.090 121.042 119.950 0.003 0.000 2.563 258 F HA 0.137 4.664 4.527 -0.000 0.000 0.363 258 F C 1.488 177.288 175.800 0.001 0.000 1.123 258 F CA -0.031 57.971 58.000 0.004 0.000 1.307 258 F CB 0.600 39.597 39.000 -0.005 0.000 1.115 258 F HN -0.021 nan 8.300 nan 0.000 0.592 259 V N -0.656 119.391 119.914 0.222 0.000 3.114 259 V HA 0.549 4.669 4.120 -0.000 0.000 0.308 259 V C -0.477 175.670 176.094 0.088 0.000 1.168 259 V CA -0.903 61.465 62.300 0.114 0.000 1.015 259 V CB 1.426 33.296 31.823 0.079 0.000 1.050 259 V HN 0.676 nan 8.190 nan 0.000 0.433 260 T N 2.087 116.665 114.554 0.039 0.000 2.907 260 T HA 0.612 4.962 4.350 -0.000 0.000 0.298 260 T C 0.447 175.161 174.700 0.023 0.000 1.017 260 T CA 0.468 62.573 62.100 0.009 0.000 1.118 260 T CB 0.593 69.450 68.868 -0.018 0.000 0.948 260 T HN 1.805 nan 8.240 nan 0.000 0.531 261 A N 6.839 129.668 122.820 0.015 0.000 2.522 261 A HA 0.355 4.675 4.320 -0.000 0.000 0.256 261 A C -1.247 176.344 177.584 0.012 0.000 1.086 261 A CA -1.061 50.993 52.037 0.028 0.000 0.763 261 A CB -0.127 18.884 19.000 0.018 0.000 1.024 261 A HN 0.715 nan 8.150 nan 0.000 0.502 262 P HA -0.101 nan 4.420 nan 0.000 0.219 262 P C 0.262 177.583 177.300 0.035 0.000 1.146 262 P CA 1.189 64.304 63.100 0.025 0.000 0.808 262 P CB 0.224 31.938 31.700 0.024 0.000 0.779 263 N N -0.496 118.229 118.700 0.040 0.000 2.531 263 N HA 0.064 4.804 4.740 -0.000 0.000 0.268 263 N C 0.565 176.071 175.510 -0.007 0.000 1.023 263 N CA -0.295 52.799 53.050 0.074 0.000 0.896 263 N CB 0.811 39.379 38.487 0.136 0.000 1.233 263 N HN -0.271 nan 8.380 nan 0.000 0.512 264 K N 2.438 122.726 120.400 -0.186 0.000 2.288 264 K HA 0.016 4.336 4.320 -0.000 0.000 0.201 264 K C 1.223 177.632 176.600 -0.318 0.000 1.048 264 K CA 0.859 56.965 56.287 -0.302 0.000 0.956 264 K CB -0.092 32.152 32.500 -0.427 0.000 0.746 264 K HN 0.498 nan 8.250 nan 0.000 0.461 265 F N 1.753 121.723 119.950 0.033 0.000 2.186 265 F HA -0.106 4.421 4.527 0.000 0.000 0.299 265 F C 2.528 178.354 175.800 0.042 0.000 1.090 265 F CA 1.011 59.034 58.000 0.039 0.000 1.307 265 F CB -0.259 38.765 39.000 0.039 0.000 1.019 265 F HN 0.095 nan 8.300 nan 0.000 0.489 266 E N 1.315 121.633 120.200 0.197 0.000 2.107 266 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 266 E C 2.263 178.921 176.600 0.096 0.000 0.982 266 E CA 1.093 57.579 56.400 0.143 0.000 0.809 266 E CB -0.205 29.578 29.700 0.138 0.000 0.756 266 E HN 0.304 nan 8.360 nan 0.000 0.459 267 A N 1.275 124.126 122.820 0.052 0.000 1.933 267 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 267 A C 2.379 179.944 177.584 -0.032 0.000 1.175 267 A CA 1.084 53.117 52.037 -0.006 0.000 0.628 267 A CB -0.413 18.556 19.000 -0.052 0.000 0.814 267 A HN 0.306 nan 8.150 nan 0.000 0.444 268 L N -1.610 119.608 121.223 -0.009 0.000 2.202 268 L HA 0.038 4.378 4.340 -0.000 0.000 0.205 268 L C 2.871 179.773 176.870 0.053 0.000 1.083 268 L CA 0.870 55.716 54.840 0.009 0.000 0.790 268 L CB -0.474 41.589 42.059 0.006 0.000 0.942 268 L HN 0.399 nan 8.230 nan 0.000 0.452 269 A N -0.284 122.587 122.820 0.084 0.000 2.119 269 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 269 A C 1.188 178.816 177.584 0.073 0.000 1.153 269 A CA 1.368 53.462 52.037 0.095 0.000 0.692 269 A CB -0.495 18.577 19.000 0.120 0.000 0.799 269 A HN 0.478 nan 8.150 nan 0.000 0.458 270 T N -6.311 108.280 114.554 0.061 0.000 2.865 270 T HA 0.409 4.759 4.350 -0.000 0.000 0.294 270 T C -0.354 174.367 174.700 0.035 0.000 1.119 270 T CA -0.267 61.862 62.100 0.050 0.000 1.007 270 T CB 1.487 70.390 68.868 0.058 0.000 1.225 270 T HN 0.084 nan 8.240 nan 0.000 0.515 271 C N 1.478 120.794 119.300 0.028 0.000 2.849 271 C HA 0.363 4.823 4.460 -0.000 0.000 0.271 271 C C 1.530 176.515 174.990 -0.008 0.000 1.519 271 C CA -0.507 58.520 59.018 0.016 0.000 1.783 271 C CB -1.596 26.160 27.740 0.027 0.000 2.869 271 C HN 0.925 nan 8.230 nan 0.000 0.527 272 D N 2.266 122.668 120.400 0.002 0.000 2.133 272 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 272 D C 2.204 178.436 176.300 -0.114 0.000 0.997 272 D CA 1.881 55.883 54.000 0.004 0.000 0.840 272 D CB -0.143 40.721 40.800 0.107 0.000 0.947 272 D HN 0.523 nan 8.370 nan 0.000 0.452 273 A N 0.330 122.924 122.820 -0.376 0.000 1.940 273 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 273 A C 2.349 179.742 177.584 -0.318 0.000 1.176 273 A CA 1.100 52.726 52.037 -0.685 0.000 0.631 273 A CB -0.685 17.828 19.000 -0.811 0.000 0.814 273 A HN 0.259 nan 8.150 nan 0.000 0.446 274 L N -0.947 120.131 121.223 -0.242 0.000 2.209 274 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 274 L C 2.413 179.310 176.870 0.045 0.000 1.094 274 L CA 0.420 55.113 54.840 -0.244 0.000 0.790 274 L CB -0.416 41.426 42.059 -0.362 0.000 0.932 274 L HN 0.215 nan 8.230 nan 0.000 0.447 275 V N -0.384 119.548 119.914 0.031 0.000 2.295 275 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 275 V C 2.590 178.759 176.094 0.125 0.000 1.049 275 V CA 1.571 63.923 62.300 0.086 0.000 1.024 275 V CB -0.439 31.409 31.823 0.043 0.000 0.648 275 V HN 0.463 nan 8.190 nan 0.000 0.447 276 Q N -0.238 119.613 119.800 0.086 0.000 2.046 276 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 276 Q C 2.476 178.555 176.000 0.132 0.000 0.975 276 Q CA 1.895 57.759 55.803 0.101 0.000 0.836 276 Q CB -0.615 28.187 28.738 0.106 0.000 0.896 276 Q HN 0.639 nan 8.270 nan 0.000 0.428 277 A N 0.281 123.191 122.820 0.150 0.000 1.908 277 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 277 A C 1.851 179.613 177.584 0.298 0.000 1.181 277 A CA 1.976 54.151 52.037 0.230 0.000 0.627 277 A CB -0.855 18.301 19.000 0.259 0.000 0.818 277 A HN 0.438 nan 8.150 nan 0.000 0.445 278 H N -0.575 118.678 119.070 0.306 0.000 2.491 278 H HA 0.055 4.611 4.556 -0.000 0.000 0.290 278 H C 2.089 177.437 175.328 0.034 0.000 1.050 278 H CA 1.195 57.321 56.048 0.129 0.000 1.309 278 H CB -0.268 29.597 29.762 0.171 0.000 1.392 278 H HN 0.398 nan 8.280 nan 0.000 0.554 279 G N -0.279 108.587 108.800 0.110 0.000 2.422 279 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 279 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 279 G C 1.844 176.712 174.900 -0.052 0.000 1.146 279 G CA 0.635 45.752 45.100 0.028 0.000 0.769 279 G HN 0.524 nan 8.290 nan 0.000 0.547 280 A N 0.322 123.122 122.820 -0.035 0.000 1.969 280 A HA 0.208 4.528 4.320 -0.000 0.000 0.218 280 A C 2.388 179.896 177.584 -0.126 0.000 1.169 280 A CA 0.920 52.922 52.037 -0.058 0.000 0.635 280 A CB -0.253 18.759 19.000 0.020 0.000 0.810 280 A HN 0.358 nan 8.150 nan 0.000 0.445 281 L N -0.426 120.662 121.223 -0.225 0.000 2.109 281 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 281 L C 2.505 179.175 176.870 -0.333 0.000 1.086 281 L CA 1.745 56.377 54.840 -0.346 0.000 0.760 281 L CB -0.430 41.269 42.059 -0.599 0.000 0.910 281 L HN 0.498 nan 8.230 nan 0.000 0.437 282 K N 0.439 120.638 120.400 -0.335 0.000 2.288 282 K HA -0.015 4.305 4.320 -0.000 0.000 0.201 282 K C 1.860 178.377 176.600 -0.138 0.000 1.048 282 K CA 1.244 57.408 56.287 -0.204 0.000 0.956 282 K CB -0.966 31.465 32.500 -0.115 0.000 0.746 282 K HN 0.110 nan 8.250 nan 0.000 0.461 283 G N 1.455 110.173 108.800 -0.138 0.000 2.404 283 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 283 