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 1g87_1_B DATA FIRST_RESID 2 DATA SEQUENCE GTYNYGEALQ KSIMFYEFQR SGDLPADKRD NWRDDSGMKD GSDVGVDLTG DATA SEQUENCE GWYDAGDHVK FNLPMSYTSA MLAWSLYEDK DAYDKSGQTK YIMDGIKWAN DATA SEQUENCE DYFIKCNPTP GVYYYQVGDG GKDHSWWGPA EVMQMERPSF KVDASKPGSA DATA SEQUENCE VCASTAASLA SAAVVFKSSD PTYAEKCISH AKNLFDMADK AKSDAGYTAA DATA SEQUENCE SGYYSSSSFY DDLSWAAVWL YLATNDSTYL DKAESYVPNW GKEQQTDIIA DATA SEQUENCE YKWGQCWDDV HYGAELLLAK LTNKQLYKDS IEMNLDFWTT GVNGTRVSYT DATA SEQUENCE PKGLAWLFQW GSLRHATTQA FLAGVYAEWE GCTPSKVSVY KDFLKSQIDY DATA SEQUENCE ALGSTGRSFV VGYGVNPPQH PHHRTAHGSW TDQMTSPTYH RHTIYGALVG DATA SEQUENCE GPDNADGYTD EINNYVNNEI ACDYNAGFTG ALAKMYKHSG GDPIPNFKAI DATA SEQUENCE EKITNDEVII KAGLNSTGPN YTEIKAVVYN QTGWPARVTD KISFKYFMDL DATA SEQUENCE SEIVAAGIDP LSLVTSSNYS EGKNTKVSGV LPWDVSNNVY YVNVDLTGEN DATA SEQUENCE IYPGGQSACR REVQFRIAAP QGTTYWNPKN DFSYDGLPTT STVNTVTNIP DATA SEQUENCE VYDNGVKVFG NEP 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 4.012 3.960 0.087 0.000 0.244 2 G C 0.000 174.635 174.900 -0.441 0.000 0.946 2 G CA 0.000 44.973 45.100 -0.212 0.000 0.502 3 T N -2.059 112.103 114.554 -0.653 0.000 2.924 3 T HA 0.777 5.180 4.350 0.087 0.000 0.291 3 T C -1.389 172.640 174.700 -1.119 0.000 1.045 3 T CA -0.638 61.051 62.100 -0.685 0.000 1.015 3 T CB 2.049 70.745 68.868 -0.288 0.000 1.103 3 T HN 0.566 nan 8.240 nan 0.000 0.496 4 Y N 0.296 120.449 120.300 -0.244 0.000 2.499 4 Y HA 0.505 5.108 4.550 0.089 0.000 0.347 4 Y C 0.411 175.946 175.900 -0.608 0.000 0.987 4 Y CA -1.357 56.530 58.100 -0.355 0.000 1.044 4 Y CB 1.589 39.888 38.460 -0.268 0.000 1.245 4 Y HN 0.633 nan 8.280 nan 0.000 0.461 5 N N 2.052 120.677 118.700 -0.126 0.000 2.448 5 N HA 0.006 4.799 4.740 0.087 0.000 0.250 5 N C -0.109 175.392 175.510 -0.015 0.000 1.136 5 N CA 0.248 53.258 53.050 -0.067 0.000 0.953 5 N CB 0.082 38.594 38.487 0.041 0.000 1.251 5 N HN 0.625 nan 8.380 nan 0.000 0.502 6 Y N 1.650 122.075 120.300 0.208 0.000 2.373 6 Y HA 0.074 4.675 4.550 0.085 0.000 0.293 6 Y C 2.266 178.202 175.900 0.061 0.000 1.129 6 Y CA 1.046 59.222 58.100 0.127 0.000 1.226 6 Y CB -0.385 38.161 38.460 0.144 0.000 1.000 6 Y HN 0.562 nan 8.280 nan 0.000 0.549 7 G N -0.321 108.642 108.800 0.270 0.000 2.402 7 G HA2 -0.254 3.758 3.960 0.087 0.000 0.216 7 G HA3 -0.254 3.758 3.960 0.087 0.000 0.216 7 G C 1.588 176.432 174.900 -0.094 0.000 1.162 7 G CA 0.877 45.956 45.100 -0.035 0.000 0.777 7 G HN 0.446 nan 8.290 nan 0.000 0.539 8 E N 0.462 120.665 120.200 0.005 0.000 2.106 8 E HA -0.016 4.386 4.350 0.087 0.000 0.192 8 E C 2.752 179.330 176.600 -0.037 0.000 0.984 8 E CA 0.877 57.268 56.400 -0.015 0.000 0.806 8 E CB -0.193 29.564 29.700 0.095 0.000 0.750 8 E HN 0.324 nan 8.360 nan 0.000 0.458 9 A N 1.220 123.991 122.820 -0.083 0.000 1.877 9 A HA -0.172 4.200 4.320 0.087 0.000 0.216 9 A C 2.142 179.548 177.584 -0.296 0.000 1.186 9 A CA 1.323 53.114 52.037 -0.410 0.000 0.620 9 A CB -0.703 17.963 19.000 -0.557 0.000 0.822 9 A HN 0.382 nan 8.150 nan 0.000 0.443 10 L N 0.386 121.466 121.223 -0.239 0.000 2.012 10 L HA -0.253 4.140 4.340 0.087 0.000 0.210 10 L C 2.751 179.537 176.870 -0.140 0.000 1.073 10 L CA 2.876 57.578 54.840 -0.230 0.000 0.748 10 L CB -0.825 41.076 42.059 -0.264 0.000 0.891 10 L HN 0.687 nan 8.230 nan 0.000 0.431 11 Q N -0.580 119.130 119.800 -0.149 0.000 2.135 11 Q HA -0.272 4.121 4.340 0.087 0.000 0.204 11 Q C 2.076 178.033 176.000 -0.073 0.000 0.981 11 Q CA 2.058 57.789 55.803 -0.121 0.000 0.856 11 Q CB -0.297 28.339 28.738 -0.169 0.000 0.902 11 Q HN 0.551 nan 8.270 nan 0.000 0.425 12 K N 0.315 120.674 120.400 -0.069 0.000 2.103 12 K HA -0.046 4.327 4.320 0.087 0.000 0.204 12 K C 2.374 179.058 176.600 0.140 0.000 1.052 12 K CA 1.101 57.430 56.287 0.069 0.000 0.945 12 K CB -0.108 32.450 32.500 0.097 0.000 0.722 12 K HN 0.144 nan 8.250 nan 0.000 0.443 13 S N 1.133 116.860 115.700 0.044 0.000 2.382 13 S HA -0.110 4.413 4.470 0.087 0.000 0.228 13 S C 1.893 176.607 174.600 0.190 0.000 1.027 13 S CA 1.013 59.267 58.200 0.091 0.000 0.991 13 S CB -0.183 62.963 63.200 -0.090 0.000 0.823 13 S HN 0.184 nan 8.310 nan 0.000 0.469 14 I N 0.914 121.581 120.570 0.161 0.000 2.252 14 I HA -0.141 4.081 4.170 0.087 0.000 0.245 14 I C 2.589 178.802 176.117 0.160 0.000 1.102 14 I CA 1.379 62.819 61.300 0.234 0.000 1.385 14 I CB -0.301 37.801 38.000 0.171 0.000 1.064 14 I HN 0.392 nan 8.210 nan 0.000 0.414 15 M N 0.234 119.871 119.600 0.062 0.000 2.213 15 M HA -0.239 4.293 4.480 0.087 0.000 0.263 15 M C 2.271 178.470 176.300 -0.169 0.000 1.062 15 M CA 1.650 56.894 55.300 -0.092 0.000 1.105 15 M CB -0.153 32.451 32.600 0.007 0.000 1.385 15 M HN 0.250 nan 8.290 nan 0.000 0.417 16 F N 0.859 120.780 119.950 -0.048 0.000 2.087 16 F HA -0.308 4.434 4.527 0.358 0.000 0.299 16 F C 1.385 177.025 175.800 -0.266 0.000 1.100 16 F CA 1.873 59.857 58.000 -0.027 0.000 1.226 16 F CB -1.071 37.798 39.000 -0.217 0.000 0.983 16 F HN 0.194 nan 8.300 nan 0.000 0.479 17 Y N 0.879 120.863 120.300 -0.527 0.000 2.274 17 Y HA -0.157 4.429 4.550 0.060 0.000 0.290 17 Y C 2.447 177.984 175.900 -0.604 0.000 1.145 17 Y CA 1.681 59.249 58.100 -0.887 0.000 1.203 17 Y CB -0.985 36.955 38.460 -0.866 0.000 0.984 17 Y HN 0.246 nan 8.280 nan 0.000 0.533 18 E N -0.645 119.320 120.200 -0.392 0.000 2.153 18 E HA -0.181 4.222 4.350 0.087 0.000 0.194 18 E C 1.546 177.815 176.600 -0.551 0.000 0.988 18 E CA 1.172 57.273 56.400 -0.499 0.000 0.811 18 E CB -0.409 28.933 29.700 -0.597 0.000 0.746 18 E HN 0.518 nan 8.360 nan 0.000 0.466 19 F N 0.583 120.342 119.950 -0.319 0.000 2.661 19 F HA -0.042 4.502 4.527 0.028 0.000 0.298 19 F C 2.258 177.936 175.800 -0.203 0.000 1.137 19 F CA 0.147 57.939 58.000 -0.346 0.000 1.454 19 F CB 0.302 39.171 39.000 -0.219 0.000 1.103 19 F HN -0.095 nan 8.300 nan 0.000 0.577 20 Q N 0.390 120.103 119.800 -0.146 0.000 2.392 20 Q HA 0.109 4.501 4.340 0.087 0.000 0.203 20 Q C 0.370 176.431 176.000 0.101 0.000 0.917 20 Q CA 0.144 55.948 55.803 0.002 0.000 0.939 20 Q CB 0.018 28.586 28.738 -0.283 0.000 1.063 20 Q HN 0.363 nan 8.270 nan 0.000 0.516 21 R N 0.777 121.262 120.500 -0.025 0.000 2.570 21 R HA 0.135 4.527 4.340 0.087 0.000 0.277 21 R C 0.271 176.459 176.300 -0.187 0.000 1.039 21 R CA 0.255 56.275 56.100 -0.133 0.000 1.065 21 R CB 0.470 30.396 30.300 -0.622 0.000 0.964 21 R HN -0.088 nan 8.270 nan 0.000 0.428 22 S N 1.010 116.542 115.700 -0.280 0.000 2.638 22 S HA 0.766 5.288 4.470 0.087 0.000 0.298 22 S C 0.096 174.698 174.600 0.002 0.000 1.111 22 S CA 0.395 58.330 58.200 -0.442 0.000 1.027 22 S CB 1.540 64.156 63.200 -0.975 0.000 1.064 22 S HN 0.902 nan 8.310 nan 0.000 0.525 23 G N 2.445 111.256 108.800 0.019 0.000 2.500 23 G HA2 -0.112 3.900 3.960 0.087 0.000 0.209 23 G HA3 -0.112 3.900 3.960 0.087 0.000 0.209 23 G C -1.061 173.906 174.900 0.112 0.000 1.283 23 G CA -0.229 44.904 45.100 0.055 0.000 0.960 23 G HN 0.777 nan 8.290 nan 0.000 0.528 24 D N 1.346 121.806 120.400 0.099 0.000 2.383 24 D HA 0.398 5.090 4.640 0.087 0.000 0.245 24 D C 1.142 177.570 176.300 0.212 0.000 1.263 24 D CA -0.037 54.020 54.000 0.094 0.000 0.936 24 D CB -0.267 40.549 40.800 0.027 0.000 1.053 24 D HN 0.518 nan 8.370 nan 0.000 0.507 25 L N 5.189 126.491 121.223 0.132 0.000 2.426 25 L HA 0.258 4.650 4.340 0.087 0.000 0.271 25 L C -1.435 175.472 176.870 0.061 0.000 1.169 25 L CA -1.532 53.349 54.840 0.070 0.000 0.836 25 L CB 0.335 42.353 42.059 -0.069 0.000 1.112 25 L HN 0.273 nan 8.230 nan 0.000 0.465 26 P HA 0.021 nan 4.420 nan 0.000 0.269 26 P C 0.072 177.374 177.300 0.003 0.000 1.215 26 P CA -0.293 62.834 63.100 0.045 0.000 0.780 26 P CB 0.975 32.709 31.700 0.056 0.000 0.898 27 A N 2.295 125.122 122.820 0.010 0.000 2.067 27 A HA -0.166 4.206 4.320 0.087 0.000 0.219 27 A C 1.264 178.847 177.584 -0.002 0.000 1.158 27 A CA 1.672 53.712 52.037 0.004 0.000 0.661 27 A CB -1.228 17.776 19.000 0.007 0.000 0.801 27 A HN 0.682 nan 8.150 nan 0.000 0.452 28 D N 0.063 120.461 120.400 -0.003 0.000 2.319 28 D HA 0.074 4.766 4.640 0.087 0.000 0.230 28 D C 0.619 176.910 176.300 -0.015 0.000 1.094 28 D CA -0.057 53.941 54.000 -0.003 0.000 0.856 28 D CB -0.356 40.444 40.800 0.001 0.000 0.915 28 D HN 0.618 nan 8.370 nan 0.000 0.517 29 K N 1.046 121.422 120.400 -0.042 0.000 2.380 29 K HA 0.074 4.446 4.320 0.087 0.000 0.267 29 K C 0.394 176.959 176.600 -0.058 0.000 0.990 29 K CA -0.587 55.651 56.287 -0.081 0.000 0.946 29 K CB 0.634 33.055 32.500 -0.132 0.000 0.937 29 K HN 0.149 nan 8.250 nan 0.000 0.491 30 R N 0.525 120.976 120.500 -0.083 0.000 2.791 30 R HA 0.176 4.568 4.340 0.087 0.000 0.357 30 R C -1.338 174.931 176.300 -0.052 0.000 1.173 30 R CA -0.560 55.501 56.100 -0.064 0.000 1.060 30 R CB -0.389 29.868 30.300 -0.072 0.000 1.406 30 R HN 0.839 nan 8.270 nan 0.000 0.580 31 D N -0.326 120.052 120.400 -0.036 0.000 2.570 31 D HA 0.114 4.807 4.640 0.087 0.000 0.244 31 D C -0.258 176.077 176.300 0.058 0.000 1.178 31 D CA -1.046 52.985 54.000 0.051 0.000 0.881 31 D CB 0.963 41.741 40.800 -0.037 0.000 1.453 31 D HN 0.026 nan 8.370 nan 0.000 0.447 32 N N 0.625 119.459 118.700 0.223 0.000 2.351 32 N HA 0.092 4.885 4.740 0.087 0.000 0.254 32 N C -0.313 175.424 175.510 0.377 0.000 1.241 32 N CA -0.747 52.461 53.050 0.263 0.000 0.883 32 N CB -0.238 38.432 38.487 0.305 0.000 1.202 32 N HN 0.825 nan 8.380 nan 0.000 0.512 33 W N -0.895 120.424 121.300 0.032 0.000 2.355 33 W HA 0.492 5.201 4.660 0.083 0.000 0.303 33 W C -0.594 175.806 176.519 -0.199 0.000 0.939 33 W CA -0.392 56.817 57.345 -0.227 0.000 1.377 33 W CB 0.156 29.112 29.460 -0.839 0.000 1.048 33 W HN -0.185 nan 8.180 nan 0.000 0.542 34 R N 2.044 122.362 120.500 -0.304 0.000 2.532 34 R HA 0.479 4.871 4.340 0.087 0.000 0.295 34 R C -0.900 175.337 176.300 -0.105 0.000 0.968 34 R CA -0.180 55.779 56.100 -0.234 0.000 0.916 34 R CB 2.090 32.164 30.300 -0.378 0.000 1.124 34 R HN -0.082 nan 8.270 nan 0.000 0.463 35 D N -0.342 120.035 120.400 -0.037 0.000 2.744 35 D HA 0.188 4.880 4.640 0.087 0.000 0.304 35 D C -1.093 175.210 176.300 0.006 0.000 1.179 35 D CA -0.528 53.465 54.000 -0.012 0.000 1.024 35 D CB 1.376 42.186 40.800 0.018 0.000 1.453 35 D HN 0.210 nan 8.370 nan 0.000 0.529 36 D N 0.286 120.694 120.400 0.013 0.000 2.571 36 D HA 0.278 4.970 4.640 0.087 0.000 0.231 36 D C -0.048 176.267 176.300 0.024 0.000 1.133 36 D CA 0.930 54.943 54.000 0.022 0.000 0.862 36 D CB 0.263 41.071 40.800 0.012 0.000 1.179 36 D HN 0.344 nan 8.370 nan 0.000 0.474 37 S N -0.894 114.831 115.700 0.041 0.000 2.567 37 S HA 0.573 5.096 4.470 0.087 0.000 0.270 37 S C 0.529 175.171 174.600 0.070 0.000 1.152 37 S CA -0.413 57.817 58.200 0.051 0.000 0.835 37 S CB 1.540 64.804 63.200 0.107 0.000 1.115 37 S HN 0.877 nan 8.310 nan 0.000 0.459 38 G N 1.143 109.973 108.800 0.050 0.000 2.305 38 G HA2 -0.235 3.777 3.960 0.087 0.000 0.287 38 G HA3 -0.235 3.777 3.960 0.087 0.000 0.287 38 G C 0.676 175.563 174.900 -0.021 0.000 1.036 38 G CA 0.596 45.718 45.100 0.037 0.000 0.887 38 G HN 0.730 nan 8.290 nan 0.000 0.505 39 M N -1.078 118.501 119.600 -0.035 0.000 2.557 39 M HA 0.075 4.607 4.480 0.087 0.000 0.259 39 M C 1.957 178.216 176.300 -0.067 0.000 1.086 39 M CA 1.215 56.486 55.300 -0.049 0.000 1.096 39 M CB -0.375 32.200 32.600 -0.043 0.000 1.424 39 M HN 0.387 nan 8.290 nan 0.000 0.488 40 K N -0.020 120.335 120.400 -0.076 0.000 2.399 40 K HA 0.103 4.475 4.320 0.087 0.000 0.204 40 K C -0.526 176.013 176.600 -0.102 0.000 1.023 40 K CA -0.256 55.977 56.287 -0.090 0.000 1.127 40 K CB 0.461 32.904 32.500 -0.094 0.000 0.856 40 K HN 0.092 nan 8.250 nan 0.000 0.514 41 D N 1.293 121.637 120.400 -0.092 0.000 2.472 41 D HA 0.046 4.738 4.640 0.087 0.000 0.248 41 D C 1.255 177.470 176.300 -0.141 0.000 1.174 41 D CA 1.315 55.254 54.000 -0.101 0.000 0.883 41 D CB 0.849 41.607 40.800 -0.070 0.000 1.149 41 D HN 0.440 nan 8.370 nan 0.000 0.488 42 G N 1.876 110.563 108.800 -0.188 0.000 2.213 42 G HA2 -0.355 3.657 3.960 0.087 0.000 0.236 42 G HA3 -0.355 3.657 3.960 0.087 0.000 0.236 42 G C 1.361 176.121 174.900 -0.233 0.000 0.991 42 G CA 0.689 45.625 45.100 -0.274 0.000 0.629 42 G HN 0.596 nan 8.290 nan 0.000 0.517 43 S N 1.389 116.986 115.700 -0.172 0.000 2.419 43 S HA -0.137 4.386 4.470 0.087 0.000 0.235 43 S C 1.880 176.397 174.600 -0.139 0.000 1.019 43 S CA 1.857 59.973 58.200 -0.141 0.000 0.982 43 S CB -0.370 62.761 63.200 -0.115 0.000 0.789 43 S HN 0.796 nan 8.310 nan 0.000 0.490 44 D N 2.056 122.361 120.400 -0.158 0.000 2.310 44 D HA -0.086 4.606 4.640 0.087 0.000 0.212 44 D C 1.674 177.890 176.300 -0.140 0.000 0.965 44 D CA 1.272 55.184 54.000 -0.146 0.000 0.879 44 D CB -0.386 40.312 40.800 -0.169 0.000 0.921 44 D HN 0.656 nan 8.370 nan 0.000 0.510 45 V N -4.596 115.215 119.914 -0.173 0.000 3.477 45 V HA 0.571 4.744 4.120 0.087 0.000 0.297 45 V C 1.327 177.345 176.094 -0.126 0.000 1.433 45 V CA 0.112 62.330 62.300 -0.136 0.000 1.052 45 V CB -0.075 31.655 31.823 -0.155 0.000 0.895 45 V HN 0.260 nan 8.190 nan 0.000 0.438 46 G N 0.522 109.239 108.800 -0.137 0.000 2.198 46 G HA2 -0.163 3.849 3.960 0.087 0.000 0.257 46 G HA3 -0.163 3.849 3.960 0.087 0.000 0.257 46 G C -0.150 174.672 174.900 -0.129 0.000 1.042 46 G CA 0.277 45.311 45.100 -0.111 0.000 0.791 46 G HN 1.042 nan 8.290 nan 0.000 0.502 47 V N -0.070 119.724 119.914 -0.200 0.000 2.709 47 V HA 0.517 4.690 4.120 0.087 0.000 0.308 47 V C -0.261 175.700 176.094 -0.222 0.000 1.062 47 V CA -0.824 61.344 62.300 -0.219 0.000 0.901 47 V CB 2.069 33.684 31.823 -0.348 0.000 1.003 47 V HN 0.347 nan 8.190 nan 0.000 0.425 48 D N 4.146 124.444 120.400 -0.170 0.000 2.344 48 D HA 0.225 4.918 4.640 0.087 0.000 0.253 48 D C 0.198 176.395 176.300 -0.172 0.000 1.255 48 D CA 0.269 54.177 54.000 -0.154 0.000 0.894 48 D CB 0.660 41.384 40.800 -0.127 0.000 1.067 48 D HN 0.484 nan 8.370 nan 0.000 0.492 49 L N 3.594 124.719 121.223 -0.164 0.000 3.110 49 L HA 0.158 4.550 4.340 0.087 0.000 0.266 49 L C 0.829 177.709 176.870 0.016 0.000 1.257 49 L CA -0.427 54.351 54.840 -0.103 0.000 1.038 49 L CB 0.085 42.049 42.059 -0.159 0.000 1.395 49 L HN 0.387 nan 8.230 nan 0.000 0.566 50 T N -2.127 112.386 114.554 -0.068 0.000 2.868 50 T HA 0.674 5.077 4.350 0.087 0.000 0.292 50 T C 0.659 175.263 174.700 -0.161 0.000 1.028 50 T CA 0.373 62.412 62.100 -0.103 0.000 1.059 50 T CB 2.082 70.880 68.868 -0.117 0.000 0.991 50 T HN 0.437 nan 8.240 nan 0.000 0.531 51 G N -0.036 108.604 108.800 -0.267 0.000 2.447 51 G HA2 0.447 4.460 3.960 0.087 0.000 0.220 51 G HA3 0.447 4.460 3.960 0.087 0.000 0.220 51 G C 0.241 174.732 174.900 -0.682 0.000 1.261 51 G CA 0.039 44.854 45.100 -0.475 0.000 1.000 51 G HN 2.643 nan 8.290 nan 0.000 0.515 52 G N -2.261 106.029 