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 1k8q_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFGKLHPTNP EVTMNISQMI TYWGYPAEEY EVVTEDGYIL GIDRIPYGRK DATA SEQUENCE NSENIGRRPV AFLQHGLLAS ATNWISNLPN NSLAFILADA GYDVWLGNSR DATA SEQUENCE GNTWARRNLY YSPDSVEFWA FSFDEMAKYD LPATIDFILK KTGQDKLHYV DATA SEQUENCE GHSQGTTIGF IAFSTNPKLA KRIKTFYALA PVATVKYTET LINKLMLVPS DATA SEQUENCE FLFKLIFGNK IFYPHHFFDQ FLATEVcSRE TVDLLcSNAL FIICGFDTMN DATA SEQUENCE LNMSRLDVYL SHNPAGTSVQ NVLHWSQAVK SGKFQAFDWG SPVQNMMHYH DATA SEQUENCE QSMPPYYNLT DMHVPIAVWN GGNDLLADPH DVDLLLSKLP NLIYHRKIPP DATA SEQUENCE YNHLDFIWAM DAPQAVYNEI VSMMGTD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.302 177.584 -0.469 0.000 1.274 1 A CA 0.000 51.708 52.037 -0.548 0.000 0.836 1 A CB 0.000 18.817 19.000 -0.305 0.000 0.831 2 F N -0.078 119.862 119.950 -0.016 0.000 2.969 2 F HA -0.005 4.522 4.527 0.000 0.000 0.273 2 F C 0.898 176.673 175.800 -0.041 0.000 0.986 2 F CA 0.188 58.171 58.000 -0.028 0.000 0.926 2 F CB -2.044 36.940 39.000 -0.026 0.000 0.887 2 F HN 0.954 nan 8.300 nan 0.000 0.816 3 G N 0.446 109.292 108.800 0.078 0.000 2.476 3 G HA2 0.430 4.390 3.960 0.000 0.000 0.286 3 G HA3 0.430 4.390 3.960 0.000 0.000 0.286 3 G C -0.061 174.833 174.900 -0.010 0.000 1.177 3 G CA -1.085 44.027 45.100 0.021 0.000 0.870 3 G HN 0.271 nan 8.290 nan 0.000 0.528 4 K N 1.248 121.619 120.400 -0.048 0.000 2.419 4 K HA 0.035 4.355 4.320 0.000 0.000 0.282 4 K C 1.276 177.803 176.600 -0.121 0.000 1.056 4 K CA -0.135 56.080 56.287 -0.120 0.000 1.035 4 K CB 0.677 33.099 32.500 -0.130 0.000 0.921 4 K HN 0.354 nan 8.250 nan 0.000 0.472 5 L N 2.907 124.033 121.223 -0.162 0.000 2.191 5 L HA -0.177 4.163 4.340 0.000 0.000 0.212 5 L C 0.683 177.538 176.870 -0.024 0.000 1.103 5 L CA 1.119 55.912 54.840 -0.079 0.000 0.769 5 L CB -0.499 41.539 42.059 -0.035 0.000 0.908 5 L HN 0.745 nan 8.230 nan 0.000 0.438 6 H N -3.893 115.162 119.070 -0.025 0.000 3.064 6 H HA 0.452 5.008 4.556 0.000 0.000 0.352 6 H C -2.923 172.385 175.328 -0.034 0.000 1.260 6 H CA -2.395 53.637 56.048 -0.027 0.000 1.160 6 H CB -0.035 29.708 29.762 -0.031 0.000 1.879 6 H HN -0.285 nan 8.280 nan 0.000 0.544 7 P HA 0.089 nan 4.420 nan 0.000 0.271 7 P C -0.344 177.071 177.300 0.191 0.000 1.216 7 P CA -0.247 62.909 63.100 0.093 0.000 0.776 7 P CB 0.658 32.393 31.700 0.058 0.000 0.881 8 T N 3.542 118.143 114.554 0.080 0.000 2.800 8 T HA -0.026 4.325 4.350 0.000 0.000 0.283 8 T C 0.703 175.422 174.700 0.031 0.000 0.999 8 T CA 0.303 62.444 62.100 0.068 0.000 1.176 8 T CB -0.733 68.132 68.868 -0.006 0.000 0.973 8 T HN 0.344 nan 8.240 nan 0.000 0.519 9 N N 5.461 124.164 118.700 0.005 0.000 2.454 9 N HA 0.026 4.766 4.740 0.000 0.000 0.260 9 N C -1.589 173.833 175.510 -0.147 0.000 1.218 9 N CA -1.346 51.646 53.050 -0.098 0.000 0.904 9 N CB 1.238 39.633 38.487 -0.153 0.000 1.065 9 N HN 0.338 nan 8.380 nan 0.000 0.462 10 P HA -0.118 nan 4.420 nan 0.000 0.216 10 P C 0.626 177.705 177.300 -0.368 0.000 1.150 10 P CA 1.274 64.181 63.100 -0.322 0.000 0.837 10 P CB 0.348 31.766 31.700 -0.470 0.000 0.786 11 E N -0.808 119.135 120.200 -0.428 0.000 2.267 11 E HA -0.120 4.230 4.350 0.000 0.000 0.197 11 E C 1.840 178.441 176.600 0.002 0.000 0.998 11 E CA 0.664 56.917 56.400 -0.245 0.000 0.830 11 E CB -1.153 28.460 29.700 -0.144 0.000 0.751 11 E HN 0.061 nan 8.360 nan 0.000 0.491 12 V N 0.797 120.674 119.914 -0.061 0.000 2.453 12 V HA -0.255 3.866 4.120 0.000 0.000 0.252 12 V C 2.023 178.038 176.094 -0.133 0.000 1.068 12 V CA 2.180 64.433 62.300 -0.078 0.000 1.070 12 V CB -0.862 30.905 31.823 -0.093 0.000 0.664 12 V HN 0.527 nan 8.190 nan 0.000 0.461 13 T N -4.280 110.225 114.554 -0.083 0.000 3.084 13 T HA 0.426 4.776 4.350 0.000 0.000 0.270 13 T C 0.279 174.970 174.700 -0.016 0.000 1.008 13 T CA -0.151 61.908 62.100 -0.070 0.000 0.900 13 T CB 0.015 68.851 68.868 -0.053 0.000 1.084 13 T HN 0.255 nan 8.240 nan 0.000 0.538 14 M N 3.130 122.743 119.600 0.021 0.000 2.342 14 M HA 0.465 4.945 4.480 0.000 0.000 0.332 14 M C 0.186 176.568 176.300 0.137 0.000 1.166 14 M CA -0.970 54.348 55.300 0.031 0.000 1.086 14 M CB 0.893 33.460 32.600 -0.055 0.000 1.541 14 M HN 0.178 nan 8.290 nan 0.000 0.462 15 N N 1.269 120.005 118.700 0.061 0.000 2.418 15 N HA 0.369 5.110 4.740 0.000 0.000 0.283 15 N C 0.501 175.844 175.510 -0.279 0.000 1.267 15 N CA -0.536 52.495 53.050 -0.030 0.000 0.975 15 N CB 0.422 38.892 38.487 -0.028 0.000 1.167 15 N HN 0.693 nan 8.380 nan 0.000 0.581 16 I N -0.618 119.553 120.570 -0.665 0.000 2.087 16 I HA -0.358 3.812 4.170 0.000 0.000 0.240 16 I C 2.148 178.119 176.117 -0.243 0.000 1.054 16 I CA 2.242 63.242 61.300 -0.500 0.000 1.311 16 I CB -0.676 36.948 38.000 -0.627 0.000 1.024 16 I HN 0.721 nan 8.210 nan 0.000 0.402 17 S N 0.069 115.640 115.700 -0.215 0.000 2.447 17 S HA -0.166 4.304 4.470 0.000 0.000 0.233 17 S C 1.813 176.390 174.600 -0.038 0.000 1.006 17 S CA 0.703 58.838 58.200 -0.107 0.000 0.957 17 S CB -0.405 62.727 63.200 -0.114 0.000 0.773 17 S HN 0.515 nan 8.310 nan 0.000 0.507 18 Q N 0.562 120.333 119.800 -0.050 0.000 2.079 18 Q HA 0.081 4.421 4.340 0.000 0.000 0.200 18 Q C 2.222 178.247 176.000 0.042 0.000 0.974 18 Q CA 1.396 57.194 55.803 -0.009 0.000 0.840 18 Q CB -0.335 28.386 28.738 -0.029 0.000 0.898 18 Q HN 0.596 nan 8.270 nan 0.000 0.430 19 M N 0.083 119.708 119.600 0.041 0.000 2.132 19 M HA -0.141 4.339 4.480 0.000 0.000 0.263 19 M C 2.092 178.627 176.300 0.391 0.000 1.065 19 M CA 1.315 56.709 55.300 0.158 0.000 1.122 19 M CB -0.130 32.551 32.600 0.135 0.000 1.365 19 M HN 0.197 nan 8.290 nan 0.000 0.411 20 I N -0.148 120.608 120.570 0.310 0.000 2.179 20 I HA -0.273 3.897 4.170 0.000 0.000 0.242 20 I C 2.588 178.917 176.117 0.354 0.000 1.088 20 I CA 1.874 63.432 61.300 0.430 0.000 1.357 20 I CB -0.847 37.276 38.000 0.205 0.000 1.051 20 I HN 0.425 nan 8.210 nan 0.000 0.409 21 T N -1.863 112.806 114.554 0.190 0.000 2.995 21 T HA -0.224 4.126 4.350 0.000 0.000 0.269 21 T C 1.869 176.622 174.700 0.088 0.000 1.091 21 T CA 0.696 62.867 62.100 0.118 0.000 1.128 21 T CB -0.715 68.185 68.868 0.054 0.000 0.891 21 T HN 0.403 nan 8.240 nan 0.000 0.492 22 Y N 0.895 121.165 120.300 -0.049 0.000 2.207 22 Y HA -0.024 4.527 4.550 0.000 0.000 0.287 22 Y C 1.249 176.965 175.900 -0.306 0.000 1.156 22 Y CA 0.541 58.501 58.100 -0.233 0.000 1.182 22 Y CB -0.514 37.724 38.460 -0.370 0.000 0.979 22 Y HN 0.319 nan 8.280 nan 0.000 0.521 23 W N 0.147 121.396 121.300 -0.085 0.000 3.388 23 W HA 0.337 4.997 4.660 0.000 0.000 0.324 23 W C 1.609 178.049 176.519 -0.131 0.000 1.250 23 W CA 0.493 57.707 57.345 -0.219 0.000 1.809 23 W CB 0.115 29.364 29.460 -0.351 0.000 1.083 23 W HN 0.272 nan 8.180 nan 0.000 0.685 24 G N -0.705 108.115 108.800 0.033 0.000 2.162 24 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 24 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 24 G C -0.219 174.590 174.900 -0.150 0.000 0.976 24 G CA -0.119 44.928 45.100 -0.087 0.000 0.655 24 G HN 0.268 nan 8.290 nan 0.000 0.533 25 Y N 1.422 121.716 120.300 -0.011 0.000 2.335 25 Y HA 0.522 5.072 4.550 0.000 0.000 0.323 25 Y C -1.518 174.325 175.900 -0.094 0.000 1.224 25 Y CA -2.112 55.963 58.100 -0.042 0.000 1.241 25 Y CB 1.189 39.702 38.460 0.089 0.000 1.235 25 Y HN -0.019 nan 8.280 nan 0.000 0.492 26 P HA 0.249 nan 4.420 nan 0.000 0.276 26 P C -1.247 175.991 177.300 -0.102 0.000 1.235 26 P CA 0.010 62.990 63.100 -0.200 0.000 0.772 26 P CB 1.110 32.449 31.700 -0.601 0.000 0.871 27 A N 3.523 126.308 122.820 -0.057 0.000 2.350 27 A HA 0.641 4.961 4.320 0.000 0.000 0.324 27 A C -0.556 176.969 177.584 -0.098 0.000 1.118 27 A CA -0.570 51.427 52.037 -0.068 0.000 0.783 27 A CB 1.350 20.329 19.000 -0.034 0.000 1.236 27 A HN 0.556 nan 8.150 nan 0.000 0.457 28 E N 1.084 121.200 120.200 -0.141 0.000 2.287 28 E HA 0.302 4.653 4.350 0.000 0.000 0.274 28 E C -1.361 175.054 176.600 -0.309 0.000 0.896 28 E CA -0.395 55.879 56.400 -0.209 0.000 0.788 28 E CB 2.132 31.770 29.700 -0.102 0.000 1.244 28 E HN 0.771 nan 8.360 nan 0.000 0.408 29 E N 2.157 122.103 120.200 -0.424 0.000 2.242 29 E HA 0.508 4.858 4.350 0.000 0.000 0.275 29 E C -1.030 175.198 176.600 -0.620 0.000 1.002 29 E CA -0.480 55.714 56.400 -0.342 0.000 0.841 29 E CB 1.458 31.041 29.700 -0.195 0.000 1.109 29 E HN 0.339 nan 8.360 nan 0.000 0.394 30 Y N -0.168 120.174 120.300 0.070 0.000 2.670 30 Y HA 0.235 4.785 4.550 0.000 0.000 0.334 30 Y C -0.655 175.218 175.900 -0.044 0.000 1.185 30 Y CA -1.089 57.056 58.100 0.075 0.000 1.053 30 Y CB 2.071 40.660 38.460 0.215 0.000 1.298 30 Y HN 0.469 nan 8.280 nan 0.000 0.459 31 E N 0.278 120.492 120.200 0.022 0.000 2.290 31 E HA 0.677 5.027 4.350 0.000 0.000 0.274 31 E C -2.017 174.444 176.600 -0.232 0.000 0.889 31 E CA -0.924 55.440 56.400 -0.060 0.000 0.760 31 E CB 2.357 32.070 29.700 0.022 0.000 1.206 31 E HN 0.289 nan 8.360 nan 0.000 0.419 32 V N 2.305 122.084 119.914 -0.224 0.000 2.716 32 V HA 0.343 4.463 4.120 0.000 0.000 0.304 32 V C -0.237 175.823 176.094 -0.057 0.000 1.053 32 V CA -0.769 61.399 62.300 -0.220 0.000 0.984 32 V CB 1.718 33.436 31.823 -0.174 0.000 1.021 32 V HN 0.614 nan 8.190 nan 0.000 0.467 33 V N 2.908 122.811 119.914 -0.017 0.000 2.376 33 V HA 0.353 4.473 4.120 0.000 0.000 0.287 33 V C 0.369 176.481 176.094 0.030 0.000 1.015 33 V CA -0.602 61.700 62.300 0.004 0.000 0.834 33 V CB 1.708 33.531 31.823 0.000 0.000 1.001 33 V HN 1.061 nan 8.190 nan 0.000 0.428 34 T N 0.281 114.861 114.554 0.043 0.000 2.918 34 T HA 0.156 4.506 4.350 0.000 0.000 0.302 34 T C 1.104 175.817 174.700 0.021 0.000 1.045 34 T CA -0.046 62.095 62.100 0.067 0.000 1.114 34 T CB 1.249 70.179 68.868 0.103 0.000 0.965 34 T HN 0.787 nan 8.240 nan 0.000 0.540 35 E N 1.116 121.333 120.200 0.029 0.000 2.187 35 E HA -0.258 4.092 4.350 0.000 0.000 0.199 35 E C 1.070 177.610 176.600 -0.100 0.000 1.004 35 E CA 1.761 58.155 56.400 -0.011 0.000 0.813 35 E CB -0.112 29.621 29.700 0.054 0.000 0.736 35 E HN 0.880 nan 8.360 nan 0.000 0.468 36 D N -1.733 118.508 120.400 -0.265 0.000 2.336 36 D HA 0.072 4.712 4.640 0.000 0.000 0.228 36 D C 1.124 177.415 176.300 -0.015 0.000 1.120 36 D CA 0.665 54.568 54.000 -0.161 0.000 0.839 36 D CB 0.350 40.948 40.800 -0.336 0.000 0.932 36 D HN 0.335 nan 8.370 nan 0.000 0.509 37 G N -0.397 108.363 108.800 -0.067 0.000 2.195 37 G HA2 -0.286 3.674 3.960 0.000 0.000 0.246 37 G HA3 -0.286 3.674 3.960 0.000 0.000 0.246 37 G C -0.190 174.473 174.900 -0.395 0.000 0.984 37 G CA -0.220 44.679 45.100 -0.334 0.000 0.633 37 G HN 0.372 nan 8.290 nan 0.000 0.525 38 Y N 0.609 120.800 120.300 -0.181 0.000 2.359 38 Y HA 0.563 5.114 4.550 0.000 0.000 0.330 38 Y C 1.286 177.123 175.900 -0.105 0.000 1.143 38 Y CA -0.357 57.637 58.100 -0.178 0.000 1.318 38 Y CB 0.664 38.960 38.460 -0.274 0.000 1.234 38 Y HN 0.125 nan 8.280 nan 0.000 0.522 39 I N 5.626 126.238 120.570 0.070 0.000 2.306 39 I HA 0.211 4.381 4.170 0.000 0.000 0.288 39 I C -0.858 175.317 176.117 0.097 0.000 1.036 39 I CA -0.256 61.076 61.300 0.054 0.000 1.221 39 I CB 0.291 38.313 38.000 0.036 0.000 1.385 39 I HN 0.338 nan 8.210 nan 0.000 0.472 40 L N 6.156 127.425 121.223 0.078 0.000 2.272 40 L HA 0.536 4.876 4.340 0.000 0.000 0.289 40 L C 0.772 177.711 176.870 0.115 0.000 1.032 40 L CA -0.642 54.266 54.840 0.112 0.000 0.810 40 L CB 1.179 43.300 42.059 0.103 0.000 1.205 40 L HN 0.621 nan 8.230 nan 0.000 0.422 41 G N 5.041 113.948 108.800 0.178 0.000 2.356 41 G HA2 0.535 4.495 3.960 0.000 0.000 0.300 41 G HA3 0.535 4.495 3.960 0.000 0.000 0.300 41 G C -0.214 174.793 174.900 0.179 0.000 1.107 41 G CA -0.336 44.865 45.100 0.169 0.000 0.960 41 G HN 0.655 nan 8.290 nan 0.000 0.418 42 I N -0.306 120.367 120.570 0.171 0.000 2.648 42 I HA 0.759 4.929 4.170 0.000 0.000 0.304 42 I C -1.084 175.165 176.117 0.221 0.000 1.009 42 I CA -1.176 60.268 61.300 0.241 0.000 1.114 42 I CB 2.564 40.769 38.000 0.341 0.000 1.293 42 I HN 0.194 nan 8.210 nan 0.000 0.449 43 D N 2.921 123.417 120.400 0.160 0.000 2.419 43 D HA 0.604 5.244 4.640 0.000 0.000 0.234 43 D C -0.880 175.382 176.300 -0.064 0.000 1.014 43 D CA -0.726 53.291 54.000 0.027 0.000 0.919 43 D CB 1.648 42.392 40.800 -0.092 0.000 1.366 43 D HN 0.413 nan 8.370 nan 0.000 0.490 44 R N 1.220 121.576 120.500 -0.240 0.000 2.698 44 R HA 0.558 4.899 4.340 0.000 0.000 0.275 44 R C -1.764 174.321 176.300 -0.359 0.000 1.001 44 R CA -0.632 55.134 56.100 -0.557 0.000 0.896 44 R CB 1.325 30.882 30.300 -1.240 0.000 1.218 44 R HN 0.567 nan 8.270 nan 0.000 0.462 45 I N 6.201 126.566 120.570 -0.342 0.000 2.595 45 I HA 0.258 4.428 4.170 0.000 0.000 0.275 45 I C -1.408 174.601 176.117 -0.181 0.000 1.092 45 I CA -1.946 59.230 61.300 -0.207 0.000 1.145 45 I CB 1.998 39.913 38.000 -0.142 0.000 1.276 45 I HN 0.342 nan 8.210 nan 0.000 0.497 46 P HA -0.191 nan 4.420 nan 0.000 0.216 46 P C -0.206 177.181 177.300 0.146 0.000 1.157 46 P CA 1.952 65.060 63.100 0.013 0.000 0.880 46 P CB -0.003 31.768 31.700 0.118 0.000 0.791 47 Y N -3.051 117.294 120.300 0.074 0.000 2.669 47 Y HA 0.813 5.364 4.550 0.000 0.000 0.335 47 Y C 0.111 176.111 175.900 0.167 0.000 1.116 47 Y CA -1.548 56.608 58.100 0.093 