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 283 G C 1.418 176.260 174.900 -0.098 0.000 1.174 283 G CA 0.736 45.766 45.100 -0.117 0.000 0.780 283 G HN 0.287 nan 8.290 nan 0.000 0.537 284 L N 1.320 122.480 121.223 -0.105 0.000 2.131 284 L HA 0.203 4.543 4.340 -0.000 0.000 0.210 284 L C 2.957 179.762 176.870 -0.109 0.000 1.092 284 L CA 2.010 56.795 54.840 -0.091 0.000 0.759 284 L CB -0.509 41.492 42.059 -0.097 0.000 0.903 284 L HN 0.216 nan 8.230 nan 0.000 0.435 285 A N -0.478 122.266 122.820 -0.128 0.000 1.930 285 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 285 A C 2.439 179.960 177.584 -0.104 0.000 1.175 285 A CA 1.513 53.477 52.037 -0.123 0.000 0.627 285 A CB -1.037 17.889 19.000 -0.123 0.000 0.815 285 A HN 0.554 nan 8.150 nan 0.000 0.443 286 A N -0.646 122.121 122.820 -0.088 0.000 1.969 286 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 286 A C 2.413 179.956 177.584 -0.069 0.000 1.169 286 A CA 1.921 53.916 52.037 -0.069 0.000 0.635 286 A CB -0.651 18.314 19.000 -0.058 0.000 0.810 286 A HN 0.438 nan 8.150 nan 0.000 0.445 287 S N -0.070 115.588 115.700 -0.070 0.000 2.357 287 S HA -0.034 4.436 4.470 -0.000 0.000 0.221 287 S C 1.823 176.355 174.600 -0.113 0.000 1.031 287 S CA 1.281 59.445 58.200 -0.059 0.000 0.982 287 S CB -0.431 62.751 63.200 -0.031 0.000 0.853 287 S HN 0.512 nan 8.310 nan 0.000 0.458 288 L N 0.653 121.788 121.223 -0.147 0.000 2.083 288 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 288 L C 2.545 179.261 176.870 -0.256 0.000 1.083 288 L CA 1.163 55.862 54.840 -0.235 0.000 0.752 288 L CB -0.446 41.469 42.059 -0.238 0.000 0.899 288 L HN 0.340 nan 8.230 nan 0.000 0.433 289 M N -0.181 119.315 119.600 -0.172 0.000 2.108 289 M HA -0.228 4.252 4.480 -0.000 0.000 0.261 289 M C 2.310 178.540 176.300 -0.117 0.000 1.066 289 M CA 1.789 57.008 55.300 -0.134 0.000 1.107 289 M CB -0.236 32.315 32.600 -0.083 0.000 1.356 289 M HN -0.059 nan 8.290 nan 0.000 0.406 290 K N 0.380 120.719 120.400 -0.102 0.000 2.025 290 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 290 K C 1.874 178.388 176.600 -0.143 0.000 1.049 290 K CA 1.747 57.996 56.287 -0.064 0.000 0.933 290 K CB -0.486 32.001 32.500 -0.023 0.000 0.714 290 K HN 0.493 nan 8.250 nan 0.000 0.438 291 I N 0.969 121.357 120.570 -0.303 0.000 2.179 291 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 291 I C 2.480 178.255 176.117 -0.569 0.000 1.088 291 I CA 1.291 62.189 61.300 -0.669 0.000 1.357 291 I CB -0.372 37.206 38.000 -0.703 0.000 1.051 291 I HN 0.125 nan 8.210 nan 0.000 0.409 292 A N 0.667 123.229 122.820 -0.430 0.000 1.933 292 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 292 A C 2.076 179.593 177.584 -0.113 0.000 1.175 292 A CA 1.757 53.605 52.037 -0.315 0.000 0.628 292 A CB -0.588 18.195 19.000 -0.361 0.000 0.814 292 A HN 0.397 nan 8.150 nan 0.000 0.444 293 N N 0.348 119.016 118.700 -0.054 0.000 2.142 293 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 293 N C 1.173 176.839 175.510 0.261 0.000 1.023 293 N CA 1.445 54.570 53.050 0.126 0.000 0.852 293 N CB -0.424 38.172 38.487 0.181 0.000 0.998 293 N HN 0.391 nan 8.380 nan 0.000 0.424 294 D N 0.319 120.815 120.400 0.160 0.000 2.104 294 D HA -0.100 4.540 4.640 -0.000 0.000 0.194 294 D C 2.075 178.543 176.300 0.280 0.000 0.994 294 D CA 0.591 54.755 54.000 0.273 0.000 0.830 294 D CB -0.303 40.714 40.800 0.361 0.000 0.959 294 D HN -0.017 nan 8.370 nan 0.000 0.452 295 V N 1.565 121.546 119.914 0.112 0.000 2.233 295 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 295 V C 2.489 178.660 176.094 0.128 0.000 1.050 295 V CA 2.400 64.786 62.300 0.144 0.000 1.010 295 V CB -0.562 31.321 31.823 0.100 0.000 0.637 295 V HN 0.265 nan 8.190 nan 0.000 0.444 296 R N -0.747 119.785 120.500 0.054 0.000 2.091 296 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 296 R C 2.050 178.298 176.300 -0.087 0.000 1.136 296 R CA 2.126 58.188 56.100 -0.063 0.000 0.959 296 R CB -0.927 29.258 30.300 -0.192 0.000 0.856 296 R HN 0.537 nan 8.270 nan 0.000 0.437 297 W N 0.460 121.792 121.300 0.053 0.000 2.418 297 W HA 0.036 4.696 4.660 -0.000 0.000 0.292 297 W C 1.774 178.332 176.519 0.064 0.000 1.213 297 W CA -0.069 57.308 57.345 0.053 0.000 1.283 297 W CB -0.176 29.316 29.460 0.055 0.000 1.119 297 W HN 0.026 nan 8.180 nan 0.000 0.542 298 L N 0.100 121.511 121.223 0.313 0.000 2.201 298 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 298 L C 2.145 179.103 176.870 0.146 0.000 1.105 298 L CA 1.798 56.772 54.840 0.224 0.000 0.775 298 L CB -1.212 40.995 42.059 0.246 0.000 0.913 298 L HN 0.004 nan 8.230 nan 0.000 0.440 299 A N -1.926 120.962 122.820 0.113 0.000 2.348 299 A HA 0.204 4.524 4.320 -0.000 0.000 0.224 299 A C 1.080 178.682 177.584 0.030 0.000 1.227 299 A CA 0.241 52.313 52.037 0.060 0.000 0.885 299 A CB -0.473 18.553 19.000 0.043 0.000 0.933 299 A HN 0.371 nan 8.150 nan 0.000 0.506 300 S N -0.649 115.075 115.700 0.039 0.000 2.568 300 S HA 0.564 5.034 4.470 -0.000 0.000 0.282 300 S C 0.649 175.267 174.600 0.030 0.000 1.338 300 S CA 0.258 58.462 58.200 0.006 0.000 1.045 300 S CB 1.149 64.362 63.200 0.021 0.000 0.873 300 S HN 1.599 nan 8.310 nan 0.000 0.516 301 G N 1.661 110.466 108.800 0.010 0.000 2.534 301 G HA2 0.224 4.184 3.960 -0.000 0.000 0.142 301 G HA3 0.224 4.184 3.960 -0.000 0.000 0.142 301 G C -2.255 172.647 174.900 0.004 0.000 1.178 301 G CA -0.119 44.992 45.100 0.017 0.000 1.037 301 G HN 0.591 nan 8.290 nan 0.000 0.474 302 P HA 0.095 nan 4.420 nan 0.000 0.225 302 P C 1.110 178.419 177.300 0.016 0.000 1.156 302 P CA 0.795 63.901 63.100 0.010 0.000 0.787 302 P CB 0.244 31.947 31.700 0.005 0.000 0.802 303 R N -0.731 119.780 120.500 0.017 0.000 2.191 303 R HA 0.162 4.502 4.340 -0.000 0.000 0.196 303 R C 1.529 177.847 176.300 0.029 0.000 0.991 303 R CA 0.653 56.765 56.100 0.020 0.000 1.075 303 R CB -0.680 29.629 30.300 0.016 0.000 1.040 303 R HN 0.180 nan 8.270 nan 0.000 0.526 304 C N 1.327 120.646 119.300 0.032 0.000 2.435 304 C HA 0.484 4.944 4.460 -0.000 0.000 0.326 304 C C 1.242 176.270 174.990 0.063 0.000 1.328 304 C CA -0.735 58.309 59.018 0.042 0.000 1.741 304 C CB -0.769 26.993 27.740 0.037 0.000 1.998 304 C HN 0.488 nan 8.230 nan 0.000 0.585 305 G N 0.238 109.080 108.800 0.070 0.000 3.356 305 G HA2 0.546 4.506 3.960 -0.000 0.000 0.178 305 G HA3 0.546 4.506 3.960 -0.000 0.000 0.178 305 G C 0.497 175.463 174.900 0.110 0.000 1.130 305 G CA -0.198 44.967 45.100 0.109 0.000 0.800 305 G HN 0.157 nan 8.290 nan 0.000 0.669 306 I N 0.323 120.972 120.570 0.132 0.000 2.685 306 I HA 0.218 4.388 4.170 -0.000 0.000 0.251 306 I C 2.065 178.230 176.117 0.080 0.000 1.102 306 I CA 0.833 62.201 61.300 0.114 0.000 1.442 306 I CB 0.003 38.096 38.000 0.156 0.000 1.194 306 I HN 0.693 nan 8.210 nan 0.000 0.448 307 G N 1.966 110.813 108.800 0.078 0.000 2.321 307 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.287 307 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.287 307 G C 0.601 175.522 174.900 0.035 0.000 1.018 307 G CA 0.692 45.822 45.100 0.050 0.000 0.855 307 G HN 0.506 nan 8.290 nan 0.000 0.507 308 E N -0.904 119.323 120.200 0.045 0.000 2.285 308 E HA 0.139 4.489 4.350 -0.000 0.000 0.194 308 E C 1.572 178.164 176.600 -0.013 0.000 0.997 308 E CA 1.101 57.511 56.400 0.016 0.000 0.845 308 E CB 0.123 29.839 