108.800 -0.849 0.000 2.741 52 G HA2 0.171 4.184 3.960 0.087 0.000 0.222 52 G HA3 0.171 4.184 3.960 0.087 0.000 0.222 52 G C -0.235 174.418 174.900 -0.412 0.000 1.364 52 G CA 0.512 45.029 45.100 -0.972 0.000 0.866 52 G HN 1.771 nan 8.290 nan 0.000 0.555 53 W N -0.725 120.418 121.300 -0.262 0.000 2.632 53 W HA 0.608 5.324 4.660 0.094 0.000 0.328 53 W C -0.412 176.004 176.519 -0.171 0.000 1.044 53 W CA -1.484 55.756 57.345 -0.174 0.000 1.225 53 W CB 0.960 30.435 29.460 0.026 0.000 1.396 53 W HN 0.483 nan 8.180 nan 0.000 0.499 54 Y N 1.359 121.813 120.300 0.256 0.000 2.480 54 Y HA -0.097 4.425 4.550 -0.047 0.000 0.338 54 Y C 1.657 177.686 175.900 0.214 0.000 1.220 54 Y CA 0.421 58.626 58.100 0.175 0.000 1.430 54 Y CB 0.261 38.824 38.460 0.172 0.000 1.311 54 Y HN 0.420 nan 8.280 nan 0.000 0.575 55 D N 0.969 121.603 120.400 0.391 0.000 2.077 55 D HA -0.048 4.644 4.640 0.087 0.000 0.196 55 D C 1.035 177.527 176.300 0.320 0.000 0.986 55 D CA 1.988 56.211 54.000 0.371 0.000 0.829 55 D CB 0.271 41.383 40.800 0.520 0.000 0.983 55 D HN 0.621 nan 8.370 nan 0.000 0.453 56 A N -1.392 121.595 122.820 0.279 0.000 2.905 56 A HA 0.592 4.965 4.320 0.087 0.000 0.193 56 A C 1.488 179.175 177.584 0.173 0.000 1.268 56 A CA 0.199 52.380 52.037 0.240 0.000 1.416 56 A CB -0.266 18.853 19.000 0.198 0.000 1.753 56 A HN 0.168 nan 8.150 nan 0.000 0.583 57 G N 0.610 109.460 108.800 0.083 0.000 3.284 57 G HA2 0.374 4.387 3.960 0.087 0.000 0.236 57 G HA3 0.374 4.387 3.960 0.087 0.000 0.236 57 G C -0.046 174.525 174.900 -0.549 0.000 1.158 57 G CA 0.901 45.874 45.100 -0.210 0.000 0.774 57 G HN 0.713 nan 8.290 nan 0.000 0.545 58 D N -1.673 118.486 120.400 -0.401 0.000 2.616 58 D HA 0.255 4.948 4.640 0.087 0.000 0.260 58 D C -0.005 175.887 176.300 -0.681 0.000 1.158 58 D CA -0.847 52.842 54.000 -0.519 0.000 1.085 58 D CB 0.503 41.260 40.800 -0.071 0.000 1.222 58 D HN 0.048 nan 8.370 nan 0.000 0.626 59 H N -1.320 117.653 119.070 -0.162 0.000 2.662 59 H HA 0.326 4.918 4.556 0.059 0.000 0.268 59 H C -0.249 175.065 175.328 -0.023 0.000 1.152 59 H CA -0.301 55.507 56.048 -0.401 0.000 1.072 59 H CB 0.347 29.703 29.762 -0.677 0.000 1.660 59 H HN 0.037 nan 8.280 nan 0.000 0.584 60 V N 1.678 121.602 119.914 0.017 0.000 2.732 60 V HA 0.090 4.263 4.120 0.087 0.000 0.297 60 V C 0.558 176.569 176.094 -0.138 0.000 1.060 60 V CA -0.305 61.856 62.300 -0.232 0.000 1.038 60 V CB 1.502 32.835 31.823 -0.817 0.000 1.003 60 V HN 0.166 nan 8.190 nan 0.000 0.481 61 K N 3.996 124.297 120.400 -0.166 0.000 2.299 61 K HA 0.441 4.813 4.320 0.087 0.000 0.268 61 K C -1.308 175.276 176.600 -0.027 0.000 1.075 61 K CA -0.070 56.198 56.287 -0.033 0.000 0.936 61 K CB 0.559 33.021 32.500 -0.064 0.000 1.228 61 K HN 0.423 nan 8.250 nan 0.000 0.454 62 F N 2.229 122.280 119.950 0.169 0.000 2.313 62 F HA 0.232 4.801 4.527 0.071 0.000 0.369 62 F C 1.229 177.157 175.800 0.214 0.000 1.109 62 F CA -0.709 57.380 58.000 0.149 0.000 1.132 62 F CB 0.664 39.638 39.000 -0.043 0.000 1.291 62 F HN 0.534 nan 8.300 nan 0.000 0.496 63 N N 1.973 120.995 118.700 0.537 0.000 2.381 63 N HA -0.164 4.629 4.740 0.087 0.000 0.182 63 N C 1.867 177.615 175.510 0.397 0.000 1.025 63 N CA 0.352 53.739 53.050 0.562 0.000 0.888 63 N CB 0.192 39.040 38.487 0.601 0.000 0.965 63 N HN 0.446 nan 8.380 nan 0.000 0.438 64 L N 2.670 124.094 121.223 0.335 0.000 1.988 64 L HA -0.015 4.378 4.340 0.087 0.000 0.207 64 L C -1.000 176.013 176.870 0.238 0.000 1.071 64 L CA 1.945 56.929 54.840 0.240 0.000 0.744 64 L CB -1.241 40.965 42.059 0.245 0.000 0.893 64 L HN 0.040 nan 8.230 nan 0.000 0.433 65 P HA -0.177 nan 4.420 nan 0.000 0.222 65 P C 2.023 179.552 177.300 0.382 0.000 1.153 65 P CA 1.494 64.644 63.100 0.084 0.000 0.798 65 P CB -0.171 31.176 31.700 -0.587 0.000 0.796 66 M N 0.865 120.704 119.600 0.398 0.000 2.117 66 M HA -0.122 4.410 4.480 0.087 0.000 0.262 66 M C 2.167 178.906 176.300 0.733 0.000 1.065 66 M CA 2.442 58.122 55.300 0.633 0.000 1.114 66 M CB -0.308 32.700 32.600 0.679 0.000 1.361 66 M HN 0.005 nan 8.290 nan 0.000 0.408 67 S N -0.721 115.291 115.700 0.520 0.000 2.414 67 S HA -0.184 4.339 4.470 0.087 0.000 0.227 67 S C 1.823 176.627 174.600 0.340 0.000 1.022 67 S CA 0.805 59.134 58.200 0.216 0.000 0.958 67 S CB -1.083 61.909 63.200 -0.347 0.000 0.797 67 S HN 0.683 nan 8.310 nan 0.000 0.493 68 Y N 3.132 123.617 120.300 0.309 0.000 2.128 68 Y HA -0.151 4.445 4.550 0.077 0.000 0.284 68 Y C 2.390 178.523 175.900 0.388 0.000 1.154 68 Y CA 2.052 60.367 58.100 0.357 0.000 1.149 68 Y CB -1.145 37.538 38.460 0.371 0.000 0.976 68 Y HN 0.255 nan 8.280 nan 0.000 0.505 69 T N 0.067 114.850 114.554 0.382 0.000 2.652 69 T HA -0.225 4.177 4.350 0.087 0.000 0.267 69 T C 2.100 176.910 174.700 0.184 0.000 1.039 69 T CA 2.370 64.615 62.100 0.242 0.000 1.153 69 T CB -0.723 68.395 68.868 0.417 0.000 0.863 69 T HN 0.618 nan 8.240 nan 0.000 0.428 70 S N 2.035 117.967 115.700 0.387 0.000 2.402 70 S HA 0.039 4.562 4.470 0.087 0.000 0.229 70 S C 2.426 177.104 174.600 0.129 0.000 1.021 70 S CA 0.869 59.254 58.200 0.309 0.000 0.974 70 S CB -0.645 62.770 63.200 0.357 0.000 0.800 70 S HN 0.516 nan 8.310 nan 0.000 0.484 71 A N 2.373 125.256 122.820 0.104 0.000 1.902 71 A HA 0.033 4.405 4.320 0.087 0.000 0.217 71 A C 2.323 179.957 177.584 0.084 0.000 1.181 71 A CA 1.680 53.695 52.037 -0.036 0.000 0.623 71 A CB -0.637 18.436 19.000 0.122 0.000 0.818 71 A HN 0.462 nan 8.150 nan 0.000 0.443 72 M N -0.513 119.177 119.600 0.150 0.000 2.175 72 M HA -0.013 4.519 4.480 0.087 0.000 0.264 72 M C 2.143 178.545 176.300 0.169 0.000 1.063 72 M CA 1.168 56.626 55.300 0.262 0.000 1.119 72 M CB -1.271 31.306 32.600 -0.038 0.000 1.377 72 M HN 0.399 nan 8.290 nan 0.000 0.415 73 L N -0.350 120.904 121.223 0.051 0.000 2.056 73 L HA -0.147 4.246 4.340 0.087 0.000 0.207 73 L C 2.730 179.617 176.870 0.028 0.000 1.078 73 L CA 1.135 55.976 54.840 0.002 0.000 0.749 73 L CB -0.932 41.110 42.059 -0.029 0.000 0.901 73 L HN 0.249 nan 8.230 nan 0.000 0.433 74 A N -0.632 122.207 122.820 0.031 0.000 1.930 74 A HA -0.254 4.118 4.320 0.087 0.000 0.217 74 A C 2.038 179.714 177.584 0.153 0.000 1.175 74 A CA 1.268 53.304 52.037 -0.002 0.000 0.627 74 A CB -0.933 17.974 19.000 -0.155 0.000 0.815 74 A HN 0.623 nan 8.150 nan 0.000 0.443 75 W N 1.160 122.459 121.300 -0.001 0.000 2.335 75 W HA -0.180 4.530 4.660 0.083 0.000 0.311 75 W C 2.645 179.489 176.519 0.542 0.000 1.213 75 W CA 1.479 59.058 57.345 0.389 0.000 1.274 75 W CB -0.982 28.856 29.460 0.631 0.000 1.148 75 W HN 0.344 nan 8.180 nan 0.000 0.498 76 S N 0.066 116.039 115.700 0.455 0.000 2.370 76 S HA -0.229 4.293 4.470 0.087 0.000 0.226 76 S C 1.994 176.809 174.600 0.358 0.000 1.033 76 S CA 1.680 60.055 58.200 0.292 0.000 1.011 76 S CB -0.791 62.405 63.200 -0.007 0.000 0.852 76 S HN 0.195 nan 8.310 nan 0.000 0.457 77 L N 0.732 122.057 121.223 0.169 0.000 2.141 77 L HA 0.033 4.425 4.340 0.087 0.000 0.209 77 L C 2.033 179.048 176.870 0.242 0.000 1.094 77 L CA 1.988 56.851 54.840 0.037 0.000 0.763 77 L CB -1.187 40.741 42.059 -0.219 0.000 0.908 77 L HN 0.584 nan 8.230 nan 0.000 0.437 78 Y N 0.069 120.510 120.300 0.236 0.000 2.242 78 Y HA -0.149 4.453 4.550 0.086 0.000 0.291 78 Y C 2.279 178.366 175.900 0.311 0.000 1.137 78 Y CA 1.865 60.142 58.100 0.295 0.000 1.181 78 Y CB -0.004 38.736 38.460 0.466 0.000 0.989 78 Y HN 0.267 nan 8.280 nan 0.000 0.527 79 E N -0.286 120.089 120.200 0.292 0.000 2.112 79 E HA -0.080 4.323 4.350 0.087 0.000 0.190 79 E C 0.136 176.800 176.600 0.107 0.000 0.979 79 E CA 1.121 57.595 56.400 0.123 0.000 0.814 79 E CB -0.001 29.831 29.700 0.219 0.000 0.762 79 E HN 0.566 nan 8.360 nan 0.000 0.460 80 D N 0.342 120.864 120.400 0.204 0.000 2.963 80 D HA 0.060 4.752 4.640 0.087 0.000 0.361 80 D C 0.908 177.366 176.300 0.263 0.000 1.317 80 D CA -0.081 54.029 54.000 0.183 0.000 0.832 80 D CB 0.758 41.641 40.800 0.138 0.000 1.135 80 D HN 0.018 nan 8.370 nan 0.000 0.476 81 K N 1.261 121.794 120.400 0.221 0.000 2.152 81 K HA -0.173 4.200 4.320 0.087 0.000 0.206 81 K C 1.514 178.229 176.600 0.192 0.000 1.048 81 K CA 1.580 58.008 56.287 0.235 0.000 0.933 81 K CB 0.325 32.901 32.500 0.127 0.000 0.721 81 K HN 0.096 nan 8.250 nan 0.000 0.447 82 D N 0.509 120.986 120.400 0.129 0.000 2.149 82 D HA -0.200 4.492 4.640 0.087 0.000 0.198 82 D C 1.686 178.056 176.300 0.116 0.000 0.990 82 D CA 1.479 55.542 54.000 0.105 0.000 0.839 82 D CB -0.379 40.468 40.800 0.078 0.000 0.948 82 D HN 0.286 nan 8.370 nan 0.000 0.460 83 A N -0.023 122.849 122.820 0.087 0.000 1.898 83 A HA -0.127 4.245 4.320 0.087 0.000 0.216 83 A C 2.155 179.685 177.584 -0.090 0.000 1.181 83 A CA 1.042 53.118 52.037 0.066 0.000 0.620 83 A CB -1.091 17.864 19.000 -0.076 0.000 0.819 83 A HN 0.243 nan 8.150 nan 0.000 0.442 84 Y N 0.656 120.990 120.300 0.057 0.000 2.200 84 Y HA -0.172 4.429 4.550 0.085 0.000 0.290 84 Y C 2.281 178.193 175.900 0.021 0.000 1.137 84 Y CA 1.490 59.594 58.100 0.008 0.000 1.163 84 Y CB -0.328 38.139 38.460 0.011 0.000 0.988 84 Y HN 0.299 nan 8.280 nan 0.000 0.518 85 D N 0.053 120.557 120.400 0.175 0.000 2.097 85 D HA -0.140 4.553 4.640 0.087 0.000 0.195 85 D C 1.938 178.302 176.300 0.105 0.000 0.989 85 D CA 1.377 55.448 54.000 0.119 0.000 0.827 85 D CB -0.239 40.621 40.800 0.100 0.000 0.966 85 D HN 0.284 nan 8.370 nan 0.000 0.456 86 K N 0.436 120.917 120.400 0.134 0.000 2.097 86 K HA -0.053 4.319 4.320 0.087 0.000 0.205 86 K C 2.035 178.734 176.600 0.164 0.000 1.050 86 K CA 1.235 57.626 56.287 0.174 0.000 0.938 86 K CB -0.017 32.635 32.500 0.252 0.000 0.718 86 K HN 0.103 nan 8.250 nan 0.000 0.442 87 S N -0.530 115.184 115.700 0.024 0.000 2.603 87 S HA 0.079 4.602 4.470 0.087 0.000 0.220 87 S C 1.366 175.936 174.600 -0.050 0.000 0.967 87 S CA 0.370 58.444 58.200 -0.210 0.000 0.920 87 S CB 0.181 62.929 63.200 -0.753 0.000 0.773 87 S HN 0.421 nan 8.310 nan 0.000 0.529 88 G N 1.279 110.105 108.800 0.044 0.000 2.168 88 G HA2 -0.249 3.764 3.960 0.087 0.000 0.257 88 G HA3 -0.249 3.764 3.960 0.087 0.000 0.257 88 G C 0.650 175.660 174.900 0.183 0.000 0.997 88 G CA 0.483 45.642 45.100 0.100 0.000 0.708 88 G HN 0.530 nan 8.290 nan 0.000 0.520 89 Q N -0.478 119.433 119.800 0.185 0.000 2.282 89 Q HA 0.122 4.514 4.340 0.087 0.000 0.206 89 Q C 2.324 178.516 176.000 0.319 0.000 0.878 89 Q CA 0.995 57.003 55.803 0.341 0.000 0.944 89 Q CB -0.208 28.678 28.738 0.246 0.000 1.100 89 Q HN 0.521 nan 8.270 nan 0.000 0.509 90 T N 1.750 116.430 114.554 0.210 0.000 2.665 90 T HA -0.195 4.208 4.350 0.087 0.000 0.268 90 T C 1.683 176.358 174.700 -0.041 0.000 1.035 90 T CA 1.650 63.797 62.100 0.079 0.000 1.151 90 T CB 0.021 68.918 68.868 0.048 0.000 0.862 90 T HN 0.335 nan 8.240 nan 0.000 0.438 91 K N 0.107 120.439 120.400 -0.113 0.000 2.063 91 K HA -0.112 4.260 4.320 0.087 0.000 0.208 91 K C 2.153 178.626 176.600 -0.212 0.000 1.048 91 K CA 1.617 57.762 56.287 -0.236 0.000 0.928 91 K CB -0.383 31.871 32.500 -0.410 0.000 0.713 91 K HN 0.482 nan 8.250 nan 0.000 0.442 92 Y N 0.741 121.054 120.300 0.021 0.000 2.200 92 Y HA -0.133 4.468 4.550 0.085 0.000 0.290 92 Y C 2.290 178.211 175.900 0.035 0.000 1.137 92 Y CA 0.823 58.940 58.100 0.029 0.000 1.163 92 Y CB -0.190 38.293 38.460 0.038 0.000 0.988 92 Y HN 0.033 nan 8.280 nan 0.000 0.518 93 I N -0.415 120.245 120.570 0.149 0.000 2.439 93 I HA -0.277 3.945 4.170 0.087 0.000 0.251 93 I C 2.010 178.141 176.117 0.024 0.000 1.139 93 I CA 1.183 62.506 61.300 0.039 0.000 1.438 93 I CB -0.016 37.870 38.000 -0.189 0.000 1.085 93 I HN 0.261 nan 8.210 nan 0.000 0.427 94 M N 0.069 119.652 119.600 -0.028 0.000 2.175 94 M HA -0.212 4.320 4.480 0.087 0.000 0.264 94 M C 1.591 178.034 176.300 0.238 0.000 1.063 94 M CA 1.621 56.929 55.300 0.014 0.000 1.119 94 M CB -0.523 31.951 32.600 -0.210 0.000 1.377 94 M HN 0.162 nan 8.290 nan 0.000 0.415 95 D N 0.214 120.706 120.400 0.155 0.000 2.144 95 D HA -0.081 4.611 4.640 0.087 0.000 0.199 95 D C 2.007 178.452 176.300 0.241 0.000 0.984 95 D CA 1.454 55.561 54.000 0.178 0.000 0.834 95 D CB -0.473 40.394 40.800 0.111 0.000 0.955 95 D HN 0.429 nan 8.370 nan 0.000 0.465 96 G N 0.593 109.547 108.800 0.256 0.000 2.402 96 G HA2 -0.173 3.839 3.960 0.087 0.000 0.216 96 G HA3 -0.173 3.839 3.960 0.087 0.000 0.216 96 G C 1.791 176.906 174.900 0.358 0.000 1.162 96 G CA 0.182 45.518 45.100 0.393 0.000 0.777 96 G HN 0.256 nan 8.290 nan 0.000 0.539 97 I N 0.372 121.108 120.570 0.276 0.000 2.226 97 I HA -0.145 4.078 4.170 0.087 0.000 0.245 97 I C 2.682 178.882 176.117 0.138 0.000 1.100 97 I CA 1.384 62.822 61.300 0.231 0.000 1.374 97 I CB -0.107 38.071 38.000 0.297 0.000 1.057 97 I HN 0.135 nan 8.210 nan 0.000 0.413 98 K N 0.385 120.883 120.400 0.164 0.000 2.148 98 K HA -0.225 4.147 4.320 0.087 0.000 0.204 98 K C 2.220 178.739 176.600 -0.135 0.000 1.050 98 K CA 1.104 57.351 56.287 -0.068 0.000 0.942 98 K CB -0.214 32.169 32.500 -0.196 0.000 0.724 98 K HN 0.424 nan 8.250 nan 0.000 0.446 99 W N 1.226 122.378 121.300 -0.248 0.000 2.355 99 W HA -0.220 4.495 4.660 0.092 0.000 0.309 99 W C 1.800 177.931 176.519 -0.647 0.000 1.206 99 W CA 2.054 59.164 57.345 -0.391 0.000 1.284 99 W CB -0.290 28.963 29.460 -0.345 0.000 1.145 99 W HN 0.209 nan 8.180 nan 0.000 0.502 100 A N 0.775 123.162 122.820 -0.721 0.000 1.873 100 A HA -0.227 4.145 4.320 0.087 0.000 0.215 100 A C 1.804 178.845 177.584 -0.905 0.000 1.186 100 A CA 1.669 53.070 52.037 -1.061 0.000 0.616 100 A CB -1.189 17.166 19.000 -1.075 0.000 0.823 100 A HN 0.359 nan 8.150 nan 0.000 0.442 101 N N 0.217 118.680 118.700 -0.394 0.000 2.309 101 N HA -0.118 4.674 4.740 0.087 0.000 0.182 101 N C 0.773 176.171 175.510 -0.188 0.000 1.018 101 N CA 1.319 54.286 53.050 -0.139 0.000 0.876 101 N CB -0.303 38.196 38.487 0.020 0.000 0.972 101 N HN 0.397 nan 8.380 nan 0.000 0.434 102 D N 0.106 120.348 120.400 -0.264 0.000 2.178 102 D HA -0.146 4.546 4.640 0.087 0.000 0.202 102 D C 1.733 177.836 176.300 -0.328 0.000 0.974 102 D CA 0.635 54.475 54.000 -0.267 0.000 0.841 102 D CB -0.244 40.321 40.800 -0.391 0.000 0.953 102 D HN 0.361 nan 8.370 nan 0.000 0.478 103 Y N 0.497 120.438 120.300 -0.598 0.000 2.220 103 Y HA -0.174 4.449 4.550 0.122 0.000 0.291 103 Y C 1.824 177.533 175.900 -0.318 0.000 1.129 103 Y CA 1.263 59.032 58.100 -0.550 0.000 1.161 103 Y CB -0.519 37.500 38.460 -0.734 0.000 0.997 103 Y HN -0.192 nan 8.280 nan 0.000 0.522 104 F N 0.344 120.115 119.950 -0.298 0.000 2.171 104 F HA -0.191 4.389 4.527 0.088 0.000 0.300 104 F C 2.321 177.985 175.800 -0.227 0.000 1.090 104 F CA 1.090 58.948 58.000 -0.237 0.000 1.293 104 F CB -1.171 37.797 39.000 -0.053 0.000 1.013 104 F HN 0.099 nan 8.300 nan 0.000 0.486 105 I N -0.077 120.398 120.570 -0.159 0.000 2.226 