0.000 1.081 47 Y CB 0.415 38.909 38.460 0.057 0.000 1.297 47 Y HN -0.059 nan 8.280 nan 0.000 0.484 48 G N 0.408 109.391 108.800 0.305 0.000 2.552 48 G HA2 0.395 4.355 3.960 0.000 0.000 0.324 48 G HA3 0.395 4.355 3.960 0.000 0.000 0.324 48 G C -0.037 174.969 174.900 0.178 0.000 1.217 48 G CA -1.155 44.147 45.100 0.336 0.000 0.989 48 G HN 0.571 nan 8.290 nan 0.000 0.490 49 R N -0.382 120.018 120.500 -0.166 0.000 2.189 49 R HA -0.007 4.333 4.340 0.000 0.000 0.223 49 R C 1.531 177.797 176.300 -0.056 0.000 1.092 49 R CA 0.886 56.810 56.100 -0.294 0.000 0.989 49 R CB -0.008 29.886 30.300 -0.676 0.000 0.876 49 R HN 0.498 nan 8.270 nan 0.000 0.457 50 K N -0.477 119.947 120.400 0.041 0.000 2.358 50 K HA 0.116 4.436 4.320 0.000 0.000 0.200 50 K C 0.263 176.906 176.600 0.070 0.000 1.030 50 K CA -0.106 56.212 56.287 0.052 0.000 1.097 50 K CB 0.533 33.073 32.500 0.066 0.000 0.862 50 K HN -0.080 nan 8.250 nan 0.000 0.534 51 N N 0.161 118.928 118.700 0.111 0.000 2.542 51 N HA 0.122 4.862 4.740 0.000 0.000 0.288 51 N C -1.121 174.466 175.510 0.129 0.000 1.115 51 N CA -0.060 53.046 53.050 0.093 0.000 0.924 51 N CB 1.970 40.510 38.487 0.088 0.000 1.526 51 N HN -0.210 nan 8.380 nan 0.000 0.515 52 S N 1.351 117.077 115.700 0.044 0.000 2.730 52 S HA 0.175 4.646 4.470 0.000 0.000 0.244 52 S C 0.185 174.755 174.600 -0.049 0.000 1.022 52 S CA -0.430 57.749 58.200 -0.034 0.000 1.014 52 S CB 0.557 63.634 63.200 -0.205 0.000 0.963 52 S HN 0.559 nan 8.310 nan 0.000 0.540 53 E N 2.629 122.818 120.200 -0.017 0.000 2.447 53 E HA 0.071 4.422 4.350 0.000 0.000 0.259 53 E C -0.019 176.568 176.600 -0.021 0.000 1.196 53 E CA -0.217 56.168 56.400 -0.026 0.000 0.995 53 E CB 0.134 29.819 29.700 -0.025 0.000 0.974 53 E HN 0.191 nan 8.360 nan 0.000 0.465 54 N N 0.702 119.388 118.700 -0.023 0.000 2.696 54 N HA -0.221 4.519 4.740 0.000 0.000 0.254 54 N C -0.376 175.135 175.510 0.002 0.000 0.988 54 N CA 0.665 53.706 53.050 -0.014 0.000 0.775 54 N CB -1.116 37.359 38.487 -0.019 0.000 0.933 54 N HN 0.338 nan 8.380 nan 0.000 0.539 55 I N 0.274 120.842 120.570 -0.004 0.000 2.821 55 I HA -0.042 4.129 4.170 0.000 0.000 0.294 55 I C 1.844 177.978 176.117 0.028 0.000 1.210 55 I CA 1.512 62.822 61.300 0.017 0.000 1.430 55 I CB -0.643 37.347 38.000 -0.017 0.000 1.356 55 I HN 0.580 nan 8.210 nan 0.000 0.563 56 G N 6.404 115.236 108.800 0.054 0.000 2.176 56 G HA2 -0.276 3.684 3.960 0.000 0.000 0.232 56 G HA3 -0.276 3.684 3.960 0.000 0.000 0.232 56 G C 0.886 175.807 174.900 0.036 0.000 0.986 56 G CA 0.108 45.236 45.100 0.047 0.000 0.643 56 G HN 0.621 nan 8.290 nan 0.000 0.522 57 R N -0.627 119.893 120.500 0.032 0.000 2.526 57 R HA 0.202 4.542 4.340 0.000 0.000 0.346 57 R C 0.738 177.050 176.300 0.021 0.000 0.926 57 R CA -0.637 55.475 56.100 0.020 0.000 1.147 57 R CB 0.739 31.042 30.300 0.005 0.000 1.629 57 R HN 0.239 nan 8.270 nan 0.000 0.516 58 R N 3.237 123.759 120.500 0.037 0.000 2.585 58 R HA 0.060 4.400 4.340 0.000 0.000 0.275 58 R C -2.159 174.175 176.300 0.056 0.000 1.018 58 R CA -1.024 55.089 56.100 0.022 0.000 1.072 58 R CB 0.056 30.391 30.300 0.060 0.000 0.953 58 R HN -0.056 nan 8.270 nan 0.000 0.419 59 P HA -0.012 nan 4.420 nan 0.000 0.271 59 P C -0.413 177.071 177.300 0.307 0.000 1.216 59 P CA -0.024 63.163 63.100 0.145 0.000 0.771 59 P CB 0.783 32.583 31.700 0.166 0.000 0.864 60 V N 3.069 123.142 119.914 0.265 0.000 2.583 60 V HA 0.426 4.546 4.120 0.000 0.000 0.287 60 V C 0.760 177.053 176.094 0.332 0.000 1.051 60 V CA -0.107 62.373 62.300 0.301 0.000 1.010 60 V CB 0.749 32.655 31.823 0.139 0.000 0.988 60 V HN 0.748 nan 8.190 nan 0.000 0.478 61 A N 5.439 128.450 122.820 0.318 0.000 2.311 61 A HA 0.743 5.063 4.320 0.000 0.000 0.306 61 A C -1.132 176.547 177.584 0.158 0.000 1.189 61 A CA -0.398 51.730 52.037 0.151 0.000 0.791 61 A CB 0.702 19.646 19.000 -0.094 0.000 1.172 61 A HN 0.695 nan 8.150 nan 0.000 0.481 62 F N 4.064 123.976 119.950 -0.064 0.000 2.426 62 F HA 0.657 5.184 4.527 0.000 0.000 0.348 62 F C -0.900 174.651 175.800 -0.415 0.000 1.124 62 F CA -1.161 56.763 58.000 -0.128 0.000 1.008 62 F CB 1.088 40.048 39.000 -0.067 0.000 1.139 62 F HN 0.439 nan 8.300 nan 0.000 0.452 63 L N 5.960 126.483 121.223 -1.166 0.000 2.287 63 L HA 0.457 4.797 4.340 0.000 0.000 0.287 63 L C -0.761 175.326 176.870 -1.304 0.000 1.022 63 L CA -0.955 53.002 54.840 -1.472 0.000 0.814 63 L CB 1.443 42.316 42.059 -1.976 0.000 1.217 63 L HN 0.531 nan 8.230 nan 0.000 0.420 64 Q N 3.942 123.203 119.800 -0.899 0.000 2.325 64 Q HA 0.269 4.609 4.340 0.000 0.000 0.262 64 Q C -0.292 175.848 176.000 0.234 0.000 0.968 64 Q CA -0.482 55.105 55.803 -0.360 0.000 0.877 64 Q CB 0.839 29.366 28.738 -0.351 0.000 1.253 64 Q HN 0.563 nan 8.270 nan 0.000 0.448 65 H N 1.333 120.634 119.070 0.385 0.000 2.548 65 H HA 0.673 5.229 4.556 0.000 0.000 0.366 65 H C -0.109 175.321 175.328 0.169 0.000 1.433 65 H CA -0.215 56.003 56.048 0.284 0.000 1.443 65 H CB 0.363 30.203 29.762 0.129 0.000 1.594 65 H HN 0.645 nan 8.280 nan 0.000 0.608 66 G N -0.408 108.485 108.800 0.154 0.000 2.971 66 G HA2 0.356 4.316 3.960 0.000 0.000 0.235 66 G HA3 0.356 4.316 3.960 0.000 0.000 0.235 66 G C -0.636 174.367 174.900 0.172 0.000 1.351 66 G CA -0.937 44.185 45.100 0.038 0.000 1.039 66 G HN 0.602 nan 8.290 nan 0.000 0.563 67 L N 0.084 121.352 121.223 0.074 0.000 2.578 67 L HA 0.159 4.499 4.340 0.000 0.000 0.279 67 L C 1.161 178.119 176.870 0.147 0.000 1.227 67 L CA 0.592 55.507 54.840 0.125 0.000 0.900 67 L CB -0.235 41.806 42.059 -0.031 0.000 1.144 67 L HN 0.599 nan 8.230 nan 0.000 0.496 68 L N 3.044 124.400 121.223 0.221 0.000 4.179 68 L HA -0.329 4.011 4.340 0.000 0.000 0.418 68 L C 0.485 177.451 176.870 0.160 0.000 1.168 68 L CA 0.694 55.653 54.840 0.200 0.000 0.972 68 L CB -1.988 40.164 42.059 0.156 0.000 2.005 68 L HN 0.923 nan 8.230 nan 0.000 0.935 69 A N -0.920 122.014 122.820 0.190 0.000 2.578 69 A HA 0.957 5.277 4.320 0.000 0.000 0.255 69 A C 0.194 177.619 177.584 -0.264 0.000 1.251 69 A CA 0.393 52.469 52.037 0.065 0.000 0.882 69 A CB 1.768 20.817 19.000 0.082 0.000 1.416 69 A HN 0.393 nan 8.150 nan 0.000 0.462 70 S N -3.112 112.325 115.700 -0.438 0.000 2.752 70 S HA 0.611 5.081 4.470 0.000 0.000 0.284 70 S C 0.802 175.206 174.600 -0.327 0.000 1.189 70 S CA 0.319 58.149 58.200 -0.617 0.000 0.835 70 S CB 0.750 64.040 63.200 0.150 0.000 1.192 70 S HN 2.038 nan 8.310 nan 0.000 0.506 71 A N 0.992 123.794 122.820 -0.031 0.000 2.019 71 A HA 0.031 4.352 4.320 0.000 0.000 0.219 71 A C 2.212 179.815 177.584 0.032 0.000 1.164 71 A CA 2.329 54.449 52.037 0.139 0.000 0.644 71 A CB -1.918 17.143 19.000 0.102 0.000 0.805 71 A HN 1.522 nan 8.150 nan 0.000 0.449 72 T N -1.902 112.612 114.554 -0.067 0.000 2.946 72 T HA -0.178 4.172 4.350 0.000 0.000 0.271 72 T C 1.500 176.151 174.700 -0.082 0.000 1.104 72 T CA 1.508 63.531 62.100 -0.130 0.000 1.114 72 T CB -0.668 68.045 68.868 -0.258 0.000 0.867 72 T HN 0.386 nan 8.240 nan 0.000 0.513 73 N N 1.094 119.693 118.700 -0.169 0.000 2.192 73 N HA -0.073 4.667 4.740 0.000 0.000 0.188 73 N C 0.821 176.024 175.510 -0.510 0.000 1.013 73 N CA 1.291 54.112 53.050 -0.381 0.000 0.863 73 N CB -0.507 37.510 38.487 -0.783 0.000 0.990 73 N HN 0.764 nan 8.380 nan 0.000 0.430 74 W N 0.258 121.477 121.300 -0.136 0.000 3.290 74 W HA 0.333 4.993 4.660 0.001 0.000 0.287 74 W C 0.815 177.121 176.519 -0.356 0.000 1.288 74 W CA -0.397 56.792 57.345 -0.260 0.000 1.725 74 W CB 0.021 29.285 29.460 -0.328 0.000 1.103 74 W HN -0.002 nan 8.180 nan 0.000 0.670 75 I N -4.241 116.249 120.570 -0.133 0.000 3.817 75 I HA 0.374 4.544 4.170 0.000 0.000 0.322 75 I C 1.031 177.180 176.117 0.053 0.000 1.512 75 I CA -0.151 60.984 61.300 -0.274 0.000 1.066 75 I CB -0.028 37.669 38.000 -0.506 0.000 1.336 75 I HN -0.336 nan 8.210 nan 0.000 0.539 76 S N 1.303 117.076 115.700 0.120 0.000 2.474 76 S HA 0.074 4.545 4.470 0.000 0.000 0.235 76 S C 1.029 175.740 174.600 0.184 0.000 0.997 76 S CA 0.988 59.302 58.200 0.190 0.000 0.949 76 S CB -0.274 63.157 63.200 0.386 0.000 0.766 76 S HN 0.615 nan 8.310 nan 0.000 0.517 77 N N -0.080 118.727 118.700 0.177 0.000 2.761 77 N HA 0.428 5.168 4.740 0.000 0.000 0.246 77 N C -0.278 175.196 175.510 -0.060 0.000 1.512 77 N CA -0.433 52.684 53.050 0.111 0.000 0.949 77 N CB -0.213 38.343 38.487 0.115 0.000 1.818 77 N HN 0.081 nan 8.380 nan 0.000 0.380 78 L N 1.340 122.437 121.223 -0.210 0.000 2.387 78 L HA 0.354 4.694 4.340 0.000 0.000 0.266 78 L C -1.509 175.019 176.870 -0.569 0.000 1.059 78 L CA -1.559 52.896 54.840 -0.642 0.000 0.801 78 L CB 1.247 43.083 42.059 -0.372 0.000 1.223 78 L HN 0.210 nan 8.230 nan 0.000 0.456 79 P HA -0.122 nan 4.420 nan 0.000 0.220 79 P C 0.703 177.902 177.300 -0.168 0.000 1.148 79 P CA 0.995 63.739 63.100 -0.593 0.000 0.803 79 P CB 0.036 31.407 31.700 -0.548 0.000 0.782 80 N N -0.270 118.337 118.700 -0.154 0.000 2.412 80 N HA -0.058 4.683 4.740 0.000 0.000 0.184 80 N C 0.495 176.014 175.510 0.015 0.000 1.101 80 N CA 0.579 53.604 53.050 -0.042 0.000 0.881 80 N CB -1.077 37.386 38.487 -0.041 0.000 0.969 80 N HN 0.348 nan 8.380 nan 0.000 0.459 81 N N -1.752 116.960 118.700 0.021 0.000 2.301 81 N HA 0.098 4.838 4.740 0.000 0.000 0.247 81 N C -1.136 174.492 175.510 0.197 0.000 1.347 81 N CA -0.550 52.575 53.050 0.125 0.000 0.844 81 N CB 0.368 38.905 38.487 0.083 0.000 1.332 81 N HN -0.152 nan 8.380 nan 0.000 0.494 82 S N 1.254 117.005 115.700 0.085 0.000 2.498 82 S HA 0.222 4.692 4.470 0.000 0.000 0.317 82 S C 0.865 175.316 174.600 -0.249 0.000 1.090 82 S CA -0.689 57.510 58.200 -0.003 0.000 1.089 82 S CB 2.077 65.296 63.200 0.031 0.000 0.997 82 S HN 0.215 nan 8.310 nan 0.000 0.470 83 L N 4.782 125.641 121.223 -0.607 0.000 1.990 83 L HA -0.166 4.174 4.340 0.000 0.000 0.213 83 L C 2.359 178.927 176.870 -0.503 0.000 1.072 83 L CA 2.648 56.984 54.840 -0.839 0.000 0.755 83 L CB -1.088 40.364 42.059 -1.011 0.000 0.889 83 L HN 0.821 nan 8.230 nan 0.000 0.432 84 A N -0.903 121.644 122.820 -0.455 0.000 1.892 84 A HA -0.258 4.063 4.320 0.000 0.000 0.218 84 A C 2.111 179.421 177.584 -0.457 0.000 1.188 84 A CA 2.278 54.017 52.037 -0.495 0.000 0.631 84 A CB -1.179 17.477 19.000 -0.572 0.000 0.822 84 A HN 0.480 nan 8.150 nan 0.000 0.447 85 F N -0.158 119.559 119.950 -0.390 0.000 2.134 85 F HA -0.077 4.451 4.527 0.000 0.000 0.299 85 F C 2.178 177.802 175.800 -0.294 0.000 1.097 85 F CA 0.802 58.469 58.000 -0.554 0.000 1.264 85 F CB -0.711 37.849 39.000 -0.735 0.000 1.001 85 F HN 0.121 nan 8.300 nan 0.000 0.479 86 I N -0.436 120.098 120.570 -0.059 0.000 2.179 86 I HA -0.303 3.867 4.170 0.000 0.000 0.242 86 I C 2.360 178.459 176.117 -0.029 0.000 1.088 86 I CA 1.202 62.482 61.300 -0.034 0.000 1.357 86 I CB -0.560 37.393 38.000 -0.077 0.000 1.051 86 I HN 0.098 nan 8.210 nan 0.000 0.409 87 L N 0.422 121.570 121.223 -0.126 0.000 2.083 87 L HA -0.224 4.116 4.340 0.000 0.000 0.209 87 L C 2.844 179.796 176.870 0.137 0.000 1.083 87 L CA 1.254 56.044 54.840 -0.085 0.000 0.752 87 L CB -0.707 41.191 42.059 -0.268 0.000 0.899 87 L HN 0.272 nan 8.230 nan 0.000 0.433 88 A N 0.037 122.904 122.820 0.079 0.000 1.845 88 A HA -0.229 4.091 4.320 0.000 0.000 0.215 88 A C 1.874 179.585 177.584 0.212 0.000 1.195 88 A CA 1.944 54.077 52.037 0.159 0.000 0.616 88 A CB -0.577 18.519 19.000 0.160 0.000 0.832 88 A HN 0.361 nan 8.150 nan 0.000 0.443 89 D N 0.009 120.542 120.400 0.221 0.000 2.350 89 D HA 0.042 4.682 4.640 0.000 0.000 0.216 89 D C 1.608 177.995 176.300 0.144 0.000 0.968 89 D CA 1.120 55.238 54.000 0.196 0.000 0.894 89 D CB -0.148 40.769 40.800 0.195 0.000 0.909 89 D HN 0.453 nan 8.370 nan 0.000 0.520 90 A N -0.324 122.598 122.820 0.170 0.000 2.275 90 A HA 0.458 4.778 4.320 0.000 0.000 0.212 90 A C 1.651 179.314 177.584 0.132 0.000 1.201 90 A CA 0.740 52.886 52.037 0.182 0.000 0.843 90 A CB 0.106 19.252 19.000 0.243 0.000 0.873 90 A HN 0.203 nan 8.150 nan 0.000 0.492 91 G N -2.239 106.612 108.800 0.085 0.000 2.148 91 G HA2 -0.227 3.733 3.960 0.000 0.000 0.203 91 G HA3 -0.227 3.733 3.960 0.000 0.000 0.203 91 G C -0.178 174.582 174.900 -0.233 0.000 0.993 91 G CA 0.073 45.122 45.100 -0.085 0.000 0.661 91 G HN 0.377 nan 8.290 nan 0.000 0.518 92 Y N 0.249 120.584 120.300 0.059 0.000 2.453 92 Y HA 0.586 5.136 4.550 0.000 0.000 0.326 92 Y C 0.331 176.284 175.900 0.088 0.000 1.186 92 Y CA -0.960 57.181 58.100 0.068 0.000 1.200 92 Y CB 1.280 39.757 38.460 0.028 0.000 1.247 92 Y HN 0.082 nan 8.280 nan 0.000 0.482 93 D N 1.269 121.837 120.400 0.280 0.000 2.428 93 D HA 0.321 4.961 4.640 0.000 0.000 0.221 93 D C -1.350 175.120 176.300 0.282 0.000 1.123 93 D CA -0.164 53.983 54.000 0.245 0.000 0.869 93 D CB 0.428 41.413 40.800 0.307 0.000 1.032 93 D HN 0.220 nan 8.370 nan 0.000 0.506 94 V N 4.334 124.304 119.914 0.094 0.000 2.432 94 V HA 0.370 4.490 4.120 0.000 0.000 0.275 94 V C -0.284 175.756 176.094 -0.089 0.000 1.043 94 V CA -0.593 61.724 62.300 0.029 0.000 0.925 94 V CB 0.526 32.281 31.823 -0.114 0.000 0.985 94 V HN 0.473 nan 8.190 nan 0.000 0.466 95 W N 5.051 126.363 121.300 0.020 0.000 2.587 95 W HA 0.744 5.404 4.660 0.000 0.000 0.324 95 W C -0.634 175.856 176.519 -0.049 0.000 1.040 