29.700 0.027 0.000 0.782 308 E HN 0.929 nan 8.360 nan 0.000 0.491 309 I N -2.704 117.873 120.570 0.012 0.000 3.074 309 I HA 0.449 4.619 4.170 -0.000 0.000 0.310 309 I C -0.644 175.481 176.117 0.012 0.000 1.153 309 I CA -1.173 60.123 61.300 -0.008 0.000 0.993 309 I CB 2.401 40.420 38.000 0.031 0.000 1.237 309 I HN -0.261 nan 8.210 nan 0.000 0.443 310 S N 3.900 119.602 115.700 0.003 0.000 2.536 310 S HA 0.855 5.325 4.470 -0.000 0.000 0.298 310 S C -0.477 174.134 174.600 0.019 0.000 1.083 310 S CA -0.721 57.485 58.200 0.010 0.000 0.995 310 S CB 1.866 65.066 63.200 0.001 0.000 1.058 310 S HN 0.831 nan 8.310 nan 0.000 0.488 311 I N -2.079 118.498 120.570 0.013 0.000 3.002 311 I HA 0.705 4.875 4.170 -0.000 0.000 0.310 311 I C -3.079 173.036 176.117 -0.002 0.000 1.087 311 I CA -3.138 58.164 61.300 0.004 0.000 1.017 311 I CB 1.141 39.138 38.000 -0.005 0.000 1.226 311 I HN 0.309 nan 8.210 nan 0.000 0.443 312 P HA 0.103 nan 4.420 nan 0.000 0.268 312 P C -1.063 176.233 177.300 -0.007 0.000 1.204 312 P CA 0.035 63.133 63.100 -0.003 0.000 0.768 312 P CB 0.454 32.155 31.700 0.001 0.000 0.842 313 E N 2.791 122.987 120.200 -0.007 0.000 2.044 313 E HA 0.093 4.443 4.350 -0.000 0.000 0.282 313 E C 0.243 176.833 176.600 -0.017 0.000 1.031 313 E CA -0.324 56.069 56.400 -0.013 0.000 0.824 313 E CB 0.104 29.797 29.700 -0.011 0.000 1.076 313 E HN 0.281 nan 8.360 nan 0.000 0.395 314 N N 3.144 121.827 118.700 -0.028 0.000 2.356 314 N HA 0.018 4.758 4.740 -0.000 0.000 0.178 314 N C -0.526 174.953 175.510 -0.052 0.000 1.075 314 N CA 0.265 53.287 53.050 -0.046 0.000 0.889 314 N CB 0.472 38.910 38.487 -0.082 0.000 0.999 314 N HN 0.412 nan 8.380 nan 0.000 0.464 315 E N 1.568 121.742 120.200 -0.042 0.000 2.204 315 E HA 0.318 4.668 4.350 -0.000 0.000 0.276 315 E C -2.212 174.372 176.600 -0.027 0.000 0.974 315 E CA -2.042 54.335 56.400 -0.038 0.000 0.815 315 E CB 0.941 30.619 29.700 -0.037 0.000 1.119 315 E HN 0.078 nan 8.360 nan 0.000 0.393 316 P HA 0.110 nan 4.420 nan 0.000 0.264 316 P C -0.199 177.092 177.300 -0.016 0.000 1.193 316 P CA 0.028 63.117 63.100 -0.018 0.000 0.763 316 P CB 0.916 32.606 31.700 -0.016 0.000 0.810 317 G N 1.591 110.383 108.800 -0.013 0.000 3.119 317 G HA2 0.568 4.528 3.960 -0.000 0.000 0.206 317 G HA3 0.568 4.528 3.960 -0.000 0.000 0.206 317 G C -1.057 173.837 174.900 -0.009 0.000 1.313 317 G CA -0.555 44.538 45.100 -0.012 0.000 1.010 317 G HN 0.490 nan 8.290 nan 0.000 0.578 318 S N -1.132 114.563 115.700 -0.008 0.000 2.536 318 S HA 0.438 4.908 4.470 -0.000 0.000 0.298 318 S C 0.980 175.577 174.600 -0.005 0.000 1.083 318 S CA -0.537 57.660 58.200 -0.006 0.000 0.995 318 S CB 2.004 65.200 63.200 -0.006 0.000 1.058 318 S HN 0.460 nan 8.310 nan 0.000 0.488 319 S N 1.542 117.239 115.700 -0.004 0.000 2.402 319 S HA -0.032 4.438 4.470 -0.000 0.000 0.229 319 S C 1.559 176.158 174.600 -0.003 0.000 1.021 319 S CA 0.563 58.761 58.200 -0.003 0.000 0.974 319 S CB -0.279 62.919 63.200 -0.003 0.000 0.800 319 S HN 0.720 nan 8.310 nan 0.000 0.484 320 I N 0.704 121.273 120.570 -0.003 0.000 3.291 320 I HA 0.065 4.235 4.170 -0.000 0.000 0.279 320 I C -0.055 176.060 176.117 -0.003 0.000 1.294 320 I CA 0.837 62.136 61.300 -0.002 0.000 1.428 320 I CB 0.095 38.093 38.000 -0.002 0.000 1.070 320 I HN 0.173 nan 8.210 nan 0.000 0.478 321 M N 1.849 121.447 119.600 -0.004 0.000 3.003 321 M HA 0.399 4.879 4.480 -0.000 0.000 0.221 321 M C -2.523 173.774 176.300 -0.004 0.000 1.126 321 M CA -2.002 53.295 55.300 -0.004 0.000 0.778 321 M CB -0.337 32.259 32.600 -0.006 0.000 1.380 321 M HN -0.177 nan 8.290 nan 0.000 0.508 322 P HA 0.404 nan 4.420 nan 0.000 0.276 322 P C 1.062 178.360 177.300 -0.003 0.000 1.230 322 P CA 0.775 63.873 63.100 -0.003 0.000 0.776 322 P CB 0.896 32.595 31.700 -0.001 0.000 0.888 323 G N 1.963 110.761 108.800 -0.003 0.000 2.234 323 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 323 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 323 G C 0.335 175.232 174.900 -0.005 0.000 0.987 323 G CA 0.081 45.179 45.100 -0.003 0.000 0.625 323 G HN 0.660 nan 8.290 nan 0.000 0.532 324 K N 0.583 120.979 120.400 -0.007 0.000 2.310 324 K HA 0.527 4.847 4.320 -0.000 0.000 0.290 324 K C -0.567 176.024 176.600 -0.015 0.000 1.077 324 K CA -0.165 56.115 56.287 -0.012 0.000 0.922 324 K CB 0.926 33.419 32.500 -0.012 0.000 1.057 324 K HN 0.429 nan 8.250 nan 0.000 0.479 325 V N 5.799 125.702 119.914 -0.018 0.000 2.419 325 V HA 0.255 4.375 4.120 -0.000 0.000 0.287 325 V C -1.065 175.011 176.094 -0.030 0.000 1.017 325 V CA -0.813 61.474 62.300 -0.021 0.000 0.844 325 V CB 1.126 32.940 31.823 -0.015 0.000 1.011 325 V HN 0.862 nan 8.190 nan 0.000 0.429 326 N N 8.408 127.088 118.700 -0.033 0.000 2.497 326 N HA 0.305 5.045 4.740 -0.000 0.000 0.268 326 N C -2.358 173.129 175.510 -0.039 0.000 1.171 326 N CA -1.083 51.941 53.050 -0.043 0.000 0.948 326 N CB 1.044 39.506 38.487 -0.041 0.000 1.069 326 N HN 0.558 nan 8.380 nan 0.000 0.460 327 P HA 0.012 nan 4.420 nan 0.000 0.230 327 P C 0.739 178.030 177.300 -0.015 0.000 1.791 327 P CA -0.116 62.966 63.100 -0.030 0.000 1.020 327 P CB -0.192 31.478 31.700 -0.050 0.000 1.977 328 T N -1.542 113.005 114.554 -0.012 0.000 2.720 328 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 328 T C 1.735 176.450 174.700 0.025 0.000 1.037 328 T CA 1.121 63.218 62.100 -0.006 0.000 1.144 328 T CB -0.564 68.293 68.868 -0.018 0.000 0.864 328 T HN 0.097 nan 8.240 nan 0.000 0.444 329 Q N 0.223 120.059 119.800 0.059 0.000 2.167 329 Q HA 0.014 4.354 4.340 -0.000 0.000 0.202 329 Q C 2.733 178.848 176.000 0.191 0.000 0.970 329 Q CA 1.175 57.062 55.803 0.140 0.000 0.855 329 Q CB -1.017 27.821 28.738 0.166 0.000 0.911 329 Q HN 0.657 nan 8.270 nan 0.000 0.438 330 C N 0.845 120.238 119.300 0.154 0.000 2.450 330 C HA -0.064 4.396 4.460 -0.000 0.000 0.279 330 C C 2.378 177.368 174.990 0.001 0.000 1.335 330 C CA 0.389 59.463 59.018 0.094 0.000 1.749 330 C CB -0.576 27.203 27.740 0.065 0.000 1.963 330 C HN 0.542 nan 8.230 nan 0.000 0.501 331 E N 1.009 121.208 120.200 -0.002 0.000 2.158 331 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 331 E C 2.299 178.889 176.600 -0.016 0.000 0.982 331 E CA 1.098 57.485 56.400 -0.023 0.000 0.823 331 E CB -0.159 29.524 29.700 -0.028 0.000 0.766 331 E HN 0.665 nan 8.360 nan 0.000 0.468 332 A N 1.084 123.906 122.820 0.003 0.000 1.930 332 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 332 A C 2.103 179.677 177.584 -0.017 0.000 1.176 332 A CA 0.652 52.690 52.037 0.003 0.000 0.632 332 A CB -0.311 18.704 19.000 0.025 0.000 0.819 332 A HN 0.179 nan 8.150 nan 0.000 0.445 333 L N 0.545 121.749 121.223 -0.031 0.000 2.109 333 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 333 L C 2.747 179.549 176.870 -0.113 0.000 1.086 333 L CA 2.737 57.517 54.840 -0.101 0.000 0.760 333 L CB -0.799 41.127 42.059 -0.221 0.000 0.910 333 L HN 0.575 nan 8.230 nan 0.000 0.437 334 T N -3.868 110.630 114.554 -0.094 0.000 2.821 334 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 334 T C 1.935 176.603 174.700 -0.053 0.000 1.046 334 T CA 1.443 63.496 62.100 -0.078 0.000 1.139 334 T CB -0.441 68.392 68.868 -0.059 0.000 0.871 334 T HN 0.270 nan 8.240 nan 0.000 0.454 335 M N 1.265 120.841 119.600 -0.040 0.000 2.086 335 M HA 0.048 4.528 