105 I HA -0.305 3.917 4.170 0.087 0.000 0.245 105 I C 2.303 178.209 176.117 -0.352 0.000 1.100 105 I CA 1.368 62.409 61.300 -0.432 0.000 1.374 105 I CB -0.431 37.291 38.000 -0.462 0.000 1.057 105 I HN 0.075 nan 8.210 nan 0.000 0.413 106 K N -0.055 120.178 120.400 -0.279 0.000 2.097 106 K HA -0.159 4.213 4.320 0.087 0.000 0.206 106 K C 2.048 178.547 176.600 -0.169 0.000 1.049 106 K CA 1.364 57.517 56.287 -0.223 0.000 0.933 106 K CB -0.282 32.073 32.500 -0.241 0.000 0.717 106 K HN 0.386 nan 8.250 nan 0.000 0.442 107 C N 1.023 120.200 119.300 -0.205 0.000 2.491 107 C HA -0.019 4.493 4.460 0.087 0.000 0.277 107 C C 1.161 176.260 174.990 0.181 0.000 1.455 107 C CA 0.105 59.070 59.018 -0.087 0.000 1.758 107 C CB -1.398 26.174 27.740 -0.281 0.000 1.745 107 C HN 0.414 nan 8.230 nan 0.000 0.558 108 N N 0.835 119.647 118.700 0.186 0.000 2.990 108 N HA 0.105 4.897 4.740 0.087 0.000 0.288 108 N C -1.697 173.932 175.510 0.199 0.000 1.624 108 N CA -0.988 52.224 53.050 0.270 0.000 0.961 108 N CB 0.890 39.563 38.487 0.310 0.000 1.259 108 N HN 0.259 nan 8.380 nan 0.000 0.489 109 P HA -0.036 nan 4.420 nan 0.000 0.220 109 P C 0.314 177.685 177.300 0.118 0.000 1.148 109 P CA 1.105 64.277 63.100 0.119 0.000 0.803 109 P CB 0.442 32.205 31.700 0.106 0.000 0.782 110 T N -1.138 113.487 114.554 0.118 0.000 2.923 110 T HA 0.473 4.875 4.350 0.087 0.000 0.311 110 T C -3.086 171.657 174.700 0.070 0.000 1.183 110 T CA -2.105 60.042 62.100 0.079 0.000 1.020 110 T CB 1.431 70.334 68.868 0.058 0.000 1.165 110 T HN -0.330 nan 8.240 nan 0.000 0.482 111 P HA 0.298 nan 4.420 nan 0.000 0.262 111 P C 0.814 178.129 177.300 0.024 0.000 1.182 111 P CA 1.274 64.387 63.100 0.023 0.000 0.761 111 P CB 0.342 32.042 31.700 -0.001 0.000 0.795 112 G N 1.086 109.900 108.800 0.023 0.000 2.175 112 G HA2 -0.176 3.836 3.960 0.087 0.000 0.244 112 G HA3 -0.176 3.836 3.960 0.087 0.000 0.244 112 G C -0.107 174.805 174.900 0.020 0.000 0.982 112 G CA -0.176 44.931 45.100 0.012 0.000 0.641 112 G HN 0.546 nan 8.290 nan 0.000 0.527 113 V N 0.431 120.371 119.914 0.043 0.000 2.588 113 V HA 0.709 4.881 4.120 0.087 0.000 0.304 113 V C -0.885 175.265 176.094 0.094 0.000 1.042 113 V CA -0.949 61.360 62.300 0.015 0.000 0.877 113 V CB 1.895 33.714 31.823 -0.008 0.000 0.996 113 V HN 0.421 nan 8.190 nan 0.000 0.425 114 Y N 4.989 125.213 120.300 -0.128 0.000 2.332 114 Y HA 0.573 5.173 4.550 0.084 0.000 0.325 114 Y C -1.169 174.669 175.900 -0.103 0.000 1.054 114 Y CA -1.387 56.678 58.100 -0.058 0.000 1.119 114 Y CB 1.324 39.789 38.460 0.009 0.000 1.168 114 Y HN 0.609 nan 8.280 nan 0.000 0.439 115 Y N 6.744 126.746 120.300 -0.497 0.000 2.393 115 Y HA 0.137 4.738 4.550 0.085 0.000 0.338 115 Y C 0.410 175.869 175.900 -0.734 0.000 1.029 115 Y CA 0.197 58.034 58.100 -0.438 0.000 1.239 115 Y CB 0.473 38.743 38.460 -0.318 0.000 1.170 115 Y HN 0.701 nan 8.280 nan 0.000 0.515 116 Y N -0.210 119.940 120.300 -0.249 0.000 2.481 116 Y HA 0.430 5.032 4.550 0.086 0.000 0.247 116 Y C 0.024 176.062 175.900 0.229 0.000 1.151 116 Y CA -0.534 57.537 58.100 -0.049 0.000 1.238 116 Y CB 0.419 39.008 38.460 0.214 0.000 1.179 116 Y HN 0.531 nan 8.280 nan 0.000 0.524 117 Q N 0.803 120.504 119.800 -0.166 0.000 2.386 117 Q HA 0.626 5.018 4.340 0.087 0.000 0.274 117 Q C -2.396 173.644 176.000 0.068 0.000 1.011 117 Q CA -0.859 54.943 55.803 -0.002 0.000 0.867 117 Q CB 2.886 31.562 28.738 -0.103 0.000 1.409 117 Q HN 0.076 nan 8.270 nan 0.000 0.395 118 V N 2.295 122.236 119.914 0.045 0.000 2.569 118 V HA 0.926 5.099 4.120 0.087 0.000 0.301 118 V C -0.065 176.007 176.094 -0.036 0.000 1.044 118 V CA 0.283 62.588 62.300 0.009 0.000 0.874 118 V CB 1.295 33.122 31.823 0.006 0.000 1.002 118 V HN 1.025 nan 8.190 nan 0.000 0.424 119 G N 3.123 111.921 108.800 -0.003 0.000 2.592 119 G HA2 0.069 4.082 3.960 0.087 0.000 0.685 119 G HA3 0.069 4.082 3.960 0.087 0.000 0.685 119 G C -1.481 173.419 174.900 0.001 0.000 1.278 119 G CA -0.470 44.601 45.100 -0.048 0.000 0.822 119 G HN 0.806 nan 8.290 nan 0.000 0.652 120 D N 0.747 121.136 120.400 -0.018 0.000 2.344 120 D HA 0.515 5.208 4.640 0.087 0.000 0.239 120 D C 1.526 177.712 176.300 -0.189 0.000 1.064 120 D CA 0.388 54.384 54.000 -0.008 0.000 0.829 120 D CB 1.339 42.189 40.800 0.084 0.000 1.129 120 D HN 0.701 nan 8.370 nan 0.000 0.506 121 G N 3.150 111.744 108.800 -0.343 0.000 2.469 121 G HA2 -0.258 3.754 3.960 0.087 0.000 0.219 121 G HA3 -0.258 3.754 3.960 0.087 0.000 0.219 121 G C 1.292 175.956 174.900 -0.394 0.000 1.150 121 G CA 1.096 45.765 45.100 -0.718 0.000 0.763 121 G HN 0.598 nan 8.290 nan 0.000 0.561 122 G N 0.565 109.335 108.800 -0.051 0.000 2.418 122 G HA2 -0.144 3.868 3.960 0.087 0.000 0.217 122 G HA3 -0.144 3.868 3.960 0.087 0.000 0.217 122 G C 1.843 176.776 174.900 0.055 0.000 1.158 122 G CA 1.121 46.254 45.100 0.055 0.000 0.771 122 G HN 0.489 nan 8.290 nan 0.000 0.545 123 K N 0.024 120.440 120.400 0.026 0.000 2.062 123 K HA -0.025 4.348 4.320 0.087 0.000 0.205 123 K C 2.130 178.777 176.600 0.077 0.000 1.051 123 K CA 1.242 57.557 56.287 0.047 0.000 0.941 123 K CB -0.127 32.384 32.500 0.018 0.000 0.719 123 K HN 0.295 nan 8.250 nan 0.000 0.440 124 D N 0.382 120.799 120.400 0.028 0.000 2.117 124 D HA -0.124 4.569 4.640 0.087 0.000 0.198 124 D C 1.548 178.031 176.300 0.304 0.000 0.982 124 D CA 1.161 55.232 54.000 0.118 0.000 0.828 124 D CB 0.153 40.963 40.800 0.016 0.000 0.967 124 D HN 0.340 nan 8.370 nan 0.000 0.464 125 H N -1.138 118.006 119.070 0.124 0.000 2.529 125 H HA 0.052 4.657 4.556 0.081 0.000 0.277 125 H C 1.565 177.022 175.328 0.215 0.000 0.999 125 H CA 0.655 56.803 56.048 0.167 0.000 1.256 125 H CB 0.236 30.100 29.762 0.171 0.000 1.402 125 H HN 0.143 nan 8.280 nan 0.000 0.566 126 S N -0.445 115.453 115.700 0.329 0.000 2.701 126 S HA -0.055 4.468 4.470 0.087 0.000 0.220 126 S C -0.114 174.704 174.600 0.364 0.000 0.954 126 S CA -0.357 58.013 58.200 0.284 0.000 0.936 126 S CB -0.328 62.998 63.200 0.209 0.000 0.777 126 S HN 0.404 nan 8.310 nan 0.000 0.518 127 W N 0.747 122.153 121.300 0.176 0.000 2.998 127 W HA 0.564 5.269 4.660 0.075 0.000 0.335 127 W C -1.987 174.655 176.519 0.205 0.000 1.110 127 W CA -1.458 55.988 57.345 0.168 0.000 1.230 127 W CB 0.913 30.442 29.460 0.115 0.000 1.405 127 W HN 0.169 nan 8.180 nan 0.000 0.493 128 W N 8.065 128.997 121.300 -0.613 0.000 2.363 128 W HA 0.581 5.306 4.660 0.110 0.000 0.314 128 W C -0.686 175.157 176.519 -1.128 0.000 0.994 128 W CA -0.339 56.617 57.345 -0.647 0.000 1.449 128 W CB 0.950 30.202 29.460 -0.346 0.000 1.248 128 W HN 0.768 nan 8.180 nan 0.000 0.409 129 G N 5.541 113.289 108.800 -1.753 0.000 2.608 129 G HA2 0.435 4.448 3.960 0.087 0.000 0.291 129 G HA3 0.435 4.448 3.960 0.087 0.000 0.291 129 G C -3.267 171.172 174.900 -0.769 0.000 1.425 129 G CA -0.932 43.270 45.100 -1.497 0.000 0.787 129 G HN -0.014 nan 8.290 nan 0.000 0.484 130 P HA 0.293 nan 4.420 nan 0.000 0.275 130 P C 1.006 178.313 177.300 0.012 0.000 1.227 130 P CA 0.544 63.627 63.100 -0.028 0.000 0.781 130 P CB 1.649 33.369 31.700 0.034 0.000 0.906 131 A N 3.869 126.506 122.820 -0.305 0.000 1.927 131 A HA -0.267 4.105 4.320 0.087 0.000 0.220 131 A C 1.934 179.371 177.584 -0.245 0.000 1.185 131 A CA 2.077 53.698 52.037 -0.694 0.000 0.639 131 A CB -1.382 17.275 19.000 -0.572 0.000 0.820 131 A HN 0.549 nan 8.150 nan 0.000 0.451 132 E N -0.780 119.378 120.200 -0.071 0.000 2.219 132 E HA -0.109 4.293 4.350 0.087 0.000 0.198 132 E C 1.412 177.990 176.600 -0.038 0.000 0.998 132 E CA 1.423 57.809 56.400 -0.022 0.000 0.818 132 E CB -0.259 29.456 29.700 0.026 0.000 0.741 132 E HN 0.767 nan 8.360 nan 0.000 0.477 133 V N -2.689 117.224 119.914 -0.001 0.000 3.070 133 V HA 0.323 4.495 4.120 0.087 0.000 0.345 133 V C 0.321 176.213 176.094 -0.337 0.000 1.403 133 V CA -0.476 61.768 62.300 -0.094 0.000 1.155 133 V CB -0.495 31.387 31.823 0.099 0.000 1.140 133 V HN 0.011 nan 8.190 nan 0.000 0.505 134 M N 1.643 121.012 119.600 -0.385 0.000 2.248 134 M HA 0.166 4.698 4.480 0.087 0.000 0.343 134 M C 0.970 176.900 176.300 -0.618 0.000 1.243 134 M CA 0.818 55.701 55.300 -0.697 0.000 1.025 134 M CB 0.729 33.085 32.600 -0.406 0.000 1.759 134 M HN 0.362 nan 8.290 nan 0.000 0.452 135 Q N 2.104 121.469 119.800 -0.726 0.000 2.245 135 Q HA 0.186 4.578 4.340 0.087 0.000 0.236 135 Q C 0.229 176.025 176.000 -0.340 0.000 0.842 135 Q CA 0.238 55.742 55.803 -0.498 0.000 0.945 135 Q CB 0.419 28.860 28.738 -0.496 0.000 1.122 135 Q HN 0.731 nan 8.270 nan 0.000 0.506 136 M N 0.263 119.660 119.600 -0.339 0.000 2.227 136 M HA 0.354 4.887 4.480 0.087 0.000 0.316 136 M C -0.116 176.094 176.300 -0.150 0.000 1.144 136 M CA 0.020 55.199 55.300 -0.201 0.000 1.121 136 M CB 0.272 32.780 32.600 -0.153 0.000 1.440 136 M HN -0.146 nan 8.290 nan 0.000 0.473 137 E N 1.089 121.226 120.200 -0.105 0.000 2.398 137 E HA 0.186 4.588 4.350 0.087 0.000 0.263 137 E C -0.602 175.947 176.600 -0.085 0.000 1.046 137 E CA 0.174 56.518 56.400 -0.093 0.000 0.908 137 E CB 0.561 30.217 29.700 -0.073 0.000 0.963 137 E HN 0.493 nan 8.360 nan 0.000 0.431 138 R N 3.101 123.544 120.500 -0.096 0.000 2.585 138 R HA 0.228 4.620 4.340 0.087 0.000 0.278 138 R C -2.368 173.856 176.300 -0.126 0.000 1.663 138 R CA -1.635 54.414 56.100 -0.085 0.000 1.592 138 R CB 0.910 31.164 30.300 -0.077 0.000 1.200 138 R HN 0.395 nan 8.270 nan 0.000 0.611 139 P HA 0.028 nan 4.420 nan 0.000 0.269 139 P C -0.479 176.516 177.300 -0.509 0.000 1.209 139 P CA 0.031 62.918 63.100 -0.354 0.000 0.776 139 P CB 1.239 32.690 31.700 -0.415 0.000 0.876 140 S N 1.548 116.901 115.700 -0.578 0.000 2.525 140 S HA 0.647 5.170 4.470 0.087 0.000 0.290 140 S C -0.463 173.756 174.600 -0.636 0.000 1.152 140 S CA -0.219 57.722 58.200 -0.432 0.000 1.072 140 S CB 0.169 63.170 63.200 -0.333 0.000 1.027 140 S HN 0.287 nan 8.310 nan 0.000 0.500 141 F N 1.762 121.665 119.950 -0.078 0.000 2.565 141 F HA 0.575 5.151 4.527 0.082 0.000 0.313 141 F C 0.173 175.806 175.800 -0.278 0.000 1.091 141 F CA -0.967 56.908 58.000 -0.209 0.000 0.915 141 F CB 1.837 40.531 39.000 -0.511 0.000 1.208 141 F HN 0.450 nan 8.300 nan 0.000 0.453 142 K N 0.683 121.107 120.400 0.041 0.000 2.444 142 K HA 0.923 5.296 4.320 0.087 0.000 0.252 142 K C -1.619 175.123 176.600 0.237 0.000 0.993 142 K CA -1.035 55.191 56.287 -0.102 0.000 0.847 142 K CB 2.511 34.519 32.500 -0.820 0.000 1.340 142 K HN 0.468 nan 8.250 nan 0.000 0.446 143 V N -1.413 118.613 119.914 0.187 0.000 2.919 143 V HA 0.735 4.907 4.120 0.087 0.000 0.316 143 V C -1.251 174.865 176.094 0.037 0.000 1.077 143 V CA -0.522 61.848 62.300 0.118 0.000 0.977 143 V CB 1.325 33.194 31.823 0.077 0.000 1.039 143 V HN 1.127 nan 8.190 nan 0.000 0.441 144 D N 1.578 121.984 120.400 0.011 0.000 2.838 144 D HA 0.597 5.289 4.640 0.087 0.000 0.334 144 D C 0.789 177.074 176.300 -0.024 0.000 1.315 144 D CA -0.024 53.971 54.000 -0.008 0.000 0.917 144 D CB 1.041 41.831 40.800 -0.017 0.000 1.435 144 D HN 0.784 nan 8.370 nan 0.000 0.517 145 A N -0.078 122.725 122.820 -0.028 0.000 1.978 145 A HA -0.114 4.258 4.320 0.087 0.000 0.220 145 A C 1.971 179.534 177.584 -0.035 0.000 1.170 145 A CA 3.005 55.019 52.037 -0.039 0.000 0.636 145 A CB -1.167 17.814 19.000 -0.032 0.000 0.810 145 A HN 0.734 nan 8.150 nan 0.000 0.448 146 S N -1.308 114.380 115.700 -0.020 0.000 2.470 146 S HA 0.090 4.612 4.470 0.087 0.000 0.225 146 S C 0.711 175.306 174.600 -0.008 0.000 1.006 146 S CA 0.662 58.855 58.200 -0.012 0.000 0.934 146 S CB -0.054 63.144 63.200 -0.002 0.000 0.778 146 S HN 0.482 nan 8.310 nan 0.000 0.517 147 K N 2.680 123.077 120.400 -0.005 0.000 2.827 147 K HA 0.388 4.761 4.320 0.087 0.000 0.186 147 K C -3.042 173.550 176.600 -0.014 0.000 1.093 147 K CA -1.885 54.405 56.287 0.006 0.000 0.993 147 K CB 2.050 34.576 32.500 0.042 0.000 1.199 147 K HN 0.283 nan 8.250 nan 0.000 0.598 148 P HA 0.078 nan 4.420 nan 0.000 0.272 148 P C -0.138 177.092 177.300 -0.116 0.000 1.223 148 P CA -0.140 62.901 63.100 -0.099 0.000 0.784 148 P CB 1.252 32.860 31.700 -0.154 0.000 0.923 149 G N 0.666 109.375 108.800 -0.151 0.000 4.142 149 G HA2 0.218 4.230 3.960 0.087 0.000 0.310 149 G HA3 0.218 4.230 3.960 0.087 0.000 0.310 149 G C 0.818 175.564 174.900 -0.257 0.000 1.384 149 G CA -0.169 44.814 45.100 -0.196 0.000 0.838 149 G HN 0.339 nan 8.290 nan 0.000 0.512 150 S N 0.978 116.465 115.700 -0.356 0.000 2.359 150 S HA -0.156 4.366 4.470 0.087 0.000 0.224 150 S C 2.837 177.297 174.600 -0.232 0.000 1.035 150 S CA 1.717 59.677 58.200 -0.400 0.000 1.018 150 S CB -0.016 62.694 63.200 -0.816 0.000 0.876 150 S HN 0.791 nan 8.310 nan 0.000 0.448 151 A N 0.750 123.467 122.820 -0.171 0.000 1.865 151 A HA -0.084 4.289 4.320 0.087 0.000 0.217 151 A C 2.358 179.861 177.584 -0.136 0.000 1.191 151 A CA 1.809 53.794 52.037 -0.086 0.000 0.623 151 A CB -1.143 17.810 19.000 -0.079 0.000 0.826 151 A HN 0.368 nan 8.150 nan 0.000 0.444 152 V N -0.861 118.879 119.914 -0.290 0.000 2.515 152 V HA -0.230 3.942 4.120 0.087 0.000 0.250 152 V C 2.468 178.501 176.094 -0.101 0.000 1.058 152 V CA 2.259 64.467 62.300 -0.152 0.000 1.064 152 V CB -0.698 31.032 31.823 -0.155 0.000 0.675 152 V HN 0.703 nan 8.190 nan 0.000 0.461 153 C N 0.058 119.257 119.300 -0.169 0.000 2.453 153 C HA 0.017 4.529 4.460 0.087 0.000 0.277 153 C C 3.030 177.886 174.990 -0.223 0.000 1.262 153 C CA 0.917 59.750 59.018 -0.309 0.000 1.718 153 C CB -1.302 26.292 27.740 -0.243 0.000 2.031 153 C HN 0.696 nan 8.230 nan 0.000 0.480 154 A N -0.326 122.434 122.820 -0.100 0.000 1.898 154 A HA -0.170 4.202 4.320 0.087 0.000 0.216 154 A C 2.316 179.947 177.584 0.079 0.000 1.181 154 A CA 2.123 54.186 52.037 0.043 0.000 0.620 154 A CB -0.999 18.054 19.000 0.088 0.000 0.819 154 A HN 0.509 nan 8.150 nan 0.000 0.442 155 S N -0.860 114.883 115.700 0.072 0.000 2.370 155 S HA -0.151 4.371 4.470 0.087 0.000 0.226 155 S C 2.028 176.618 174.600 -0.018 0.000 1.033 155 S CA 2.278 60.571 58.200 0.155 0.000 1.011 155 S CB -0.555 62.740 63.200 0.159 0.000 0.852 155 S HN 0.627 nan 8.310 nan 0.000 0.457 156 T N 1.815 116.242 114.554 -0.212 0.000 2.857 156 T HA 0.112 4.514 4.350 0.087 0.000 0.266 156 T C 2.094 176.613 174.700 -0.302 0.000 1.048 156 T CA 1.133 62.959 62.100 -0.457 0.000 1.139 156 T CB -0.637 67.832 68.868 -0.664 0.000 0.874 156 T HN 0.510 nan 8.240 nan 0.000 0.455 157 A N 1.563 124.263 122.820 -0.201 0.000 1.940 157 A HA 0.117 4.489 4.320 0.087 0.000 0.219 157 A C 2.630 180.123 177.584 -0.151 0.000 1.176 157 A CA 1.838 53.798 52.037 -0.128 0.000 0.631 157 A CB -1.070 17.930 19.000 0.001 0.000 0.814 157 A HN 0.504 nan 8.150 nan 0.000 0.446 158 A N -0.758 121.986 122.820 -0.127 0.000 1.902 158 A HA -0.107 4.265 4.320 0.087 0.000 0.217 158 A C 2.495 