95 W CA -0.600 56.814 57.345 0.115 0.000 1.222 95 W CB 1.450 31.102 29.460 0.319 0.000 1.381 95 W HN 0.334 nan 8.180 nan 0.000 0.483 96 L N 3.926 125.221 121.223 0.121 0.000 2.319 96 L HA 0.722 5.062 4.340 0.000 0.000 0.281 96 L C 0.732 177.670 176.870 0.114 0.000 1.005 96 L CA -0.810 53.984 54.840 -0.078 0.000 0.828 96 L CB 0.847 42.875 42.059 -0.052 0.000 1.227 96 L HN 0.554 nan 8.230 nan 0.000 0.415 97 G N 2.256 111.039 108.800 -0.028 0.000 2.547 97 G HA2 0.496 4.456 3.960 0.000 0.000 0.291 97 G HA3 0.496 4.456 3.960 0.000 0.000 0.291 97 G C -0.807 174.315 174.900 0.370 0.000 1.211 97 G CA -0.483 44.808 45.100 0.318 0.000 0.950 97 G HN 0.697 nan 8.290 nan 0.000 0.504 98 N N -1.045 117.902 118.700 0.413 0.000 2.369 98 N HA 0.383 5.123 4.740 0.000 0.000 0.287 98 N C -0.770 174.985 175.510 0.408 0.000 1.067 98 N CA -0.483 52.891 53.050 0.541 0.000 0.888 98 N CB 2.173 40.906 38.487 0.410 0.000 1.616 98 N HN 0.400 nan 8.380 nan 0.000 0.482 99 S N 0.900 116.870 115.700 0.451 0.000 2.584 99 S HA 0.245 4.715 4.470 0.000 0.000 0.273 99 S C 0.078 174.753 174.600 0.124 0.000 1.311 99 S CA -0.777 57.540 58.200 0.195 0.000 1.034 99 S CB 0.430 63.724 63.200 0.157 0.000 0.939 99 S HN 0.520 nan 8.310 nan 0.000 0.513 100 R N 0.785 121.208 120.500 -0.128 0.000 2.537 100 R HA 0.334 4.674 4.340 0.000 0.000 0.281 100 R C 1.030 177.232 176.300 -0.163 0.000 0.988 100 R CA 0.589 56.475 56.100 -0.357 0.000 1.077 100 R CB -0.594 29.049 30.300 -1.096 0.000 0.932 100 R HN 0.899 nan 8.270 nan 0.000 0.409 101 G N 2.339 111.206 108.800 0.113 0.000 2.279 101 G HA2 -0.342 3.618 3.960 0.000 0.000 0.223 101 G HA3 -0.342 3.618 3.960 0.000 0.000 0.223 101 G C 0.119 175.344 174.900 0.542 0.000 1.015 101 G CA 0.167 45.598 45.100 0.551 0.000 0.621 101 G HN 1.003 nan 8.290 nan 0.000 0.506 102 N N -0.119 118.790 118.700 0.349 0.000 2.327 102 N HA 0.382 5.122 4.740 0.000 0.000 0.257 102 N C 1.423 176.975 175.510 0.069 0.000 1.281 102 N CA 0.405 53.593 53.050 0.230 0.000 0.942 102 N CB 0.383 38.995 38.487 0.209 0.000 1.199 102 N HN -0.003 nan 8.380 nan 0.000 0.532 103 T N -0.687 113.745 114.554 -0.203 0.000 2.714 103 T HA -0.170 4.180 4.350 0.000 0.000 0.268 103 T C 0.328 174.585 174.700 -0.738 0.000 1.036 103 T CA 1.379 63.080 62.100 -0.665 0.000 1.148 103 T CB -0.278 67.713 68.868 -1.462 0.000 0.856 103 T HN 0.610 nan 8.240 nan 0.000 0.462 104 W N 0.102 121.469 121.300 0.112 0.000 2.966 104 W HA 0.695 5.355 4.660 0.000 0.000 0.406 104 W C 0.616 177.206 176.519 0.119 0.000 1.027 104 W CA -0.637 56.769 57.345 0.101 0.000 1.930 104 W CB -0.042 29.463 29.460 0.076 0.000 1.144 104 W HN 0.160 nan 8.180 nan 0.000 0.626 105 A N 0.956 123.925 122.820 0.247 0.000 3.045 105 A HA 0.337 4.657 4.320 0.000 0.000 0.244 105 A C 0.367 178.083 177.584 0.220 0.000 0.917 105 A CA -0.417 51.749 52.037 0.216 0.000 1.075 105 A CB -0.083 19.036 19.000 0.198 0.000 1.202 105 A HN 0.093 nan 8.150 nan 0.000 0.486 106 R N 0.668 121.308 120.500 0.234 0.000 3.135 106 R HA 0.393 4.733 4.340 0.000 0.000 0.343 106 R C -0.257 176.206 176.300 0.270 0.000 1.227 106 R CA -0.081 56.205 56.100 0.310 0.000 1.227 106 R CB -0.037 30.399 30.300 0.225 0.000 1.436 106 R HN 0.455 nan 8.270 nan 0.000 0.595 107 R N 0.950 121.665 120.500 0.359 0.000 2.515 107 R HA 0.236 4.577 4.340 0.000 0.000 0.278 107 R C -1.821 174.626 176.300 0.244 0.000 1.107 107 R CA -0.625 55.616 56.100 0.235 0.000 0.945 107 R CB 1.206 31.570 30.300 0.106 0.000 1.219 107 R HN 0.187 nan 8.270 nan 0.000 0.434 108 N N 4.291 123.146 118.700 0.258 0.000 2.362 108 N HA 0.286 5.026 4.740 0.000 0.000 0.299 108 N C 0.630 176.029 175.510 -0.185 0.000 1.170 108 N CA -0.458 52.540 53.050 -0.087 0.000 0.825 108 N CB 1.735 40.105 38.487 -0.195 0.000 1.299 108 N HN 0.601 nan 8.380 nan 0.000 0.502 109 L N 1.439 122.379 121.223 -0.471 0.000 2.072 109 L HA -0.057 4.283 4.340 0.000 0.000 0.205 109 L C 1.478 178.060 176.870 -0.479 0.000 1.079 109 L CA 1.105 55.599 54.840 -0.576 0.000 0.752 109 L CB -0.324 41.136 42.059 -0.998 0.000 0.906 109 L HN 0.624 nan 8.230 nan 0.000 0.436 110 Y N -2.530 117.680 120.300 -0.149 0.000 2.436 110 Y HA 0.080 4.630 4.550 0.000 0.000 0.288 110 Y C 0.384 175.987 175.900 -0.496 0.000 1.112 110 Y CA -0.621 57.268 58.100 -0.352 0.000 1.220 110 Y CB 0.082 38.244 38.460 -0.497 0.000 1.073 110 Y HN -0.059 nan 8.280 nan 0.000 0.552 111 Y N -0.560 119.795 120.300 0.091 0.000 2.587 111 Y HA 0.446 4.996 4.550 0.000 0.000 0.337 111 Y C 0.224 176.199 175.900 0.125 0.000 1.065 111 Y CA -1.884 56.302 58.100 0.144 0.000 1.126 111 Y CB 1.375 39.961 38.460 0.210 0.000 1.279 111 Y HN -0.344 nan 8.280 nan 0.000 0.489 112 S N 1.365 117.209 115.700 0.241 0.000 2.562 112 S HA 0.271 4.741 4.470 0.000 0.000 0.275 112 S C -1.967 172.537 174.600 -0.160 0.000 1.281 112 S CA -1.572 56.655 58.200 0.044 0.000 1.045 112 S CB 0.881 64.121 63.200 0.066 0.000 0.962 112 S HN 0.426 nan 8.310 nan 0.000 0.503 113 P HA -0.037 nan 4.420 nan 0.000 0.223 113 P C 0.176 177.435 177.300 -0.068 0.000 1.144 113 P CA 0.929 63.458 63.100 -0.951 0.000 0.783 113 P CB 0.084 31.446 31.700 -0.563 0.000 0.771 114 D N -1.350 119.081 120.400 0.051 0.000 2.340 114 D HA 0.012 4.652 4.640 0.000 0.000 0.220 114 D C 0.715 177.158 176.300 0.238 0.000 1.039 114 D CA 0.483 54.592 54.000 0.181 0.000 0.866 114 D CB -0.028 40.837 40.800 0.108 0.000 0.913 114 D HN 0.258 nan 8.370 nan 0.000 0.523 115 S N -0.517 115.346 115.700 0.270 0.000 2.610 115 S HA 0.239 4.709 4.470 0.000 0.000 0.273 115 S C 1.452 176.289 174.600 0.395 0.000 1.274 115 S CA -0.782 57.602 58.200 0.307 0.000 1.023 115 S CB 2.252 65.658 63.200 0.343 0.000 0.962 115 S HN -0.151 nan 8.310 nan 0.000 0.523 116 V N 1.922 122.019 119.914 0.306 0.000 2.453 116 V HA -0.098 4.022 4.120 0.000 0.000 0.247 116 V C 2.388 178.642 176.094 0.267 0.000 1.048 116 V CA 1.987 64.465 62.300 0.296 0.000 1.049 116 V CB -1.275 30.672 31.823 0.208 0.000 0.672 116 V HN 0.885 nan 8.190 nan 0.000 0.457 117 E N -0.054 120.247 120.200 0.167 0.000 2.153 117 E HA -0.209 4.141 4.350 0.000 0.000 0.194 117 E C 1.841 178.375 176.600 -0.110 0.000 0.988 117 E CA 1.247 57.612 56.400 -0.057 0.000 0.811 117 E CB -0.468 29.022 29.700 -0.350 0.000 0.746 117 E HN 0.621 nan 8.360 nan 0.000 0.466 118 F N -0.514 119.379 119.950 -0.095 0.000 2.126 118 F HA -0.159 4.368 4.527 0.000 0.000 0.299 118 F C 0.752 176.573 175.800 0.035 0.000 1.096 118 F CA 1.255 59.205 58.000 -0.084 0.000 1.255 118 F CB 0.035 38.926 39.000 -0.181 0.000 0.997 118 F HN 0.010 nan 8.300 nan 0.000 0.479 119 W N 0.376 121.885 121.300 0.349 0.000 3.269 119 W HA 0.471 5.131 4.660 0.001 0.000 0.413 119 W C 0.588 176.929 176.519 -0.296 0.000 1.057 119 W CA 0.070 57.412 57.345 -0.005 0.000 1.953 119 W CB -0.530 28.958 29.460 0.047 0.000 1.053 119 W HN -0.012 nan 8.180 nan 0.000 0.753 120 A N 1.633 124.502 122.820 0.083 0.000 3.168 120 A HA 0.515 4.836 4.320 0.000 0.000 0.260 120 A C -0.768 176.865 177.584 0.082 0.000 1.598 120 A CA -0.095 51.981 52.037 0.065 0.000 1.285 120 A CB -1.266 17.882 19.000 0.247 0.000 1.149 120 A HN 0.254 nan 8.150 nan 0.000 0.630 121 F N -1.437 118.417 119.950 -0.160 0.000 2.686 121 F HA 0.827 5.355 4.527 0.001 0.000 0.311 121 F C -0.226 175.341 175.800 -0.388 0.000 1.128 121 F CA -0.576 57.278 58.000 -0.245 0.000 0.946 121 F CB 0.800 39.650 39.000 -0.250 0.000 1.336 121 F HN 0.184 nan 8.300 nan 0.000 0.457 122 S N 0.420 116.083 115.700 -0.061 0.000 2.903 122 S HA 0.503 4.974 4.470 0.000 0.000 0.314 122 S C 0.282 174.867 174.600 -0.024 0.000 1.177 122 S CA -0.235 57.842 58.200 -0.206 0.000 0.859 122 S CB 0.497 63.343 63.200 -0.589 0.000 1.265 122 S HN 1.133 nan 8.310 nan 0.000 0.584 123 F N 0.515 120.422 119.950 -0.072 0.000 2.546 123 F HA 0.221 4.748 4.527 0.000 0.000 0.298 123 F C 1.351 177.122 175.800 -0.048 0.000 1.120 123 F CA 0.467 58.419 58.000 -0.080 0.000 1.456 123 F CB -0.951 37.930 39.000 -0.197 0.000 1.088 123 F HN 0.333 nan 8.300 nan 0.000 0.572 124 D N 1.545 121.783 120.400 -0.270 0.000 2.084 124 D HA -0.162 4.479 4.640 0.000 0.000 0.194 124 D C 1.916 178.222 176.300 0.011 0.000 0.990 124 D CA 1.796 55.774 54.000 -0.037 0.000 0.826 124 D CB -0.305 40.528 40.800 0.054 0.000 0.971 124 D HN 0.369 nan 8.370 nan 0.000 0.453 125 E N -0.034 120.195 120.200 0.048 0.000 2.204 125 E HA -0.042 4.308 4.350 0.000 0.000 0.194 125 E C 2.120 178.745 176.600 0.040 0.000 0.989 125 E CA 0.435 56.904 56.400 0.114 0.000 0.824 125 E CB -0.165 29.659 29.700 0.207 0.000 0.756 125 E HN 0.320 nan 8.360 nan 0.000 0.477 126 M N -0.344 119.257 119.600 0.001 0.000 2.175 126 M HA -0.074 4.406 4.480 0.000 0.000 0.264 126 M C 2.158 178.456 176.300 -0.003 0.000 1.063 126 M CA 1.434 56.731 55.300 -0.005 0.000 1.119 126 M CB -0.058 32.569 32.600 0.045 0.000 1.377 126 M HN 0.200 nan 8.290 nan 0.000 0.415 127 A N 0.108 122.914 122.820 -0.022 0.000 1.872 127 A HA -0.147 4.173 4.320 0.000 0.000 0.214 127 A C 2.101 179.610 177.584 -0.125 0.000 1.187 127 A CA 1.582 53.568 52.037 -0.086 0.000 0.614 127 A CB -0.506 18.432 19.000 -0.103 0.000 0.826 127 A HN 0.395 nan 8.150 nan 0.000 0.442 128 K N -2.230 118.052 120.400 -0.198 0.000 2.217 128 K HA -0.086 4.234 4.320 0.000 0.000 0.202 128 K C 1.256 177.553 176.600 -0.504 0.000 1.051 128 K CA 1.515 57.555 56.287 -0.412 0.000 0.952 128 K CB -0.106 32.005 32.500 -0.650 0.000 0.736 128 K HN 0.687 nan 8.250 nan 0.000 0.453 129 Y N -1.209 119.103 120.300 0.020 0.000 2.736 129 Y HA 0.092 4.642 4.550 0.000 0.000 0.272 129 Y C 1.714 177.615 175.900 0.003 0.000 1.118 129 Y CA -0.454 57.657 58.100 0.019 0.000 1.248 129 Y CB 0.102 38.578 38.460 0.027 0.000 1.437 129 Y HN -0.039 nan 8.280 nan 0.000 0.481 130 D N 1.130 121.608 120.400 0.131 0.000 2.106 130 D HA -0.184 4.457 4.640 0.000 0.000 0.191 130 D C 2.079 178.421 176.300 0.070 0.000 0.997 130 D CA 1.602 55.646 54.000 0.074 0.000 0.834 130 D CB -0.353 40.468 40.800 0.034 0.000 0.956 130 D HN 0.161 nan 8.370 nan 0.000 0.448 131 L N 0.239 121.495 121.223 0.054 0.000 1.961 131 L HA -0.138 4.202 4.340 0.000 0.000 0.210 131 L C -0.488 176.385 176.870 0.005 0.000 1.072 131 L CA 1.406 56.271 54.840 0.041 0.000 0.749 131 L CB -1.468 40.599 42.059 0.014 0.000 0.889 131 L HN 0.080 nan 8.230 nan 0.000 0.432 132 P HA -0.258 nan 4.420 nan 0.000 0.215 132 P C 1.436 178.747 177.300 0.018 0.000 1.163 132 P CA 2.184 65.298 63.100 0.023 0.000 0.894 132 P CB -0.077 31.650 31.700 0.045 0.000 0.791 133 A N -1.276 121.575 122.820 0.053 0.000 1.883 133 A HA -0.223 4.097 4.320 0.000 0.000 0.217 133 A C 2.269 179.869 177.584 0.026 0.000 1.186 133 A CA 2.736 54.807 52.037 0.057 0.000 0.624 133 A CB -1.899 17.149 19.000 0.079 0.000 0.822 133 A HN 0.192 nan 8.150 nan 0.000 0.444 134 T N 0.230 114.771 114.554 -0.021 0.000 2.737 134 T HA -0.056 4.294 4.350 0.000 0.000 0.265 134 T C 1.836 176.407 174.700 -0.215 0.000 1.038 134 T CA 1.502 63.548 62.100 -0.091 0.000 1.144 134 T CB -0.407 68.400 68.868 -0.100 0.000 0.866 134 T HN 0.421 nan 8.240 nan 0.000 0.434 135 I N 1.324 121.717 120.570 -0.295 0.000 2.179 135 I HA -0.169 4.001 4.170 0.000 0.000 0.242 135 I C 2.307 178.285 176.117 -0.231 0.000 1.088 135 I CA 1.222 62.312 61.300 -0.350 0.000 1.357 135 I CB -0.443 37.408 38.000 -0.249 0.000 1.051 135 I HN 0.108 nan 8.210 nan 0.000 0.409 136 D N 0.729 121.056 120.400 -0.123 0.000 2.123 136 D HA -0.232 4.409 4.640 0.000 0.000 0.196 136 D C 1.897 178.133 176.300 -0.107 0.000 0.992 136 D CA 1.323 55.267 54.000 -0.093 0.000 0.833 136 D CB -0.380 40.404 40.800 -0.027 0.000 0.954 136 D HN 0.278 nan 8.370 nan 0.000 0.455 137 F N 1.092 120.917 119.950 -0.208 0.000 2.069 137 F HA -0.165 4.363 4.527 0.001 0.000 0.298 137 F C 2.144 177.713 175.800 -0.386 0.000 1.113 137 F CA 1.354 59.219 58.000 -0.225 0.000 1.214 137 F CB -0.288 38.610 39.000 -0.170 0.000 0.978 137 F HN -0.102 nan 8.300 nan 0.000 0.474 138 I N 0.259 120.590 120.570 -0.399 0.000 2.163 138 I HA -0.348 3.822 4.170 0.000 0.000 0.243 138 I C 2.361 178.061 176.117 -0.695 0.000 1.085 138 I CA 1.467 62.217 61.300 -0.917 0.000 1.347 138 I CB -0.627 36.690 38.000 -1.139 0.000 1.044 138 I HN 0.232 nan 8.210 nan 0.000 0.408 139 L N 0.435 121.384 121.223 -0.457 0.000 2.141 139 L HA -0.191 4.149 4.340 0.000 0.000 0.209 139 L C 2.598 179.302 176.870 -0.277 0.000 1.094 139 L CA 1.213 55.864 54.840 -0.315 0.000 0.763 139 L CB -0.570 41.351 42.059 -0.230 0.000 0.908 139 L HN 0.252 nan 8.230 nan 0.000 0.437 140 K N 0.764 120.978 120.400 -0.310 0.000 2.155 140 K HA -0.217 4.103 4.320 0.000 0.000 0.203 140 K C 2.159 178.574 176.600 -0.308 0.000 1.052 140 K CA 1.202 57.329 56.287 -0.266 0.000 0.948 140 K CB 0.222 32.572 32.500 -0.250 0.000 0.728 140 K HN 0.004 nan 8.250 nan 0.000 0.448 141 K N 0.330 120.450 120.400 -0.466 0.000 1.991 141 K HA -0.079 4.242 4.320 0.000 0.000 0.207 141 K C 2.001 178.479 176.600 -0.202 0.000 1.045 141 K CA 2.176 58.215 56.287 -0.413 0.000 0.937 141 K CB -0.385 31.727 32.500 -0.647 0.000 0.720 141 K HN 0.272 nan 8.250 nan 0.000 0.438 142 T N -3.253 111.185 114.554 -0.193 0.000 2.904 142 T HA 0.087 4.437 4.350 0.000 0.000 0.267 142 T C 1.550 176.215 174.700 -0.058 