4.480 -0.000 0.000 0.261 335 M C 2.314 178.598 176.300 -0.028 0.000 1.067 335 M CA 1.608 56.892 55.300 -0.026 0.000 1.116 335 M CB -0.664 31.925 32.600 -0.017 0.000 1.348 335 M HN 0.390 nan 8.290 nan 0.000 0.407 336 L N -2.276 118.926 121.223 -0.037 0.000 2.291 336 L HA -0.004 4.336 4.340 -0.000 0.000 0.214 336 L C 2.148 178.988 176.870 -0.051 0.000 1.120 336 L CA 1.271 56.088 54.840 -0.039 0.000 0.799 336 L CB -1.512 40.522 42.059 -0.042 0.000 0.925 336 L HN 0.177 nan 8.230 nan 0.000 0.446 337 C N -0.691 118.570 119.300 -0.065 0.000 2.435 337 C HA -0.067 4.393 4.460 -0.000 0.000 0.279 337 C C 2.929 177.890 174.990 -0.048 0.000 1.321 337 C CA 0.709 59.684 59.018 -0.073 0.000 1.752 337 C CB -1.268 26.417 27.740 -0.091 0.000 1.959 337 C HN 0.806 nan 8.230 nan 0.000 0.500 338 C N -0.453 118.827 119.300 -0.033 0.000 2.440 338 C HA -0.103 4.357 4.460 -0.000 0.000 0.278 338 C C 2.743 177.731 174.990 -0.005 0.000 1.295 338 C CA 1.132 60.140 59.018 -0.016 0.000 1.738 338 C CB -1.329 26.405 27.740 -0.010 0.000 1.987 338 C HN 0.635 nan 8.230 nan 0.000 0.492 339 Q N 1.116 120.912 119.800 -0.007 0.000 2.050 339 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 339 Q C 2.098 178.109 176.000 0.018 0.000 0.980 339 Q CA 1.954 57.760 55.803 0.006 0.000 0.840 339 Q CB -0.421 28.316 28.738 -0.002 0.000 0.898 339 Q HN 0.486 nan 8.270 nan 0.000 0.424 340 V N 0.273 120.189 119.914 0.003 0.000 2.407 340 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 340 V C 2.248 178.391 176.094 0.082 0.000 1.055 340 V CA 1.733 64.052 62.300 0.031 0.000 1.049 340 V CB -0.616 31.165 31.823 -0.071 0.000 0.662 340 V HN 0.432 nan 8.190 nan 0.000 0.455 341 M N 0.425 120.042 119.600 0.028 0.000 2.086 341 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 341 M C 2.396 178.727 176.300 0.053 0.000 1.067 341 M CA 2.185 57.505 55.300 0.033 0.000 1.116 341 M CB -1.882 30.721 32.600 0.006 0.000 1.348 341 M HN 0.433 nan 8.290 nan 0.000 0.407 342 G N 0.733 109.558 108.800 0.042 0.000 2.421 342 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 342 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 342 G C 1.387 176.317 174.900 0.049 0.000 1.171 342 G CA 0.877 46.002 45.100 0.041 0.000 0.775 342 G HN 0.399 nan 8.290 nan 0.000 0.543 343 N N 0.748 119.483 118.700 0.058 0.000 2.205 343 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 343 N C 1.740 177.215 175.510 -0.059 0.000 1.015 343 N CA 1.369 54.428 53.050 0.015 0.000 0.862 343 N CB -0.400 38.097 38.487 0.016 0.000 0.986 343 N HN 0.442 nan 8.380 nan 0.000 0.429 344 D N -0.218 120.228 120.400 0.077 0.000 2.144 344 D HA -0.058 4.582 4.640 -0.000 0.000 0.199 344 D C 1.725 178.043 176.300 0.031 0.000 0.984 344 D CA 0.548 54.608 54.000 0.100 0.000 0.834 344 D CB 0.204 41.161 40.800 0.262 0.000 0.955 344 D HN -0.041 nan 8.370 nan 0.000 0.465 345 V N 0.466 120.399 119.914 0.032 0.000 2.427 345 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 345 V C 2.474 178.575 176.094 0.011 0.000 1.051 345 V CA 1.585 63.897 62.300 0.020 0.000 1.048 345 V CB -0.719 31.117 31.823 0.022 0.000 0.666 345 V HN 0.323 nan 8.190 nan 0.000 0.456 346 A N 0.046 122.878 122.820 0.020 0.000 1.877 346 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 346 A C 2.186 179.784 177.584 0.023 0.000 1.186 346 A CA 1.900 53.964 52.037 0.045 0.000 0.620 346 A CB -0.524 18.528 19.000 0.087 0.000 0.822 346 A HN 0.490 nan 8.150 nan 0.000 0.443 347 I N 0.054 120.609 120.570 -0.024 0.000 2.226 347 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 347 I C 2.055 178.157 176.117 -0.026 0.000 1.100 347 I CA 1.270 62.548 61.300 -0.036 0.000 1.374 347 I CB -0.504 37.413 38.000 -0.138 0.000 1.057 347 I HN 0.317 nan 8.210 nan 0.000 0.413 348 N N 0.751 119.439 118.700 -0.021 0.000 2.120 348 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 348 N C 1.878 177.348 175.510 -0.067 0.000 1.024 348 N CA 1.397 54.432 53.050 -0.025 0.000 0.852 348 N CB -0.271 38.213 38.487 -0.006 0.000 1.003 348 N HN 0.345 nan 8.380 nan 0.000 0.424 349 M N -0.152 119.404 119.600 -0.074 0.000 2.132 349 M HA -0.029 4.451 4.480 -0.000 0.000 0.263 349 M C 2.159 178.287 176.300 -0.287 0.000 1.065 349 M CA 1.533 56.754 55.300 -0.131 0.000 1.122 349 M CB -0.512 32.041 32.600 -0.077 0.000 1.365 349 M HN 0.180 nan 8.290 nan 0.000 0.411 350 G N -0.367 108.285 108.800 -0.246 0.000 2.403 350 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.216 350 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.216 350 G C 1.492 176.184 174.900 -0.346 0.000 1.154 350 G CA 0.796 45.636 45.100 -0.435 0.000 0.784 350 G HN 0.560 nan 8.290 nan 0.000 0.538 351 G N 0.664 109.371 108.800 -0.154 0.000 2.471 351 G HA2 0.161 4.121 3.960 -0.000 0.000 0.219 351 G HA3 0.161 4.121 3.960 -0.000 0.000 0.219 351 G C 1.686 176.520 174.900 -0.110 0.000 1.125 351 G CA 1.229 46.278 45.100 -0.086 0.000 0.775 351 G HN 0.615 nan 8.290 nan 0.000 0.548 352 A N 0.027 122.751 122.820 -0.160 0.000 2.238 352 A HA 0.417 4.737 4.320 -0.000 0.000 0.210 352 A C 1.984 179.459 177.584 -0.182 0.000 1.179 352 A CA 0.879 52.835 52.037 -0.135 0.000 0.827 352 A CB 0.197 19.131 19.000 -0.110 0.000 0.856 352 A HN 0.163 nan 8.150 nan 0.000 0.488 353 S N 0.564 116.070 115.700 -0.323 0.000 2.614 353 S HA 0.286 4.756 4.470 -0.000 0.000 0.230 353 S C 1.003 175.533 174.600 -0.116 0.000 0.952 353 S CA 0.093 58.083 58.200 -0.349 0.000 0.949 353 S CB 0.003 62.669 63.200 -0.890 0.000 0.786 353 S HN 0.657 nan 8.310 nan 0.000 0.478 354 G N 1.656 110.419 108.800 -0.062 0.000 2.491 354 G HA2 0.370 4.330 3.960 -0.000 0.000 0.242 354 G HA3 0.370 4.330 3.960 -0.000 0.000 0.242 354 G C -0.479 174.396 174.900 -0.042 0.000 1.266 354 G CA -0.444 44.672 45.100 0.027 0.000 0.844 354 G HN 0.427 nan 8.290 nan 0.000 0.571 355 N N 0.408 119.088 118.700 -0.035 0.000 2.410 355 N HA 0.515 5.255 4.740 -0.000 0.000 0.287 355 N C -0.136 175.294 175.510 -0.132 0.000 1.044 355 N CA -0.691 52.203 53.050 -0.259 0.000 0.881 355 N CB 1.696 40.060 38.487 -0.205 0.000 1.405 355 N HN 0.547 nan 8.380 nan 0.000 0.490 356 F N 0.299 120.284 119.950 0.058 0.000 2.426 356 F HA -0.401 4.126 4.527 -0.000 0.000 0.283 356 F C 1.613 177.456 175.800 0.072 0.000 1.467 356 F CA 1.032 59.065 58.000 0.055 0.000 1.793 356 F CB -0.667 38.362 39.000 0.048 0.000 1.994 356 F HN 0.415 nan 8.300 nan 0.000 0.187 357 E N 0.486 120.883 120.200 0.327 0.000 2.435 357 E HA 0.290 4.640 4.350 -0.000 0.000 0.195 357 E C -0.296 176.404 176.600 0.166 0.000 1.029 357 E CA 0.602 57.135 56.400 0.223 0.000 0.865 357 E CB 0.197 30.015 29.700 0.196 0.000 0.833 357 E HN 0.293 nan 8.360 nan 0.000 0.510 358 L N 0.170 121.486 121.223 0.156 0.000 2.472 358 L HA 0.379 4.719 4.340 -0.000 0.000 0.260 358 L C -1.541 175.399 176.870 0.118 0.000 0.963 358 L CA -0.618 54.292 54.840 0.116 0.000 0.829 358 L CB 1.961 44.078 42.059 0.096 0.000 1.348 358 L HN -0.197 nan 8.230 nan 0.000 0.408 359 N N 2.925 121.693 118.700 0.113 0.000 2.419 359 N HA 0.312 5.052 4.740 -0.000 0.000 0.264 359 N C -0.511 175.094 175.510 0.159 0.000 1.031 359 N CA -0.182 52.963 53.050 0.158 0.000 0.951 359 N CB 1.664 40.234 38.487 0.139 0.000 1.101 359 N HN 0.508 nan 8.380 nan 0.000 0.488 360 V N 2.020 122.042 119.914 0.179 0.000 2.776 360 V HA 0.476 4.596 4.120 -0.000 0.000 0.332 360 V C -0.399 175.592 176.094 -0.171 0.000 1.201 360 V CA -0.345 61.956 62.300 0.000 0.000 1.401 360 V CB -1.345 30.429 31.823 -0.082 0.000 1.552 360 V HN 0.453 nan 8.190 nan 0.000 0.605 361 F N -0.275 119.686 119.950 0.018 0.000 2.838 361 F HA 0.462 4.989 4.527 -0.000 0.000 0.329 361 F C 1.960 177.785 175.800 0.042 0.000 1.116 361 F CA -0.547 57.473 58.000 0.033 0.000 1.155 361 F CB 0.497 39.523 39.000 0.043 0.000 1.106 361 F HN 0.098 nan 8.300 nan 0.000 0.538 362 R N 0.820 121.425 120.500 0.176 0.000 2.096 362 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 362 R C -0.718 175.724 176.300 0.236 0.000 1.139 362 R CA 1.954 58.181 56.100 0.211 0.000 0.952 362 R CB -1.717 28.759 30.300 0.292 0.000 0.854 362 R HN 0.188 nan 8.270 nan 0.000 0.436 363 P HA -0.203 nan 4.420 nan 0.000 0.216 363 P C 1.365 178.637 177.300 -0.048 0.000 1.150 363 P CA 1.170 64.274 63.100 0.006 0.000 0.837 363 P CB -0.073 31.458 31.700 -0.282 0.000 0.786 364 M N -0.521 119.061 119.600 -0.030 0.000 2.132 364 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 364 M C 1.768 178.167 176.300 0.165 0.000 1.065 364 M CA 1.855 57.190 55.300 0.059 0.000 1.122 364 M CB -0.973 31.787 32.600 0.267 0.000 1.365 364 M HN -0.200 nan 8.290 nan 0.000 0.411 365 V N 0.855 120.865 119.914 0.160 0.000 2.295 365 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 365 V C 2.459 178.627 176.094 0.123 0.000 1.049 365 V CA 1.766 64.142 62.300 0.128 0.000 1.024 365 V CB -0.786 31.103 31.823 0.110 0.000 0.648 365 V HN 0.474 nan 8.190 nan 0.000 0.447 366 I N -0.511 120.130 120.570 0.118 0.000 2.546 366 I HA -0.172 3.998 4.170 -0.000 0.000 0.255 366 I C 2.295 178.488 176.117 0.126 0.000 1.163 366 I CA 1.636 62.994 61.300 0.097 0.000 1.457 366 I CB -0.484 37.523 38.000 0.010 0.000 1.092 366 I HN 0.523 nan 8.210 nan 0.000 0.434 367 H N 0.288 119.371 119.070 0.021 0.000 2.321 367 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 367 H C 1.974 177.325 175.328 0.038 0.000 1.087 367 H CA 2.518 58.559 56.048 -0.011 0.000 1.319 367 H CB -0.279 29.416 29.762 -0.113 0.000 1.379 367 H HN 0.377 nan 8.280 nan 0.000 0.501 368 N N -0.855 117.805 118.700 -0.067 0.000 2.106 368 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 368 N C 1.561 177.019 175.510 -0.085 0.000 1.029 368 N CA 1.152 54.127 53.050 -0.126 0.000 0.848 368 N CB -0.305 38.160 38.487 -0.036 0.000 1.007 368 N HN 0.274 nan 8.380 nan 0.000 0.423 369 F N 0.884 120.761 119.950 -0.122 0.000 2.075 369 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 369 F C 1.756 177.556 175.800 -0.001 0.000 1.113 369 F CA 1.040 59.023 58.000 -0.028 0.000 1.218 369 F CB -0.132 38.857 39.000 -0.019 0.000 0.984 369 F HN -0.024 nan 8.300 nan 0.000 0.472 370 L N 0.544 121.878 121.223 0.184 0.000 2.083 370 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 370 L C 2.484 179.323 176.870 -0.052 0.000 1.083 370 L CA 1.755 56.645 54.840 0.083 0.000 0.752 370 L CB -1.418 40.681 42.059 0.065 0.000 0.899 370 L HN 0.345 nan 8.230 nan 0.000 0.433 371 Q N -1.285 118.444 119.800 -0.118 0.000 2.119 371 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 371 Q C 2.163 178.097 176.000 -0.110 0.000 0.972 371 Q CA 1.771 57.491 55.803 -0.139 0.000 0.847 371 Q CB 0.140 28.736 28.738 -0.235 0.000 0.903 371 Q HN 0.454 nan 8.270 nan 0.000 0.433 372 S N -0.249 115.381 115.700 -0.117 0.000 2.368 372 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 372 S C 1.930 176.421 174.600 -0.181 0.000 1.029 372 S CA 1.216 59.344 58.200 -0.119 0.000 0.988 372 S CB -0.112 63.073 63.200 -0.025 0.000 0.838 372 S HN 0.251 nan 8.310 nan 0.000 0.462 373 V N 1.512 121.292 119.914 -0.223 0.000 2.358 373 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 373 V C 2.462 178.497 176.094 -0.099 0.000 1.047 373 V CA 1.656 63.850 62.300 -0.177 0.000 1.035 373 V CB -0.554 31.188 31.823 -0.134 0.000 0.658 373 V HN 0.323 nan 8.190 nan 0.000 0.452 374 R N -0.367 120.086 120.500 -0.078 0.000 2.073 374 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 374 R C 2.308 178.579 176.300 -0.049 0.000 1.134 374 R CA 1.598 57.668 56.100 -0.051 0.000 0.952 374 R CB -0.305 29.968 30.300 -0.045 0.000 0.850 374 R HN 0.421 nan 8.270 nan 0.000 0.433 375 L N 0.102 121.289 121.223 -0.060 0.000 2.017 375 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 375 L C 2.217 179.052 176.870 -0.059 0.000 1.073 375 L CA 0.713 55.522 54.840 -0.052 0.000 0.745 375 L CB -0.411 41.615 42.059 -0.056 0.000 0.894 375 L HN 0.223 nan 8.230 nan 0.000 0.432 376 L N -0.107 121.066 121.223 -0.084 0.000 1.994 376 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 376 L C 2.774 179.605 176.870 -0.065 0.000 1.071 376 L CA 2.148 56.933 54.840 -0.091 0.000 0.745 376 L CB -1.442 40.542 42.059 -0.125 0.000 0.892 376 L HN 0.181 nan 8.230 nan 0.000 0.431 377 A N -0.739 122.046 122.820 -0.057 0.000 1.877 377 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 377 A C 2.020 179.593 177.584 -0.017 0.000 1.186 377 A CA 1.958 53.973 52.037 -0.036 0.000 0.620 377 A CB -0.702 18.278 19.000 -0.033 0.000 0.822 377 A HN 0.420 nan 8.150 nan 0.000 0.443 378 D N -0.503 119.888 120.400 -0.014 0.000 2.178 378 D HA -0.018 4.622 4.640 -0.000 0.000 0.202 378 D C 2.058 178.370 176.300 0.020 0.000 0.974 378 D CA 1.297 55.300 54.000 0.005 0.000 0.841 378 D CB -0.634 40.170 40.800 0.006 0.000 0.953 378 D HN 0.426 nan 8.370 nan 0.000 0.478 379 G N 0.420 109.224 108.800 0.006 0.000 2.402 379 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 379 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 379 G C 1.585 176.517 174.900 0.053 0.000 1.162 379 G CA 0.380 45.491 45.100 0.018 0.000 0.777 379 G HN 0.202 nan 8.290 nan 0.000 0.539 380 M N 0.033 119.647 119.600 0.023 0.000 2.319 380 M HA 0.045 4.525 4.480 -0.000 0.000 0.265 380 M C 2.349 178.702 176.300 0.090 0.000 1.068 380 M CA 0.983 56.319 55.300 0.061 0.000 1.118 380 M CB -0.145 32.461 32.600 0.010 0.000 1.395 380 M HN 0.350 nan 8.290 nan 0.000 0.435 381 E N -0.131 120.096 120.200 0.045 0.000 2.046 381 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 381 E C 2.079 178.678 176.600 -0.001 0.000 0.982 381 E CA 1.258 57.666 56.400 0.013 0.000 0.800 381 E CB 0.127 29.828 29.700 0.002 0.000 0.756 381 E HN 0.294 nan 8.360 nan 0.000 0.449 382 S N -0.393 115.340 115.700 0.057 0.000 2.368 382 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 382 S C 1.713 176.389 174.600 0.126 0.000 1.029 382 S CA 0.988 59.256 58.200 0.113 0.000 0.988 382 S CB -0.432 62.881 63.200 0.189 0.000 0.838 382 S HN 0.413 nan 8.310 nan 0.000 0.462 383 F N 3.186 123.138 119.950 0.002 0.000 2.134 383 F HA -0.040 4.487 4.527 0.000 0.000 0.299 383 F C 2.247 178.033 175.800 -0.025 0.000 1.097 383 F CA 1.910 59.907 58.000 -0.006 0.000 1.264 383 F CB -0.735 38.246 39.000 -0.032 0.000 1.001 383 F HN 0.314 nan 8.300 nan 0.000 0.479 384 N N 0.804 119.502 118.700 -0.004 0.000 2.028 384 N HA -0.272 4.468 4.740 -0.000 0.000 0.194 384 N C 2.151 177.550 175.510 -0.185 0.000 1.050 384 N CA 1.822 54.815 53.050 -0.096 0.000 0.848 384 N CB -0.428 38.053 38.487 -0.010 0.000 1.038 384 N HN 0.361 nan 8.380 nan 0.000 0.423 385 K N -0.240 120.027 120.400 -0.222 0.000 2.032 385 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 