179.848 177.584 -0.384 0.000 1.181 158 A CA 2.198 54.074 52.037 -0.268 0.000 0.623 158 A CB -1.026 17.811 19.000 -0.271 0.000 0.818 158 A HN 0.612 nan 8.150 nan 0.000 0.443 159 S N -0.424 115.143 115.700 -0.221 0.000 2.359 159 S HA -0.136 4.387 4.470 0.087 0.000 0.224 159 S C 1.970 176.474 174.600 -0.161 0.000 1.035 159 S CA 1.608 59.709 58.200 -0.164 0.000 1.018 159 S CB -0.512 62.666 63.200 -0.036 0.000 0.876 159 S HN 0.469 nan 8.310 nan 0.000 0.448 160 L N 0.938 122.079 121.223 -0.138 0.000 2.046 160 L HA -0.056 4.337 4.340 0.087 0.000 0.208 160 L C 2.956 179.713 176.870 -0.187 0.000 1.077 160 L CA 1.288 56.048 54.840 -0.133 0.000 0.747 160 L CB -0.628 41.366 42.059 -0.108 0.000 0.896 160 L HN 0.445 nan 8.230 nan 0.000 0.432 161 A N -0.138 122.554 122.820 -0.213 0.000 1.898 161 A HA -0.182 4.190 4.320 0.087 0.000 0.216 161 A C 2.518 179.983 177.584 -0.197 0.000 1.181 161 A CA 1.740 53.660 52.037 -0.195 0.000 0.620 161 A CB -0.644 18.241 19.000 -0.192 0.000 0.819 161 A HN 0.506 nan 8.150 nan 0.000 0.442 162 S N 0.311 115.755 115.700 -0.427 0.000 2.383 162 S HA 0.044 4.566 4.470 0.087 0.000 0.227 162 S C 2.096 176.525 174.600 -0.285 0.000 1.026 162 S CA 1.230 59.016 58.200 -0.690 0.000 0.981 162 S CB -0.678 61.559 63.200 -1.605 0.000 0.818 162 S HN 0.854 nan 8.310 nan 0.000 0.472 163 A N 2.301 125.020 122.820 -0.168 0.000 1.902 163 A HA 0.242 4.614 4.320 0.087 0.000 0.217 163 A C 2.553 180.219 177.584 0.136 0.000 1.181 163 A CA 1.837 53.911 52.037 0.062 0.000 0.623 163 A CB -1.510 17.494 19.000 0.006 0.000 0.818 163 A HN 0.863 nan 8.150 nan 0.000 0.443 164 A N -0.546 122.255 122.820 -0.032 0.000 1.902 164 A HA -0.013 4.359 4.320 0.087 0.000 0.217 164 A C 2.229 179.853 177.584 0.066 0.000 1.181 164 A CA 1.791 53.820 52.037 -0.014 0.000 0.623 164 A CB -0.981 17.961 19.000 -0.096 0.000 0.818 164 A HN 0.401 nan 8.150 nan 0.000 0.443 165 V N 0.294 120.231 119.914 0.038 0.000 2.287 165 V HA -0.265 3.908 4.120 0.087 0.000 0.248 165 V C 2.651 178.826 176.094 0.135 0.000 1.053 165 V CA 2.205 64.552 62.300 0.078 0.000 1.027 165 V CB -0.887 30.983 31.823 0.078 0.000 0.646 165 V HN 0.639 nan 8.190 nan 0.000 0.447 166 V N -4.266 115.729 119.914 0.135 0.000 3.306 166 V HA 0.072 4.244 4.120 0.087 0.000 0.264 166 V C 1.905 177.977 176.094 -0.037 0.000 1.149 166 V CA 1.249 63.595 62.300 0.076 0.000 1.143 166 V CB -0.745 31.091 31.823 0.021 0.000 0.767 166 V HN 0.382 nan 8.190 nan 0.000 0.476 167 F N -0.168 119.822 119.950 0.067 0.000 2.731 167 F HA 0.369 4.946 4.527 0.083 0.000 0.298 167 F C 2.270 178.116 175.800 0.077 0.000 1.106 167 F CA 0.193 58.249 58.000 0.093 0.000 1.329 167 F CB 0.145 39.257 39.000 0.187 0.000 1.100 167 F HN -0.053 nan 8.300 nan 0.000 0.592 168 K N 0.850 121.371 120.400 0.201 0.000 2.044 168 K HA -0.210 4.163 4.320 0.087 0.000 0.210 168 K C 2.196 178.857 176.600 0.102 0.000 1.049 168 K CA 2.090 58.456 56.287 0.131 0.000 0.927 168 K CB -0.468 32.083 32.500 0.085 0.000 0.713 168 K HN 0.361 nan 8.250 nan 0.000 0.443 169 S N -0.297 115.450 115.700 0.078 0.000 2.428 169 S HA -0.082 4.440 4.470 0.087 0.000 0.230 169 S C 2.008 176.641 174.600 0.055 0.000 1.014 169 S CA 1.417 59.650 58.200 0.056 0.000 0.957 169 S CB -0.149 63.076 63.200 0.041 0.000 0.784 169 S HN 0.400 nan 8.310 nan 0.000 0.499 170 S N -0.172 115.566 115.700 0.064 0.000 2.492 170 S HA 0.207 4.729 4.470 0.087 0.000 0.218 170 S C 0.319 174.991 174.600 0.119 0.000 1.016 170 S CA 0.186 58.424 58.200 0.064 0.000 0.916 170 S CB 0.062 63.271 63.200 0.014 0.000 0.791 170 S HN 0.389 nan 8.310 nan 0.000 0.513 171 D N 1.613 122.129 120.400 0.193 0.000 2.714 171 D HA 0.299 4.992 4.640 0.087 0.000 0.264 171 D C -2.203 174.218 176.300 0.202 0.000 1.231 171 D CA -1.746 52.382 54.000 0.214 0.000 0.802 171 D CB 1.592 42.585 40.800 0.321 0.000 1.319 171 D HN 0.048 nan 8.370 nan 0.000 0.528 172 P HA -0.143 nan 4.420 nan 0.000 0.218 172 P C 1.329 178.675 177.300 0.077 0.000 1.148 172 P CA 1.040 64.195 63.100 0.092 0.000 0.822 172 P CB 0.365 32.103 31.700 0.063 0.000 0.784 173 T N -1.175 113.430 114.554 0.086 0.000 2.777 173 T HA -0.170 4.233 4.350 0.087 0.000 0.266 173 T C 1.763 176.517 174.700 0.092 0.000 1.040 173 T CA 1.077 63.219 62.100 0.071 0.000 1.141 173 T CB -1.062 67.845 68.868 0.066 0.000 0.868 173 T HN 0.145 nan 8.240 nan 0.000 0.444 174 Y N 1.606 121.892 120.300 -0.024 0.000 2.200 174 Y HA 0.013 4.613 4.550 0.084 0.000 0.290 174 Y C 2.557 178.415 175.900 -0.070 0.000 1.137 174 Y CA 0.846 58.897 58.100 -0.083 0.000 1.163 174 Y CB -0.310 38.050 38.460 -0.166 0.000 0.988 174 Y HN 0.193 nan 8.280 nan 0.000 0.518 175 A N 0.316 123.115 122.820 -0.035 0.000 1.902 175 A HA -0.271 4.101 4.320 0.087 0.000 0.217 175 A C 2.149 179.652 177.584 -0.134 0.000 1.181 175 A CA 1.957 53.932 52.037 -0.103 0.000 0.623 175 A CB -0.896 18.131 19.000 0.044 0.000 0.818 175 A HN 0.672 nan 8.150 nan 0.000 0.443 176 E N -0.194 119.964 120.200 -0.070 0.000 2.110 176 E HA -0.239 4.163 4.350 0.087 0.000 0.193 176 E C 2.066 178.614 176.600 -0.086 0.000 0.988 176 E CA 1.480 57.843 56.400 -0.061 0.000 0.804 176 E CB -0.142 29.544 29.700 -0.023 0.000 0.745 176 E HN 0.633 nan 8.360 nan 0.000 0.458 177 K N 0.009 120.350 120.400 -0.099 0.000 2.057 177 K HA -0.139 4.234 4.320 0.087 0.000 0.207 177 K C 2.167 178.722 176.600 -0.074 0.000 1.049 177 K CA 1.532 57.784 56.287 -0.059 0.000 0.931 177 K CB -0.202 32.282 32.500 -0.026 0.000 0.714 177 K HN 0.238 nan 8.250 nan 0.000 0.440 178 C N 0.702 119.827 119.300 -0.291 0.000 2.413 178 C HA -0.089 4.423 4.460 0.087 0.000 0.276 178 C C 2.501 177.404 174.990 -0.145 0.000 1.236 178 C CA 0.604 59.451 59.018 -0.285 0.000 1.735 178 C CB -0.715 26.744 27.740 -0.467 0.000 2.031 178 C HN 0.507 nan 8.230 nan 0.000 0.474 179 I N 0.509 120.990 120.570 -0.149 0.000 2.226 179 I HA -0.219 4.004 4.170 0.087 0.000 0.245 179 I C 2.719 178.775 176.117 -0.102 0.000 1.100 179 I CA 1.800 63.025 61.300 -0.125 0.000 1.374 179 I CB -0.561 37.374 38.000 -0.109 0.000 1.057 179 I HN 0.329 nan 8.210 nan 0.000 0.413 180 S N -0.040 115.596 115.700 -0.108 0.000 2.359 180 S HA -0.246 4.277 4.470 0.087 0.000 0.224 180 S C 2.128 176.601 174.600 -0.212 0.000 1.035 180 S CA 1.496 59.600 58.200 -0.160 0.000 1.018 180 S CB -0.379 62.690 63.200 -0.219 0.000 0.876 180 S HN 0.445 nan 8.310 nan 0.000 0.448 181 H N 0.472 119.495 119.070 -0.077 0.000 2.428 181 H HA 0.157 4.767 4.556 0.090 0.000 0.296 181 H C 2.492 177.771 175.328 -0.082 0.000 1.062 181 H CA 1.113 57.121 56.048 -0.067 0.000 1.350 181 H CB -0.579 29.142 29.762 -0.068 0.000 1.403 181 H HN 0.548 nan 8.280 nan 0.000 0.533 182 A N 1.685 124.500 122.820 -0.008 0.000 1.902 182 A HA -0.184 4.188 4.320 0.087 0.000 0.217 182 A C 2.353 179.925 177.584 -0.019 0.000 1.181 182 A CA 1.505 53.505 52.037 -0.062 0.000 0.623 182 A CB -0.301 18.618 19.000 -0.134 0.000 0.818 182 A HN 0.295 nan 8.150 nan 0.000 0.443 183 K N -0.387 120.000 120.400 -0.021 0.000 2.063 183 K HA -0.162 4.210 4.320 0.087 0.000 0.208 183 K C 2.095 178.764 176.600 0.115 0.000 1.048 183 K CA 1.384 57.717 56.287 0.077 0.000 0.928 183 K CB -0.259 32.281 32.500 0.067 0.000 0.713 183 K HN 0.617 nan 8.250 nan 0.000 0.442 184 N N 1.008 119.726 118.700 0.031 0.000 2.142 184 N HA -0.123 4.669 4.740 0.087 0.000 0.186 184 N C 1.832 177.343 175.510 0.002 0.000 1.023 184 N CA 0.849 53.909 53.050 0.016 0.000 0.852 184 N CB 0.088 38.567 38.487 -0.013 0.000 0.998 184 N HN 0.104 nan 8.380 nan 0.000 0.424 185 L N -0.117 121.090 121.223 -0.026 0.000 2.093 185 L HA -0.129 4.263 4.340 0.087 0.000 0.208 185 L C 2.383 179.218 176.870 -0.059 0.000 1.085 185 L CA 0.847 55.617 54.840 -0.116 0.000 0.755 185 L CB -0.587 41.313 42.059 -0.264 0.000 0.904 185 L HN 0.164 nan 8.230 nan 0.000 0.435 186 F N 1.519 121.411 119.950 -0.097 0.000 2.113 186 F HA -0.249 4.330 4.527 0.085 0.000 0.297 186 F C 2.176 177.975 175.800 -0.002 0.000 1.103 186 F CA 1.972 59.946 58.000 -0.042 0.000 1.248 186 F CB -0.273 38.726 39.000 -0.001 0.000 0.999 186 F HN 0.101 nan 8.300 nan 0.000 0.475 187 D N -0.066 120.311 120.400 -0.039 0.000 2.117 187 D HA -0.235 4.457 4.640 0.087 0.000 0.197 187 D C 2.240 178.428 176.300 -0.187 0.000 0.987 187 D CA 1.901 55.828 54.000 -0.122 0.000 0.829 187 D CB -0.134 40.681 40.800 0.025 0.000 0.961 187 D HN 0.365 nan 8.370 nan 0.000 0.460 188 M N -0.041 119.474 119.600 -0.142 0.000 2.080 188 M HA -0.156 4.376 4.480 0.087 0.000 0.260 188 M C 2.360 178.526 176.300 -0.223 0.000 1.068 188 M CA 1.730 56.942 55.300 -0.146 0.000 1.109 188 M CB -0.297 32.239 32.600 -0.106 0.000 1.342 188 M HN 0.108 nan 8.290 nan 0.000 0.405 189 A N 0.082 122.734 122.820 -0.281 0.000 1.877 189 A HA -0.243 4.129 4.320 0.087 0.000 0.216 189 A C 1.779 179.114 177.584 -0.416 0.000 1.186 189 A CA 2.366 54.194 52.037 -0.347 0.000 0.620 189 A CB -0.973 17.845 19.000 -0.303 0.000 0.822 189 A HN 0.507 nan 8.150 nan 0.000 0.443 190 D N -0.741 119.357 120.400 -0.504 0.000 2.097 190 D HA -0.132 4.561 4.640 0.087 0.000 0.195 190 D C 1.952 178.121 176.300 -0.218 0.000 0.989 190 D CA 1.640 55.392 54.000 -0.413 0.000 0.827 190 D CB -0.108 40.330 40.800 -0.603 0.000 0.966 190 D HN 0.456 nan 8.370 nan 0.000 0.456 191 K N -0.423 119.855 120.400 -0.203 0.000 2.155 191 K HA 0.055 4.428 4.320 0.087 0.000 0.203 191 K C 2.042 178.558 176.600 -0.140 0.000 1.052 191 K CA 0.973 57.184 56.287 -0.126 0.000 0.948 191 K CB 0.003 32.443 32.500 -0.100 0.000 0.728 191 K HN 0.124 nan 8.250 nan 0.000 0.448 192 A N 1.221 123.917 122.820 -0.207 0.000 1.898 192 A HA -0.063 4.310 4.320 0.087 0.000 0.214 192 A C 0.357 177.747 177.584 -0.323 0.000 1.183 192 A CA 0.600 52.498 52.037 -0.232 0.000 0.622 192 A CB -0.105 18.745 19.000 -0.250 0.000 0.824 192 A HN 0.235 nan 8.150 nan 0.000 0.444 193 K N -0.152 119.945 120.400 -0.506 0.000 3.490 193 K HA -0.152 4.220 4.320 0.087 0.000 0.273 193 K C -0.260 175.750 176.600 -0.984 0.000 0.916 193 K CA 0.759 56.549 56.287 -0.828 0.000 0.718 193 K CB -1.682 30.701 32.500 -0.196 0.000 1.477 193 K HN 0.499 nan 8.250 nan 0.000 0.452 194 S N -0.388 114.651 115.700 -1.101 0.000 2.543 194 S HA 0.279 4.801 4.470 0.087 0.000 0.274 194 S C -0.973 173.355 174.600 -0.454 0.000 1.149 194 S CA -0.892 56.950 58.200 -0.597 0.000 0.866 194 S CB 1.549 64.596 63.200 -0.255 0.000 1.111 194 S HN 0.195 nan 8.310 nan 0.000 0.457 195 D N 2.286 122.585 120.400 -0.169 0.000 2.440 195 D HA 0.320 5.013 4.640 0.087 0.000 0.216 195 D C 1.682 178.001 176.300 0.031 0.000 1.150 195 D CA 0.498 54.473 54.000 -0.042 0.000 0.832 195 D CB 0.662 41.524 40.800 0.103 0.000 0.992 195 D HN 0.567 nan 8.370 nan 0.000 0.502 196 A N 0.632 123.447 122.820 -0.009 0.000 1.986 196 A HA -0.118 4.255 4.320 0.087 0.000 0.220 196 A C 2.152 179.745 177.584 0.016 0.000 1.171 196 A CA 2.003 54.047 52.037 0.011 0.000 0.640 196 A CB -0.625 18.372 19.000 -0.005 0.000 0.811 196 A HN 0.297 nan 8.150 nan 0.000 0.451 197 G N -3.143 105.658 108.800 0.001 0.000 3.042 197 G HA2 0.157 4.169 3.960 0.087 0.000 0.212 197 G HA3 0.157 4.169 3.960 0.087 0.000 0.212 197 G C 0.375 175.271 174.900 -0.006 0.000 1.166 197 G CA 0.251 45.361 45.100 0.015 0.000 0.767 197 G HN 0.478 nan 8.290 nan 0.000 0.546 198 Y N 2.996 123.173 120.300 -0.204 0.000 2.636 198 Y HA 0.370 4.969 4.550 0.082 0.000 0.341 198 Y C 1.389 177.217 175.900 -0.120 0.000 1.169 198 Y CA -0.250 57.622 58.100 -0.381 0.000 1.498 198 Y CB 0.404 38.678 38.460 -0.310 0.000 1.362 198 Y HN 0.068 nan 8.280 nan 0.000 0.494 199 T N -0.292 114.133 114.554 -0.214 0.000 2.954 199 T HA 0.230 4.632 4.350 0.087 0.000 0.252 199 T C 1.788 176.385 174.700 -0.172 0.000 0.983 199 T CA 0.438 62.442 62.100 -0.160 0.000 0.941 199 T CB -0.115 68.731 68.868 -0.036 0.000 1.141 199 T HN 0.413 nan 8.240 nan 0.000 0.500 200 A N 1.446 124.180 122.820 -0.143 0.000 2.121 200 A HA 0.564 4.936 4.320 0.087 0.000 0.218 200 A C 2.310 179.832 177.584 -0.104 0.000 1.154 200 A CA 1.228 53.022 52.037 -0.405 0.000 0.679 200 A CB -0.856 17.389 19.000 -1.259 0.000 0.795 200 A HN 0.777 nan 8.150 nan 0.000 0.458 201 A N -0.625 122.168 122.820 -0.045 0.000 2.345 201 A HA 0.414 4.787 4.320 0.087 0.000 0.225 201 A C 1.142 178.763 177.584 0.063 0.000 1.243 201 A CA 0.535 52.674 52.037 0.169 0.000 0.875 201 A CB -0.510 18.563 19.000 0.122 0.000 0.929 201 A HN 0.413 nan 8.150 nan 0.000 0.502 202 S N -0.103 115.565 115.700 -0.054 0.000 2.544 202 S HA 0.369 4.891 4.470 0.087 0.000 0.290 202 S C 1.478 175.955 174.600 -0.205 0.000 1.276 202 S CA 1.162 59.303 58.200 -0.097 0.000 1.075 202 S CB -0.057 63.089 63.200 -0.090 0.000 0.849 202 S HN 1.841 nan 8.310 nan 0.000 0.494 203 G N 4.091 112.732 108.800 -0.265 0.000 2.241 203 G HA2 -0.290 3.723 3.960 0.087 0.000 0.244 203 G HA3 -0.290 3.723 3.960 0.087 0.000 0.244 203 G C 0.480 174.982 174.900 -0.663 0.000 0.998 203 G CA 0.645 45.467 45.100 -0.464 0.000 0.621 203 G HN 0.750 nan 8.290 nan 0.000 0.519 204 Y N -1.732 118.376 120.300 -0.320 0.000 2.447 204 Y HA 0.505 5.112 4.550 0.094 0.000 0.286 204 Y C 1.332 176.569 175.900 -1.106 0.000 1.153 204 Y CA 0.604 58.314 58.100 -0.650 0.000 1.241 204 Y CB 0.535 38.586 38.460 -0.682 0.000 1.284 204 Y HN 0.148 nan 8.280 nan 0.000 0.520 205 Y N 0.241 120.345 120.300 -0.326 0.000 2.614 205 Y HA 0.357 4.959 4.550 0.087 0.000 0.296 205 Y C -0.021 175.964 175.900 0.142 0.000 0.942 205 Y CA -1.174 56.690 58.100 -0.394 0.000 1.111 205 Y CB 0.566 38.625 38.460 -0.668 0.000 1.182 205 Y HN -0.164 nan 8.280 nan 0.000 0.624 206 S N 0.680 116.521 115.700 0.235 0.000 2.558 206 S HA 0.062 4.584 4.470 0.087 0.000 0.288 206 S C 0.499 175.407 174.600 0.512 0.000 1.318 206 S CA -0.014 58.369 58.200 0.305 0.000 1.056 206 S CB 0.763 64.044 63.200 0.135 0.000 0.853 206 S HN 0.442 nan 8.310 nan 0.000 0.505 207 S N 1.523 117.526 115.700 0.504 0.000 2.475 207 S HA 0.318 4.840 4.470 0.087 0.000 0.281 207 S C 0.876 175.581 174.600 0.175 0.000 1.198 207 S CA -0.615 57.794 58.200 0.348 0.000 1.063 207 S CB 0.555 63.895 63.200 0.233 0.000 0.972 207 S HN 0.741 nan 8.310 nan 0.000 0.486 208 S N 2.576 118.312 115.700 0.059 0.000 2.554 208 S HA 0.367 4.889 4.470 0.087 0.000 0.226 208 S C 0.043 174.605 174.600 -0.064 0.000 0.980 208 S CA 0.039 58.227 58.200 -0.021 0.000 0.939 208 S CB -0.394 62.742 63.200 -0.105 0.000 0.832 208 S HN 1.083 nan 8.310 nan 0.000 0.486 209 S N 0.355 116.027 115.700 -0.047 0.000 2.558 209 S HA 0.600 5.122 4.470 0.087 0.000 0.277 209 S C -0.496 174.054 174.600 -0.083 0.000 1.143 209 S CA -0.800 57.316 58.200 -0.139 0.000 0.865 209 S CB 0.371 63.468 63.200 -0.172 0.000 1.102 209 S HN 0.575 nan 8.310 nan 0.000 0.454 210 F N -1.235 118.656 119.950 -0.097 0.000 2.876 210 F HA 0.486 