0.000 1.059 142 T CA 0.992 63.059 62.100 -0.054 0.000 1.137 142 T CB -0.419 68.433 68.868 -0.027 0.000 0.879 142 T HN 0.437 nan 8.240 nan 0.000 0.467 143 G N 0.675 109.412 108.800 -0.106 0.000 2.157 143 G HA2 -0.210 3.750 3.960 0.000 0.000 0.248 143 G HA3 -0.210 3.750 3.960 0.000 0.000 0.248 143 G C -0.022 174.837 174.900 -0.069 0.000 0.979 143 G CA -0.004 45.048 45.100 -0.080 0.000 0.650 143 G HN 0.644 nan 8.290 nan 0.000 0.529 144 Q N 0.140 119.893 119.800 -0.079 0.000 2.368 144 Q HA 0.299 4.639 4.340 0.000 0.000 0.237 144 Q C 0.798 176.747 176.000 -0.085 0.000 0.987 144 Q CA -0.151 55.613 55.803 -0.066 0.000 0.896 144 Q CB 0.822 29.526 28.738 -0.057 0.000 1.241 144 Q HN 0.309 nan 8.270 nan 0.000 0.485 145 D N 0.568 120.925 120.400 -0.073 0.000 2.240 145 D HA 0.046 4.686 4.640 0.000 0.000 0.206 145 D C -0.071 176.171 176.300 -0.097 0.000 0.963 145 D CA 1.117 55.070 54.000 -0.078 0.000 0.863 145 D CB 0.738 41.503 40.800 -0.060 0.000 0.973 145 D HN 0.321 nan 8.370 nan 0.000 0.501 146 K N -0.224 120.113 120.400 -0.105 0.000 2.495 146 K HA 0.543 4.864 4.320 0.000 0.000 0.268 146 K C -1.132 175.382 176.600 -0.144 0.000 1.008 146 K CA -0.859 55.349 56.287 -0.133 0.000 0.882 146 K CB 2.514 34.932 32.500 -0.137 0.000 1.443 146 K HN -0.168 nan 8.250 nan 0.000 0.447 147 L N -2.447 118.682 121.223 -0.156 0.000 2.403 147 L HA 0.556 4.896 4.340 0.000 0.000 0.253 147 L C -0.886 175.916 176.870 -0.114 0.000 1.045 147 L CA -0.786 53.986 54.840 -0.113 0.000 0.845 147 L CB 0.917 42.952 42.059 -0.041 0.000 1.447 147 L HN 0.464 nan 8.230 nan 0.000 0.411 148 H N 0.638 119.800 119.070 0.154 0.000 2.594 148 H HA 0.310 4.866 4.556 0.000 0.000 0.304 148 H C -1.539 173.932 175.328 0.238 0.000 1.068 148 H CA -0.044 56.136 56.048 0.219 0.000 1.308 148 H CB 1.073 30.909 29.762 0.124 0.000 1.409 148 H HN 0.725 nan 8.280 nan 0.000 0.460 149 Y N 3.783 124.263 120.300 0.299 0.000 2.341 149 Y HA 0.313 4.863 4.550 0.000 0.000 0.340 149 Y C -0.783 175.285 175.900 0.280 0.000 0.997 149 Y CA -0.502 57.732 58.100 0.223 0.000 1.149 149 Y CB 0.668 39.177 38.460 0.082 0.000 1.171 149 Y HN 0.267 nan 8.280 nan 0.000 0.494 150 V N 6.145 125.903 119.914 -0.261 0.000 2.487 150 V HA 0.760 4.880 4.120 0.000 0.000 0.298 150 V C 0.145 175.984 176.094 -0.424 0.000 1.028 150 V CA -0.438 61.768 62.300 -0.157 0.000 0.860 150 V CB 1.295 32.862 31.823 -0.427 0.000 0.991 150 V HN 0.961 nan 8.190 nan 0.000 0.427 151 G N 1.811 110.656 108.800 0.075 0.000 2.605 151 G HA2 0.649 4.610 3.960 0.000 0.000 0.296 151 G HA3 0.649 4.610 3.960 0.000 0.000 0.296 151 G C -1.632 173.508 174.900 0.400 0.000 1.304 151 G CA -0.502 44.700 45.100 0.170 0.000 0.941 151 G HN 0.790 nan 8.290 nan 0.000 0.475 152 H N 0.516 119.750 119.070 0.274 0.000 2.689 152 H HA 0.510 5.066 4.556 0.000 0.000 0.346 152 H C 0.477 175.852 175.328 0.079 0.000 1.037 152 H CA 0.274 56.415 56.048 0.155 0.000 1.234 152 H CB 1.794 31.596 29.762 0.066 0.000 1.572 152 H HN 0.796 nan 8.280 nan 0.000 0.524 153 S N 2.463 118.004 115.700 -0.266 0.000 4.116 153 S HA -0.376 4.094 4.470 0.000 0.000 0.623 153 S C 1.677 176.215 174.600 -0.103 0.000 1.933 153 S CA 1.708 59.764 58.200 -0.240 0.000 4.224 153 S CB -1.276 61.664 63.200 -0.432 0.000 0.208 153 S HN 0.919 nan 8.310 nan 0.000 0.527 154 Q N 1.176 120.908 119.800 -0.114 0.000 2.297 154 Q HA -0.060 4.280 4.340 0.000 0.000 0.208 154 Q C 1.972 177.985 176.000 0.022 0.000 0.981 154 Q CA 1.808 57.629 55.803 0.030 0.000 0.876 154 Q CB -0.990 27.816 28.738 0.113 0.000 0.921 154 Q HN 0.761 nan 8.270 nan 0.000 0.446 155 G N -0.030 108.777 108.800 0.012 0.000 2.448 155 G HA2 -0.273 3.688 3.960 0.000 0.000 0.219 155 G HA3 -0.273 3.688 3.960 0.000 0.000 0.219 155 G C 1.421 176.400 174.900 0.131 0.000 1.127 155 G CA 1.322 46.459 45.100 0.062 0.000 0.766 155 G HN 0.573 nan 8.290 nan 0.000 0.552 156 T N -2.677 111.926 114.554 0.082 0.000 3.031 156 T HA -0.009 4.341 4.350 0.000 0.000 0.254 156 T C 2.314 176.826 174.700 -0.314 0.000 1.060 156 T CA 1.585 63.670 62.100 -0.025 0.000 1.135 156 T CB -0.467 68.323 68.868 -0.130 0.000 0.896 156 T HN 0.074 nan 8.240 nan 0.000 0.472 157 T N 3.771 118.305 114.554 -0.033 0.000 2.665 157 T HA -0.059 4.292 4.350 0.000 0.000 0.268 157 T C 1.923 176.632 174.700 0.015 0.000 1.035 157 T CA 1.874 64.022 62.100 0.080 0.000 1.151 157 T CB -0.642 68.193 68.868 -0.055 0.000 0.862 157 T HN 0.733 nan 8.240 nan 0.000 0.438 158 I N -0.256 120.280 120.570 -0.056 0.000 2.676 158 I HA 0.137 4.308 4.170 0.000 0.000 0.259 158 I C 2.502 178.409 176.117 -0.350 0.000 1.194 158 I CA 1.232 62.475 61.300 -0.096 0.000 1.473 158 I CB -0.815 37.172 38.000 -0.022 0.000 1.096 158 I HN 0.189 nan 8.210 nan 0.000 0.443 159 G N 1.075 109.566 108.800 -0.515 0.000 2.408 159 G HA2 -0.060 3.900 3.960 0.000 0.000 0.215 159 G HA3 -0.060 3.900 3.960 0.000 0.000 0.215 159 G C 1.437 175.822 174.900 -0.858 0.000 1.156 159 G CA 0.307 44.621 45.100 -1.310 0.000 0.793 159 G HN 0.436 nan 8.290 nan 0.000 0.535 160 F N 0.691 120.612 119.950 -0.049 0.000 2.113 160 F HA 0.035 4.562 4.527 0.000 0.000 0.297 160 F C 2.615 178.431 175.800 0.027 0.000 1.103 160 F CA 0.490 58.565 58.000 0.125 0.000 1.248 160 F CB -0.158 38.932 39.000 0.150 0.000 0.999 160 F HN 0.040 nan 8.300 nan 0.000 0.475 161 I N 0.094 120.720 120.570 0.093 0.000 2.113 161 I HA -0.336 3.834 4.170 0.000 0.000 0.238 161 I C 2.721 178.762 176.117 -0.128 0.000 1.070 161 I CA 1.257 62.439 61.300 -0.197 0.000 1.332 161 I CB -0.798 36.922 38.000 -0.467 0.000 1.044 161 I HN 0.122 nan 8.210 nan 0.000 0.402 162 A N 1.197 123.874 122.820 -0.238 0.000 1.841 162 A HA -0.209 4.111 4.320 0.000 0.000 0.216 162 A C 2.183 179.797 177.584 0.050 0.000 1.199 162 A CA 1.565 53.501 52.037 -0.168 0.000 0.621 162 A CB -1.398 17.406 19.000 -0.326 0.000 0.835 162 A HN 0.436 nan 8.150 nan 0.000 0.445 163 F N 0.910 120.828 119.950 -0.053 0.000 2.529 163 F HA -0.142 4.385 4.527 0.000 0.000 0.297 163 F C 2.292 178.142 175.800 0.084 0.000 1.114 163 F CA 0.637 58.631 58.000 -0.009 0.000 1.467 163 F CB -0.095 38.886 39.000 -0.032 0.000 1.096 163 F HN 0.413 nan 8.300 nan 0.000 0.586 164 S N -1.764 114.088 115.700 0.253 0.000 2.540 164 S HA 0.014 4.484 4.470 0.000 0.000 0.222 164 S C 1.206 175.910 174.600 0.173 0.000 1.008 164 S CA 0.381 58.716 58.200 0.225 0.000 0.939 164 S CB -0.144 63.194 63.200 0.230 0.000 0.865 164 S HN 0.297 nan 8.310 nan 0.000 0.499 165 T N -2.005 112.634 114.554 0.141 0.000 3.016 165 T HA 0.326 4.676 4.350 0.000 0.000 0.271 165 T C 0.246 175.000 174.700 0.090 0.000 0.968 165 T CA -0.329 61.840 62.100 0.114 0.000 0.891 165 T CB -0.169 68.769 68.868 0.117 0.000 1.149 165 T HN 0.238 nan 8.240 nan 0.000 0.524 166 N N 2.605 121.365 118.700 0.100 0.000 2.904 166 N HA 0.291 5.031 4.740 0.000 0.000 0.257 166 N C -1.912 173.648 175.510 0.083 0.000 1.363 166 N CA -2.102 50.996 53.050 0.081 0.000 0.856 166 N CB 1.802 40.336 38.487 0.079 0.000 1.166 166 N HN 0.076 nan 8.380 nan 0.000 0.499 167 P HA -0.233 nan 4.420 nan 0.000 0.217 167 P C 1.227 178.538 177.300 0.018 0.000 1.151 167 P CA 1.254 64.382 63.100 0.047 0.000 0.849 167 P CB 0.672 32.392 31.700 0.033 0.000 0.787 168 K N -0.554 119.854 120.400 0.014 0.000 2.025 168 K HA -0.145 4.175 4.320 0.000 0.000 0.207 168 K C 2.278 178.864 176.600 -0.024 0.000 1.049 168 K CA 0.983 57.266 56.287 -0.006 0.000 0.933 168 K CB -0.608 31.892 32.500 -0.001 0.000 0.714 168 K HN -0.037 nan 8.250 nan 0.000 0.438 169 L N 1.232 122.453 121.223 -0.003 0.000 2.017 169 L HA -0.081 4.260 4.340 0.000 0.000 0.208 169 L C 2.257 179.061 176.870 -0.110 0.000 1.073 169 L CA 2.133 56.961 54.840 -0.020 0.000 0.745 169 L CB -0.864 41.234 42.059 0.064 0.000 0.894 169 L HN 0.248 nan 8.230 nan 0.000 0.432 170 A N -0.553 122.225 122.820 -0.070 0.000 1.927 170 A HA -0.331 3.989 4.320 0.000 0.000 0.220 170 A C 2.433 179.882 177.584 -0.224 0.000 1.185 170 A CA 2.190 54.103 52.037 -0.205 0.000 0.639 170 A CB -0.779 18.222 19.000 0.002 0.000 0.820 170 A HN 0.525 nan 8.150 nan 0.000 0.451 171 K N -0.365 119.962 120.400 -0.121 0.000 2.515 171 K HA -0.059 4.261 4.320 0.000 0.000 0.196 171 K C 1.210 177.732 176.600 -0.129 0.000 1.038 171 K CA 0.760 56.986 56.287 -0.102 0.000 0.967 171 K CB -0.067 32.395 32.500 -0.063 0.000 0.780 171 K HN 0.531 nan 8.250 nan 0.000 0.483 172 R N 0.256 120.650 120.500 -0.177 0.000 2.432 172 R HA 0.191 4.531 4.340 0.000 0.000 0.260 172 R C -0.382 175.784 176.300 -0.224 0.000 0.935 172 R CA -0.201 55.795 56.100 -0.173 0.000 1.080 172 R CB 0.625 30.834 30.300 -0.152 0.000 1.155 172 R HN 0.032 nan 8.270 nan 0.000 0.531 173 I N 1.795 122.181 120.570 -0.306 0.000 2.307 173 I HA 0.139 4.309 4.170 0.000 0.000 0.289 173 I C 1.066 177.072 176.117 -0.185 0.000 1.021 173 I CA -0.534 60.568 61.300 -0.330 0.000 1.224 173 I CB 1.574 39.153 38.000 -0.703 0.000 1.376 173 I HN -0.127 nan 8.210 nan 0.000 0.470 174 K N 4.586 124.899 120.400 -0.144 0.000 1.965 174 K HA -0.023 4.297 4.320 0.000 0.000 0.214 174 K C 0.330 176.964 176.600 0.056 0.000 1.046 174 K CA 1.665 57.896 56.287 -0.093 0.000 0.944 174 K CB 0.098 32.395 32.500 -0.338 0.000 0.726 174 K HN 0.629 nan 8.250 nan 0.000 0.441 175 T N -0.576 114.105 114.554 0.211 0.000 2.912 175 T HA 0.328 4.679 4.350 0.000 0.000 0.299 175 T C -1.504 173.314 174.700 0.197 0.000 1.052 175 T CA -0.638 61.552 62.100 0.149 0.000 0.996 175 T CB 1.050 69.944 68.868 0.042 0.000 1.070 175 T HN 0.156 nan 8.240 nan 0.000 0.465 176 F N 3.397 123.307 119.950 -0.068 0.000 2.391 176 F HA 0.494 5.022 4.527 0.001 0.000 0.359 176 F C -1.131 174.649 175.800 -0.033 0.000 1.122 176 F CA -1.000 57.073 58.000 0.121 0.000 1.120 176 F CB 0.469 39.565 39.000 0.160 0.000 1.142 176 F HN 0.571 nan 8.300 nan 0.000 0.483 177 Y N 5.270 126.035 120.300 0.775 0.000 2.434 177 Y HA 0.493 5.043 4.550 0.000 0.000 0.341 177 Y C 0.172 176.397 175.900 0.542 0.000 0.965 177 Y CA -0.807 57.635 58.100 0.570 0.000 1.205 177 Y CB 1.200 39.865 38.460 0.341 0.000 1.121 177 Y HN 0.602 nan 8.280 nan 0.000 0.507 178 A N 5.751 128.837 122.820 0.443 0.000 2.256 178 A HA 0.695 5.015 4.320 0.000 0.000 0.317 178 A C -0.829 176.927 177.584 0.287 0.000 1.318 178 A CA -0.676 51.517 52.037 0.259 0.000 0.894 178 A CB 0.087 19.000 19.000 -0.144 0.000 1.165 178 A HN 0.804 nan 8.150 nan 0.000 0.525 179 L N 2.216 123.563 121.223 0.206 0.000 2.272 179 L HA 0.568 4.909 4.340 0.000 0.000 0.289 179 L C 1.022 177.763 176.870 -0.215 0.000 1.032 179 L CA -0.209 54.577 54.840 -0.090 0.000 0.810 179 L CB 1.415 43.486 42.059 0.021 0.000 1.205 179 L HN 1.109 nan 8.230 nan 0.000 0.422 180 A N 3.570 126.053 122.820 -0.562 0.000 2.610 180 A HA -0.110 4.210 4.320 0.000 0.000 0.299 180 A C -2.094 175.488 177.584 -0.004 0.000 1.487 180 A CA -0.499 51.409 52.037 -0.214 0.000 0.743 180 A CB -1.863 17.085 19.000 -0.087 0.000 1.070 180 A HN 0.546 nan 8.150 nan 0.000 0.439 181 P HA 0.319 nan 4.420 nan 0.000 0.266 181 P C -0.313 177.049 177.300 0.103 0.000 1.195 181 P CA 0.368 63.551 63.100 0.139 0.000 0.768 181 P CB 1.222 33.036 31.700 0.191 0.000 0.838 182 V N 2.912 122.923 119.914 0.161 0.000 2.447 182 V HA 0.397 4.517 4.120 0.000 0.000 0.292 182 V C 0.901 176.976 176.094 -0.032 0.000 1.021 182 V CA -0.126 62.182 62.300 0.014 0.000 0.850 182 V CB 1.038 32.806 31.823 -0.091 0.000 1.005 182 V HN 0.714 nan 8.190 nan 0.000 0.426 183 A N 3.881 126.521 122.820 -0.301 0.000 1.984 183 A HA 0.496 4.816 4.320 0.000 0.000 0.203 183 A C 1.001 178.283 177.584 -0.504 0.000 1.292 183 A CA 1.024 52.563 52.037 -0.830 0.000 0.782 183 A CB 0.428 18.785 19.000 -1.072 0.000 0.924 183 A HN 0.791 nan 8.150 nan 0.000 0.475 184 T N -2.632 111.802 114.554 -0.200 0.000 2.901 184 T HA 0.550 4.900 4.350 0.000 0.000 0.293 184 T C -0.572 174.124 174.700 -0.007 0.000 1.084 184 T CA 0.041 62.131 62.100 -0.017 0.000 1.008 184 T CB 1.604 70.456 68.868 -0.026 0.000 1.170 184 T HN 0.939 nan 8.240 nan 0.000 0.509 185 V N -0.571 119.355 119.914 0.018 0.000 2.656 185 V HA 0.448 4.568 4.120 0.000 0.000 0.312 185 V C 0.694 176.730 176.094 -0.097 0.000 1.181 185 V CA -0.588 61.690 62.300 -0.037 0.000 1.250 185 V CB -0.538 31.266 31.823 -0.032 0.000 1.468 185 V HN 1.080 nan 8.190 nan 0.000 0.651 186 K N -0.418 119.835 120.400 -0.245 0.000 2.404 186 K HA 0.262 4.582 4.320 0.000 0.000 0.194 186 K C 0.230 176.456 176.600 -0.623 0.000 1.023 186 K CA 0.284 56.299 56.287 -0.454 0.000 1.094 186 K CB -0.008 32.105 32.500 -0.644 0.000 0.841 186 K HN 0.599 nan 8.250 nan 0.000 0.523 187 Y N 1.928 122.188 120.300 -0.067 0.000 2.738 187 Y HA 0.102 4.653 4.550 0.000 0.000 0.249 187 Y C 0.177 176.078 175.900 0.002 0.000 1.153 187 Y CA -1.002 57.078 58.100 -0.032 0.000 1.165 187 Y CB 0.747 39.167 38.460 -0.066 0.000 1.235 187 Y HN 0.052 nan 8.280 nan 0.000 0.559 188 T N -1.909 112.691 114.554 0.077 0.000 2.855 188 T HA 0.038 4.388 4.350 0.000 0.000 0.314 188 T C 0.821 175.562 174.700 0.068 0.000 1.077 188 T CA -0.106 62.018 62.100 0.039 0.000 1.095 188 T CB 1.141 69.988 68.868 -0.036 0.000 0.987 188 T HN 0.230 nan 8.240 nan 0.000 0.546 189 E N 0.042 120.278 120.200 0.060 0.000 2.511 189 E HA 0.113 4.463 4.350 