385 K C 1.238 177.617 176.600 -0.368 0.000 1.048 385 K CA 1.344 57.424 56.287 -0.345 0.000 0.927 385 K CB -0.161 32.019 32.500 -0.534 0.000 0.712 385 K HN 0.434 nan 8.250 nan 0.000 0.441 386 H N -1.637 117.382 119.070 -0.085 0.000 2.551 386 H HA 0.098 4.654 4.556 -0.000 0.000 0.271 386 H C 1.199 176.438 175.328 -0.149 0.000 0.984 386 H CA 0.334 56.329 56.048 -0.088 0.000 1.164 386 H CB 0.405 30.137 29.762 -0.051 0.000 1.437 386 H HN 0.314 nan 8.280 nan 0.000 0.550 387 C N -0.921 118.261 119.300 -0.197 0.000 3.193 387 C HA 0.472 4.932 4.460 -0.000 0.000 0.411 387 C C 2.802 177.571 174.990 -0.368 0.000 1.682 387 C CA 0.966 59.790 59.018 -0.324 0.000 2.131 387 C CB -0.630 26.777 27.740 -0.554 0.000 2.471 387 C HN 0.391 nan 8.230 nan 0.000 0.546 388 A N 1.565 124.034 122.820 -0.586 0.000 1.884 388 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 388 A C 2.058 179.579 177.584 -0.106 0.000 1.197 388 A CA 3.434 55.274 52.037 -0.328 0.000 0.637 388 A CB -1.373 17.474 19.000 -0.254 0.000 0.827 388 A HN 1.427 nan 8.150 nan 0.000 0.450 389 V N -2.491 117.362 119.914 -0.103 0.000 2.913 389 V HA 0.085 4.205 4.120 -0.000 0.000 0.260 389 V C 1.883 177.970 176.094 -0.013 0.000 1.098 389 V CA 1.812 64.085 62.300 -0.045 0.000 1.121 389 V CB -1.256 30.535 31.823 -0.054 0.000 0.714 389 V HN 0.508 nan 8.190 nan 0.000 0.487 390 G N 0.130 108.916 108.800 -0.024 0.000 3.189 390 G HA2 0.260 4.220 3.960 -0.000 0.000 0.225 390 G HA3 0.260 4.220 3.960 -0.000 0.000 0.225 390 G C 0.469 175.399 174.900 0.051 0.000 1.159 390 G CA -0.329 44.778 45.100 0.011 0.000 0.763 390 G HN 0.390 nan 8.290 nan 0.000 0.549 391 I N 2.056 122.679 120.570 0.088 0.000 2.664 391 I HA 0.187 4.357 4.170 -0.000 0.000 0.284 391 I C -0.389 175.864 176.117 0.227 0.000 1.154 391 I CA 0.176 61.572 61.300 0.160 0.000 1.402 391 I CB 0.066 38.221 38.000 0.259 0.000 1.395 391 I HN 0.037 nan 8.210 nan 0.000 0.545 392 E N 8.677 128.935 120.200 0.095 0.000 2.272 392 E HA 0.471 4.821 4.350 -0.000 0.000 0.269 392 E C -2.495 174.005 176.600 -0.166 0.000 0.877 392 E CA -1.949 54.455 56.400 0.007 0.000 0.755 392 E CB 2.571 32.293 29.700 0.036 0.000 1.192 392 E HN 0.271 nan 8.360 nan 0.000 0.422 393 P HA 0.238 nan 4.420 nan 0.000 0.285 393 P C -0.397 176.797 177.300 -0.176 0.000 1.259 393 P CA -0.608 62.277 63.100 -0.358 0.000 0.794 393 P CB 0.683 32.016 31.700 -0.613 0.000 0.940 394 N N 3.570 122.204 118.700 -0.110 0.000 3.034 394 N HA 0.115 4.855 4.740 -0.000 0.000 0.265 394 N C 1.444 176.919 175.510 -0.058 0.000 1.166 394 N CA -0.147 52.866 53.050 -0.060 0.000 1.081 394 N CB -0.115 38.353 38.487 -0.031 0.000 1.378 394 N HN 0.310 nan 8.380 nan 0.000 0.520 395 R N 0.642 121.103 120.500 -0.066 0.000 2.133 395 R HA -0.217 4.123 4.340 -0.000 0.000 0.247 395 R C 1.520 177.805 176.300 -0.026 0.000 1.151 395 R CA 1.357 57.427 56.100 -0.050 0.000 0.971 395 R CB 0.105 30.381 30.300 -0.041 0.000 0.866 395 R HN 0.541 nan 8.270 nan 0.000 0.447 396 E N 0.376 120.566 120.200 -0.017 0.000 2.107 396 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 396 E C 2.068 178.666 176.600 -0.003 0.000 0.982 396 E CA 0.764 57.160 56.400 -0.007 0.000 0.809 396 E CB 0.118 29.816 29.700 -0.004 0.000 0.756 396 E HN 0.018 nan 8.360 nan 0.000 0.459 397 R N 0.881 121.378 120.500 -0.006 0.000 2.075 397 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 397 R C 2.023 178.325 176.300 0.002 0.000 1.126 397 R CA 1.351 57.452 56.100 0.001 0.000 0.963 397 R CB -0.531 29.770 30.300 0.002 0.000 0.858 397 R HN 0.253 nan 8.270 nan 0.000 0.435 398 I N 0.278 120.843 120.570 -0.009 0.000 2.286 398 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 398 I C 1.712 177.830 176.117 0.001 0.000 1.115 398 I CA 1.744 63.039 61.300 -0.008 0.000 1.392 398 I CB -0.383 37.599 38.000 -0.030 0.000 1.065 398 I HN 0.333 nan 8.210 nan 0.000 0.418 399 N N 0.146 118.847 118.700 0.002 0.000 2.106 399 N HA -0.241 4.499 4.740 -0.000 0.000 0.188 399 N C 1.913 177.435 175.510 0.020 0.000 1.029 399 N CA 0.837 53.894 53.050 0.012 0.000 0.848 399 N CB -0.087 38.407 38.487 0.011 0.000 1.007 399 N HN 0.346 nan 8.380 nan 0.000 0.423 400 Q N 1.174 120.984 119.800 0.016 0.000 2.029 400 Q HA -0.220 4.120 4.340 -0.000 0.000 0.209 400 Q C 2.012 178.027 176.000 0.025 0.000 0.999 400 Q CA 1.475 57.290 55.803 0.020 0.000 0.857 400 Q CB -0.195 28.553 28.738 0.016 0.000 0.926 400 Q HN 0.415 nan 8.270 nan 0.000 0.415 401 L N 0.437 121.674 121.223 0.024 0.000 2.042 401 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 401 L C 2.654 179.543 176.870 0.031 0.000 1.076 401 L CA 0.865 55.722 54.840 0.027 0.000 0.749 401 L CB -0.490 41.584 42.059 0.026 0.000 0.893 401 L HN 0.383 nan 8.230 nan 0.000 0.432 402 L N 0.037 121.277 121.223 0.029 0.000 2.042 402 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 402 L C 2.197 179.098 176.870 0.051 0.000 1.076 402 L CA 1.400 56.260 54.840 0.034 0.000 0.749 402 L CB -0.323 41.752 42.059 0.027 0.000 0.893 402 L HN 0.445 nan 8.230 nan 0.000 0.432 403 N N -0.415 118.319 118.700 0.057 0.000 2.457 403 N HA -0.119 4.621 4.740 -0.000 0.000 0.180 403 N C 1.473 177.027 175.510 0.074 0.000 1.050 403 N CA 0.753 53.852 53.050 0.081 0.000 0.906 403 N CB 0.080 38.611 38.487 0.073 0.000 0.968 403 N HN 0.476 nan 8.380 nan 0.000 0.445 404 E N 0.515 120.747 120.200 0.054 0.000 2.250 404 E HA 0.008 4.358 4.350 -0.000 0.000 0.192 404 E C 0.509 177.140 176.600 0.053 0.000 0.986 404 E CA 0.013 56.441 56.400 0.047 0.000 0.849 404 E CB 0.199 29.921 29.700 0.037 0.000 0.797 404 E HN 0.244 nan 8.360 nan 0.000 0.482 405 S N 0.597 116.328 115.700 0.051 0.000 2.584 405 S HA 0.071 4.541 4.470 -0.000 0.000 0.270 405 S C 0.905 175.538 174.600 0.055 0.000 1.346 405 S CA -0.478 57.749 58.200 0.044 0.000 1.018 405 S CB 0.884 64.104 63.200 0.034 0.000 0.899 405 S HN 0.017 nan 8.310 nan 0.000 0.542 406 L N 0.885 122.131 121.223 0.038 0.000 2.585 406 L HA 0.206 4.546 4.340 -0.000 0.000 0.226 406 L C 1.927 178.815 176.870 0.029 0.000 1.113 406 L CA 0.519 55.383 54.840 0.040 0.000 0.876 406 L CB -1.526 40.541 42.059 0.013 0.000 1.072 406 L HN 0.656 nan 8.230 nan 0.000 0.468 407 M N -0.109 119.504 119.600 0.021 0.000 2.530 407 M HA -0.113 4.367 4.480 -0.000 0.000 0.261 407 M C 1.848 178.160 176.300 0.020 0.000 1.067 407 M CA 1.263 56.572 55.300 0.015 0.000 1.071 407 M CB -0.892 31.715 32.600 0.012 0.000 1.405 407 M HN 0.228 nan 8.290 nan 0.000 0.478 408 L N -1.725 119.518 121.223 0.034 0.000 2.567 408 L HA 0.051 4.391 4.340 -0.000 0.000 0.225 408 L C 2.139 179.026 176.870 0.027 0.000 1.119 408 L CA -0.277 54.579 54.840 0.027 0.000 0.871 408 L CB -0.355 41.722 42.059 0.031 0.000 1.036 408 L HN 0.003 nan 8.230 nan 0.000 0.459 409 V N 0.193 120.132 119.914 0.042 0.000 2.982 409 V HA -0.254 3.866 4.120 -0.000 0.000 0.265 409 V C 2.231 178.330 176.094 0.009 0.000 1.122 409 V CA 2.310 64.635 62.300 0.042 0.000 1.143 409 V CB -0.350 31.488 31.823 0.025 0.000 0.726 409 V HN 0.543 nan 8.190 nan 0.000 0.507 410 T N 0.410 114.965 114.554 0.002 0.000 2.867 410 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 410 T C 1.967 176.665 174.700 -0.004 0.000 1.057 410 T CA 1.302 63.400 62.100 -0.002 0.000 1.136 410 T CB -0.418 68.452 68.868 0.003 0.000 0.874 410 T HN 0.657 nan 