5.064 4.527 0.085 0.000 0.344 210 F C 1.070 176.748 175.800 -0.203 0.000 1.029 210 F CA -0.608 57.285 58.000 -0.178 0.000 1.154 210 F CB -0.329 38.514 39.000 -0.263 0.000 1.040 210 F HN 0.567 nan 8.300 nan 0.000 0.576 211 Y N 2.898 122.954 120.300 -0.406 0.000 2.352 211 Y HA -0.156 4.447 4.550 0.088 0.000 0.292 211 Y C 2.348 178.303 175.900 0.091 0.000 1.136 211 Y CA 1.529 59.569 58.100 -0.099 0.000 1.227 211 Y CB -0.262 38.186 38.460 -0.019 0.000 0.991 211 Y HN 0.249 nan 8.280 nan 0.000 0.545 212 D N -0.100 120.314 120.400 0.024 0.000 2.097 212 D HA -0.185 4.508 4.640 0.087 0.000 0.197 212 D C 1.069 177.389 176.300 0.033 0.000 0.984 212 D CA 1.676 55.541 54.000 -0.226 0.000 0.826 212 D CB -0.777 39.790 40.800 -0.389 0.000 0.973 212 D HN 0.342 nan 8.370 nan 0.000 0.460 213 D N 0.657 121.096 120.400 0.066 0.000 2.144 213 D HA -0.067 4.626 4.640 0.087 0.000 0.199 213 D C 2.323 178.773 176.300 0.250 0.000 0.984 213 D CA 0.712 54.825 54.000 0.187 0.000 0.834 213 D CB -0.175 40.707 40.800 0.136 0.000 0.955 213 D HN 0.165 nan 8.370 nan 0.000 0.465 214 L N 0.408 121.697 121.223 0.110 0.000 2.012 214 L HA -0.192 4.200 4.340 0.087 0.000 0.210 214 L C 2.396 179.460 176.870 0.323 0.000 1.073 214 L CA 0.973 55.820 54.840 0.012 0.000 0.748 214 L CB -0.329 41.272 42.059 -0.763 0.000 0.891 214 L HN 0.037 nan 8.230 nan 0.000 0.431 215 S N -1.135 114.842 115.700 0.462 0.000 2.356 215 S HA -0.219 4.304 4.470 0.087 0.000 0.223 215 S C 1.563 176.433 174.600 0.450 0.000 1.032 215 S CA 1.195 59.791 58.200 0.660 0.000 1.005 215 S CB -0.408 63.334 63.200 0.904 0.000 0.867 215 S HN 0.552 nan 8.310 nan 0.000 0.449 216 W N 2.379 123.786 121.300 0.180 0.000 2.335 216 W HA -0.235 4.474 4.660 0.082 0.000 0.311 216 W C 2.373 178.998 176.519 0.176 0.000 1.213 216 W CA 1.371 58.791 57.345 0.123 0.000 1.274 216 W CB -0.490 29.045 29.460 0.126 0.000 1.148 216 W HN 0.347 nan 8.180 nan 0.000 0.498 217 A N 1.068 124.038 122.820 0.250 0.000 1.877 217 A HA -0.118 4.254 4.320 0.087 0.000 0.216 217 A C 2.143 179.626 177.584 -0.169 0.000 1.186 217 A CA 2.744 54.808 52.037 0.045 0.000 0.620 217 A CB -1.423 17.718 19.000 0.236 0.000 0.822 217 A HN 0.372 nan 8.150 nan 0.000 0.443 218 A N -0.664 122.113 122.820 -0.071 0.000 1.908 218 A HA -0.025 4.348 4.320 0.087 0.000 0.218 218 A C 2.251 179.744 177.584 -0.151 0.000 1.181 218 A CA 1.842 53.760 52.037 -0.198 0.000 0.627 218 A CB -0.965 18.174 19.000 0.230 0.000 0.818 218 A HN 0.392 nan 8.150 nan 0.000 0.445 219 V N -2.166 117.662 119.914 -0.142 0.000 2.295 219 V HA -0.291 3.881 4.120 0.087 0.000 0.246 219 V C 2.259 178.067 176.094 -0.477 0.000 1.049 219 V CA 1.942 64.064 62.300 -0.297 0.000 1.024 219 V CB -0.933 30.622 31.823 -0.447 0.000 0.648 219 V HN 0.811 nan 8.190 nan 0.000 0.447 220 W N -0.542 120.490 121.300 -0.446 0.000 2.402 220 W HA -0.052 4.665 4.660 0.095 0.000 0.286 220 W C 2.285 178.535 176.519 -0.449 0.000 1.221 220 W CA 0.631 57.666 57.345 -0.517 0.000 1.257 220 W CB -0.303 28.768 29.460 -0.649 0.000 1.120 220 W HN 0.158 nan 8.180 nan 0.000 0.551 221 L N -1.017 120.002 121.223 -0.339 0.000 2.141 221 L HA -0.251 4.142 4.340 0.087 0.000 0.209 221 L C 2.375 179.007 176.870 -0.396 0.000 1.094 221 L CA 1.106 55.592 54.840 -0.591 0.000 0.763 221 L CB -0.825 40.434 42.059 -1.333 0.000 0.908 221 L HN 0.072 nan 8.230 nan 0.000 0.437 222 Y N 0.589 120.697 120.300 -0.321 0.000 2.145 222 Y HA -0.237 4.365 4.550 0.087 0.000 0.286 222 Y C 2.217 178.029 175.900 -0.146 0.000 1.145 222 Y CA 1.461 59.489 58.100 -0.119 0.000 1.148 222 Y CB -0.322 38.075 38.460 -0.105 0.000 0.981 222 Y HN 0.011 nan 8.280 nan 0.000 0.507 223 L N -0.355 120.623 121.223 -0.408 0.000 2.141 223 L HA -0.168 4.225 4.340 0.087 0.000 0.209 223 L C 2.681 179.387 176.870 -0.273 0.000 1.094 223 L CA 1.123 55.690 54.840 -0.456 0.000 0.763 223 L CB -0.831 40.929 42.059 -0.498 0.000 0.908 223 L HN 0.342 nan 8.230 nan 0.000 0.437 224 A N -0.394 122.308 122.820 -0.196 0.000 1.970 224 A HA -0.125 4.248 4.320 0.087 0.000 0.216 224 A C 2.297 179.808 177.584 -0.122 0.000 1.170 224 A CA 1.802 53.761 52.037 -0.131 0.000 0.645 224 A CB -0.480 18.439 19.000 -0.134 0.000 0.816 224 A HN 0.479 nan 8.150 nan 0.000 0.447 225 T N -5.276 109.198 114.554 -0.134 0.000 2.990 225 T HA 0.101 4.503 4.350 0.087 0.000 0.250 225 T C 0.651 175.325 174.700 -0.044 0.000 1.041 225 T CA 0.583 62.652 62.100 -0.053 0.000 1.010 225 T CB -0.157 68.732 68.868 0.035 0.000 1.003 225 T HN 0.407 nan 8.240 nan 0.000 0.499 226 N N 1.795 120.402 118.700 -0.155 0.000 2.782 226 N HA -0.133 4.659 4.740 0.087 0.000 0.251 226 N C -0.951 174.591 175.510 0.052 0.000 1.101 226 N CA 1.227 54.164 53.050 -0.189 0.000 0.764 226 N CB -1.369 37.053 38.487 -0.108 0.000 1.122 226 N HN 0.623 nan 8.380 nan 0.000 0.561 227 D N 0.681 121.198 120.400 0.195 0.000 2.396 227 D HA 0.279 4.971 4.640 0.087 0.000 0.225 227 D C 1.125 177.644 176.300 0.365 0.000 1.121 227 D CA -0.144 54.001 54.000 0.242 0.000 0.853 227 D CB 0.702 41.631 40.800 0.215 0.000 1.043 227 D HN 0.185 nan 8.370 nan 0.000 0.500 228 S N 1.764 117.620 115.700 0.259 0.000 2.500 228 S HA -0.164 4.359 4.470 0.087 0.000 0.239 228 S C 1.732 176.276 174.600 -0.093 0.000 0.989 228 S CA 0.802 59.023 58.200 0.036 0.000 0.951 228 S CB -0.336 62.861 63.200 -0.005 0.000 0.759 228 S HN 0.488 nan 8.310 nan 0.000 0.523 229 T N 1.504 116.001 114.554 -0.094 0.000 2.699 229 T HA -0.147 4.255 4.350 0.087 0.000 0.268 229 T C 1.221 175.754 174.700 -0.279 0.000 1.036 229 T CA 1.898 63.862 62.100 -0.227 0.000 1.147 229 T CB -0.568 68.083 68.868 -0.362 0.000 0.862 229 T HN 0.604 nan 8.240 nan 0.000 0.446 230 Y N 0.401 120.676 120.300 -0.042 0.000 2.373 230 Y HA 0.107 4.711 4.550 0.089 0.000 0.293 230 Y C 2.063 177.863 175.900 -0.167 0.000 1.129 230 Y CA -0.012 58.034 58.100 -0.089 0.000 1.226 230 Y CB -0.548 37.856 38.460 -0.092 0.000 1.000 230 Y HN 0.113 nan 8.280 nan 0.000 0.549 231 L N 0.225 121.317 121.223 -0.218 0.000 2.056 231 L HA -0.178 4.214 4.340 0.087 0.000 0.207 231 L C 1.645 178.373 176.870 -0.236 0.000 1.078 231 L CA 1.865 56.449 54.840 -0.426 0.000 0.749 231 L CB -0.738 40.772 42.059 -0.915 0.000 0.901 231 L HN 0.050 nan 8.230 nan 0.000 0.433 232 D N -0.258 120.023 120.400 -0.198 0.000 2.097 232 D HA -0.182 4.511 4.640 0.087 0.000 0.195 232 D C 2.150 178.352 176.300 -0.164 0.000 0.989 232 D CA 1.281 55.186 54.000 -0.157 0.000 0.827 232 D CB -0.047 40.671 40.800 -0.137 0.000 0.966 232 D HN 0.381 nan 8.370 nan 0.000 0.456 233 K N 0.647 120.971 120.400 -0.127 0.000 2.026 233 K HA -0.068 4.304 4.320 0.087 0.000 0.208 233 K C 2.179 178.614 176.600 -0.274 0.000 1.048 233 K CA 1.137 57.322 56.287 -0.170 0.000 0.929 233 K CB -0.157 32.444 32.500 0.168 0.000 0.713 233 K HN 0.032 nan 8.250 nan 0.000 0.439 234 A N 2.015 124.845 122.820 0.017 0.000 1.908 234 A HA -0.232 4.141 4.320 0.087 0.000 0.218 234 A C 1.930 179.540 177.584 0.043 0.000 1.181 234 A CA 1.674 53.813 52.037 0.170 0.000 0.627 234 A CB -0.418 18.630 19.000 0.080 0.000 0.818 234 A HN 0.336 nan 8.150 nan 0.000 0.445 235 E N 0.098 120.242 120.200 -0.094 0.000 2.152 235 E HA -0.125 4.277 4.350 0.087 0.000 0.192 235 E C 2.286 178.778 176.600 -0.180 0.000 0.983 235 E CA 1.139 57.484 56.400 -0.091 0.000 0.818 235 E CB -0.219 29.459 29.700 -0.038 0.000 0.758 235 E HN 0.805 nan 8.360 nan 0.000 0.467 236 S N 0.377 115.904 115.700 -0.288 0.000 2.419 236 S HA -0.178 4.345 4.470 0.087 0.000 0.233 236 S C 1.789 176.209 174.600 -0.299 0.000 1.016 236 S CA 0.801 58.803 58.200 -0.330 0.000 0.974 236 S CB -0.578 62.382 63.200 -0.400 0.000 0.786 236 S HN 0.369 nan 8.310 nan 0.000 0.492 237 Y N 1.231 121.518 120.300 -0.022 0.000 2.519 237 Y HA 0.175 4.778 4.550 0.089 0.000 0.287 237 Y C 2.515 178.163 175.900 -0.421 0.000 1.128 237 Y CA 0.075 58.164 58.100 -0.019 0.000 1.282 237 Y CB -0.387 38.285 38.460 0.355 0.000 1.027 237 Y HN 0.102 nan 8.280 nan 0.000 0.551 238 V N 1.223 120.771 119.914 -0.611 0.000 2.317 238 V HA -0.278 3.894 4.120 0.087 0.000 0.251 238 V C -0.517 175.138 176.094 -0.732 0.000 1.065 238 V CA 2.001 63.524 62.300 -1.295 0.000 1.049 238 V CB -1.700 29.557 31.823 -0.943 0.000 0.651 238 V HN 0.316 nan 8.190 nan 0.000 0.450 239 P HA -0.069 nan 4.420 nan 0.000 0.222 239 P C 1.108 178.243 177.300 -0.275 0.000 1.147 239 P CA 1.151 64.081 63.100 -0.283 0.000 0.790 239 P CB -0.097 31.470 31.700 -0.222 0.000 0.780 240 N N -2.433 116.044 118.700 -0.371 0.000 2.280 240 N HA -0.006 4.786 4.740 0.087 0.000 0.192 240 N C 0.133 175.539 175.510 -0.173 0.000 1.109 240 N CA 0.190 52.956 53.050 -0.474 0.000 0.855 240 N CB -0.002 37.721 38.487 -1.273 0.000 0.974 240 N HN 0.144 nan 8.380 nan 0.000 0.482 241 W N 1.792 122.951 121.300 -0.235 0.000 2.093 241 W HA 0.331 5.045 4.660 0.091 0.000 0.352 241 W C 1.355 177.702 176.519 -0.286 0.000 1.294 241 W CA -1.183 56.013 57.345 -0.248 0.000 1.290 241 W CB -0.319 28.962 29.460 -0.299 0.000 1.149 241 W HN -0.105 nan 8.180 nan 0.000 0.606 242 G N 2.445 111.170 108.800 -0.124 0.000 2.484 242 G HA2 0.182 4.194 3.960 0.087 0.000 0.235 242 G HA3 0.182 4.194 3.960 0.087 0.000 0.235 242 G C -0.121 174.701 174.900 -0.131 0.000 1.282 242 G CA -0.391 44.613 45.100 -0.160 0.000 0.857 242 G HN 0.132 nan 8.290 nan 0.000 0.571 243 K N 0.748 121.097 120.400 -0.085 0.000 2.185 243 K HA 0.312 4.685 4.320 0.087 0.000 0.240 243 K C -0.296 176.278 176.600 -0.045 0.000 0.983 243 K CA -1.083 55.179 56.287 -0.040 0.000 0.873 243 K CB 1.788 34.269 32.500 -0.031 0.000 1.118 243 K HN 0.429 nan 8.250 nan 0.000 0.441 244 E N 2.542 122.741 120.200 -0.002 0.000 1.944 244 E HA 0.007 4.410 4.350 0.087 0.000 0.272 244 E C 0.098 176.680 176.600 -0.030 0.000 1.195 244 E CA 0.772 57.149 56.400 -0.038 0.000 0.926 244 E CB -0.334 29.390 29.700 0.040 0.000 1.051 244 E HN 0.522 nan 8.360 nan 0.000 0.404 245 Q N 2.016 121.780 119.800 -0.060 0.000 1.881 245 Q HA -0.355 4.037 4.340 0.087 0.000 0.372 245 Q C 0.020 175.999 176.000 -0.034 0.000 0.737 245 Q CA 2.225 57.999 55.803 -0.048 0.000 0.914 245 Q CB -0.841 27.876 28.738 -0.036 0.000 2.970 245 Q HN 0.504 nan 8.270 nan 0.000 0.753 246 Q N 0.390 120.178 119.800 -0.020 0.000 2.175 246 Q HA 0.214 4.607 4.340 0.087 0.000 0.225 246 Q C -0.287 175.708 176.000 -0.010 0.000 0.837 246 Q CA 0.676 56.468 55.803 -0.019 0.000 1.032 246 Q CB 1.201 29.929 28.738 -0.018 0.000 1.137 246 Q HN 0.551 nan 8.270 nan 0.000 0.483 247 T N -4.339 110.216 114.554 0.001 0.000 2.770 247 T HA 0.384 4.786 4.350 0.087 0.000 0.281 247 T C 0.904 175.607 174.700 0.005 0.000 0.981 247 T CA 0.103 62.211 62.100 0.012 0.000 0.955 247 T CB 0.786 69.677 68.868 0.039 0.000 1.060 247 T HN 0.200 nan 8.240 nan 0.000 0.531 248 D N -0.457 119.946 120.400 0.005 0.000 2.328 248 D HA 0.350 5.042 4.640 0.087 0.000 0.221 248 D C 0.740 177.044 176.300 0.007 0.000 1.072 248 D CA -0.238 53.758 54.000 -0.008 0.000 0.850 248 D CB -0.485 40.304 40.800 -0.018 0.000 0.922 248 D HN 0.685 nan 8.370 nan 0.000 0.516 249 I N 0.889 121.483 120.570 0.040 0.000 2.371 249 I HA 0.270 4.492 4.170 0.087 0.000 0.290 249 I C 0.412 176.597 176.117 0.113 0.000 1.028 249 I CA -0.742 60.607 61.300 0.082 0.000 1.345 249 I CB 1.708 39.787 38.000 0.131 0.000 1.407 249 I HN 0.101 nan 8.210 nan 0.000 0.501 250 I N 5.360 126.008 120.570 0.130 0.000 2.775 250 I HA -0.034 4.189 4.170 0.087 0.000 0.290 250 I C 1.143 177.400 176.117 0.234 0.000 1.203 250 I CA 0.121 61.520 61.300 0.166 0.000 1.433 250 I CB 0.503 38.664 38.000 0.269 0.000 1.354 250 I HN 0.699 nan 8.210 nan 0.000 0.579 251 A N 6.678 129.564 122.820 0.111 0.000 2.565 251 A HA 0.016 4.388 4.320 0.087 0.000 0.237 251 A C 0.095 177.917 177.584 0.396 0.000 1.053 251 A CA 0.511 52.630 52.037 0.137 0.000 0.755 251 A CB -0.278 18.728 19.000 0.011 0.000 0.980 251 A HN 0.869 nan 8.150 nan 0.000 0.506 252 Y N -0.922 119.506 120.300 0.214 0.000 2.666 252 Y HA 0.399 5.002 4.550 0.087 0.000 0.260 252 Y C 0.838 176.745 175.900 0.011 0.000 1.089 252 Y CA -0.310 57.960 58.100 0.283 0.000 1.246 252 Y CB 0.138 38.704 38.460 0.176 0.000 1.353 252 Y HN 0.509 nan 8.280 nan 0.000 0.558 253 K N 0.507 120.536 120.400 -0.619 0.000 2.417 253 K HA 0.072 4.444 4.320 0.087 0.000 0.196 253 K C 0.053 176.501 176.600 -0.253 0.000 1.023 253 K CA -0.029 55.644 56.287 -1.025 0.000 1.122 253 K CB 0.397 32.215 32.500 -1.137 0.000 0.850 253 K HN 0.458 nan 8.250 nan 0.000 0.521 254 W N 0.036 121.240 121.300 -0.161 0.000 2.987 254 W HA 0.465 5.175 4.660 0.084 0.000 0.585 254 W C -0.440 175.949 176.519 -0.217 0.000 1.338 254 W CA -0.347 56.930 57.345 -0.113 0.000 0.939 254 W CB 1.385 30.811 29.460 -0.056 0.000 3.083 254 W HN -0.045 nan 8.180 nan 0.000 0.720 255 G N 0.717 109.256 108.800 -0.434 0.000 2.677 255 G HA2 0.305 4.317 3.960 0.087 0.000 0.291 255 G HA3 0.305 4.317 3.960 0.087 0.000 0.291 255 G C -1.749 172.944 174.900 -0.345 0.000 1.435 255 G CA -0.801 43.835 45.100 -0.773 0.000 0.826 255 G HN 0.212 nan 8.290 nan 0.000 0.491 256 Q N -0.688 118.946 119.800 -0.277 0.000 2.263 256 Q HA 0.419 4.811 4.340 0.087 0.000 0.289 256 Q C 0.244 176.309 176.000 0.109 0.000 1.061 256 Q CA 0.454 56.307 55.803 0.083 0.000 0.927 256 Q CB -0.256 28.569 28.738 0.144 0.000 1.154 256 Q HN 1.154 nan 8.270 nan 0.000 0.378 257 C N 2.941 122.251 119.300 0.017 0.000 3.295 257 C HA 0.488 5.000 4.460 0.087 0.000 0.341 257 C C 1.035 175.558 174.990 -0.779 0.000 1.418 257 C CA -0.492 58.344 59.018 -0.304 0.000 1.240 257 C CB -0.158 27.489 27.740 -0.154 0.000 1.562 257 C HN 1.121 nan 8.230 nan 0.000 0.457 258 W N 0.596 121.305 121.300 -0.984 0.000 2.364 258 W HA -0.044 4.677 4.660 0.102 0.000 0.281 258 W C 0.827 177.246 176.519 -0.167 0.000 1.219 258 W CA 2.150 59.067 57.345 -0.713 0.000 1.220 258 W CB -0.944 28.336 29.460 -0.300 0.000 1.127 258 W HN 0.842 nan 8.180 nan 0.000 0.556 259 D N 0.208 120.023 120.400 -0.975 0.000 2.346 259 D HA -0.046 4.646 4.640 0.087 0.000 0.206 259 D C -0.517 175.572 176.300 -0.353 0.000 1.001 259 D CA 0.673 54.217 54.000 -0.759 0.000 0.871 259 D CB -0.017 39.983 40.800 -1.334 0.000 0.943 259 D HN -0.100 nan 8.370 nan 0.000 0.518 260 D N -0.197 120.039 120.400 -0.274 0.000 2.386 260 D HA 0.074 4.766 4.640 0.087 0.000 0.247 260 D C 0.259 176.498 176.300 -0.101 0.000 1.336 260 D CA -0.405 53.529 54.000 -0.110 0.000 0.976 260 D CB 1.529 42.370 40.800 0.068 0.000 1.257 260 D HN -0.068 nan 8.370 nan 0.000 0.570 261 V N 2.443 122.219 119.914 -0.230 0.000 3.271 261 V HA 0.185 4.358 4.120 0.087 0.000 0.327 261 V C 1.703 177.517 176.094 -0.466 0.000 1.389 261 V CA 0.057 62.104 62.300 -0.421 0.000 1.156 261 V CB -0.438 30.911 31.823 -0.790 0.000 1.103 261 V HN 0.625 nan 8.190 nan 0.000 0.453 262 H N -0.666 118.016 119.070 -0.646 0.000 2.524 262 H HA -0.090 4.518 4.556 0.087 0.000 0.282 262 H C 1.651 176.544 175.328 -0.725 0.000 1.016 262 H CA 1.673 57.087 56.048 -1.057 0.000 1.270 262 H CB -0.466 28.235 29.762 -1.768 0.000 1.394 262 H HN 0.500 nan 8.280 nan 0.000 0.568 263 Y N 1.596 121.448 120.300 -0.746 0.000 2.163 263 Y HA -0.044 4.557 4.550 0.086 0.000 0.288 263 Y C 3.139 178.943 175.900 -0.160 0.000 1.136 263 Y CA 1.275 59.107 58.100 -0.446 0.000 1.147 263 Y CB -0.474 37.772 38.460 -0.355 0.000 0.987 263 Y HN 0.342 nan 8.280 nan 0.000 0.509 264 G N -0.471 108.321 108.800 -0.013 0.000 2.402 264 G HA2 -0.199 3.813 3.960 0.087 0.000 0.216 264 G HA3 -0.199 3.813 3.960 0.087 0.000 0.216 264 G C 1.881 176.840 174.900 0.098 0.000 1.162 264 G CA 0.883 46.030 45.100 0.078 0.000 0.777 264 G HN 0.463 nan 8.290 nan 0.000 0.539 265 A N 1.781 124.663 122.820 0.103 0.000 1.877 265 A HA -0.092 4.280 4.320 0.087 0.000 0.216 265 A C 2.251 179.893 177.584 0.097 0.000 1.186 265 A CA 2.080 54.234 52.037 0.195 0.000 0.620 265 A CB -0.533 18.599 19.000 0.220 0.000 0.822 265 A HN 0.606 nan 8.150 nan 0.000 0.443 266 E N -0.141 120.142 120.200 0.139 0.000 2.150 266 E HA -0.137 4.266 4.350 0.087 0.000 0.193 266 E C 2.024 178.687 176.600 0.105 0.000 0.985 266 E CA 1.078 57.613 56.400 0.225 0.000 0.814 266 E CB -0.463 29.500 29.700 0.437 0.000 0.752 266 E HN 0.588 nan 8.360 nan 0.000 0.466 267 L N 0.722 122.002 121.223 0.095 0.000 2.005 267 L HA -0.142 4.251 4.340 0.087 0.000 0.207 267 L C 2.558 179.438 176.870 0.016 0.000 1.072 267 L CA 1.108 56.020 54.840 0.120 0.000 0.744 267 L CB -0.125 42.086 42.059 0.254 0.000 0.895 267 L HN 0.208 nan 8.230 nan 0.000 0.433 268 L N -0.549 120.640 121.223 -0.057 0.000 2.046 268 L HA -0.259 4.134 4.340 0.087 0.000 0.208 268 L C 2.520 179.246 176.870 -0.241 0.000 1.077 268 L CA 1.117 55.836 54.840 -0.201 0.000 0.747 268 L CB -0.443 41.367 42.059 -0.415 0.000 0.896 268 L HN 0.321 nan 8.230 nan 0.000 0.432 269 L N -0.552 120.510 121.223 -0.269 0.000 2.131 269 L HA -0.199 4.194 4.340 0.087 0.000 0.210 269 L C 2.828 179.563 176.870 -0.225 0.000 1.092 269 L CA 0.984 55.574 54.840 -0.417 0.000 0.759 269 L CB -0.632 40.838 42.059 -0.981 0.000 0.903 269 L HN 0.259 nan 8.230 nan 0.000 0.435 270 A N 0.126 122.890 122.820 -0.093 0.000 1.873 270 A HA -0.193 4.179 4.320 0.087 0.000 0.215 270 A C 2.318 179.694 177.584 -0.346 0.000 1.186 270 A CA 1.458 53.511 52.037 0.026 0.000 0.616 270 A CB -0.278 18.780 19.000 0.097 0.000 0.823 270 A HN 0.289 nan 8.150 nan 0.000 0.442 271 K N -0.435 119.553 120.400 -0.688 0.000 2.148 271 K HA 0.008 4.380 4.320 0.087 0.000 0.204 271 K C 1.710 178.202 176.600 -0.181 0.000 1.050 271 K CA 1.197 56.978 56.287 -0.844 0.000 0.942 271 K CB -0.310 31.736 32.500 -0.756 0.000 0.724 271 K HN 0.469 nan 8.250 nan 0.000 0.446 272 L N 0.391 121.548 121.223 -0.110 0.000 2.341 272 L HA -0.053 4.340 4.340 0.087 0.000 0.214 272 L C 2.289 179.199 176.870 0.066 0.000 1.115 272 L CA 1.129 55.977 54.840 0.013 0.000 0.820 272 L CB -0.188 41.870 42.059 -0.002 0.000 0.944 272 L HN 0.318 nan 8.230 nan 0.000 0.452 273 T N -6.194 108.410 114.554 0.083 0.000 2.954 273 T HA 0.085 4.487 4.350 0.087 0.000 0.252 273 T C 1.034 175.858 174.700 0.208 0.000 0.983 273 T CA 0.315 62.495 62.100 0.134 0.000 0.941 273 T CB 0.097 69.061 68.868 0.160 0.000 1.141 273 T HN 0.151 nan 8.240 nan 0.000 0.500 274 N N 1.145 120.019 118.700 0.289 0.000 2.741 274 N HA -0.165 4.628 4.740 0.087 0.000 0.251 274 N C -0.776 174.916 175.510 0.303 0.000 1.112 274 N CA 0.699 53.992 53.050 0.404 0.000 0.750 274 N CB -1.561 37.135 38.487 0.349 0.000 1.119 274 N HN 0.671 nan 8.380 nan 0.000 0.561 275 K N 0.230 120.798 120.400 0.280 0.000 2.298 275 K HA 0.036 4.408 4.320 0.087 0.000 0.280 275 K C 1.163 177.828 176.600 0.110 0.000 1.032 275 K CA -0.324 56.050 56.287 0.144 0.000 0.958 275 K CB 0.890 33.423 32.500 0.055 0.000 0.978 275 K HN 0.145 nan 8.250 nan 0.000 0.472 276 Q N 2.489 122.318 119.800 0.048 0.000 2.135 276 Q HA -0.197 4.196 4.340 0.087 0.000 0.204 276 Q C 1.660 177.652 176.000 -0.013 0.000 0.981 276 Q CA 1.487 57.322 55.803 0.053 0.000 0.856 276 Q CB -0.185 28.568 28.738 0.024 0.000 0.902 276 Q HN 0.674 nan 8.270 nan 0.000 0.425 277 L N -0.546 120.568 121.223 -0.182 0.000 2.013 277 L HA -0.232 4.160 4.340 0.087 0.000 0.212 277 L C 1.718 178.477 176.870 -0.185 0.000 1.073 277 L CA 1.976 56.650 54.840 -0.276 0.000 0.753 277 L CB -0.820 40.912 42.059 -0.546 0.000 0.890 277 L HN 0.320 nan 8.230 nan 0.000 0.432 278 Y N 0.036 120.398 120.300 0.104 0.000 2.220 278 Y HA -0.115 4.488 4.550 0.088 0.000 0.291 278 Y C 2.480 178.480 175.900 0.167 0.000 1.129 278 Y CA 1.196 59.378 58.100 0.137 0.000 1.161 278 Y CB -0.835 37.697 38.460 0.120 0.000 0.997 278 Y HN 0.195 nan 8.280 nan 0.000 0.522 279 K N 0.067 120.674 120.400 0.346 0.000 2.026 279 K HA -0.177 4.195 4.320 0.087 0.000 0.208 279 K C 1.519 178.269 176.600 0.251 0.000 1.048 279 K CA 1.712 58.240 56.287 0.402 0.000 0.929 279 K CB -0.298 32.486 32.500 0.473 0.000 0.713 279 K HN 0.274 nan 8.250 nan 0.000 0.439 280 D N 0.551 121.053 120.400 0.169 0.000 2.117 280 D HA -0.092 4.600 4.640 0.087 0.000 0.197 280 D C 2.035 178.392 176.300 0.095 0.000 0.987 280 D CA 1.083 55.149 54.000 0.109 0.000 0.829 280 D CB -0.190 40.644 40.800 0.057 0.000 0.961 280 D HN 0.023 nan 8.370 nan 0.000 0.460 281 S N 0.585 116.363 115.700 0.131 0.000 2.348 281 S HA -0.136 4.386 4.470 0.087 0.000 0.221 281 S C 1.995 176.691 174.600 0.161 0.000 1.033 281 S CA 0.408 58.711 58.200 0.172 0.000 1.010 281 S CB -0.195 63.169 63.200 0.273 0.000 0.891 281 S HN 0.176 nan 8.310 nan 0.000 0.442 282 I N 2.085 122.719 120.570 0.107 0.000 2.315 282 I HA -0.130 4.092 4.170 0.087 0.000 0.248 282 I C 2.039 178.089 176.117 -0.113 0.000 1.117 282 I CA 1.461 62.745 61.300 -0.026 0.000 1.404 282 I CB -0.356 37.519 38.000 -0.208 0.000 1.071 282 I HN 0.248 nan 8.210 nan 0.000 0.419 283 E N -0.316 119.843 120.200 -0.069 0.000 2.150 283 E HA -0.237 4.165 4.350 0.087 0.000 0.193 283 E C 2.201 178.867 176.600 0.110 0.000 0.985 283 E CA 1.226 57.661 56.400 0.059 0.000 0.814 283 E CB -0.212 29.612 29.700 0.206 0.000 0.752 283 E HN 0.536 nan 8.360 nan 0.000 0.466 284 M N 1.142 120.781 119.600 0.065 0.000 2.117 284 M HA -0.187 4.345 4.480 0.087 0.000 0.262 284 M C 2.197 178.607 176.300 0.184 0.000 1.065 284 M CA 1.284 56.575 55.300 -0.016 0.000 1.114 284 M CB -0.079 32.378 32.600 -0.238 0.000 1.361 284 M HN 0.066 nan 8.290 nan 0.000 0.408 285 N N 0.343 119.211 118.700 0.279 0.000 2.080 285 N HA -0.159 4.633 4.740 0.087 0.000 0.189 285 N C 1.706 177.425 175.510 0.348 0.000 1.036 285 N CA 1.336 54.635 53.050 0.415 0.000 0.846 285 N CB -0.126 38.579 38.487 0.364 0.000 1.015 285 N HN 0.366 nan 8.380 nan 0.000 0.423 286 L N 0.742 122.008 121.223 0.071 0.000 2.131 286 L HA -0.148 4.244 4.340 0.087 0.000 0.210 286 L C 1.861 178.791 176.870 0.100 0.000 1.092 286 L CA 0.981 55.747 54.840 -0.123 0.000 0.759 286 L CB -0.447 41.217 42.059 -0.657 0.000 0.903 286 L HN 0.146 nan 8.230 nan 0.000 0.435 287 D N -0.200 120.343 120.400 0.239 0.000 2.117 287 D HA -0.207 4.485 4.640 0.087 0.000 0.198 287 D C 1.905 178.344 176.300 0.232 0.000 0.982 287 D CA 1.083 55.236 54.000 0.256 0.000 0.828 287 D CB -0.239 40.688 40.800 0.213 0.000 0.967 287 D HN 0.220 nan 8.370 nan 0.000 0.464 288 F N -0.375 119.683 119.950 0.180 0.000 2.154 288 F HA -0.203 4.376 4.527 0.086 0.000 0.301 288 F C 1.627 177.443 175.800 0.027 0.000 1.087 288 F CA 1.306 59.403 58.000 0.161 0.000 1.274 288 F CB -0.170 39.016 39.000 0.311 0.000 1.009 288 F HN -0.041 nan 8.300 nan 0.000 0.485 289 W N 0.523 121.810 121.300 -0.022 0.000 2.905 289 W HA 0.047 4.760 4.660 0.088 0.000 0.251 289 W C 2.242 178.624 176.519 -0.228 0.000 1.305 289 W CA 1.400 58.628 57.345 -0.195 0.000 1.465 289 W CB -0.311 28.963 29.460 -0.310 0.000 1.122 289 W HN 0.120 nan 8.180 nan 0.000 0.659 290 T N -5.812 108.742 114.554 -0.001 0.000 3.463 290 T HA 0.005 4.408 4.350 0.087 0.000 0.203 290 T C 1.746 176.457 174.700 0.018 0.000 0.955 290 T CA 1.239 63.358 62.100 0.030 0.000 1.230 290 T CB -0.590 68.301 68.868 0.039 0.000 1.392 290 T HN -0.073 nan 8.240 nan 0.000 0.361 291 T N -0.586 113.989 114.554 0.035 0.000 3.043 291 T HA 0.490 4.892 4.350 0.087 0.000 0.263 291 T C 1.286 175.977 174.700 -0.015 0.000 1.094 291 T CA 0.599 62.701 62.100 0.002 0.000 1.127 291 T CB -0.790 68.095 68.868 0.028 0.000 0.905 291 T HN 1.587 nan 8.240 nan 0.000 0.490 292 G N 0.407 109.205 108.800 -0.004 0.000 2.629 292 G HA2 0.259 4.272 3.960 0.087 0.000 0.686 292 G HA3 0.259 4.272 3.960 0.087 0.000 0.686 292 G C -0.774 174.181 174.900 0.092 0.000 1.232 292 G CA -0.449 44.647 45.100 -0.005 0.000 0.803 292 G HN 1.543 nan 8.290 nan 0.000 0.638 293 V N -2.046 117.972 119.914 0.174 0.000 2.888 293 V HA 0.814 4.986 4.120 0.087 0.000 0.309 293 V C 0.556 176.749 176.094 0.164 0.000 1.114 293 V CA -0.068 62.325 62.300 0.154 0.000 0.940 293 V CB 1.397 33.301 31.823 0.134 0.000 1.021 293 V HN 1.759 nan 8.190 nan 0.000 0.426 294 N N 2.968 121.724 118.700 0.093 0.000 2.707 294 N HA -0.212 4.580 4.740 0.087 0.000 0.253 294 N C 1.131 176.711 175.510 0.118 0.000 0.998 294 N CA 0.743 53.850 53.050 0.095 0.000 0.751 294 N CB -0.950 37.598 38.487 0.102 0.000 0.920 294 N HN 2.060 nan 8.380 nan 0.000 0.539 295 G N -0.751 108.106 108.800 0.095 0.000 2.166 295 G HA2 -0.368 3.644 3.960 0.087 0.000 0.260 295 G HA3 -0.368 3.644 3.960 0.087 0.000 0.260 295 G C 0.217 175.182 174.900 0.108 0.000 0.986 295 G CA 1.015 46.164 45.100 0.083 0.000 0.683 295 G HN 0.858 nan 8.290 nan 0.000 0.527 296 T N -3.040 111.617 114.554 0.172 0.000 2.887 296 T HA 0.797 5.199 4.350 0.087 0.000 0.288 296 T C -0.511 174.261 174.700 0.121 0.000 1.021 296 T CA -0.437 61.803 62.100 0.232 0.000 1.000 296 T CB 3.026 72.153 68.868 0.433 0.000 1.034 296 T HN 0.793 nan 8.240 nan 0.000 0.467 297 R N 1.324 121.735 120.500 -0.148 0.000 2.629 297 R HA 0.577 4.969 4.340 0.087 0.000 0.266 297 R C -1.300 174.413 176.300 -0.979 0.000 1.051 297 R CA -0.805 54.900 56.100 -0.657 0.000 0.895 297 R CB 2.343 32.471 30.300 -0.286 0.000 1.246 297 R HN 0.678 nan 8.270 nan 0.000 0.459 298 V N 2.711 121.717 119.914 -1.513 0.000 2.843 298 V HA 0.158 4.330 4.120 0.087 0.000 0.305 298 V C -0.090 175.764 176.094 -0.401 0.000 1.065 298 V CA 0.422 62.108 62.300 -1.023 0.000 1.116 298 V CB 1.506 32.503 31.823 -1.376 0.000 0.968 298 V HN 0.899 nan 8.190 nan 0.000 0.487 299 S N 4.938 120.504 115.700 -0.223 0.000 2.579 299 S HA 0.388 4.911 4.470 0.087 0.000 0.275 299 S C -0.952 173.620 174.600 -0.045 0.000 1.345 299 S CA 0.145 58.319 58.200 -0.043 0.000 1.031 299 S CB 0.436 63.663 63.200 0.044 0.000 0.892 299 S HN 0.621 nan 8.310 nan 0.000 0.529 300 Y N 0.574 120.822 120.300 -0.087 0.000 2.425 300 Y HA 0.347 4.950 4.550 0.089 0.000 0.344 300 Y C 0.937 176.782 175.900 -0.092 0.000 0.969 300 Y CA -0.792 57.273 58.100 -0.059 0.000 1.052 300 Y CB 1.517 39.955 38.460 -0.037 0.000 1.215 300 Y HN 0.752 nan 8.280 nan 0.000 0.451 301 T N 0.285 114.830 114.554 -0.013 0.000 2.828 301 T HA 0.195 4.597 4.350 0.087 0.000 0.290 301 T C -1.998 172.728 174.700 0.043 0.000 1.019 301 T CA -1.597 60.456 62.100 -0.078 0.000 1.031 301 T CB 1.249 70.041 68.868 -0.127 0.000 1.001 301 T HN 0.363 nan 8.240 nan 0.000 0.531 302 P HA -0.047 nan 4.420 nan 0.000 0.217 302 P C 0.964 178.328 177.300 0.107 0.000 1.148 302 P CA 1.228 64.358 63.100 0.051 0.000 0.828 302 P CB 0.050 31.764 31.700 0.023 0.000 0.783 303 K N -1.883 118.615 120.400 0.163 0.000 2.458 303 K HA 0.271 4.643 4.320 0.087 0.000 0.194 303 K C 0.982 177.783 176.600 0.335 0.000 1.024 303 K CA 0.625 57.058 56.287 0.243 0.000 1.108 303 K CB -0.146 32.524 32.500 0.284 0.000 0.846 303 K HN 0.146 nan 8.250 nan 0.000 0.518 304 G N 1.499 110.463 108.800 0.274 0.000 2.168 304 G HA2 -0.202 3.810 3.960 0.087 0.000 0.197 304 G HA3 -0.202 3.810 3.960 0.087 0.000 0.197 304 G C -0.374 174.655 174.900 0.214 0.000 0.997 304 G CA -0.485 44.813 45.100 0.329 0.000 0.658 304 G HN 0.199 nan 8.290 nan 0.000 0.513 305 L N 1.957 123.078 121.223 -0.170 0.000 2.319 305 L HA 0.806 5.198 4.340 0.087 0.000 0.280 305 L C 0.786 177.367 176.870 -0.480 0.000 1.099 305 L CA -0.104 54.407 54.840 -0.549 0.000 0.828 305 L CB 0.810 42.185 42.059 -1.141 0.000 1.150 305 L HN 0.789 nan 8.230 nan 0.000 0.442 306 A N 5.494 127.960 122.820 -0.590 0.000 2.438 306 A HA 0.170 4.543 4.320 0.087 0.000 0.280 306 A C -0.962 176.464 177.584 -0.263 0.000 1.160 306 A CA -0.203 51.357 52.037 -0.795 0.000 0.821 306 A CB -0.637 18.216 19.000 -0.245 0.000 1.101 306 A HN 0.845 nan 8.150 nan 0.000 0.515 307 W N 4.380 125.382 121.300 -0.495 0.000 2.299 307 W HA 0.450 5.164 4.660 0.090 0.000 0.319 307 W C 0.426 176.768 176.519 -0.295 0.000 1.008 307 W CA -0.633 56.526 57.345 -0.309 0.000 1.384 307 W CB 1.244 30.544 29.460 -0.267 0.000 1.220 307 W HN 0.644 nan 8.180 nan 0.000 0.402 308 L N 6.978 127.974 121.223 -0.378 0.000 2.044 308 L HA 0.248 4.641 4.340 0.087 0.000 0.205 308 L C 0.300 176.965 176.870 -0.342 0.000 1.075 308 L CA 1.925 56.489 54.840 -0.460 0.000 0.747 308 L CB -0.622 41.068 42.059 -0.616 0.000 0.903 308 L HN 0.440 nan 8.230 nan 0.000 0.435 309 F N -4.028 115.304 119.950 -1.030 0.000 3.122 309 F HA 0.181 4.760 4.527 0.086 0.000 0.325 309 F C 0.719 175.669 175.800 -1.416 0.000 1.162 309 F CA -0.397 56.987 58.000 -1.027 0.000 0.876 309 F CB 0.366 39.236 39.000 -0.216 0.000 1.429 309 F HN -0.005 nan 8.300 nan 0.000 0.484 310 Q N 0.123 119.287 119.800 -1.060 0.000 2.291 310 Q HA 0.033 4.425 4.340 0.087 0.000 0.205 310 Q C -0.820 174.565 176.000 -1.024 0.000 0.970 310 Q CA 0.935 56.254 55.803 -0.807 0.000 0.876 310 Q CB -0.091 28.361 28.738 -0.476 0.000 0.935 310 Q HN 0.570 nan 8.270 nan 0.000 0.455 311 W N 1.081 121.682 121.300 -1.164 0.000 2.338 311 W HA 0.504 5.213 4.660 0.082 0.000 0.307 311 W C 0.776 176.974 176.519 -0.535 0.000 1.167 311 W CA 0.170 57.101 57.345 -0.689 0.000 1.208 311 W CB 1.318 30.465 29.460 -0.523 0.000 1.228 311 W HN 0.269 nan 8.180 nan 0.000 0.499 312 G N 1.986 110.682 108.800 -0.173 0.000 2.371 312 G HA2 -0.377 3.636 3.960 0.087 0.000 0.299 312 G HA3 -0.377 3.636 3.960 0.087 0.000 0.299 312 G C 1.097 175.754 174.900 -0.404 0.000 1.014 312 G CA 0.625 45.417 45.100 -0.512 0.000 1.097 312 G HN 0.717 nan 8.290 nan 0.000 0.512 313 S N -0.955 114.492 115.700 -0.421 0.000 2.382 313 S HA -0.034 4.488 4.470 0.087 0.000 0.228 313 S C 2.299 176.712 174.600 -0.312 0.000 1.027 313 S CA 1.324 59.267 58.200 -0.429 0.000 0.991 313 S CB -0.150 62.687 63.200 -0.605 0.000 0.823 313 S HN 0.508 nan 8.310 nan 0.000 0.469 