0.000 0.000 0.209 189 E C 0.852 177.494 176.600 0.070 0.000 0.986 189 E CA -0.001 56.445 56.400 0.077 0.000 0.974 189 E CB 0.524 30.280 29.700 0.093 0.000 1.030 189 E HN 0.763 nan 8.360 nan 0.000 0.490 190 T N 0.989 115.568 114.554 0.041 0.000 2.919 190 T HA 0.095 4.445 4.350 0.000 0.000 0.302 190 T C 1.466 176.196 174.700 0.050 0.000 1.031 190 T CA -0.470 61.655 62.100 0.042 0.000 1.127 190 T CB 0.406 69.270 68.868 -0.007 0.000 0.952 190 T HN -0.183 nan 8.240 nan 0.000 0.540 191 L N 6.002 127.267 121.223 0.070 0.000 2.129 191 L HA -0.105 4.235 4.340 0.000 0.000 0.212 191 L C 2.230 179.136 176.870 0.061 0.000 1.087 191 L CA 1.295 56.178 54.840 0.071 0.000 0.757 191 L CB -0.836 41.272 42.059 0.082 0.000 0.896 191 L HN 0.695 nan 8.230 nan 0.000 0.434 192 I N -0.131 120.467 120.570 0.048 0.000 3.164 192 I HA -0.168 4.002 4.170 0.000 0.000 0.278 192 I C 1.872 178.022 176.117 0.054 0.000 1.320 192 I CA 0.492 61.822 61.300 0.049 0.000 1.422 192 I CB -1.618 36.394 38.000 0.020 0.000 1.066 192 I HN 0.370 nan 8.210 nan 0.000 0.503 193 N N 2.398 121.126 118.700 0.046 0.000 2.005 193 N HA -0.208 4.533 4.740 0.000 0.000 0.199 193 N C 1.722 177.274 175.510 0.071 0.000 1.054 193 N CA 1.498 54.575 53.050 0.046 0.000 0.864 193 N CB -0.218 38.298 38.487 0.048 0.000 1.063 193 N HN 0.279 nan 8.380 nan 0.000 0.428 194 K N 1.442 121.889 120.400 0.078 0.000 2.127 194 K HA -0.135 4.185 4.320 0.000 0.000 0.208 194 K C 1.889 178.565 176.600 0.126 0.000 1.047 194 K CA 0.430 56.771 56.287 0.091 0.000 0.927 194 K CB -0.976 31.572 32.500 0.080 0.000 0.716 194 K HN 0.302 nan 8.250 nan 0.000 0.450 195 L N 0.465 121.776 121.223 0.146 0.000 2.265 195 L HA -0.094 4.246 4.340 0.000 0.000 0.215 195 L C 1.582 178.632 176.870 0.300 0.000 1.117 195 L CA 1.434 56.405 54.840 0.218 0.000 0.782 195 L CB -0.253 41.943 42.059 0.228 0.000 0.914 195 L HN 0.150 nan 8.230 nan 0.000 0.441 196 M N -1.075 118.650 119.600 0.208 0.000 2.509 196 M HA -0.007 4.473 4.480 0.000 0.000 0.250 196 M C 1.694 178.071 176.300 0.128 0.000 1.132 196 M CA 0.631 56.032 55.300 0.168 0.000 1.080 196 M CB -0.459 32.197 32.600 0.093 0.000 1.408 196 M HN 0.197 nan 8.290 nan 0.000 0.484 197 L N -0.003 121.295 121.223 0.126 0.000 2.567 197 L HA 0.090 4.431 4.340 0.000 0.000 0.225 197 L C 1.019 177.963 176.870 0.123 0.000 1.119 197 L CA 0.133 55.033 54.840 0.100 0.000 0.871 197 L CB -0.868 41.238 42.059 0.079 0.000 1.036 197 L HN 0.056 nan 8.230 nan 0.000 0.459 198 V N -2.248 117.770 119.914 0.174 0.000 2.872 198 V HA 0.233 4.353 4.120 0.000 0.000 0.307 198 V C -2.097 174.117 176.094 0.199 0.000 1.072 198 V CA -1.755 60.659 62.300 0.190 0.000 1.148 198 V CB -0.368 31.597 31.823 0.237 0.000 0.954 198 V HN 0.027 nan 8.190 nan 0.000 0.490 199 P HA 0.113 nan 4.420 nan 0.000 0.265 199 P C 1.098 178.542 177.300 0.240 0.000 1.193 199 P CA 0.726 63.941 63.100 0.192 0.000 0.765 199 P CB 0.811 32.637 31.700 0.211 0.000 0.823 200 S N 3.587 119.398 115.700 0.185 0.000 2.389 200 S HA -0.319 4.151 4.470 0.000 0.000 0.231 200 S C 1.778 176.526 174.600 0.246 0.000 1.052 200 S CA 1.535 59.843 58.200 0.180 0.000 1.053 200 S CB -1.761 61.498 63.200 0.098 0.000 0.886 200 S HN 0.511 nan 8.310 nan 0.000 0.456 201 F N 2.279 122.301 119.950 0.120 0.000 2.043 201 F HA -0.135 4.392 4.527 0.000 0.000 0.297 201 F C 2.240 178.116 175.800 0.128 0.000 1.118 201 F CA 1.927 59.992 58.000 0.108 0.000 1.202 201 F CB -0.542 38.501 39.000 0.071 0.000 0.965 201 F HN 0.237 nan 8.300 nan 0.000 0.482 202 L N -0.881 120.351 121.223 0.016 0.000 2.083 202 L HA -0.224 4.116 4.340 0.000 0.000 0.209 202 L C 2.476 179.308 176.870 -0.064 0.000 1.083 202 L CA 1.529 56.312 54.840 -0.096 0.000 0.752 202 L CB -0.630 41.514 42.059 0.141 0.000 0.899 202 L HN 0.328 nan 8.230 nan 0.000 0.433 203 F N 0.934 120.882 119.950 -0.003 0.000 2.095 203 F HA -0.301 4.226 4.527 0.000 0.000 0.298 203 F C 2.467 178.334 175.800 0.112 0.000 1.104 203 F CA 1.842 59.915 58.000 0.121 0.000 1.232 203 F CB -0.029 39.075 39.000 0.174 0.000 0.987 203 F HN -0.041 nan 8.300 nan 0.000 0.475 204 K N -0.009 120.526 120.400 0.224 0.000 2.217 204 K HA -0.117 4.203 4.320 0.000 0.000 0.202 204 K C 2.129 178.682 176.600 -0.079 0.000 1.051 204 K CA 1.145 57.504 56.287 0.120 0.000 0.952 204 K CB -0.421 32.131 32.500 0.086 0.000 0.736 204 K HN 0.385 nan 8.250 nan 0.000 0.453 205 L N 1.245 122.314 121.223 -0.257 0.000 2.093 205 L HA -0.127 4.213 4.340 0.000 0.000 0.208 205 L C 2.072 178.791 176.870 -0.252 0.000 1.085 205 L CA 1.051 55.704 54.840 -0.311 0.000 0.755 205 L CB -0.012 41.753 42.059 -0.491 0.000 0.904 205 L HN 0.136 nan 8.230 nan 0.000 0.435 206 I N -1.419 118.953 120.570 -0.329 0.000 2.206 206 I HA -0.244 3.926 4.170 0.000 0.000 0.239 206 I C 2.017 177.816 176.117 -0.530 0.000 1.078 206 I CA 1.341 62.331 61.300 -0.515 0.000 1.367 206 I CB -0.283 37.206 38.000 -0.852 0.000 1.078 206 I HN 0.104 nan 8.210 nan 0.000 0.413 207 F N 0.251 120.102 119.950 -0.166 0.000 2.220 207 F HA 0.275 4.802 4.527 0.000 0.000 0.290 207 F C 1.524 177.313 175.800 -0.017 0.000 1.080 207 F CA 0.893 58.858 58.000 -0.058 0.000 1.318 207 F CB -0.368 38.657 39.000 0.042 0.000 1.063 207 F HN 0.215 nan 8.300 nan 0.000 0.498 208 G N 0.558 109.463 108.800 0.175 0.000 2.255 208 G HA2 -0.129 3.831 3.960 0.000 0.000 0.216 208 G HA3 -0.129 3.831 3.960 0.000 0.000 0.216 208 G C -0.570 174.404 174.900 0.124 0.000 1.307 208 G CA -0.052 45.109 45.100 0.101 0.000 1.162 208 G HN 0.214 nan 8.290 nan 0.000 0.494 209 N N -0.190 118.562 118.700 0.086 0.000 2.116 209 N HA 0.191 4.931 4.740 0.000 0.000 0.230 209 N C 0.468 176.020 175.510 0.071 0.000 1.326 209 N CA 0.239 53.344 53.050 0.091 0.000 0.867 209 N CB 1.039 39.589 38.487 0.105 0.000 1.174 209 N HN 0.678 nan 8.380 nan 0.000 0.506 210 K N 0.251 120.632 120.400 -0.032 0.000 2.750 210 K HA 0.443 4.763 4.320 0.000 0.000 0.272 210 K C 0.076 176.223 176.600 -0.755 0.000 0.975 210 K CA -0.850 55.269 56.287 -0.280 0.000 1.410 210 K CB 0.730 33.097 32.500 -0.222 0.000 3.286 210 K HN -0.100 nan 8.250 nan 0.000 1.039 211 I N 1.308 121.079 120.570 -1.333 0.000 2.948 211 I HA -0.032 4.138 4.170 0.000 0.000 0.290 211 I C -0.884 175.013 176.117 -0.367 0.000 1.226 211 I CA 0.195 60.709 61.300 -1.310 0.000 1.413 211 I CB 0.336 37.745 38.000 -0.986 0.000 1.352 211 I HN 0.254 nan 8.210 nan 0.000 0.597 212 F N 6.545 126.297 119.950 -0.330 0.000 2.539 212 F HA 0.347 4.874 4.527 0.000 0.000 0.318 212 F C -0.876 174.972 175.800 0.079 0.000 1.135 212 F CA -0.723 57.236 58.000 -0.069 0.000 0.915 212 F CB 0.567 39.538 39.000 -0.047 0.000 1.176 212 F HN 0.398 nan 8.300 nan 0.000 0.440 213 Y N 4.581 124.509 120.300 -0.620 0.000 2.995 213 Y HA -0.215 4.335 4.550 0.000 0.000 0.201 213 Y C -2.163 173.589 175.900 -0.247 0.000 1.337 213 Y CA 0.073 57.914 58.100 -0.431 0.000 0.814 213 Y CB -1.615 36.501 38.460 -0.575 0.000 1.271 213 Y HN 0.354 nan 8.280 nan 0.000 0.390 214 P HA 0.115 nan 4.420 nan 0.000 0.301 214 P C -0.404 176.609 177.300 -0.477 0.000 1.309 214 P CA -0.477 62.489 63.100 -0.223 0.000 0.782 214 P CB 0.956 32.570 31.700 -0.145 0.000 1.282 215 H N 0.813 119.647 119.070 -0.395 0.000 2.742 215 H HA 0.158 4.714 4.556 0.000 0.000 0.302 215 H C -0.285 174.799 175.328 -0.407 0.000 1.069 215 H CA 0.198 56.023 56.048 -0.370 0.000 1.446 215 H CB 0.116 29.728 29.762 -0.249 0.000 1.462 215 H HN 0.417 nan 8.280 nan 0.000 0.499 216 H N 4.481 123.253 119.070 -0.495 0.000 2.713 216 H HA 0.039 4.595 4.556 0.000 0.000 0.340 216 H C 0.736 175.827 175.328 -0.396 0.000 1.271 216 H CA -0.817 55.052 56.048 -0.299 0.000 1.306 216 H CB 0.627 30.359 29.762 -0.050 0.000 1.839 216 H HN 0.536 nan 8.280 nan 0.000 0.627 217 F N -0.252 119.707 119.950 0.015 0.000 2.113 217 F HA -0.161 4.366 4.527 0.000 0.000 0.297 217 F C 2.475 178.317 175.800 0.071 0.000 1.103 217 F CA 0.958 58.971 58.000 0.020 0.000 1.248 217 F CB -0.539 38.497 39.000 0.060 0.000 0.999 217 F HN 0.378 nan 8.300 nan 0.000 0.475 218 F N 1.534 121.612 119.950 0.213 0.000 2.154 218 F HA -0.242 4.285 4.527 0.000 0.000 0.301 218 F C 2.043 177.925 175.800 0.138 0.000 1.087 218 F CA 1.627 59.730 58.000 0.173 0.000 1.274 218 F CB -0.643 38.419 39.000 0.102 0.000 1.009 218 F HN -0.078 nan 8.300 nan 0.000 0.485 219 D N -0.408 120.034 120.400 0.070 0.000 2.182 219 D HA -0.179 4.462 4.640 0.000 0.000 0.201 219 D C 2.246 178.476 176.300 -0.116 0.000 0.986 219 D CA 0.970 54.925 54.000 -0.076 0.000 0.847 219 D CB -0.303 40.378 40.800 -0.197 0.000 0.942 219 D HN 0.367 nan 8.370 nan 0.000 0.467 220 Q N -0.627 119.119 119.800 -0.091 0.000 2.083 220 Q HA -0.084 4.257 4.340 0.000 0.000 0.198 220 Q C 2.114 178.085 176.000 -0.048 0.000 0.969 220 Q CA 0.399 56.193 55.803 -0.015 0.000 0.838 220 Q CB -0.448 28.319 28.738 0.049 0.000 0.900 220 Q HN 0.351 nan 8.270 nan 0.000 0.436 221 F N 1.662 121.497 119.950 -0.192 0.000 2.069 221 F HA -0.219 4.308 4.527 0.000 0.000 0.298 221 F C 1.984 177.599 175.800 -0.309 0.000 1.113 221 F CA 1.367 59.215 58.000 -0.254 0.000 1.214 221 F CB -0.558 38.219 39.000 -0.371 0.000 0.978 221 F HN -0.034 nan 8.300 nan 0.000 0.474 222 L N 0.018 120.819 121.223 -0.705 0.000 2.046 222 L HA -0.196 4.144 4.340 0.000 0.000 0.208 222 L C 2.835 179.448 176.870 -0.429 0.000 1.077 222 L CA 1.194 55.631 54.840 -0.671 0.000 0.747 222 L CB -1.409 40.389 42.059 -0.435 0.000 0.896 222 L HN 0.305 nan 8.230 nan 0.000 0.432 223 A N 0.410 123.063 122.820 -0.278 0.000 1.865 223 A HA -0.242 4.078 4.320 0.000 0.000 0.217 223 A C 2.456 179.921 177.584 -0.197 0.000 1.191 223 A CA 2.620 54.548 52.037 -0.182 0.000 0.623 223 A CB -1.015 17.925 19.000 -0.100 0.000 0.826 223 A HN 0.519 nan 8.150 nan 0.000 0.444 224 T N -3.768 110.666 114.554 -0.200 0.000 2.978 224 T HA 0.043 4.393 4.350 0.000 0.000 0.262 224 T C 1.419 175.978 174.700 -0.235 0.000 1.063 224 T CA 1.291 63.290 62.100 -0.170 0.000 1.140 224 T CB -0.005 68.804 68.868 -0.098 0.000 0.886 224 T HN 0.339 nan 8.240 nan 0.000 0.470 225 E N 0.526 120.494 120.200 -0.387 0.000 2.307 225 E HA 0.230 4.580 4.350 0.000 0.000 0.195 225 E C 2.157 178.483 176.600 -0.457 0.000 0.975 225 E CA 0.350 56.483 56.400 -0.446 0.000 0.878 225 E CB 0.438 29.743 29.700 -0.658 0.000 0.845 225 E HN 0.465 nan 8.360 nan 0.000 0.488 226 V N -0.189 119.425 119.914 -0.500 0.000 2.908 226 V HA -0.056 4.064 4.120 0.000 0.000 0.240 226 V C 1.966 177.910 176.094 -0.250 0.000 1.117 226 V CA 0.710 62.792 62.300 -0.363 0.000 1.133 226 V CB 0.033 31.630 31.823 -0.377 0.000 0.857 226 V HN 0.189 nan 8.190 nan 0.000 0.478 227 c N 0.419 118.878 118.600 -0.234 0.000 2.539 227 c HA 0.113 4.683 4.570 0.000 0.000 0.271 227 c C 2.467 176.465 174.090 -0.154 0.000 1.412 227 c CA 0.641 56.870 56.329 -0.165 0.000 1.729 227 c CB -1.453 40.970 42.510 -0.144 0.000 1.739 227 c HN 0.536 nan 8.230 nan 0.000 0.570 228 S N -0.508 115.065 115.700 -0.211 0.000 2.520 228 S HA 0.132 4.602 4.470 0.000 0.000 0.219 228 S C 0.707 175.147 174.600 -0.267 0.000 1.028 228 S CA -0.186 57.827 58.200 -0.312 0.000 0.921 228 S CB 0.267 63.240 63.200 -0.378 0.000 0.844 228 S HN 0.627 nan 8.310 nan 0.000 0.495 229 R N 1.751 122.146 120.500 -0.175 0.000 2.459 229 R HA 0.280 4.620 4.340 0.000 0.000 0.281 229 R C 1.155 177.432 176.300 -0.039 0.000 1.050 229 R CA -0.287 55.758 56.100 -0.091 0.000 1.055 229 R CB 0.768 31.039 30.300 -0.049 0.000 1.045 229 R HN 0.259 nan 8.270 nan 0.000 0.495 230 E N 1.240 121.459 120.200 0.031 0.000 2.072 230 E HA -0.289 4.061 4.350 0.000 0.000 0.218 230 E C 0.775 177.420 176.600 0.074 0.000 1.051 230 E CA 2.642 59.084 56.400 0.070 0.000 0.880 230 E CB 0.139 29.909 29.700 0.116 0.000 0.783 230 E HN 0.612 nan 8.360 nan 0.000 0.473 231 T N -0.047 114.586 114.554 0.131 0.000 3.033 231 T HA -0.011 4.339 4.350 0.000 0.000 0.248 231 T C 1.848 176.453 174.700 -0.158 0.000 1.040 231 T CA 0.831 62.950 62.100 0.031 0.000 1.133 231 T CB 0.157 69.130 68.868 0.174 0.000 0.895 231 T HN 0.273 nan 8.240 nan 0.000 0.465 232 V N 1.283 120.984 119.914 -0.355 0.000 2.828 232 V HA -0.167 3.953 4.120 0.000 0.000 0.260 232 V C 2.020 178.001 176.094 -0.189 0.000 1.101 232 V CA 1.816 63.903 62.300 -0.355 0.000 1.123 232 V CB -0.987 30.585 31.823 -0.417 0.000 0.704 232 V HN 0.275 nan 8.190 nan 0.000 0.493 233 D N 1.449 121.769 120.400 -0.133 0.000 2.154 233 D HA -0.242 4.398 4.640 0.000 0.000 0.190 233 D C 1.849 178.107 176.300 -0.070 0.000 1.003 233 D CA 2.356 56.303 54.000 -0.087 0.000 0.849 233 D CB -0.383 40.393 40.800 -0.040 0.000 0.942 233 D HN 0.536 nan 8.370 nan 0.000 0.446 234 L N -0.143 121.053 121.223 -0.045 0.000 2.189 234 L HA -0.181 4.159 4.340 0.000 0.000 0.214 234 L C 2.627 179.480 176.870 -0.028 0.000 1.097 234 L CA 0.432 55.265 54.840 -0.012 0.000 0.764 234 L CB -0.445 41.627 42.059 0.021 0.000 0.900 234 L HN 0.199 nan 8.230 nan 0.000 0.436 235 L N -0.993 120.195 121.223 -0.058 0.000 2.042 235 L HA -0.275 4.066 4.340 0.000 0.000 0.210 235 L C 2.742 179.579 176.870 -0.055 0.000 1.076 235 L CA 1.436 56.247 54.840 -0.048 0.000 0.749 235 L CB -0.747 41.271 42.059 -0.068 0.000 0.893 235 L HN 0.447 nan 8.230 nan 0.000 0.432 236 c N -0.682 117.869 118.600 -0.081 0.000 2.462 236 c HA -0.132 4.438 4.570 0.000 0.000 0.278 236 c C 3.284 177.286 174.090 -0.146 0.000 1.253 236 c CA 0.920 57.194 56.329 -0.091 0.000 1.713 236 c CB -1.013 41.441 42.510 -0.094 0.000 2.049 236 c HN 0.695 nan 8.230 nan 0.000 0.477 237 S N 2.330 117.921 115.700 -0.183 0.000 2.370 237 S HA -0.198 4.272 4.470 0.000 0.000 0.226 237 S C 1.482 175.738 174.600 -0.572 0.000 1.033 237 S CA 1.948 59.905 58.200 -0.405 0.000 1.011 237 S CB -0.709 62.337 63.200 -0.257 0.000 0.852 237 S HN 0.627 nan 8.310 nan 0.000 0.457 238 N N 2.293 120.891 118.700 -0.170 0.000 2.396 238 N HA 0.187 4.927 4.740 0.000 0.000 0.180 238 N C 1.823 177.322 175.510 -0.017 0.000 1.028 238 N CA 1.109 54.175 53.050 0.027 0.000 0.893 238 N CB -0.686 37.901 38.487 0.168 0.000 0.967 238 N HN 0.651 nan 8.380 nan 0.000 0.440 239 A N 0.897 123.676 122.820 -0.067 0.000 1.968 239 A HA 0.039 4.359 4.320 0.000 0.000 0.217 239 A C 2.299 179.838 177.584 -0.075 0.000 1.169 239 A CA 0.609 52.627 52.037 -0.032 0.000 0.638 239 A CB -0.418 18.572 19.000 -0.017 0.000 0.812 239 A HN 0.156 nan 8.150 nan 0.000 0.446 240 L N -1.889 119.224 121.223 -0.183 0.000 2.072 240 L HA -0.074 4.266 4.340 0.000 0.000 0.205 240 L C 2.431 179.192 176.870 -0.181 0.000 1.079 240 L CA 1.153 55.876 54.840 -0.195 0.000 0.752 240 L CB -0.502 41.380 42.059 -0.295 0.000 0.906 240 L HN 0.463 nan 8.230 nan 0.000 0.436 241 F N -0.262 119.549 119.950 -0.231 0.000 2.234 241 F HA -0.186 4.341 4.527 0.000 0.000 0.299 241 F C 2.404 177.808 175.800 -0.660 0.000 1.087 241 F CA 0.540 58.185 58.000 -0.592 0.000 1.340 241 F CB -0.133 38.327 39.000 -0.900 0.000 1.031 241 F HN -0.025 nan 8.300 nan 0.000 0.500 242 I N 0.192 120.693 120.570 -0.116 0.000 2.454 242 I HA -0.295 3.875 4.170 0.000 0.000 0.254 242 I C 2.055 178.170 176.117 -0.003 0.000 1.156 242 I CA 1.273 62.591 61.300 0.030 0.000 1.433 242 I CB -0.211 37.858 38.000 0.116 0.000 1.082 242 I HN 0.177 nan 8.210 nan 0.000 0.432 243 I N -0.603 119.943 120.570 -0.040 0.000 2.429 243 I HA -0.199 3.971 4.170 0.000 0.000 0.247 243 I C 2.085 178.170 176.117 -0.053 0.000 1.099 243 I CA 0.887 62.159 61.300 -0.046 0.000 1.422 243 I CB -0.162 37.807 38.000 -0.052 0.000 1.112 243 I HN 0.278 nan 8.210 nan 0.000 0.430 244 C N 0.680 119.962 119.300 -0.029 0.000 2.735 244 C HA 0.535 4.996 4.460 0.000 0.000 0.271 244 C C 1.142 176.145 174.990 0.022 0.000 1.281 244 C CA 0.034 59.078 59.018 0.042 0.000 1.719 244 C CB -0.784 27.019 27.740 0.106 0.000 2.024 244 C HN 0.698 nan 8.230 nan 0.000 0.566 245 G N 0.292 109.025 108.800 -0.111 0.000 2.515 245 G HA2 0.065 4.025 3.960 0.000 0.000 0.686 245 G HA3 0.065 4.025 3.960 0.000 0.000 0.686 245 G C -1.060 173.608 174.900 -0.387 0.000 1.274 245 G CA -0.959 44.073 45.100 -0.113 0.000 0.874 245 G HN 0.077 nan 8.290 nan 0.000 0.631 246 F N 0.916 120.788 119.950 -0.130 0.000 2.410 246 F HA 0.635 5.162 4.527 0.000 0.000 0.349 246 F C 0.664 176.227 175.800 -0.394 0.000 1.117 246 F CA -0.345 57.411 58.000 -0.407 0.000 1.104 246 F CB 2.131 40.949 39.000 -0.305 0.000 1.122 246 F HN 0.433 nan 8.300 nan 0.000 0.483 247 D N 0.991 121.077 120.400 -0.523 0.000 3.602 247 D HA 0.008 4.648 4.640 0.000 0.000 0.275 247 D C 1.165 177.243 176.300 -0.371 0.000 1.348 247 D CA 0.262 54.084 54.000 -0.298 0.000 0.768 247 D CB 0.019 40.684 40.800 -0.224 0.000 1.373 247 D HN 0.517 nan 8.370 nan 0.000 0.683 248 T N -1.257 113.029 114.554 -0.448 0.000 2.680 248 T HA -0.242 4.108 4.350 0.000 0.000 0.268 248 T C 1.656 176.381 174.700 0.041 0.000 1.033 248 T CA 0.860 62.826 62.100 -0.223 0.000 1.152 248 T CB -0.162 68.668 68.868 -0.065 0.000 0.859 248 T HN 0.181 nan 8.240 nan 0.000 0.452 249 M N 1.228 120.830 119.600 0.002 0.000 2.628 249 M HA 0.279 4.760 4.480 0.000 0.000 0.232 249 M C 1.471 177.791 176.300 0.033 0.000 1.128 249 M CA 0.206 55.527 55.300 0.036 0.000 1.040 249 M CB -0.984 31.628 32.600 0.021 0.000 1.608 249 M HN 0.300 nan 8.290 nan 0.000 0.507 250 N N 0.362 119.073 118.700 0.018 0.000 2.325 250 N HA 0.086 4.826 4.740 0.000 0.000 0.182 250 N C -0.291 175.236 175.510 0.029 0.000 1.088 250 N CA 0.069 53.112 53.050 -0.010 0.000 0.879 250 N CB 0.684 39.104 38.487 -0.111 0.000 0.983 250 N HN 0.219 nan 8.380 nan 0.000 0.471 251 L N 1.708 122.999 121.223 0.114 0.000 2.292 251 L HA 0.335 4.675 4.340 0.000 0.000 0.284 251 L C -0.066 176.886 176.870 0.137 0.000 1.065 251 L CA -0.408 54.520 54.840 0.147 0.000 0.806 251 L CB 0.816 43.020 42.059 0.243 0.000 1.175 251 L HN -0.061 nan 8.230 nan 0.000 0.431 252 N N 5.340 124.127 118.700 0.145 0.000 2.448 252 N HA 0.023 4.763 4.740 0.000 0.000 0.250 252 N C 0.833 176.392 175.510 0.082 0.000 1.136 252 N CA -0.201 52.910 53.050 0.101 0.000 0.953 252 N CB 0.571 39.104 38.487 0.077 0.000 1.251 252 N HN 0.602 nan 8.380 nan 0.000 0.502 253 M N 1.120 120.762 119.600 0.070 0.000 2.337 253 M HA -0.107 4.373 4.480 0.000 0.000 0.261 253 M C 1.221 177.538 176.300 0.028 0.000 1.067 253 M CA 0.922 56.253 55.300 0.052 0.000 1.074 253 M CB -0.936 31.703 32.600 0.065 0.000 1.395 253 M HN 0.335 nan 8.290 nan 0.000 0.431 254 S N -0.147 115.550 115.700 -0.006 0.000 2.607 254 S HA 0.089 4.560 4.470 0.000 0.000 0.224 254 S C 1.398 175.814 174.600 -0.306 0.000 0.969 254 S CA 0.355 58.511 58.200 -0.073 0.000 0.927 254 S CB -0.001 63.111 63.200 -0.145 0.000 0.772 254 S HN 0.472 nan 8.310 nan 0.000 0.533 255 R N -0.019 120.295 120.500 -0.310 0.000 2.572 255 R HA 0.336 4.676 4.340 0.000 0.000 0.370 255 R C 0.871 176.610 176.300 -0.936 0.000 1.005 255 R CA -0.067 55.661 56.100 -0.620 0.000 1.146 255 R CB 0.005 29.851 30.300 -0.755 0.000 1.390 255 R HN 0.313 nan 8.270 nan 0.000 0.553 256 L N 1.707 122.662 121.223 -0.446 0.000 2.127 256 L HA -0.230 4.110 4.340 0.000 0.000 0.211 256 L C 2.103 178.812 176.870 -0.268 0.000 1.089 256 L CA 1.549 56.221 54.840 -0.279 0.000 0.757 256 L CB -0.426 41.581 42.059 -0.087 0.000 0.899 256 L HN 0.255 nan 8.230 nan 0.000 0.434 257 D N -0.263 120.008 120.400 -0.215 0.000 2.178 257 D HA -0.144 4.496 4.640 0.000 0.000 0.201 257 D C 2.036 178.229 176.300 -0.178 0.000 0.980 257 D CA 1.173 55.084 54.000 -0.149 0.000 0.842 257 D CB -0.583 40.181 40.800 -0.060 0.000 0.948 257 D HN 0.215 nan 8.370 nan 0.000 0.472 258 V N 0.232 119.959 119.914 -0.311 0.000 2.323 258 V HA -0.230 3.890 4.120 0.000 0.000 0.244 258 V C 2.317 178.350 176.094 -0.102 0.000 1.041 258 V CA 1.232 63.406 62.300 -0.210 0.000 1.025 258 V CB -0.830 30.796 31.823 -0.329 0.000 0.656 258 V HN 0.036 nan 8.190 nan 0.000 0.451 259 Y N 0.306 120.460 120.300 -0.245 0.000 2.114 259 Y HA -0.155 4.396 4.550 0.000 0.000 0.284 259 Y C 2.189 178.069 175.900 -0.034 0.000 1.143 259 Y CA 1.025 58.919 58.100 -0.343 0.000 1.135 259 Y CB -1.216 36.722 38.460 -0.871 0.000 0.980 259 Y HN 0.145 nan 8.280 nan 0.000 0.499 260 L N -0.223 121.054 121.223 0.089 0.000 2.395 260 L HA -0.071 4.269 4.340 0.000 0.000 0.218 260 L C 2.083 179.005 176.870 0.087 0.000 1.130 260 L CA 1.367 56.263 54.840 0.094 0.000 0.826 260 L CB -0.603 41.472 42.059 0.027 0.000 0.941 260 L HN 0.233 nan 8.230 nan 0.000 0.451 261 S N -2.534 113.179 115.700 0.022 0.000 2.631 261 S HA 0.017 4.487 4.470 0.000 0.000 0.217 261 S C 1.303 175.731 174.600 -0.287 0.000 0.958 261 S CA 0.098 58.270 58.200 -0.046 0.000 0.920 261 S CB -0.311 62.795 63.200 -0.157 0.000 0.776 261 S HN 0.459 nan 8.310 nan 0.000 0.517 262 H N 0.036 119.149 119.070 0.071 0.000 3.622 262 H HA 0.393 4.949 4.556 0.000 0.000 0.259 262 H C -0.699 174.704 175.328 0.125 0.000 1.145 262 H CA -0.242 55.847 56.048 0.068 0.000 1.178 262 H CB 0.410 30.253 29.762 0.135 0.000 1.542 262 H HN 0.424 nan 8.280 nan 0.000 0.586 263 N N 2.058 120.920 118.700 0.270 0.000 2.260 263 N HA 0.236 4.976 4.740 0.000 0.000 0.293 263 N C -2.726 172.894 175.510 0.183 0.000 1.058 263 N CA -1.278 51.912 53.050 0.233 0.000 0.824 263 N CB 2.970 41.646 38.487 0.317 0.000 1.551 263 N HN -0.044 nan 8.380 nan 0.000 0.475 264 P HA 0.188 nan 4.420 nan 0.000 0.276 264 P C -0.691 176.669 177.300 0.100 0.000 1.252 264 P CA -0.351 62.825 63.100 0.126 0.000 0.802 264 P CB 1.184 32.957 31.700 0.121 0.000 1.035 265 A N 0.376 123.250 122.820 0.090 0.000 2.503 265 A HA 0.559 4.880 4.320 0.000 0.000 0.263 265 A C 0.888 178.515 177.584 0.070 0.000 1.258 265 A CA 0.264 52.317 52.037 0.027 0.000 0.936 265 A CB -1.012 17.986 19.000 -0.002 0.000 1.070 265 A HN 0.893 nan 8.150 nan 0.000 0.522 266 G N -1.464 107.411 108.800 0.126 0.000 2.755 266 G HA2 0.263 4.223 3.960 0.000 0.000 0.686 266 G HA3 0.263 4.223 3.960 0.000 0.000 0.686 266 G C -0.272 174.830 174.900 0.337 0.000 1.427 266 G CA 0.114 45.330 45.100 0.193 0.000 0.873 266 G HN 1.548 nan 8.290 nan 0.000 0.580 267 T N -0.952 113.841 114.554 0.398 0.000 2.677 267 T HA 0.740 5.091 4.350 0.000 0.000 0.305 267 T C 0.515 175.457 174.700 0.404 0.000 1.569 267 T CA 0.952 63.369 62.100 0.528 0.000 0.984 267 T CB 0.664 69.788 68.868 0.426 0.000 1.629 267 T HN 2.404 nan 8.240 nan 0.000 0.494 268 S N 0.859 116.752 115.700 0.322 0.000 2.585 268 S HA 0.341 4.811 4.470 0.000 0.000 0.273 268 S C 1.522 176.042 174.600 -0.133 0.000 1.339 268 S CA -0.285 57.905 58.200 -0.016 0.000 1.028 268 S CB 0.984 63.703 63.200 -0.801 0.000 0.906 268 S HN 0.565 nan 8.310 nan 0.000 0.528 269 V N 2.288 122.129 119.914 -0.121 0.000 2.427 269 V HA -0.179 3.942 4.120 0.000 0.000 0.248 269 V C 2.908 178.863 176.094 -0.231 0.000 1.051 269 V CA 2.227 64.463 62.300 -0.106 0.000 1.048 269 V CB -1.205 30.672 31.823 0.090 0.000 0.666 269 V HN 1.036 nan 8.190 nan 0.000 0.456 270 Q N 0.411 120.027 119.800 -0.307 0.000 2.077 270 Q HA -0.313 4.027 4.340 0.000 0.000 0.206 270 Q C 2.180 177.827 176.000 -0.588 0.000 0.989 270 Q CA 2.409 57.904 55.803 -0.514 0.000 0.853 270 Q CB -0.230 28.075 28.738 -0.722 0.000 0.907 270 Q HN 0.698 nan 8.270 nan 0.000 0.418 271 N N -0.571 117.858 118.700 -0.452 0.000 2.069 271 N HA -0.156 4.585 4.740 0.000 0.000 0.191 271 N C 1.548 177.009 175.510 -0.082 0.000 1.031 271 N CA 1.688 54.600 53.050 -0.230 0.000 0.852 271 N CB -0.210 38.289 38.487 0.020 0.000 1.018 271 N HN 0.136 nan 8.380 nan 0.000 0.423 272 V N 0.406 120.197 119.914 -0.205 0.000 2.515 272 V HA -0.113 4.008 4.120 0.000 0.000 0.250 272 V C 2.200 178.080 176.094 -0.357 0.000 1.058 272 V CA 0.994 63.140 62.300 -0.256 0.000 1.064 272 V CB -0.529 30.833 31.823 -0.770 0.000 0.675 272 V HN 0.332 nan 8.190 nan 0.000 0.461 273 L N -0.075 120.867 121.223 -0.469 0.000 2.093 273 L HA -0.145 4.195 4.340 0.000 0.000 0.208 273 L C 2.377 179.194 176.870 -0.088 0.000 1.085 273 L CA 2.243 56.799 54.840 -0.475 0.000 0.755 273 L CB -0.999 40.878 42.059 -0.304 0.000 0.904 273 L HN 0.511 nan 8.230 nan 0.000 0.435 274 H N -2.223 116.738 119.070 -0.181 0.000 2.321 274 H HA -0.259 4.297 4.556 0.000 0.000 0.300 274 H C 2.027 177.371 175.328 0.026 0.000 1.087 274 H CA 1.878 57.888 56.048 -0.065 0.000 1.319 274 H CB -0.265 29.206 29.762 -0.486 0.000 1.379 274 H HN 0.462 nan 8.280 nan 0.000 0.501 275 W N 0.378 121.772 121.300 0.158 0.000 2.374 275 W HA -0.179 4.481 4.660 0.000 0.000 0.288 275 W C 3.149 179.672 176.519 0.006 0.000 1.218 275 W CA 0.973 58.363 57.345 0.074 0.000 1.245 275 W CB -0.115 29.320 29.460 -0.041 0.000 1.126 275 W HN 0.177 nan 8.180 nan 0.000 0.545 276 S N 0.245 116.032 115.700 0.145 0.000 2.356 276 S HA -0.246 4.225 4.470 0.000 0.000 0.223 276 S C 1.714 176.354 174.600 0.067 0.000 1.032 276 S CA 1.693 59.906 58.200 0.021 0.000 1.005 276 S CB -0.276 62.797 63.200 -0.212 0.000 0.867 276 S HN 0.352 nan 8.310 nan 0.000 0.449 277 Q N 0.474 120.323 119.800 0.081 0.000 2.135 277 Q HA -0.067 4.273 4.340 0.000 0.000 0.204 277 Q C 2.457 178.527 176.000 0.116 0.000 0.981 277 Q CA 1.492 57.336 55.803 0.067 0.000 0.856 277 Q CB -0.391 28.369 28.738 0.035 0.000 0.902 277 Q HN 0.685 nan 8.270 nan 0.000 0.425 278 A N 0.401 123.345 122.820 0.207 0.000 1.873 278 A HA -0.134 4.186 4.320 0.000 0.000 0.215 278 A C 2.346 180.021 177.584 0.150 0.000 1.186 278 A CA 1.369 53.544 52.037 0.231 0.000 0.616 278 A CB -0.692 18.527 19.000 0.364 0.000 0.823 278 A HN 0.216 nan 8.150 nan 0.000 0.442 279 V N 0.169 120.165 119.914 0.137 0.000 2.407 279 V HA -0.282 3.838 4.120 0.000 0.000 0.248 279 V C 2.410 178.517 176.094 0.022 0.000 1.055 279 V CA 2.412 64.746 62.300 0.058 0.000 1.049 279 V CB -0.736 31.119 31.823 0.053 0.000 0.662 279 V HN 0.553 nan 8.190 nan 0.000 0.455 280 K N 0.907 121.331 120.400 0.040 0.000 2.007 280 K HA -0.096 4.225 4.320 0.000 0.000 0.206 280 K C 2.441 179.049 176.600 0.013 0.000 1.047 280 K CA 1.628 57.929 56.287 0.023 0.000 0.937 280 K CB -0.391 32.126 32.500 0.029 0.000 0.718 280 K HN 0.587 nan 8.250 nan 0.000 0.438 281 S N -0.243 115.476 115.700 0.031 0.000 2.428 281 S HA 0.009 4.479 4.470 0.000 0.000 0.230 281 S C 1.696 176.308 174.600 0.019 0.000 1.014 281 S CA 0.782 59.005 58.200 0.038 0.000 0.957 281 S CB -0.219 63.023 63.200 0.071 0.000 0.784 281 S HN 0.473 nan 8.310 nan 0.000 0.499 282 G N 1.233 110.035 108.800 0.003 0.000 2.155 282 G HA2 -0.239 3.721 3.960 0.000 0.000 0.257 282 G HA3 -0.239 3.721 3.960 0.000 0.000 0.257 282 G C 0.109 175.012 174.900 