8.240 nan 0.000 0.466 411 A N 0.975 123.797 122.820 0.005 0.000 2.125 411 A HA 0.110 4.430 4.320 -0.000 0.000 0.219 411 A C 2.147 179.773 177.584 0.069 0.000 1.156 411 A CA 0.864 52.911 52.037 0.017 0.000 0.671 411 A CB -0.726 18.279 19.000 0.010 0.000 0.794 411 A HN 0.504 nan 8.150 nan 0.000 0.459 412 L N -0.947 120.322 121.223 0.077 0.000 2.209 412 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 412 L C 2.078 178.978 176.870 0.049 0.000 1.094 412 L CA 0.608 55.542 54.840 0.157 0.000 0.790 412 L CB -0.590 41.563 42.059 0.157 0.000 0.932 412 L HN 0.446 nan 8.230 nan 0.000 0.447 413 N N 0.172 118.853 118.700 -0.032 0.000 2.132 413 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 413 N C 1.537 176.935 175.510 -0.187 0.000 1.015 413 N CA 1.974 54.976 53.050 -0.079 0.000 0.864 413 N CB -0.213 38.253 38.487 -0.036 0.000 1.006 413 N HN 0.464 nan 8.380 nan 0.000 0.430 414 T N -2.366 111.986 114.554 -0.337 0.000 3.155 414 T HA -0.039 4.311 4.350 -0.000 0.000 0.264 414 T C 0.849 175.051 174.700 -0.830 0.000 1.160 414 T CA 0.996 62.765 62.100 -0.552 0.000 1.075 414 T CB -0.165 68.326 68.868 -0.629 0.000 0.921 414 T HN 0.429 nan 8.240 nan 0.000 0.533 415 H N 0.856 119.673 119.070 -0.422 0.000 2.258 415 H HA 0.461 5.017 4.556 -0.000 0.000 0.250 415 H C 0.699 175.836 175.328 -0.317 0.000 0.908 415 H CA -0.189 55.510 56.048 -0.582 0.000 1.096 415 H CB 0.470 29.393 29.762 -1.398 0.000 1.422 415 H HN 0.490 nan 8.280 nan 0.000 0.469 416 I N 0.016 120.527 120.570 -0.098 0.000 2.406 416 I HA 0.666 4.836 4.170 -0.000 0.000 0.290 416 I C 0.612 176.686 176.117 -0.072 0.000 0.999 416 I CA -1.358 59.909 61.300 -0.054 0.000 1.124 416 I CB 1.840 39.834 38.000 -0.009 0.000 1.289 416 I HN 0.161 nan 8.210 nan 0.000 0.441 417 G N 3.677 112.440 108.800 -0.062 0.000 2.855 417 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.248 417 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.248 417 G C 0.182 175.085 174.900 0.005 0.000 1.243 417 G CA 0.085 45.172 45.100 -0.022 0.000 0.881 417 G HN 0.882 nan 8.290 nan 0.000 0.598 418 Y N 0.454 120.717 120.300 -0.062 0.000 2.151 418 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 418 Y C 2.643 178.515 175.900 -0.047 0.000 1.166 418 Y CA 2.863 60.935 58.100 -0.046 0.000 1.163 418 Y CB -0.298 38.140 38.460 -0.036 0.000 0.974 418 Y HN 0.764 nan 8.280 nan 0.000 0.511 419 D N -0.608 119.869 120.400 0.128 0.000 2.116 419 D HA -0.231 4.409 4.640 -0.000 0.000 0.193 419 D C 1.729 177.964 176.300 -0.109 0.000 0.998 419 D CA 1.747 55.772 54.000 0.041 0.000 0.836 419 D CB -0.328 40.494 40.800 0.037 0.000 0.951 419 D HN 0.159 nan 8.370 nan 0.000 0.449 420 K N 0.613 120.888 120.400 -0.209 0.000 2.062 420 K HA 0.101 4.421 4.320 -0.000 0.000 0.205 420 K C 2.373 178.803 176.600 -0.283 0.000 1.051 420 K CA 1.144 57.156 56.287 -0.458 0.000 0.941 420 K CB -0.691 31.476 32.500 -0.555 0.000 0.719 420 K HN 0.295 nan 8.250 nan 0.000 0.440 421 A N 1.804 124.512 122.820 -0.187 0.000 1.858 421 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 421 A C 2.429 179.918 177.584 -0.158 0.000 1.190 421 A CA 2.287 54.248 52.037 -0.127 0.000 0.617 421 A CB -0.810 18.104 19.000 -0.144 0.000 0.827 421 A HN 0.300 nan 8.150 nan 0.000 0.443 422 A N -1.093 121.534 122.820 -0.322 0.000 2.125 422 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 422 A C 1.957 179.485 177.584 -0.093 0.000 1.156 422 A CA 1.643 53.496 52.037 -0.306 0.000 0.671 422 A CB -0.368 18.310 19.000 -0.537 0.000 0.794 422 A HN 0.497 nan 8.150 nan 0.000 0.459 423 E N 0.240 120.419 120.200 -0.035 0.000 2.046 423 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 423 E C 2.046 178.725 176.600 0.132 0.000 0.982 423 E CA 1.539 57.990 56.400 0.084 0.000 0.800 423 E CB -0.310 29.493 29.700 0.172 0.000 0.756 423 E HN 0.859 nan 8.360 nan 0.000 0.449 424 I N -1.874 118.790 120.570 0.156 0.000 2.439 424 I HA -0.023 4.147 4.170 -0.000 0.000 0.251 424 I C 2.239 178.412 176.117 0.095 0.000 1.139 424 I CA 1.349 62.739 61.300 0.151 0.000 1.438 424 I CB -0.271 37.848 38.000 0.199 0.000 1.085 424 I HN -0.117 nan 8.210 nan 0.000 0.427 425 A N 1.400 124.258 122.820 0.064 0.000 1.968 425 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 425 A C 2.329 179.962 177.584 0.081 0.000 1.169 425 A CA 1.064 53.133 52.037 0.054 0.000 0.638 425 A CB -0.353 18.648 19.000 0.002 0.000 0.812 425 A HN 0.298 nan 8.150 nan 0.000 0.446 426 K N -0.064 120.379 120.400 0.073 0.000 2.031 426 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 426 K C 2.011 178.668 176.600 0.095 0.000 1.049 426 K CA 1.505 57.850 56.287 0.097 0.000 0.939 426 K CB -0.300 32.243 32.500 0.071 0.000 0.717 426 K HN 0.320 nan 8.250 nan 0.000 0.438 427 K N 1.258 121.699 120.400 0.069 0.000 2.025 427 K HA -0.012 4.308 4.320 -0.000 0.000 0.207 427 K C 1.946 178.565 176.600 0.031 0.000 1.049 427 K CA 1.524 57.834 56.287 0.039 0.000 0.933 427 K CB -0.582 31.938 32.500 0.034 0.000 0.714 427 K HN 0.099 nan 8.250 nan 0.000 0.438 428 A N 0.087 122.938 122.820 0.053 0.000 1.892 428 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 428 A C 2.183 179.810 177.584 0.072 0.000 1.188 428 A CA 2.338 54.405 52.037 0.050 0.000 0.631 428 A CB -1.118 17.919 19.000 0.062 0.000 0.822 428 A HN 0.639 nan 8.150 nan 0.000 0.447 429 H N -0.005 119.071 119.070 0.010 0.000 2.321 429 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 429 H C 2.008 177.340 175.328 0.006 0.000 1.087 429 H CA 2.229 58.282 56.048 0.009 0.000 1.319 429 H CB -0.170 29.598 29.762 0.010 0.000 1.379 429 H HN 0.497 nan 8.280 nan 0.000 0.501 430 K N -0.114 120.161 120.400 -0.208 0.000 2.025 430 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 430 K C 1.924 178.436 176.600 -0.146 0.000 1.049 430 K CA 1.786 57.933 56.287 -0.233 0.000 0.933 430 K CB 0.013 32.453 32.500 -0.100 0.000 0.714 430 K HN 0.205 nan 8.250 nan 0.000 0.438 431 E N -0.475 119.678 120.200 -0.079 0.000 2.371 431 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 431 E C 0.262 176.833 176.600 -0.048 0.000 1.012 431 E CA 0.797 57.164 56.400 -0.055 0.000 0.860 431 E CB 0.301 29.979 29.700 -0.037 0.000 0.811 431 E HN 0.567 nan 8.360 nan 0.000 0.502 432 G N 0.450 109.223 108.800 -0.044 0.000 2.248 432 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.252 432 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.252 432 G C -0.552 174.344 174.900 -0.007 0.000 1.085 432 G CA 0.302 45.391 45.100 -0.019 0.000 0.845 432 G HN 0.097 nan 8.290 nan 0.000 0.494 433 L N 0.560 121.782 121.223 -0.002 0.000 2.322 433 L HA 0.832 5.172 4.340 -0.000 0.000 0.269 433 L C 1.318 178.188 176.870 0.001 0.000 1.012 433 L CA -0.161 54.671 54.840 -0.012 0.000 0.815 433 L CB 1.511 43.554 42.059 -0.026 0.000 1.295 433 L HN 0.456 nan 8.230 nan 0.000 0.438 434 T N -1.927 112.614 114.554 -0.021 0.000 2.788 434 T HA 0.353 4.703 4.350 -0.000 0.000 0.280 434 T C 1.448 176.135 174.700 -0.023 0.000 0.984 434 T CA -0.520 61.574 62.100 -0.010 0.000 0.972 434 T CB 0.363 69.211 68.868 -0.032 0.000 1.039 434 T HN 0.404 nan 8.240 nan 0.000 0.530 435 L N 0.051 121.296 121.223 0.037 0.000 2.012 435 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 435 L C 2.993 179.768 176.870 -0.158 0.000 1.073 435 L CA 1.803 56.702 54.840 0.098 0.000 0.748 435 