314 L N 1.174 122.170 121.223 -0.377 0.000 2.109 314 L HA 0.016 4.408 4.340 0.087 0.000 0.207 314 L C 3.194 179.855 176.870 -0.347 0.000 1.086 314 L CA 1.147 55.763 54.840 -0.372 0.000 0.760 314 L CB -0.529 41.269 42.059 -0.435 0.000 0.910 314 L HN 0.339 nan 8.230 nan 0.000 0.437 315 R N -0.029 120.207 120.500 -0.439 0.000 2.083 315 R HA -0.214 4.178 4.340 0.087 0.000 0.237 315 R C 2.179 178.325 176.300 -0.257 0.000 1.137 315 R CA 1.859 57.737 56.100 -0.371 0.000 0.951 315 R CB -0.592 29.342 30.300 -0.611 0.000 0.851 315 R HN 0.438 nan 8.270 nan 0.000 0.434 316 H N 0.062 119.028 119.070 -0.175 0.000 2.326 316 H HA -0.009 4.603 4.556 0.093 0.000 0.301 316 H C 1.994 177.172 175.328 -0.250 0.000 1.081 316 H CA 1.637 57.583 56.048 -0.170 0.000 1.334 316 H CB -0.285 29.418 29.762 -0.097 0.000 1.385 316 H HN 0.409 nan 8.280 nan 0.000 0.504 317 A N 0.752 123.555 122.820 -0.028 0.000 1.877 317 A HA -0.177 4.195 4.320 0.087 0.000 0.216 317 A C 2.669 180.160 177.584 -0.155 0.000 1.186 317 A CA 2.548 54.551 52.037 -0.057 0.000 0.620 317 A CB -0.957 17.998 19.000 -0.074 0.000 0.822 317 A HN 0.591 nan 8.150 nan 0.000 0.443 318 T N -3.782 110.699 114.554 -0.121 0.000 2.951 318 T HA -0.070 4.333 4.350 0.087 0.000 0.268 318 T C 1.710 176.438 174.700 0.047 0.000 1.073 318 T CA 1.851 63.938 62.100 -0.021 0.000 1.134 318 T CB -0.685 68.213 68.868 0.050 0.000 0.884 318 T HN 0.306 nan 8.240 nan 0.000 0.479 319 T N 1.812 116.372 114.554 0.011 0.000 2.812 319 T HA -0.035 4.368 4.350 0.087 0.000 0.264 319 T C 2.153 176.866 174.700 0.021 0.000 1.042 319 T CA 0.870 63.026 62.100 0.092 0.000 1.140 319 T CB -0.235 68.692 68.868 0.099 0.000 0.870 319 T HN 0.276 nan 8.240 nan 0.000 0.445 320 Q N 0.945 120.624 119.800 -0.201 0.000 2.170 320 Q HA 0.061 4.454 4.340 0.087 0.000 0.203 320 Q C 2.677 178.721 176.000 0.074 0.000 0.976 320 Q CA 1.349 56.978 55.803 -0.290 0.000 0.858 320 Q CB -0.724 27.506 28.738 -0.847 0.000 0.907 320 Q HN 0.569 nan 8.270 nan 0.000 0.433 321 A N 0.590 123.448 122.820 0.064 0.000 1.908 321 A HA -0.200 4.173 4.320 0.087 0.000 0.218 321 A C 1.925 179.599 177.584 0.151 0.000 1.181 321 A CA 1.439 53.509 52.037 0.055 0.000 0.627 321 A CB -0.822 18.116 19.000 -0.104 0.000 0.818 321 A HN 0.367 nan 8.150 nan 0.000 0.445 322 F N 0.398 120.326 119.950 -0.036 0.000 2.075 322 F HA -0.131 4.453 4.527 0.094 0.000 0.297 322 F C 1.764 177.505 175.800 -0.099 0.000 1.113 322 F CA 1.603 59.553 58.000 -0.084 0.000 1.218 322 F CB -0.683 38.251 39.000 -0.110 0.000 0.984 322 F HN 0.125 nan 8.300 nan 0.000 0.472 323 L N 0.645 121.720 121.223 -0.247 0.000 2.046 323 L HA -0.135 4.258 4.340 0.087 0.000 0.208 323 L C 2.778 179.567 176.870 -0.135 0.000 1.077 323 L CA 1.936 56.586 54.840 -0.315 0.000 0.747 323 L CB -1.630 40.356 42.059 -0.122 0.000 0.896 323 L HN 0.251 nan 8.230 nan 0.000 0.432 324 A N -0.516 122.282 122.820 -0.036 0.000 1.902 324 A HA -0.116 4.256 4.320 0.087 0.000 0.217 324 A C 2.438 180.121 177.584 0.166 0.000 1.181 324 A CA 1.737 53.790 52.037 0.026 0.000 0.623 324 A CB -1.368 17.770 19.000 0.229 0.000 0.818 324 A HN 0.438 nan 8.150 nan 0.000 0.443 325 G N -0.642 108.236 108.800 0.131 0.000 2.418 325 G HA2 -0.091 3.921 3.960 0.087 0.000 0.217 325 G HA3 -0.091 3.921 3.960 0.087 0.000 0.217 325 G C 1.518 176.482 174.900 0.106 0.000 1.158 325 G CA 1.223 46.416 45.100 0.155 0.000 0.771 325 G HN 0.312 nan 8.290 nan 0.000 0.545 326 V N -0.297 119.580 119.914 -0.063 0.000 2.295 326 V HA -0.196 3.976 4.120 0.087 0.000 0.246 326 V C 2.276 178.461 176.094 0.152 0.000 1.049 326 V CA 1.835 64.103 62.300 -0.053 0.000 1.024 326 V CB -0.698 30.921 31.823 -0.340 0.000 0.648 326 V HN 0.480 nan 8.190 nan 0.000 0.447 327 Y N 1.026 121.377 120.300 0.085 0.000 2.181 327 Y HA -0.174 4.428 4.550 0.087 0.000 0.288 327 Y C 2.409 178.523 175.900 0.357 0.000 1.146 327 Y CA 1.462 59.702 58.100 0.235 0.000 1.164 327 Y CB -0.307 38.253 38.460 0.166 0.000 0.982 327 Y HN 0.177 nan 8.280 nan 0.000 0.515 328 A N 0.099 123.141 122.820 0.371 0.000 2.019 328 A HA -0.184 4.189 4.320 0.087 0.000 0.219 328 A C 1.884 179.570 177.584 0.170 0.000 1.164 328 A CA 1.850 54.084 52.037 0.328 0.000 0.644 328 A CB -0.516 18.711 19.000 0.379 0.000 0.805 328 A HN 0.653 nan 8.150 nan 0.000 0.449 329 E N -2.233 118.071 120.200 0.173 0.000 2.478 329 E HA -0.049 4.354 4.350 0.087 0.000 0.194 329 E C 0.004 176.697 176.600 0.155 0.000 1.045 329 E CA -0.408 56.078 56.400 0.143 0.000 0.868 329 E CB 0.057 29.853 29.700 0.161 0.000 0.885 329 E HN 0.739 nan 8.360 nan 0.000 0.505 330 W N 2.150 123.401 121.300 -0.083 0.000 2.287 330 W HA 0.164 4.877 4.660 0.089 0.000 0.313 330 W C 1.269 177.718 176.519 -0.117 0.000 1.267 330 W CA 0.278 57.559 57.345 -0.106 0.000 1.201 330 W CB 0.580 29.932 29.460 -0.181 0.000 1.196 330 W HN -0.008 nan 8.180 nan 0.000 0.536 331 E N 3.179 123.084 120.200 -0.491 0.000 2.267 331 E HA -0.107 4.295 4.350 0.087 0.000 0.197 331 E C 1.810 177.866 176.600 -0.906 0.000 0.998 331 E CA 1.585 57.655 56.400 -0.551 0.000 0.830 331 E CB -0.840 28.651 29.700 -0.348 0.000 0.751 331 E HN 0.791 nan 8.360 nan 0.000 0.491 332 G N -0.721 106.861 108.800 -2.030 0.000 2.650 332 G HA2 0.046 4.058 3.960 0.087 0.000 0.214 332 G HA3 0.046 4.058 3.960 0.087 0.000 0.214 332 G C 0.993 175.319 174.900 -0.957 0.000 1.136 332 G CA 0.547 44.457 45.100 -1.983 0.000 0.789 332 G HN 0.630 nan 8.290 nan 0.000 0.536 333 C N 2.275 121.187 119.300 -0.646 0.000 2.642 333 C HA 0.395 4.908 4.460 0.087 0.000 0.420 333 C C 1.226 176.187 174.990 -0.048 0.000 1.349 333 C CA -0.427 58.486 59.018 -0.175 0.000 1.821 333 C CB -0.694 26.935 27.740 -0.184 0.000 2.637 333 C HN 0.325 nan 8.230 nan 0.000 0.605 334 T N 10.160 124.782 114.554 0.114 0.000 2.778 334 T HA 0.046 4.448 4.350 0.087 0.000 0.282 334 T C -1.364 173.320 174.700 -0.026 0.000 0.983 334 T CA 0.050 62.174 62.100 0.039 0.000 1.193 334 T CB 0.497 69.412 68.868 0.077 0.000 0.938 334 T HN 0.697 nan 8.240 nan 0.000 0.523 335 P HA -0.169 nan 4.420 nan 0.000 0.217 335 P C 1.709 178.970 177.300 -0.065 0.000 1.151 335 P CA 1.095 64.158 63.100 -0.063 0.000 0.849 335 P CB -0.011 31.653 31.700 -0.059 0.000 0.787 336 S N -1.231 114.432 115.700 -0.061 0.000 2.507 336 S HA -0.059 4.464 4.470 0.087 0.000 0.235 336 S C 1.487 176.017 174.600 -0.116 0.000 0.988 336 S CA 0.865 59.024 58.200 -0.067 0.000 0.944 336 S CB -0.750 62.422 63.200 -0.047 0.000 0.762 336 S HN 0.246 nan 8.310 nan 0.000 0.526 337 K N 0.439 120.727 120.400 -0.186 0.000 2.353 337 K HA 0.293 4.665 4.320 0.087 0.000 0.195 337 K C 1.499 177.803 176.600 -0.494 0.000 1.031 337 K CA 0.231 56.261 56.287 -0.429 0.000 1.079 337 K CB 0.167 32.282 32.500 -0.641 0.000 0.857 337 K HN 0.181 nan 8.250 nan 0.000 0.535 338 V N 1.888 121.682 119.914 -0.201 0.000 2.287 338 V HA -0.310 3.862 4.120 0.087 0.000 0.248 338 V C 2.460 178.558 176.094 0.007 0.000 1.053 338 V CA 2.523 64.794 62.300 -0.048 0.000 1.027 338 V CB -0.596 31.219 31.823 -0.013 0.000 0.646 338 V HN 0.442 nan 8.190 nan 0.000 0.447 339 S N -0.576 115.113 115.700 -0.018 0.000 2.402 339 S HA -0.126 4.397 4.470 0.087 0.000 0.229 339 S C 1.931 176.572 174.600 0.068 0.000 1.021 339 S CA 1.432 59.648 58.200 0.027 0.000 0.974 339 S CB -0.401 62.804 63.200 0.009 0.000 0.800 339 S HN 0.302 nan 8.310 nan 0.000 0.484 340 V N 0.980 120.899 119.914 0.009 0.000 2.295 340 V HA -0.151 4.021 4.120 0.087 0.000 0.246 340 V C 2.448 178.713 176.094 0.284 0.000 1.049 340 V CA 1.788 64.135 62.300 0.078 0.000 1.024 340 V CB -1.040 30.760 31.823 -0.038 0.000 0.648 340 V HN 0.466 nan 8.190 nan 0.000 0.447 341 Y N 0.764 121.174 120.300 0.184 0.000 2.224 341 Y HA -0.127 4.476 4.550 0.089 0.000 0.289 341 Y C 2.434 178.509 175.900 0.292 0.000 1.146 341 Y CA 0.772 59.019 58.100 0.246 0.000 1.182 341 Y CB -0.877 37.727 38.460 0.240 0.000 0.983 341 Y HN 0.270 nan 8.280 nan 0.000 0.524 342 K N -0.184 120.438 120.400 0.370 0.000 2.097 342 K HA -0.139 4.233 4.320 0.087 0.000 0.205 342 K C 1.503 178.256 176.600 0.255 0.000 1.050 342 K CA 1.378 57.834 56.287 0.280 0.000 0.938 342 K CB -0.128 32.468 32.500 0.159 0.000 0.718 342 K HN 0.201 nan 8.250 nan 0.000 0.442 343 D N 0.409 120.958 120.400 0.248 0.000 2.144 343 D HA -0.147 4.545 4.640 0.087 0.000 0.200 343 D C 1.557 178.029 176.300 0.287 0.000 0.978 343 D CA 0.791 54.926 54.000 0.226 0.000 0.833 343 D CB -0.154 40.762 40.800 0.193 0.000 0.961 343 D HN 0.080 nan 8.370 nan 0.000 0.470 344 F N 1.400 121.478 119.950 0.213 0.000 2.113 344 F HA -0.135 4.444 4.527 0.088 0.000 0.297 344 F C 2.062 177.980 175.800 0.196 0.000 1.103 344 F CA 0.734 58.874 58.000 0.233 0.000 1.248 344 F CB -0.406 38.760 39.000 0.275 0.000 0.999 344 F HN -0.077 nan 8.300 nan 0.000 0.475 345 L N 1.212 122.551 121.223 0.193 0.000 2.013 345 L HA -0.232 4.161 4.340 0.087 0.000 0.212 345 L C 2.398 179.264 176.870 -0.005 0.000 1.073 345 L CA 2.502 57.370 54.840 0.047 0.000 0.753 345 L CB -1.167 40.991 42.059 0.166 0.000 0.890 345 L HN 0.283 nan 8.230 nan 0.000 0.432 346 K N -0.686 119.760 120.400 0.077 0.000 2.062 346 K HA -0.146 4.226 4.320 0.087 0.000 0.205 346 K C 2.238 178.906 176.600 0.114 0.000 1.051 346 K CA 1.413 57.755 56.287 0.092 0.000 0.941 346 K CB -0.235 32.349 32.500 0.140 0.000 0.719 346 K HN 0.647 nan 8.250 nan 0.000 0.440 347 S N 0.542 116.304 115.700 0.103 0.000 2.368 347 S HA -0.184 4.338 4.470 0.087 0.000 0.225 347 S C 1.958 176.607 174.600 0.081 0.000 1.030 347 S CA 0.893 59.171 58.200 0.130 0.000 0.999 347 S CB -0.358 62.947 63.200 0.175 0.000 0.844 347 S HN 0.314 nan 8.310 nan 0.000 0.459 348 Q N 0.865 120.605 119.800 -0.101 0.000 2.079 348 Q HA 0.117 4.509 4.340 0.087 0.000 0.200 348 Q C 2.394 178.397 176.000 0.005 0.000 0.974 348 Q CA 0.879 56.597 55.803 -0.143 0.000 0.840 348 Q CB -0.598 27.864 28.738 -0.460 0.000 0.898 348 Q HN 0.496 nan 8.270 nan 0.000 0.430 349 I N 1.564 122.154 120.570 0.033 0.000 2.226 349 I HA -0.219 4.003 4.170 0.087 0.000 0.245 349 I C 1.460 177.677 176.117 0.165 0.000 1.100 349 I CA 1.276 62.667 61.300 0.152 0.000 1.374 349 I CB -1.014 37.071 38.000 0.141 0.000 1.057 349 I HN 0.135 nan 8.210 nan 0.000 0.413 350 D N -0.288 120.205 120.400 0.155 0.000 2.178 350 D HA -0.233 4.459 4.640 0.087 0.000 0.201 350 D C 2.057 178.302 176.300 -0.093 0.000 0.980 350 D CA 0.978 54.982 54.000 0.007 0.000 0.842 350 D CB -0.357 40.568 40.800 0.208 0.000 0.948 350 D HN 0.337 nan 8.370 nan 0.000 0.472 351 Y N 1.392 121.672 120.300 -0.033 0.000 2.181 351 Y HA -0.164 4.437 4.550 0.085 0.000 0.288 351 Y C 2.258 178.178 175.900 0.033 0.000 1.146 351 Y CA 1.635 59.733 58.100 -0.004 0.000 1.164 351 Y CB -0.368 38.084 38.460 -0.014 0.000 0.982 351 Y HN -0.042 nan 8.280 nan 0.000 0.515 352 A N -0.026 122.929 122.820 0.225 0.000 1.933 352 A HA -0.132 4.241 4.320 0.087 0.000 0.218 352 A C 2.189 179.854 177.584 0.135 0.000 1.175 352 A CA 1.829 53.964 52.037 0.165 0.000 0.628 352 A CB -0.987 17.999 19.000 -0.023 0.000 0.814 352 A HN 0.536 nan 8.150 nan 0.000 0.444 353 L N -2.414 118.809 121.223 -0.000 0.000 2.341 353 L HA 0.190 4.582 4.340 0.087 0.000 0.214 353 L C 1.735 178.471 176.870 -0.223 0.000 1.115 353 L CA 0.869 55.674 54.840 -0.058 0.000 0.820 353 L CB -0.024 41.972 42.059 -0.104 0.000 0.944 353 L HN 0.582 nan 8.230 nan 0.000 0.452 354 G N -1.240 107.291 108.800 -0.447 0.000 4.106 354 G HA2 -0.179 3.834 3.960 0.087 0.000 0.220 354 G HA3 -0.179 3.834 3.960 0.087 0.000 0.220 354 G C 0.984 175.775 174.900 -0.183 0.000 0.853 354 G CA 0.312 45.235 45.100 -0.295 0.000 0.920 354 G HN 0.199 nan 8.290 nan 0.000 0.715 355 S N 0.569 116.114 115.700 -0.259 0.000 2.442 355 S HA -0.119 4.403 4.470 0.087 0.000 0.236 355 S C 2.222 176.784 174.600 -0.063 0.000 1.007 355 S CA 2.308 60.503 58.200 -0.010 0.000 0.965 355 S CB -0.600 62.626 63.200 0.043 0.000 0.773 355 S HN 1.065 nan 8.310 nan 0.000 0.504 356 T N -3.182 111.243 114.554 -0.215 0.000 3.129 356 T HA 0.504 4.906 4.350 0.087 0.000 0.251 356 T C 1.515 176.155 174.700 -0.101 0.000 1.117 356 T CA 0.678 62.677 62.100 -0.169 0.000 1.034 356 T CB -0.108 68.608 68.868 -0.254 0.000 0.968 356 T HN 1.190 nan 8.240 nan 0.000 0.526 357 G N 1.562 110.308 108.800 -0.089 0.000 2.184 357 G HA2 -0.119 3.893 3.960 0.087 0.000 0.206 357 G HA3 -0.119 3.893 3.960 0.087 0.000 0.206 357 G C 0.004 174.838 174.900 -0.110 0.000 0.995 357 G CA -0.188 44.875 45.100 -0.062 0.000 0.651 357 G HN 0.990 nan 8.290 nan 0.000 0.511 358 R N -0.607 119.770 120.500 -0.205 0.000 2.680 358 R HA 0.788 5.180 4.340 0.087 0.000 0.269 358 R C -0.545 175.503 176.300 -0.421 0.000 1.026 358 R CA -0.043 55.885 56.100 -0.287 0.000 0.889 358 R CB 0.734 30.832 30.300 -0.337 0.000 1.241 358 R HN 0.681 nan 8.270 nan 0.000 0.463 359 S N 0.850 116.350 115.700 -0.333 0.000 2.586 359 S HA 0.449 4.971 4.470 0.087 0.000 0.274 359 S C -0.494 173.829 174.600 -0.462 0.000 1.281 359 S CA -0.693 57.365 58.200 -0.236 0.000 1.035 359 S CB 0.225 63.442 63.200 0.027 0.000 0.962 359 S HN 0.533 nan 8.310 nan 0.000 0.512 360 F N 2.805 122.681 119.950 -0.123 0.000 2.639 360 F HA 0.350 4.927 4.527 0.083 0.000 0.302 360 F C -0.005 175.721 175.800 -0.123 0.000 1.097 360 F CA -0.298 57.584 58.000 -0.196 0.000 1.294 360 F CB 0.874 39.721 39.000 -0.255 0.000 1.027 360 F HN 0.254 nan 8.300 nan 0.000 0.550 361 V N 1.514 121.481 119.914 0.087 0.000 2.347 361 V HA 0.230 4.402 4.120 0.087 0.000 0.280 361 V C 0.275 176.444 176.094 0.124 0.000 1.021 361 V CA -1.214 61.148 62.300 0.102 0.000 0.847 361 V CB 1.396 33.299 31.823 0.134 0.000 0.990 361 V HN -0.170 nan 8.190 nan 0.000 0.444 362 V N 4.807 124.764 119.914 0.072 0.000 2.694 362 V HA 0.269 4.442 4.120 0.087 0.000 0.306 362 V C 1.545 177.703 176.094 0.106 0.000 1.054 362 V CA 1.531 63.856 62.300 0.042 0.000 1.161 362 V CB 0.346 32.166 31.823 -0.005 0.000 0.916 362 V HN 1.316 nan 8.190 nan 0.000 0.490 363 G N 3.528 112.354 108.800 0.043 0.000 2.168 363 G HA2 -0.307 3.705 3.960 0.087 0.000 0.257 363 G HA3 -0.307 3.705 3.960 0.087 0.000 0.257 363 G C -0.341 174.783 174.900 0.373 0.000 0.997 363 G CA 0.740 45.917 45.100 0.129 0.000 0.708 363 G HN 1.217 nan 8.290 nan 0.000 0.520 364 Y N -0.308 120.059 120.300 0.112 0.000 2.457 364 Y HA 0.519 5.122 4.550 0.088 0.000 0.343 364 Y C 0.841 176.759 175.900 0.029 0.000 0.994 364 Y CA 0.611 58.761 58.100 0.083 0.000 1.031 364 Y CB 1.497 40.011 38.460 0.090 0.000 1.246 364 Y HN 1.509 nan 8.280 nan 0.000 0.449 365 G N 2.073 110.438 108.800 -0.724 0.000 2.569 365 G HA2 -0.210 3.803 3.960 0.087 0.000 0.259 365 G HA3 -0.210 3.803 3.960 0.087 0.000 0.259 365 G C -1.413 173.368 174.900 -0.198 0.000 1.263 365 G CA -0.431 44.364 45.100 -0.508 0.000 0.928 365 G HN 1.012 