0.005 0.000 0.983 282 G CA 0.693 45.753 45.100 -0.067 0.000 0.676 282 G HN 0.562 nan 8.290 nan 0.000 0.528 283 K N -0.867 119.600 120.400 0.112 0.000 2.267 283 K HA 0.687 5.008 4.320 0.000 0.000 0.236 283 K C -0.693 176.110 176.600 0.338 0.000 1.030 283 K CA -1.169 55.245 56.287 0.212 0.000 0.930 283 K CB 0.880 33.581 32.500 0.334 0.000 1.182 283 K HN 0.183 nan 8.250 nan 0.000 0.474 284 F N 2.953 123.027 119.950 0.208 0.000 2.359 284 F HA 0.219 4.746 4.527 0.000 0.000 0.370 284 F C -0.512 175.484 175.800 0.328 0.000 1.077 284 F CA -0.754 57.395 58.000 0.248 0.000 1.136 284 F CB 0.070 39.182 39.000 0.187 0.000 1.387 284 F HN 0.438 nan 8.300 nan 0.000 0.468 285 Q N 3.805 123.767 119.800 0.270 0.000 2.565 285 Q HA 0.855 5.196 4.340 0.000 0.000 0.294 285 Q C -1.364 174.552 176.000 -0.140 0.000 1.005 285 Q CA -1.302 54.354 55.803 -0.245 0.000 0.771 285 Q CB 1.733 30.130 28.738 -0.569 0.000 1.486 285 Q HN 0.534 nan 8.270 nan 0.000 0.422 286 A N 0.827 123.261 122.820 -0.643 0.000 2.409 286 A HA 0.330 4.651 4.320 0.000 0.000 0.246 286 A C -0.514 176.781 177.584 -0.482 0.000 1.099 286 A CA -0.287 51.502 52.037 -0.414 0.000 0.789 286 A CB -0.066 18.480 19.000 -0.757 0.000 1.053 286 A HN 0.601 nan 8.150 nan 0.000 0.503 287 F N 0.629 120.094 119.950 -0.809 0.000 2.518 287 F HA 0.234 4.761 4.527 0.000 0.000 0.359 287 F C 0.425 175.965 175.800 -0.435 0.000 1.118 287 F CA -0.272 57.091 58.000 -1.062 0.000 1.287 287 F CB 0.534 38.815 39.000 -1.197 0.000 1.132 287 F HN 0.546 nan 8.300 nan 0.000 0.587 288 D N 5.564 125.239 120.400 -1.208 0.000 2.396 288 D HA 0.037 4.677 4.640 0.000 0.000 0.225 288 D C 0.075 175.600 176.300 -1.292 0.000 1.121 288 D CA -0.295 53.226 54.000 -0.798 0.000 0.853 288 D CB 0.337 40.817 40.800 -0.533 0.000 1.043 288 D HN 0.620 nan 8.370 nan 0.000 0.500 289 W N 2.610 123.463 121.300 -0.745 0.000 2.961 289 W HA 0.174 4.834 4.660 0.000 0.000 0.240 289 W C 1.739 178.096 176.519 -0.270 0.000 1.305 289 W CA 0.467 57.526 57.345 -0.476 0.000 1.465 289 W CB 0.126 29.496 29.460 -0.151 0.000 1.135 289 W HN 0.715 nan 8.180 nan 0.000 0.688 290 G N 1.089 109.817 108.800 -0.121 0.000 2.164 290 G HA2 -0.005 3.955 3.960 0.000 0.000 0.212 290 G HA3 -0.005 3.955 3.960 0.000 0.000 0.212 290 G C -0.025 174.880 174.900 0.009 0.000 1.031 290 G CA -0.050 45.018 45.100 -0.053 0.000 0.730 290 G HN 0.706 nan 8.290 nan 0.000 0.501 291 S N -2.896 112.811 115.700 0.012 0.000 2.756 291 S HA 0.517 4.987 4.470 0.000 0.000 0.295 291 S C -1.991 172.617 174.600 0.014 0.000 0.945 291 S CA -0.072 58.137 58.200 0.016 0.000 0.838 291 S CB 1.154 64.372 63.200 0.030 0.000 1.042 291 S HN -0.013 nan 8.310 nan 0.000 0.467 292 P HA -0.098 nan 4.420 nan 0.000 0.216 292 P C 1.535 178.832 177.300 -0.006 0.000 1.150 292 P CA 1.127 64.229 63.100 0.004 0.000 0.843 292 P CB 0.063 31.764 31.700 0.001 0.000 0.787 293 V N -0.394 119.513 119.914 -0.012 0.000 2.307 293 V HA -0.258 3.863 4.120 0.000 0.000 0.245 293 V C 2.477 178.528 176.094 -0.072 0.000 1.045 293 V CA 1.788 64.067 62.300 -0.035 0.000 1.024 293 V CB -1.257 30.550 31.823 -0.027 0.000 0.651 293 V HN 0.171 nan 8.190 nan 0.000 0.449 294 Q N -0.046 119.728 119.800 -0.045 0.000 2.124 294 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 294 Q C 2.143 178.061 176.000 -0.136 0.000 0.977 294 Q CA 1.397 57.153 55.803 -0.077 0.000 0.850 294 Q CB -0.281 28.498 28.738 0.068 0.000 0.901 294 Q HN 0.615 nan 8.270 nan 0.000 0.429 295 N N 0.023 118.696 118.700 -0.045 0.000 2.309 295 N HA -0.068 4.672 4.740 0.000 0.000 0.182 295 N C 1.641 177.071 175.510 -0.134 0.000 1.018 295 N CA 0.825 53.850 53.050 -0.041 0.000 0.876 295 N CB -0.012 38.571 38.487 0.159 0.000 0.972 295 N HN 0.220 nan 8.380 nan 0.000 0.434 296 M N 0.678 120.212 119.600 -0.109 0.000 2.086 296 M HA -0.054 4.426 4.480 0.000 0.000 0.261 296 M C 2.072 178.208 176.300 -0.273 0.000 1.067 296 M CA 1.034 56.270 55.300 -0.107 0.000 1.116 296 M CB -0.864 31.703 32.600 -0.056 0.000 1.348 296 M HN 0.178 nan 8.290 nan 0.000 0.407 297 M N -1.204 118.187 119.600 -0.348 0.000 2.539 297 M HA -0.213 4.267 4.480 0.000 0.000 0.261 297 M C 1.246 177.054 176.300 -0.819 0.000 1.069 297 M CA 1.532 56.523 55.300 -0.514 0.000 1.081 297 M CB -0.124 32.173 32.600 -0.505 0.000 1.412 297 M HN 0.230 nan 8.290 nan 0.000 0.482 298 H N -1.642 116.987 119.070 -0.734 0.000 2.657 298 H HA 0.117 4.673 4.556 0.000 0.000 0.262 298 H C 0.381 175.188 175.328 -0.869 0.000 0.965 298 H CA 0.976 56.452 56.048 -0.953 0.000 1.184 298 H CB 0.337 29.220 29.762 -1.466 0.000 1.443 298 H HN 0.527 nan 8.280 nan 0.000 0.462 299 Y N -0.886 119.297 120.300 -0.194 0.000 2.471 299 Y HA 0.187 4.737 4.550 0.000 0.000 0.249 299 Y C 0.419 176.264 175.900 -0.091 0.000 1.116 299 Y CA -0.263 57.754 58.100 -0.139 0.000 1.240 299 Y CB 0.751 39.165 38.460 -0.077 0.000 1.251 299 Y HN 0.104 nan 8.280 nan 0.000 0.527 300 H N 0.121 119.219 119.070 0.047 0.000 3.080 300 H HA -0.183 4.374 4.556 0.000 0.000 0.254 300 H C -0.305 175.044 175.328 0.035 0.000 1.179 300 H CA 1.075 57.132 56.048 0.015 0.000 1.144 300 H CB -1.681 28.088 29.762 0.012 0.000 1.261 300 H HN 0.527 nan 8.280 nan 0.000 0.333 301 Q N -1.402 118.483 119.800 0.142 0.000 2.587 301 Q HA 0.579 4.919 4.340 0.000 0.000 0.293 301 Q C 0.695 176.742 176.000 0.077 0.000 1.083 301 Q CA -0.352 55.509 55.803 0.097 0.000 0.792 301 Q CB 1.458 30.241 28.738 0.075 0.000 1.484 301 Q HN -0.006 nan 8.270 nan 0.000 0.446 302 S N -0.359 115.367 115.700 0.043 0.000 2.486 302 S HA 0.199 4.670 4.470 0.000 0.000 0.220 302 S C 0.314 174.926 174.600 0.019 0.000 1.011 302 S CA 0.571 58.788 58.200 0.028 0.000 0.921 302 S CB 0.317 63.524 63.200 0.012 0.000 0.785 302 S HN 0.411 nan 8.310 nan 0.000 0.517 303 M N 2.789 122.382 119.600 -0.010 0.000 2.243 303 M HA 0.389 4.869 4.480 0.000 0.000 0.324 303 M C -2.796 173.387 176.300 -0.195 0.000 1.031 303 M CA -2.471 52.775 55.300 -0.090 0.000 0.949 303 M CB 1.817 34.355 32.600 -0.103 0.000 1.615 303 M HN -0.186 nan 8.290 nan 0.000 0.430 304 P HA 0.048 nan 4.420 nan 0.000 0.265 304 P C -2.682 174.112 177.300 -0.844 0.000 1.187 304 P CA -0.623 62.007 63.100 -0.783 0.000 0.766 304 P CB -0.603 30.685 31.700 -0.687 0.000 0.820 305 P HA 0.103 nan 4.420 nan 0.000 0.272 305 P C -0.739 176.062 177.300 -0.832 0.000 1.223 305 P CA 0.112 62.807 63.100 -0.675 0.000 0.784 305 P CB 0.402 31.791 31.700 -0.519 0.000 0.923 306 Y N 0.549 120.575 120.300 -0.457 0.000 2.301 306 Y HA 0.238 4.789 4.550 0.000 0.000 0.325 306 Y C 0.794 176.377 175.900 -0.528 0.000 1.203 306 Y CA 0.052 57.882 58.100 -0.449 0.000 1.255 306 Y CB 0.565 38.892 38.460 -0.222 0.000 1.232 306 Y HN 0.300 nan 8.280 nan 0.000 0.501 307 Y N 1.802 121.904 120.300 -0.330 0.000 2.310 307 Y HA 0.233 4.783 4.550 0.000 0.000 0.326 307 Y C -0.027 175.741 175.900 -0.221 0.000 1.151 307 Y CA -0.746 57.031 58.100 -0.539 0.000 1.195 307 Y CB 0.759 38.286 38.460 -1.554 0.000 1.210 307 Y HN 0.511 nan 8.280 nan 0.000 0.483 308 N N 4.393 123.160 118.700 0.111 0.000 2.511 308 N HA 0.206 4.946 4.740 0.000 0.000 0.249 308 N C 0.325 175.937 175.510 0.169 0.000 0.971 308 N CA -0.231 52.899 53.050 0.132 0.000 0.938 308 N CB 1.582 40.121 38.487 0.086 0.000 1.131 308 N HN 0.713 nan 8.380 nan 0.000 0.505 309 L N 0.750 122.080 121.223 0.179 0.000 2.275 309 L HA -0.131 4.210 4.340 0.000 0.000 0.215 309 L C 2.169 179.031 176.870 -0.013 0.000 1.119 309 L CA 1.083 55.967 54.840 0.073 0.000 0.790 309 L CB -0.449 41.560 42.059 -0.082 0.000 0.919 309 L HN 0.539 nan 8.230 nan 0.000 0.443 310 T N -4.759 109.787 114.554 -0.013 0.000 3.007 310 T HA -0.118 4.232 4.350 0.000 0.000 0.270 310 T C 1.102 175.723 174.700 -0.132 0.000 1.107 310 T CA 0.864 62.922 62.100 -0.071 0.000 1.118 310 T CB -0.193 68.664 68.868 -0.017 0.000 0.889 310 T HN 0.206 nan 8.240 nan 0.000 0.506 311 D N 0.140 120.534 120.400 -0.010 0.000 2.363 311 D HA 0.192 4.833 4.640 0.000 0.000 0.214 311 D C 0.297 176.671 176.300 0.123 0.000 1.093 311 D CA -0.015 54.049 54.000 0.106 0.000 0.837 311 D CB 0.131 41.039 40.800 0.180 0.000 0.948 311 D HN 0.296 nan 8.370 nan 0.000 0.507 312 M N 1.267 120.874 119.600 0.012 0.000 2.664 312 M HA 0.093 4.573 4.480 0.000 0.000 0.332 312 M C -0.292 176.017 176.300 0.014 0.000 1.354 312 M CA -0.209 55.184 55.300 0.154 0.000 1.399 312 M CB -0.361 32.401 32.600 0.270 0.000 1.224 312 M HN -0.072 nan 8.290 nan 0.000 0.479 313 H N 1.306 120.460 119.070 0.141 0.000 2.526 313 H HA 0.210 4.766 4.556 0.000 0.000 0.274 313 H C 0.276 175.658 175.328 0.089 0.000 0.999 313 H CA -0.028 56.077 56.048 0.095 0.000 1.157 313 H CB 0.158 29.958 29.762 0.063 0.000 1.407 313 H HN 0.289 nan 8.280 nan 0.000 0.568 314 V N 2.756 122.794 119.914 0.207 0.000 2.572 314 V HA 0.067 4.187 4.120 0.000 0.000 0.291 314 V C -1.940 174.241 176.094 0.144 0.000 1.039 314 V CA -1.792 60.594 62.300 0.144 0.000 1.055 314 V CB 0.942 32.834 31.823 0.115 0.000 0.969 314 V HN 0.136 nan 8.190 nan 0.000 0.482 315 P HA 0.159 nan 4.420 nan 0.000 0.260 315 P C -0.481 176.857 177.300 0.063 0.000 1.185 315 P CA 0.524 63.663 63.100 0.065 0.000 0.763 315 P CB 0.319 32.049 31.700 0.050 0.000 0.776 316 I N 2.433 123.019 120.570 0.026 0.000 2.545 316 I HA 0.678 4.848 4.170 0.000 0.000 0.292 316 I C -1.022 175.054 176.117 -0.069 0.000 1.040 316 I CA -1.024 60.260 61.300 -0.028 0.000 1.068 316 I CB 1.751 39.699 38.000 -0.087 0.000 1.251 316 I HN 0.261 nan 8.210 nan 0.000 0.424 317 A N 7.357 130.125 122.820 -0.087 0.000 2.303 317 A HA 0.741 5.061 4.320 0.000 0.000 0.320 317 A C -1.239 176.342 177.584 -0.005 0.000 1.192 317 A CA -0.462 51.547 52.037 -0.048 0.000 0.821 317 A CB 1.276 20.261 19.000 -0.024 0.000 1.188 317 A HN 0.468 nan 8.150 nan 0.000 0.492 318 V N 2.613 122.439 119.914 -0.147 0.000 2.581 318 V HA 0.530 4.650 4.120 0.000 0.000 0.303 318 V C -0.762 175.280 176.094 -0.085 0.000 1.041 318 V CA -0.528 61.761 62.300 -0.018 0.000 0.907 318 V CB 1.561 33.336 31.823 -0.079 0.000 0.994 318 V HN 0.880 nan 8.190 nan 0.000 0.442 319 W N 4.990 126.351 121.300 0.103 0.000 2.715 319 W HA 0.493 5.153 4.660 0.000 0.000 0.331 319 W C -0.629 175.815 176.519 -0.126 0.000 1.031 319 W CA -0.605 56.806 57.345 0.110 0.000 1.237 319 W CB 2.206 31.785 29.460 0.199 0.000 1.378 319 W HN 0.738 nan 8.180 nan 0.000 0.454 320 N N 1.014 119.902 118.700 0.313 0.000 2.357 320 N HA 0.596 5.336 4.740 0.000 0.000 0.284 320 N C -0.645 175.244 175.510 0.631 0.000 1.236 320 N CA -0.564 52.661 53.050 0.291 0.000 0.774 320 N CB 2.030 40.628 38.487 0.185 0.000 1.534 320 N HN 0.318 nan 8.380 nan 0.000 0.478 321 G N -1.447 107.766 108.800 0.689 0.000 2.356 321 G HA2 0.479 4.439 3.960 0.000 0.000 0.322 321 G HA3 0.479 4.439 3.960 0.000 0.000 0.322 321 G C 0.870 175.939 174.900 0.282 0.000 1.125 321 G CA -0.581 44.814 45.100 0.492 0.000 0.885 321 G HN 0.652 nan 8.290 nan 0.000 0.467 322 G N 0.822 109.741 108.800 0.198 0.000 2.471 322 G HA2 -0.153 3.807 3.960 0.000 0.000 0.219 322 G HA3 -0.153 3.807 3.960 0.000 0.000 0.219 322 G C 1.088 176.062 174.900 0.123 0.000 1.125 322 G CA 0.286 45.465 45.100 0.132 0.000 0.775 322 G HN 0.542 nan 8.290 nan 0.000 0.548 323 N N 0.505 119.288 118.700 0.139 0.000 2.187 323 N HA 0.048 4.788 4.740 0.000 0.000 0.212 323 N C -0.505 175.086 175.510 0.135 0.000 1.152 323 N CA -0.191 52.931 53.050 0.121 0.000 0.872 323 N CB 0.622 39.166 38.487 0.095 0.000 1.025 323 N HN 0.177 nan 8.380 nan 0.000 0.514 324 D N 0.943 121.452 120.400 0.181 0.000 2.425 324 D HA 0.054 4.694 4.640 0.000 0.000 0.247 324 D C 1.103 177.483 176.300 0.134 0.000 1.147 324 D CA 0.001 54.126 54.000 0.208 0.000 0.879 324 D CB 1.319 42.312 40.800 0.321 0.000 1.179 324 D HN 0.090 nan 8.370 nan 0.000 0.456 325 L N 3.307 124.580 121.223 0.084 0.000 2.590 325 L HA 0.110 4.450 4.340 0.000 0.000 0.227 325 L C 1.909 178.761 176.870 -0.029 0.000 1.099 325 L CA -0.086 54.780 54.840 0.044 0.000 0.872 325 L CB 0.275 42.360 42.059 0.043 0.000 1.088 325 L HN 0.362 nan 8.230 nan 0.000 0.479 326 L N -0.287 120.867 121.223 -0.115 0.000 2.379 326 L HA 0.258 4.599 4.340 0.000 0.000 0.190 326 L C 1.550 178.311 176.870 -0.182 0.000 1.111 326 L CA 0.320 55.000 54.840 -0.267 0.000 0.820 326 L CB -0.026 41.651 42.059 -0.636 0.000 1.046 326 L HN 0.074 nan 8.230 nan 0.000 0.485 327 A N 1.676 124.441 122.820 -0.092 0.000 3.168 327 A HA 0.105 4.425 4.320 0.000 0.000 0.260 327 A C -0.284 177.353 177.584 0.088 0.000 1.598 327 A CA -0.596 51.452 52.037 0.017 0.000 1.285 327 A CB -1.279 17.796 19.000 0.126 0.000 1.149 327 A HN 0.446 nan 8.150 nan 0.000 0.630 328 D N 0.486 120.925 120.400 0.066 0.000 2.419 328 D HA 0.011 4.652 4.640 0.000 0.000 0.236 328 D C -2.067 174.303 176.300 0.117 0.000 1.165 328 D CA -1.022 53.041 54.000 0.106 0.000 0.882 328 D CB 0.597 41.468 40.800 0.118 0.000 1.201 328 D HN 0.086 nan 8.370 nan 0.000 0.443 329 P HA -0.175 nan 4.420 nan 0.000 0.216 329 P C 1.348 178.714 177.300 0.109 0.000 1.150 329 P CA 1.354 64.513 63.100 0.099 0.000 0.837 329 P CB -0.135 31.610 31.700 0.075 0.000 0.786 330 H N -0.586 118.475 119.070 -0.015 0.000 2.321 330 H HA -0.136 4.420 4.556 0.000 0.000 0.300 330 H C 1.625 176.972 175.328 