L CB -0.621 41.651 42.059 0.355 0.000 0.891 435 L HN 0.827 nan 8.230 nan 0.000 0.431 436 K N 0.280 120.258 120.400 -0.703 0.000 1.985 436 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 436 K C 2.193 178.484 176.600 -0.515 0.000 1.047 436 K CA 1.453 56.963 56.287 -1.295 0.000 0.932 436 K CB -0.213 31.388 32.500 -1.499 0.000 0.716 436 K HN 0.220 nan 8.250 nan 0.000 0.439 437 A N 1.019 123.646 122.820 -0.322 0.000 1.903 437 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 437 A C 2.373 179.877 177.584 -0.134 0.000 1.191 437 A CA 2.513 54.440 52.037 -0.183 0.000 0.638 437 A CB -1.196 17.731 19.000 -0.121 0.000 0.823 437 A HN 0.557 nan 8.150 nan 0.000 0.451 438 A N -0.639 122.121 122.820 -0.100 0.000 1.898 438 A HA 0.231 4.551 4.320 -0.000 0.000 0.216 438 A C 2.518 180.079 177.584 -0.038 0.000 1.181 438 A CA 2.004 54.012 52.037 -0.049 0.000 0.620 438 A CB -1.016 17.983 19.000 -0.001 0.000 0.819 438 A HN 1.159 nan 8.150 nan 0.000 0.442 439 A N -0.124 122.679 122.820 -0.028 0.000 1.933 439 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 439 A C 2.160 179.731 177.584 -0.022 0.000 1.175 439 A CA 1.509 53.580 52.037 0.056 0.000 0.628 439 A CB -0.574 18.501 19.000 0.124 0.000 0.814 439 A HN 0.477 nan 8.150 nan 0.000 0.444 440 L N -1.014 120.150 121.223 -0.099 0.000 2.056 440 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 440 L C 3.103 179.907 176.870 -0.110 0.000 1.078 440 L CA 1.053 55.832 54.840 -0.103 0.000 0.749 440 L CB -0.657 41.325 42.059 -0.128 0.000 0.901 440 L HN 0.438 nan 8.230 nan 0.000 0.433 441 A N -0.249 122.503 122.820 -0.113 0.000 1.933 441 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 441 A C 1.946 179.431 177.584 -0.166 0.000 1.175 441 A CA 1.165 53.133 52.037 -0.115 0.000 0.628 441 A CB -0.418 18.526 19.000 -0.093 0.000 0.814 441 A HN 0.285 nan 8.150 nan 0.000 0.444 442 L N -0.274 120.808 121.223 -0.236 0.000 2.627 442 L HA 0.109 4.449 4.340 -0.000 0.000 0.233 442 L C 1.790 178.291 176.870 -0.614 0.000 1.144 442 L CA 1.176 55.726 54.840 -0.483 0.000 0.892 442 L CB -1.667 39.993 42.059 -0.665 0.000 1.039 442 L HN 0.607 nan 8.230 nan 0.000 0.442 443 G N -0.402 108.222 108.800 -0.292 0.000 2.309 443 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.286 443 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.286 443 G C 0.945 175.807 174.900 -0.063 0.000 1.002 443 G CA 0.996 45.999 45.100 -0.162 0.000 0.786 443 G HN 0.502 nan 8.290 nan 0.000 0.511 444 Y N -0.808 119.517 120.300 0.042 0.000 2.373 444 Y HA 0.276 4.826 4.550 -0.000 0.000 0.293 444 Y C 1.757 177.716 175.900 0.098 0.000 1.129 444 Y CA 0.847 58.994 58.100 0.078 0.000 1.226 444 Y CB 0.097 38.617 38.460 0.100 0.000 1.000 444 Y HN 0.598 nan 8.280 nan 0.000 0.549 445 L N -4.096 117.243 121.223 0.193 0.000 2.999 445 L HA 0.569 4.909 4.340 -0.000 0.000 0.274 445 L C -0.642 176.218 176.870 -0.017 0.000 1.044 445 L CA -1.276 53.607 54.840 0.071 0.000 0.943 445 L CB 1.408 43.494 42.059 0.045 0.000 1.522 445 L HN -0.275 nan 8.230 nan 0.000 0.400 446 S N -1.516 114.124 115.700 -0.100 0.000 2.713 446 S HA 0.328 4.798 4.470 -0.000 0.000 0.283 446 S C 0.676 175.218 174.600 -0.097 0.000 1.161 446 S CA 0.172 58.313 58.200 -0.097 0.000 0.999 446 S CB 1.677 64.813 63.200 -0.105 0.000 1.039 446 S HN 0.943 nan 8.310 nan 0.000 0.548 447 E N 0.777 120.929 120.200 -0.081 0.000 2.077 447 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 447 E C 2.075 178.657 176.600 -0.030 0.000 0.989 447 E CA 1.237 57.605 56.400 -0.054 0.000 0.800 447 E CB -0.585 29.076 29.700 -0.066 0.000 0.746 447 E HN 0.811 nan 8.360 nan 0.000 0.452 448 A N 1.004 123.772 122.820 -0.087 0.000 1.933 448 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 448 A C 1.906 179.352 177.584 -0.231 0.000 1.175 448 A CA 1.701 53.669 52.037 -0.116 0.000 0.628 448 A CB -0.463 18.472 19.000 -0.108 0.000 0.814 448 A HN 0.352 nan 8.150 nan 0.000 0.444 449 E N -1.563 118.413 120.200 -0.374 0.000 2.107 449 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 449 E C 1.745 177.812 176.600 -0.889 0.000 0.982 449 E CA 1.033 56.919 56.400 -0.855 0.000 0.809 449 E CB -0.241 28.811 29.700 -1.081 0.000 0.756 449 E HN 0.711 nan 8.360 nan 0.000 0.459 450 F N 2.597 122.240 119.950 -0.512 0.000 2.075 450 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 450 F C 1.605 177.313 175.800 -0.153 0.000 1.113 450 F CA 1.556 59.411 58.000 -0.243 0.000 1.218 450 F CB 0.029 38.956 39.000 -0.120 0.000 0.984 450 F HN -0.125 nan 8.300 nan 0.000 0.472 451 D N -0.331 120.094 120.400 0.043 0.000 2.351 451 D HA -0.115 4.525 4.640 -0.000 0.000 0.216 451 D C 2.242 178.486 176.300 -0.094 0.000 0.968 451 D CA 1.314 55.313 54.000 -0.001 0.000 0.899 451 D CB -0.328 40.505 40.800 0.055 0.000 0.907 451 D HN 0.451 nan 8.370 nan 0.000 0.514 452 S N -1.618 113.976 115.700 -0.177 0.000 2.505 452 S HA 0.018 4.488 4.470 -0.000 0.000 0.216 452 S C 1.497 176.135 174.600 0.063 0.000 1.018 452 S CA -0.493 57.651 58.200 -0.094 0.000 0.911 452 S CB -0.100 63.015 63.200 -0.140 0.000 0.818 452 S HN 0.129 nan 8.310 nan 0.000 0.497 453 W N 2.754 123.908 121.300 -0.242 0.000 2.630 453 W HA 0.381 5.041 4.660 0.000 0.000 0.275 453 W C 0.762 177.149 176.519 -0.221 0.000 1.192 453 W CA -0.163 57.010 57.345 -0.287 0.000 1.410 453 W CB -0.728 28.415 29.460 -0.527 0.000 1.075 453 W HN 0.200 nan 8.180 nan 0.000 0.581 454 V N 1.847 121.663 119.914 -0.164 0.000 2.299 454 V HA 0.500 4.620 4.120 -0.000 0.000 0.255 454 V C -0.110 175.905 176.094 -0.131 0.000 1.100 454 V CA -0.537 61.624 62.300 -0.233 0.000 0.938 454 V CB -0.055 31.429 31.823 -0.565 0.000 1.139 454 V HN -0.127 nan 8.190 nan 0.000 0.490 455 R N 6.619 127.094 120.500 -0.041 0.000 2.287 455 R HA 0.398 4.738 4.340 -0.000 0.000 0.316 455 R C -1.860 174.435 176.300 -0.009 0.000 1.050 455 R CA -2.402 53.688 56.100 -0.016 0.000 0.983 455 R CB 1.613 31.920 30.300 0.011 0.000 1.140 455 R HN 0.481 nan 8.270 nan 0.000 0.528 456 P HA -0.190 nan 4.420 nan 0.000 0.219 456 P C 0.715 178.016 177.300 0.002 0.000 1.146 456 P CA 1.123 64.222 63.100 -0.002 0.000 0.808 456 P CB 0.405 32.108 31.700 0.004 0.000 0.779 457 E N 0.467 120.670 120.200 0.004 0.000 2.478 457 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 457 E C 1.363 177.966 176.600 0.005 0.000 1.046 457 E CA 0.798 57.201 56.400 0.006 0.000 0.870 457 E CB -0.435 29.270 29.700 0.008 0.000 0.818 457 E HN 0.421 nan 8.360 nan 0.000 0.527 458 Q N 0.123 119.926 119.800 0.005 0.000 2.317 458 Q HA 0.229 4.569 4.340 -0.000 0.000 0.220 458 Q C 1.679 177.680 176.000 0.001 0.000 0.873 458 Q CA 0.133 55.939 55.803 0.005 0.000 0.936 458 Q CB 0.389 29.133 28.738 0.010 0.000 1.105 458 Q HN 0.370 nan 8.270 nan 0.000 0.520 459 M N -0.764 118.835 119.600 -0.000 0.000 2.549 459 M HA 0.290 4.770 4.480 -0.000 0.000 0.273 459 M C -0.185 176.114 176.300 -0.002 0.000 1.213 459 M CA -0.166 55.132 55.300 -0.003 0.000 0.976 459 M CB 0.038 32.636 32.600 -0.002 0.000 1.457 459 M HN -0.236 nan 8.290 nan 0.000 0.485 460 V N 0.000 119.913 119.914 -0.002 0.000 2.409 460 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 460 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 460 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 460 V HN 0.000 nan 8.190 nan 0.000 0.556