0.032 0.000 1.087 330 H CA 1.204 57.207 56.048 -0.076 0.000 1.319 330 H CB 0.013 29.615 29.762 -0.267 0.000 1.379 330 H HN 0.026 nan 8.280 nan 0.000 0.501 331 D N -0.090 120.431 120.400 0.202 0.000 2.117 331 D HA -0.130 4.511 4.640 0.000 0.000 0.198 331 D C 2.354 178.662 176.300 0.014 0.000 0.982 331 D CA 0.959 55.018 54.000 0.098 0.000 0.828 331 D CB -0.004 40.828 40.800 0.053 0.000 0.967 331 D HN 0.237 nan 8.370 nan 0.000 0.464 332 V N 1.915 121.839 119.914 0.016 0.000 2.295 332 V HA -0.218 3.902 4.120 0.000 0.000 0.246 332 V C 1.969 178.011 176.094 -0.088 0.000 1.049 332 V CA 1.684 63.956 62.300 -0.046 0.000 1.024 332 V CB -0.380 31.437 31.823 -0.009 0.000 0.648 332 V HN 0.074 nan 8.190 nan 0.000 0.447 333 D N -0.002 120.379 120.400 -0.030 0.000 2.144 333 D HA -0.130 4.510 4.640 0.000 0.000 0.199 333 D C 2.133 178.405 176.300 -0.047 0.000 0.984 333 D CA 1.178 55.147 54.000 -0.052 0.000 0.834 333 D CB -0.163 40.635 40.800 -0.003 0.000 0.955 333 D HN 0.353 nan 8.370 nan 0.000 0.465 334 L N 0.471 121.695 121.223 0.003 0.000 2.141 334 L HA -0.085 4.255 4.340 0.000 0.000 0.209 334 L C 2.550 179.368 176.870 -0.087 0.000 1.094 334 L CA 0.407 55.241 54.840 -0.010 0.000 0.763 334 L CB -0.254 41.822 42.059 0.027 0.000 0.908 334 L HN 0.060 nan 8.230 nan 0.000 0.437 335 L N -0.352 120.786 121.223 -0.141 0.000 2.093 335 L HA -0.183 4.157 4.340 0.000 0.000 0.208 335 L C 2.407 179.134 176.870 -0.238 0.000 1.085 335 L CA 1.212 55.907 54.840 -0.242 0.000 0.755 335 L CB -0.019 41.847 42.059 -0.320 0.000 0.904 335 L HN 0.176 nan 8.230 nan 0.000 0.435 336 L N -0.230 120.860 121.223 -0.221 0.000 2.141 336 L HA -0.144 4.196 4.340 0.000 0.000 0.209 336 L C 2.714 179.484 176.870 -0.166 0.000 1.094 336 L CA 1.283 55.981 54.840 -0.237 0.000 0.763 336 L CB -0.586 41.275 42.059 -0.331 0.000 0.908 336 L HN 0.469 nan 8.230 nan 0.000 0.437 337 S N -1.075 114.549 115.700 -0.127 0.000 2.555 337 S HA -0.082 4.388 4.470 0.000 0.000 0.230 337 S C 1.697 176.248 174.600 -0.081 0.000 0.978 337 S CA 0.501 58.648 58.200 -0.087 0.000 0.934 337 S CB -0.018 63.147 63.200 -0.059 0.000 0.766 337 S HN 0.423 nan 8.310 nan 0.000 0.533 338 K N 0.307 120.645 120.400 -0.104 0.000 2.306 338 K HA 0.351 4.671 4.320 0.000 0.000 0.200 338 K C 0.098 176.634 176.600 -0.108 0.000 1.083 338 K CA -0.138 56.094 56.287 -0.093 0.000 0.959 338 K CB -0.059 32.387 32.500 -0.090 0.000 0.994 338 K HN 0.298 nan 8.250 nan 0.000 0.492 339 L N 4.817 125.957 121.223 -0.138 0.000 2.700 339 L HA -0.042 4.298 4.340 0.000 0.000 0.276 339 L C -1.244 175.562 176.870 -0.107 0.000 1.200 339 L CA -0.817 53.945 54.840 -0.130 0.000 0.951 339 L CB 0.033 42.011 42.059 -0.136 0.000 1.226 339 L HN 0.122 nan 8.230 nan 0.000 0.489 340 P HA -0.139 nan 4.420 nan 0.000 0.219 340 P C 0.486 177.766 177.300 -0.033 0.000 1.150 340 P CA 1.131 64.168 63.100 -0.105 0.000 0.814 340 P CB 0.256 31.801 31.700 -0.258 0.000 0.787 341 N N -0.236 118.449 118.700 -0.024 0.000 2.735 341 N HA 0.162 4.902 4.740 0.000 0.000 0.312 341 N C -0.941 174.572 175.510 0.005 0.000 1.843 341 N CA -0.627 52.434 53.050 0.019 0.000 0.945 341 N CB -0.708 37.818 38.487 0.066 0.000 1.299 341 N HN -0.116 nan 8.380 nan 0.000 0.489 342 L N 2.147 123.357 121.223 -0.022 0.000 2.433 342 L HA 0.271 4.611 4.340 0.000 0.000 0.275 342 L C 1.189 178.053 176.870 -0.010 0.000 1.128 342 L CA 0.347 55.164 54.840 -0.037 0.000 0.875 342 L CB 0.200 42.216 42.059 -0.071 0.000 1.171 342 L HN 0.471 nan 8.230 nan 0.000 0.463 343 I N 3.087 123.662 120.570 0.009 0.000 3.708 343 I HA 0.293 4.463 4.170 0.000 0.000 0.302 343 I C -0.419 175.761 176.117 0.104 0.000 1.255 343 I CA -0.112 61.215 61.300 0.045 0.000 1.362 343 I CB 0.201 38.228 38.000 0.045 0.000 1.100 343 I HN 0.526 nan 8.210 nan 0.000 0.434 344 Y N 1.316 121.543 120.300 -0.121 0.000 2.552 344 Y HA 0.530 5.080 4.550 0.000 0.000 0.337 344 Y C -1.571 174.207 175.900 -0.204 0.000 1.094 344 Y CA -1.210 56.781 58.100 -0.182 0.000 1.028 344 Y CB 1.226 39.528 38.460 -0.264 0.000 1.321 344 Y HN 0.140 nan 8.280 nan 0.000 0.456 345 H N 4.737 123.158 119.070 -1.082 0.000 3.042 345 H HA 0.561 5.117 4.556 0.000 0.000 0.345 345 H C -1.868 172.831 175.328 -1.048 0.000 1.052 345 H CA -0.853 54.680 56.048 -0.857 0.000 1.311 345 H CB 1.471 30.969 29.762 -0.440 0.000 1.810 345 H HN 0.784 nan 8.280 nan 0.000 0.505 346 R N 4.464 124.324 120.500 -1.067 0.000 2.502 346 R HA 0.257 4.598 4.340 0.000 0.000 0.298 346 R C -1.811 174.238 176.300 -0.419 0.000 1.018 346 R CA -0.801 54.827 56.100 -0.787 0.000 0.899 346 R CB 1.231 31.229 30.300 -0.503 0.000 1.181 346 R HN 0.526 nan 8.270 nan 0.000 0.444 347 K N 6.107 126.261 120.400 -0.409 0.000 2.263 347 K HA 0.340 4.660 4.320 0.000 0.000 0.272 347 K C -0.743 175.839 176.600 -0.030 0.000 1.033 347 K CA -0.520 55.714 56.287 -0.089 0.000 0.884 347 K CB 0.711 33.170 32.500 -0.069 0.000 1.107 347 K HN 0.658 nan 8.250 nan 0.000 0.460 348 I N 8.171 128.775 120.570 0.056 0.000 2.281 348 I HA 0.142 4.312 4.170 0.000 0.000 0.293 348 I C -1.743 174.391 176.117 0.029 0.000 1.085 348 I CA -2.469 58.795 61.300 -0.060 0.000 1.257 348 I CB 1.216 38.991 38.000 -0.376 0.000 1.430 348 I HN 0.507 nan 8.210 nan 0.000 0.489 349 P HA -0.199 nan 4.420 nan 0.000 0.216 349 P C -1.247 176.100 177.300 0.078 0.000 1.167 349 P CA 1.907 65.034 63.100 0.045 0.000 0.914 349 P CB -0.874 30.835 31.700 0.015 0.000 0.793 350 P HA -0.104 nan 4.420 nan 0.000 0.231 350 P C 0.178 177.565 177.300 0.145 0.000 1.168 350 P CA 0.659 63.819 63.100 0.100 0.000 0.779 350 P CB -0.225 31.525 31.700 0.084 0.000 0.844 351 Y N 2.864 123.114 120.300 -0.082 0.000 2.610 351 Y HA 0.011 4.561 4.550 0.000 0.000 0.332 351 Y C 1.531 177.376 175.900 -0.093 0.000 1.201 351 Y CA -0.211 57.780 58.100 -0.182 0.000 1.465 351 Y CB -0.220 38.024 38.460 -0.360 0.000 1.283 351 Y HN 0.128 nan 8.280 nan 0.000 0.563 352 N N 0.176 118.791 118.700 -0.142 0.000 2.725 352 N HA 0.138 4.879 4.740 0.000 0.000 0.312 352 N C 0.695 176.229 175.510 0.039 0.000 1.295 352 N CA -0.400 52.642 53.050 -0.013 0.000 0.914 352 N CB -0.070 38.381 38.487 -0.061 0.000 1.177 352 N HN 0.601 nan 8.380 nan 0.000 0.601 353 H N -1.112 117.994 119.070 0.060 0.000 2.389 353 H HA 0.039 4.596 4.556 0.000 0.000 0.299 353 H C 1.449 176.846 175.328 0.115 0.000 1.081 353 H CA 2.205 58.351 56.048 0.164 0.000 1.345 353 H CB -0.077 29.723 29.762 0.063 0.000 1.393 353 H HN 0.531 nan 8.280 nan 0.000 0.520 354 L N -1.772 119.378 121.223 -0.121 0.000 2.418 354 L HA 0.125 4.465 4.340 0.000 0.000 0.218 354 L C 1.467 178.053 176.870 -0.474 0.000 1.125 354 L CA 1.121 55.742 54.840 -0.364 0.000 0.835 354 L CB -0.269 41.635 42.059 -0.259 0.000 0.953 354 L HN -0.006 nan 8.230 nan 0.000 0.454 355 D N 0.836 120.929 120.400 -0.511 0.000 2.149 355 D HA -0.188 4.453 4.640 0.000 0.000 0.198 355 D C 1.994 177.852 176.300 -0.736 0.000 0.990 355 D CA 1.576 55.096 54.000 -0.799 0.000 0.839 355 D CB -0.259 39.604 40.800 -1.563 0.000 0.948 355 D HN 0.481 nan 8.370 nan 0.000 0.460 356 F N 0.874 120.589 119.950 -0.392 0.000 2.250 356 F HA -0.133 4.394 4.527 0.000 0.000 0.301 356 F C 2.374 177.966 175.800 -0.345 0.000 1.077 356 F CA 0.712 58.554 58.000 -0.264 0.000 1.348 356 F CB -0.290 38.578 39.000 -0.220 0.000 1.040 356 F HN 0.078 nan 8.300 nan 0.000 0.509 357 I N -5.386 114.871 120.570 -0.521 0.000 3.790 357 I HA 0.087 4.257 4.170 0.000 0.000 0.305 357 I C 1.197 177.161 176.117 -0.256 0.000 1.253 357 I CA 0.265 61.216 61.300 -0.581 0.000 1.355 357 I CB 0.014 37.268 38.000 -1.244 0.000 1.137 357 I HN -0.034 nan 8.210 nan 0.000 0.435 358 W N 2.456 123.574 121.300 -0.303 0.000 2.725 358 W HA 0.549 5.210 4.660 0.000 0.000 0.336 358 W C 1.022 177.399 176.519 -0.237 0.000 1.012 358 W CA -0.911 56.266 57.345 -0.280 0.000 1.566 358 W CB -0.447 28.699 29.460 -0.523 0.000 1.068 358 W HN -0.006 nan 8.180 nan 0.000 0.546 359 A N 1.751 124.480 122.820 -0.151 0.000 2.580 359 A HA -0.006 4.314 4.320 0.000 0.000 0.244 359 A C 1.374 178.912 177.584 -0.077 0.000 1.045 359 A CA 0.530 52.425 52.037 -0.237 0.000 0.761 359 A CB 0.256 18.910 19.000 -0.577 0.000 0.962 359 A HN 0.240 nan 8.150 nan 0.000 0.512 360 M N 1.282 120.865 119.600 -0.027 0.000 2.358 360 M HA -0.128 4.352 4.480 0.000 0.000 0.264 360 M C 0.935 177.238 176.300 0.005 0.000 1.064 360 M CA 1.789 57.097 55.300 0.013 0.000 1.093 360 M CB -0.269 32.346 32.600 0.025 0.000 1.401 360 M HN 0.923 nan 8.290 nan 0.000 0.440 361 D N -0.561 119.837 120.400 -0.003 0.000 2.424 361 D HA 0.164 4.804 4.640 0.000 0.000 0.220 361 D C 1.311 177.595 176.300 -0.026 0.000 1.150 361 D CA 0.340 54.346 54.000 0.010 0.000 0.831 361 D CB -0.260 40.567 40.800 0.044 0.000 0.981 361 D HN 0.123 nan 8.370 nan 0.000 0.500 362 A N 1.413 124.163 122.820 -0.117 0.000 1.948 362 A HA -0.102 4.219 4.320 0.000 0.000 0.220 362 A C -0.165 177.080 177.584 -0.565 0.000 1.177 362 A CA 1.262 53.043 52.037 -0.427 0.000 0.636 362 A CB -1.375 17.157 19.000 -0.781 0.000 0.815 362 A HN 0.279 nan 8.150 nan 0.000 0.449 363 P HA -0.170 nan 4.420 nan 0.000 0.214 363 P C 1.370 178.641 177.300 -0.048 0.000 1.163 363 P CA 1.609 64.697 63.100 -0.020 0.000 0.883 363 P CB -0.068 31.675 31.700 0.072 0.000 0.788 364 Q N -0.902 118.872 119.800 -0.042 0.000 2.119 364 Q HA -0.037 4.303 4.340 0.000 0.000 0.201 364 Q C 2.196 178.168 176.000 -0.047 0.000 0.972 364 Q CA 1.892 57.681 55.803 -0.024 0.000 0.847 364 Q CB -1.344 27.388 28.738 -0.011 0.000 0.903 364 Q HN 0.170 nan 8.270 nan 0.000 0.433 365 A N -0.858 121.897 122.820 -0.109 0.000 1.930 365 A HA 0.009 4.329 4.320 0.000 0.000 0.215 365 A C 1.784 179.284 177.584 -0.139 0.000 1.176 365 A CA 1.624 53.555 52.037 -0.176 0.000 0.632 365 A CB 0.165 18.938 19.000 -0.379 0.000 0.819 365 A HN 0.208 nan 8.150 nan 0.000 0.445 366 V N -3.175 116.594 119.914 -0.242 0.000 3.279 366 V HA 0.053 4.173 4.120 0.000 0.000 0.213 366 V C 1.965 177.907 176.094 -0.253 0.000 1.335 366 V CA 0.205 62.303 62.300 -0.337 0.000 1.317 366 V CB -1.148 30.377 31.823 -0.495 0.000 1.209 366 V HN 0.391 nan 8.190 nan 0.000 0.525 367 Y N 2.240 122.418 120.300 -0.205 0.000 2.114 367 Y HA -0.192 4.358 4.550 0.000 0.000 0.282 367 Y C 2.576 178.379 175.900 -0.162 0.000 1.165 367 Y CA 1.363 59.340 58.100 -0.205 0.000 1.148 367 Y CB -1.318 37.066 38.460 -0.127 0.000 0.972 367 Y HN 0.308 nan 8.280 nan 0.000 0.504 368 N N 0.103 118.841 118.700 0.064 0.000 2.223 368 N HA -0.158 4.582 4.740 0.000 0.000 0.185 368 N C 1.830 177.354 175.510 0.024 0.000 1.016 368 N CA 1.306 54.377 53.050 0.035 0.000 0.863 368 N CB -0.262 38.248 38.487 0.038 0.000 0.983 368 N HN 0.349 nan 8.380 nan 0.000 0.429 369 E N 0.882 121.109 120.200 0.046 0.000 2.152 369 E HA 0.070 4.420 4.350 0.000 0.000 0.192 369 E C 1.923 178.570 176.600 0.077 0.000 0.983 369 E CA 0.482 56.943 56.400 0.102 0.000 0.818 369 E CB -0.145 29.721 29.700 0.277 0.000 0.758 369 E HN 0.360 nan 8.360 nan 0.000 0.467 370 I N -0.669 119.872 120.570 -0.048 0.000 2.286 370 I HA -0.205 3.965 4.170 0.000 0.000 0.245 370 I C 2.098 178.048 176.117 -0.279 0.000 1.104 370 I CA 0.506 61.686 61.300 -0.201 0.000 1.397 370 I CB -0.174 37.551 38.000 -0.459 0.000 1.072 370 I HN -0.003 nan 8.210 nan 0.000 0.417 371 V N 0.150 119.942 119.914 -0.203 0.000 2.295 371 V HA -0.315 3.806 4.120 0.000 0.000 0.246 371 V C 2.652 178.714 176.094 -0.053 0.000 1.049 371 V CA 2.299 64.502 62.300 -0.162 0.000 1.024 371 V CB -0.609 31.179 31.823 -0.058 0.000 0.648 371 V HN 0.474 nan 8.190 nan 0.000 0.447 372 S N -0.832 114.861 115.700 -0.012 0.000 2.353 372 S HA -0.264 4.207 4.470 0.000 0.000 0.222 372 S C 2.059 176.680 174.600 0.034 0.000 1.035 372 S CA 2.228 60.443 58.200 0.024 0.000 1.025 372 S CB -0.309 62.908 63.200 0.028 0.000 0.902 372 S HN 0.480 nan 8.310 nan 0.000 0.440 373 M N 0.052 119.675 119.600 0.038 0.000 2.117 373 M HA -0.075 4.405 4.480 0.000 0.000 0.262 373 M C 2.342 178.709 176.300 0.111 0.000 1.065 373 M CA 1.611 56.971 55.300 0.100 0.000 1.114 373 M CB -0.319 32.414 32.600 0.221 0.000 1.361 373 M HN 0.428 nan 8.290 nan 0.000 0.408 374 M N -0.902 118.673 119.600 -0.042 0.000 2.229 374 M HA -0.075 4.405 4.480 0.000 0.000 0.264 374 M C 2.119 178.472 176.300 0.088 0.000 1.063 374 M CA 1.380 56.558 55.300 -0.203 0.000 1.114 374 M CB -0.581 31.586 32.600 -0.722 0.000 1.387 374 M HN 0.405 nan 8.290 nan 0.000 0.420 375 G N -0.208 108.667 108.800 0.125 0.000 2.432 375 G HA2 -0.168 3.792 3.960 0.000 0.000 0.219 375 G HA3 -0.168 3.792 3.960 0.000 0.000 0.219 375 G C 1.163 176.136 174.900 0.123 0.000 1.135 375 G CA 1.370 46.563 45.100 0.155 0.000 0.767 375 G HN 0.529 nan 8.290 nan 0.000 0.550 376 T N -2.094 112.526 114.554 0.111 0.000 3.240 376 T HA 0.409 4.759 4.350 0.000 0.000 0.248 376 T C -0.419 174.358 174.700 0.128 0.000 0.929 376 T CA -0.635 61.526 62.100 0.101 0.000 0.939 376 T CB 0.646 69.561 68.868 0.078 0.000 1.114 376 T HN -0.001 nan 8.240 nan 0.000 0.558 377 D N 0.000 120.505 120.400 0.175 0.000 6.856 377 D HA 0.000 4.640 4.640 0.000 0.000 0.175 377 D CA 0.000 54.134 54.000 0.224 0.000 0.868 377 D CB 0.000 41.035 40.800 0.392 0.000 0.688 377 D HN 0.000 nan 8.370 nan 0.000 0.683