nan 8.290 nan 0.000 0.572 366 V N 1.988 121.825 119.914 -0.128 0.000 2.461 366 V HA 0.420 4.592 4.120 0.087 0.000 0.275 366 V C 1.239 177.270 176.094 -0.106 0.000 1.047 366 V CA 0.940 63.182 62.300 -0.097 0.000 0.955 366 V CB 0.837 32.618 31.823 -0.070 0.000 0.988 366 V HN 1.229 nan 8.190 nan 0.000 0.471 367 N N 3.261 121.906 118.700 -0.090 0.000 2.705 367 N HA -0.118 4.674 4.740 0.087 0.000 0.255 367 N C -2.153 173.286 175.510 -0.118 0.000 1.008 367 N CA -0.254 52.740 53.050 -0.093 0.000 0.742 367 N CB 0.097 38.527 38.487 -0.096 0.000 0.906 367 N HN 0.533 nan 8.380 nan 0.000 0.541 368 P HA 0.215 nan 4.420 nan 0.000 0.273 368 P C -2.664 174.588 177.300 -0.080 0.000 1.250 368 P CA -0.898 62.148 63.100 -0.089 0.000 0.793 368 P CB 0.032 31.721 31.700 -0.019 0.000 1.011 369 P HA 0.086 nan 4.420 nan 0.000 0.267 369 P C 0.658 177.893 177.300 -0.108 0.000 1.205 369 P CA 0.424 63.531 63.100 0.011 0.000 0.765 369 P CB 0.144 31.908 31.700 0.106 0.000 0.828 370 Q N 1.197 120.868 119.800 -0.215 0.000 2.378 370 Q HA 0.048 4.440 4.340 0.087 0.000 0.216 370 Q C 0.191 175.631 176.000 -0.934 0.000 0.892 370 Q CA 1.026 56.519 55.803 -0.517 0.000 0.931 370 Q CB 0.339 28.706 28.738 -0.618 0.000 1.086 370 Q HN 0.641 nan 8.270 nan 0.000 0.528 371 H N 0.550 119.410 119.070 -0.350 0.000 2.551 371 H HA 0.280 4.887 4.556 0.086 0.000 0.238 371 H C -2.255 172.955 175.328 -0.197 0.000 1.345 371 H CA -1.766 53.954 56.048 -0.546 0.000 1.105 371 H CB 0.735 30.364 29.762 -0.223 0.000 1.805 371 H HN 0.085 nan 8.280 nan 0.000 0.553 372 P HA -0.072 nan 4.420 nan 0.000 0.269 372 P C 0.170 177.759 177.300 0.483 0.000 1.209 372 P CA 0.056 63.311 63.100 0.259 0.000 0.776 372 P CB 1.022 32.850 31.700 0.212 0.000 0.876 373 H N 2.901 122.194 119.070 0.373 0.000 3.291 373 H HA 0.103 4.709 4.556 0.082 0.000 0.256 373 H C -0.404 175.212 175.328 0.480 0.000 1.315 373 H CA 0.681 56.988 56.048 0.430 0.000 1.521 373 H CB -0.893 29.080 29.762 0.353 0.000 1.621 373 H HN 0.336 nan 8.280 nan 0.000 0.498 374 H N 4.614 123.790 119.070 0.177 0.000 3.083 374 H HA 0.162 4.702 4.556 -0.026 0.000 0.339 374 H C 0.452 175.623 175.328 -0.262 0.000 1.020 374 H CA -0.580 55.467 56.048 -0.001 0.000 1.360 374 H CB 0.867 30.727 29.762 0.163 0.000 1.811 374 H HN 0.707 nan 8.280 nan 0.000 0.493 375 R N 1.239 121.192 120.500 -0.912 0.000 2.070 375 R HA -0.096 4.296 4.340 0.087 0.000 0.233 375 R C 1.512 177.525 176.300 -0.478 0.000 1.137 375 R CA 2.364 57.759 56.100 -1.174 0.000 0.945 375 R CB -0.022 29.510 30.300 -1.280 0.000 0.845 375 R HN 0.458 nan 8.270 nan 0.000 0.430 376 T N 0.572 115.033 114.554 -0.155 0.000 2.857 376 T HA -0.048 4.355 4.350 0.087 0.000 0.266 376 T C 1.879 176.762 174.700 0.305 0.000 1.048 376 T CA 1.192 63.390 62.100 0.163 0.000 1.139 376 T CB -0.151 68.921 68.868 0.340 0.000 0.874 376 T HN 0.367 nan 8.240 nan 0.000 0.455 377 A N 1.007 124.107 122.820 0.467 0.000 1.930 377 A HA -0.142 4.230 4.320 0.087 0.000 0.217 377 A C 2.066 179.517 177.584 -0.222 0.000 1.175 377 A CA 1.644 53.712 52.037 0.052 0.000 0.627 377 A CB -0.890 18.109 19.000 -0.002 0.000 0.815 377 A HN 0.737 nan 8.150 nan 0.000 0.443 378 H N -0.632 118.148 119.070 -0.484 0.000 2.299 378 H HA 0.061 4.666 4.556 0.081 0.000 0.302 378 H C 1.382 176.450 175.328 -0.434 0.000 1.078 378 H CA 1.103 56.690 56.048 -0.767 0.000 1.323 378 H CB -0.255 29.220 29.762 -0.478 0.000 1.381 378 H HN 0.640 nan 8.280 nan 0.000 0.498 379 G N 1.197 109.711 108.800 -0.476 0.000 2.291 379 G HA2 -0.271 3.741 3.960 0.087 0.000 0.271 379 G HA3 -0.271 3.741 3.960 0.087 0.000 0.271 379 G C -0.020 174.573 174.900 -0.511 0.000 1.099 379 G CA 0.709 45.548 45.100 -0.434 0.000 0.919 379 G HN 0.619 nan 8.290 nan 0.000 0.496 380 S N -0.805 114.497 115.700 -0.663 0.000 2.564 380 S HA 0.444 4.966 4.470 0.087 0.000 0.278 380 S C 1.182 175.659 174.600 -0.205 0.000 1.333 380 S CA 0.637 58.505 58.200 -0.553 0.000 1.048 380 S CB 0.200 63.230 63.200 -0.283 0.000 0.900 380 S HN 1.210 nan 8.310 nan 0.000 0.505 381 W N 2.469 123.659 121.300 -0.183 0.000 3.132 381 W HA 0.339 5.048 4.660 0.082 0.000 0.364 381 W C 0.774 177.266 176.519 -0.045 0.000 1.129 381 W CA 0.092 57.383 57.345 -0.089 0.000 1.815 381 W CB -0.734 28.689 29.460 -0.062 0.000 1.099 381 W HN 0.656 nan 8.180 nan 0.000 0.605 382 T N -3.188 111.228 114.554 -0.229 0.000 3.288 382 T HA 0.109 4.511 4.350 0.087 0.000 0.293 382 T C 0.232 174.882 174.700 -0.083 0.000 1.008 382 T CA 0.143 62.160 62.100 -0.139 0.000 0.929 382 T CB -0.432 68.271 68.868 -0.275 0.000 1.152 382 T HN 0.034 nan 8.240 nan 0.000 0.517 383 D N 1.590 121.938 120.400 -0.085 0.000 2.697 383 D HA -0.164 4.529 4.640 0.087 0.000 0.238 383 D C -0.591 175.687 176.300 -0.036 0.000 1.152 383 D CA 1.016 54.970 54.000 -0.077 0.000 0.666 383 D CB -1.158 39.670 40.800 0.046 0.000 1.037 383 D HN 0.769 nan 8.370 nan 0.000 0.423 384 Q N 0.004 119.774 119.800 -0.050 0.000 2.271 384 Q HA 0.365 4.757 4.340 0.087 0.000 0.268 384 Q C 1.149 177.037 176.000 -0.186 0.000 1.021 384 Q CA -0.682 55.041 55.803 -0.133 0.000 0.802 384 Q CB 1.544 30.179 28.738 -0.170 0.000 1.282 384 Q HN 0.150 nan 8.270 nan 0.000 0.431 385 M N 0.192 119.485 119.600 -0.512 0.000 2.374 385 M HA -0.087 4.445 4.480 0.087 0.000 0.264 385 M C 1.600 177.643 176.300 -0.430 0.000 1.067 385 M CA 1.530 56.324 55.300 -0.845 0.000 1.103 385 M CB -0.098 31.892 32.600 -1.015 0.000 1.402 385 M HN 0.685 nan 8.290 nan 0.000 0.444 386 T N -3.996 110.394 114.554 -0.275 0.000 3.107 386 T HA 0.124 4.527 4.350 0.087 0.000 0.249 386 T C 0.601 175.213 174.700 -0.148 0.000 1.096 386 T CA -0.149 61.827 62.100 -0.208 0.000 1.012 386 T CB 0.171 68.930 68.868 -0.182 0.000 0.977 386 T HN 0.104 nan 8.240 nan 0.000 0.527 387 S N 2.756 118.377 115.700 -0.132 0.000 2.677 387 S HA 0.546 5.068 4.470 0.087 0.000 0.283 387 S C -2.933 171.400 174.600 -0.446 0.000 1.159 387 S CA -1.548 56.490 58.200 -0.270 0.000 1.001 387 S CB 1.785 64.766 63.200 -0.366 0.000 1.032 387 S HN 0.056 nan 8.310 nan 0.000 0.487 388 P HA 0.157 nan 4.420 nan 0.000 0.273 388 P C 0.752 177.945 177.300 -0.178 0.000 1.250 388 P CA -0.152 62.678 63.100 -0.450 0.000 0.793 388 P CB 0.189 31.420 31.700 -0.781 0.000 1.011 389 T N -2.963 111.528 114.554 -0.104 0.000 3.160 389 T HA 0.078 4.480 4.350 0.087 0.000 0.257 389 T C 0.495 175.323 174.700 0.213 0.000 1.147 389 T CA 0.399 62.525 62.100 0.042 0.000 1.064 389 T CB -1.184 67.740 68.868 0.093 0.000 0.949 389 T HN 0.536 nan 8.240 nan 0.000 0.526 390 Y N -1.745 118.688 120.300 0.221 0.000 2.638 390 Y HA 0.733 5.335 4.550 0.087 0.000 0.339 390 Y C -0.707 175.412 175.900 0.365 0.000 1.084 390 Y CA -2.207 56.060 58.100 0.278 0.000 1.068 390 Y CB 0.489 39.036 38.460 0.145 0.000 1.294 390 Y HN -0.109 nan 8.280 nan 0.000 0.480 391 H N 1.530 120.714 119.070 0.190 0.000 2.690 391 H HA 0.430 5.036 4.556 0.082 0.000 0.314 391 H C 0.618 175.951 175.328 0.009 0.000 1.069 391 H CA -0.470 55.621 56.048 0.072 0.000 1.436 391 H CB 1.350 31.103 29.762 -0.015 0.000 1.462 391 H HN 0.651 nan 8.280 nan 0.000 0.511 392 R N 2.079 122.451 120.500 -0.213 0.000 2.236 392 R HA 0.010 4.402 4.340 0.087 0.000 0.208 392 R C -0.159 175.736 176.300 -0.674 0.000 1.036 392 R CA 0.656 56.542 56.100 -0.357 0.000 1.001 392 R CB 0.205 30.071 30.300 -0.722 0.000 0.896 392 R HN 0.583 nan 8.270 nan 0.000 0.464 393 H N -0.922 117.902 119.070 -0.410 0.000 2.747 393 H HA 0.256 4.864 4.556 0.088 0.000 0.371 393 H C -0.534 174.422 175.328 -0.619 0.000 1.161 393 H CA -0.672 54.878 56.048 -0.831 0.000 1.167 393 H CB 1.959 30.528 29.762 -1.989 0.000 1.732 393 H HN -0.245 nan 8.280 nan 0.000 0.544 394 T N 2.617 116.871 114.554 -0.500 0.000 2.781 394 T HA 0.233 4.636 4.350 0.087 0.000 0.305 394 T C 0.865 175.236 174.700 -0.548 0.000 1.001 394 T CA -0.463 61.340 62.100 -0.494 0.000 0.950 394 T CB -0.090 68.385 68.868 -0.655 0.000 0.955 394 T HN 0.399 nan 8.240 nan 0.000 0.471 395 I N 5.231 125.590 120.570 -0.351 0.000 2.213 395 I HA 0.247 4.470 4.170 0.087 0.000 0.295 395 I C -0.510 175.642 176.117 0.059 0.000 1.172 395 I CA -0.706 60.459 61.300 -0.226 0.000 1.443 395 I CB -0.357 37.595 38.000 -0.080 0.000 1.491 395 I HN 0.555 nan 8.210 nan 0.000 0.652 396 Y N 5.070 125.526 120.300 0.259 0.000 2.904 396 Y HA 0.111 4.709 4.550 0.080 0.000 0.336 396 Y C 1.727 177.874 175.900 0.411 0.000 1.263 396 Y CA 1.391 59.739 58.100 0.413 0.000 1.547 396 Y CB 0.200 39.027 38.460 0.611 0.000 1.272 396 Y HN 0.756 nan 8.280 nan 0.000 0.596 397 G N 0.982 110.029 108.800 0.412 0.000 2.253 397 G HA2 -0.266 3.746 3.960 0.087 0.000 0.251 397 G HA3 -0.266 3.746 3.960 0.087 0.000 0.251 397 G C 0.381 175.308 174.900 0.046 0.000 0.998 397 G CA -0.153 45.096 45.100 0.249 0.000 0.621 397 G HN 1.165 nan 8.290 nan 0.000 0.524 398 A N 0.274 123.028 122.820 -0.110 0.000 2.524 398 A HA 0.573 4.945 4.320 0.087 0.000 0.250 398 A C 0.297 177.720 177.584 -0.267 0.000 1.078 398 A CA 0.572 52.259 52.037 -0.583 0.000 0.761 398 A CB 0.505 19.239 19.000 -0.443 0.000 1.012 398 A HN 1.534 nan 8.150 nan 0.000 0.500 399 L N 5.415 126.454 121.223 -0.308 0.000 2.260 399 L HA 0.487 4.879 4.340 0.087 0.000 0.289 399 L C 0.346 177.182 176.870 -0.056 0.000 1.057 399 L CA -0.192 54.506 54.840 -0.237 0.000 0.811 399 L CB 0.957 42.693 42.059 -0.538 0.000 1.184 399 L HN 0.714 nan 8.230 nan 0.000 0.429 400 V N 3.307 123.233 119.914 0.020 0.000 3.185 400 V HA 0.467 4.639 4.120 0.087 0.000 0.305 400 V C 1.476 177.620 176.094 0.084 0.000 1.090 400 V CA 0.363 62.758 62.300 0.158 0.000 1.107 400 V CB 0.291 32.257 31.823 0.239 0.000 1.061 400 V HN 0.864 nan 8.190 nan 0.000 0.480 401 G N 1.115 110.035 108.800 0.200 0.000 2.529 401 G HA2 0.313 4.325 3.960 0.087 0.000 0.219 401 G HA3 0.313 4.325 3.960 0.087 0.000 0.219 401 G C 0.997 175.784 174.900 -0.189 0.000 1.177 401 G CA 1.127 46.216 45.100 -0.019 0.000 0.773 401 G HN 2.254 nan 8.290 nan 0.000 0.573 402 G N -1.448 107.297 108.800 -0.091 0.000 2.381 402 G HA2 0.242 4.254 3.960 0.087 0.000 0.672 402 G HA3 0.242 4.254 3.960 0.087 0.000 0.672 402 G C -3.157 171.725 174.900 -0.029 0.000 1.324 402 G CA -0.264 44.677 45.100 -0.265 0.000 0.975 402 G HN 0.394 nan 8.290 nan 0.000 0.593 403 P HA 0.364 nan 4.420 nan 0.000 0.277 403 P C -0.344 177.100 177.300 0.239 0.000 1.271 403 P CA 0.082 63.279 63.100 0.162 0.000 0.795 403 P CB 0.664 32.451 31.700 0.145 0.000 1.101 404 D N -1.209 119.270 120.400 0.131 0.000 2.447 404 D HA -0.025 4.667 4.640 0.087 0.000 0.265 404 D C 1.059 177.075 176.300 -0.474 0.000 1.250 404 D CA -0.523 53.507 54.000 0.051 0.000 1.046 404 D CB -0.781 39.978 40.800 -0.068 0.000 1.095 404 D HN 0.500 nan 8.370 nan 0.000 0.555 405 N N -1.451 116.521 118.700 -1.214 0.000 2.609 405 N HA -0.099 4.693 4.740 0.087 0.000 0.190 405 N C 0.664 175.759 175.510 -0.693 0.000 1.157 405 N CA 0.226 52.301 53.050 -1.624 0.000 0.918 405 N CB -0.065 37.369 38.487 -1.755 0.000 0.978 405 N HN 0.376 nan 8.380 nan 0.000 0.448 406 A N 0.676 123.250 122.820 -0.410 0.000 2.574 406 A HA 0.175 4.547 4.320 0.087 0.000 0.283 406 A C 0.008 177.538 177.584 -0.089 0.000 1.270 406 A CA -0.368 51.546 52.037 -0.206 0.000 0.945 406 A CB 0.229 19.136 19.000 -0.155 0.000 1.127 406 A HN 0.260 nan 8.150 nan 0.000 0.522 407 D N -1.133 119.224 120.400 -0.071 0.000 3.079 407 D HA -0.150 4.543 4.640 0.087 0.000 0.214 407 D C 0.703 177.087 176.300 0.140 0.000 1.145 407 D CA 1.365 55.424 54.000 0.099 0.000 0.958 407 D CB -1.528 39.370 40.800 0.164 0.000 1.117 407 D HN 0.688 nan 8.370 nan 0.000 0.416 408 G N 0.257 109.097 108.800 0.067 0.000 2.406 408 G HA2 0.369 4.381 3.960 0.087 0.000 0.251 408 G HA3 0.369 4.381 3.960 0.087 0.000 0.251 408 G C -0.800 174.217 174.900 0.197 0.000 1.271 408 G CA -0.127 45.028 45.100 0.091 0.000 0.859 408 G HN 0.227 nan 8.290 nan 0.000 0.540 409 Y N 0.754 121.096 120.300 0.070 0.000 2.442 409 Y HA 0.546 5.147 4.550 0.083 0.000 0.330 409 Y C -0.696 175.239 175.900 0.059 0.000 1.100 409 Y CA -0.837 57.325 58.100 0.104 0.000 1.034 409 Y CB 1.808 40.434 38.460 0.276 0.000 1.285 409 Y HN 0.557 nan 8.280 nan 0.000 0.440 410 T N 5.314 119.429 114.554 -0.733 0.000 2.840 410 T HA 0.163 4.565 4.350 0.087 0.000 0.287 410 T C -1.510 172.705 174.700 -0.808 0.000 0.991 410 T CA -0.578 61.164 62.100 -0.598 0.000 0.964 410 T CB 0.891 69.576 68.868 -0.305 0.000 0.954 410 T HN 0.562 nan 8.240 nan 0.000 0.438 411 D N 3.580 123.635 120.400 -0.576 0.000 2.483 411 D HA 0.214 4.906 4.640 0.087 0.000 0.220 411 D C -0.171 176.077 176.300 -0.087 0.000 1.173 411 D CA -0.108 53.745 54.000 -0.244 0.000 0.964 411 D CB 0.233 41.054 40.800 0.035 0.000 1.046 411 D HN 0.492 nan 8.370 nan 0.000 0.517 412 E N 2.123 122.252 120.200 -0.120 0.000 2.340 412 E HA 0.241 4.644 4.350 0.087 0.000 0.273 412 E C 0.844 177.426 176.600 -0.030 0.000 0.891 412 E CA -0.771 55.541 56.400 -0.148 0.000 0.757 412 E CB 2.371 31.962 29.700 -0.181 0.000 1.231 412 E HN 0.219 nan 8.360 nan 0.000 0.439 413 I N 1.652 122.194 120.570 -0.046 0.000 2.361 413 I HA -0.198 4.024 4.170 0.087 0.000 0.251 413 I C 0.954 177.166 176.117 0.158 0.000 1.133 413 I CA 1.362 62.710 61.300 0.079 0.000 1.413 413 I CB 0.270 38.238 38.000 -0.053 0.000 1.073 413 I HN 0.401 nan 8.210 nan 0.000 0.424 414 N N 1.316 120.041 118.700 0.041 0.000 2.380 414 N HA 0.033 4.825 4.740 0.087 0.000 0.255 414 N C -0.388 175.169 175.510 0.080 0.000 1.158 414 N CA -0.053 53.074 53.050 0.130 0.000 0.878 414 N CB -0.246 38.255 38.487 0.025 0.000 1.138 414 N HN 0.142 nan 8.380 nan 0.000 0.509 415 N N 0.925 119.624 118.700 -0.001 0.000 2.817 415 N HA 0.011 4.804 4.740 0.087 0.000 0.234 415 N C 0.495 175.926 175.510 -0.133 0.000 1.066 415 N CA -0.330 52.601 53.050 -0.198 0.000 0.926 415 N CB 0.134 38.506 38.487 -0.192 0.000 1.176 415 N HN 0.276 nan 8.380 nan 0.000 0.506 416 Y N 0.821 121.104 120.300 -0.029 0.000 2.200 416 Y HA -0.062 4.539 4.550 0.084 0.000 0.290 416 Y C 1.958 177.923 175.900 0.108 0.000 1.137 416 Y CA 0.255 58.373 58.100 0.030 0.000 1.163 416 Y CB -0.575 37.890 38.460 0.010 0.000 0.988 416 Y HN 0.059 nan 8.280 nan 0.000 0.518 417 V N 1.518 121.232 119.914 -0.332 0.000 2.332 417 V HA -0.337 3.836 4.120 0.087 0.000 0.248 417 V C 1.694 177.685 176.094 -0.171 0.000 1.055 417 V CA 2.556 64.580 62.300 -0.460 0.000 1.038 417 V CB -0.796 30.570 31.823 -0.761 0.000 0.651 417 V HN 0.559 nan 8.190 nan 0.000 0.450 418 N N -0.652 117.993 118.700 -0.091 0.000 2.387 418 N HA -0.008 4.784 4.740 0.087 0.000 0.176 418 N C 1.115 176.788 175.510 0.272 0.000 1.022 418 N CA 0.590 53.704 53.050 0.106 0.000 0.883 418 N CB 0.099 38.603 38.487 0.028 0.000 1.019 418 N HN 0.307 nan 8.380 nan 0.000 0.435 419 N N 0.919 119.744 118.700 0.208 0.000 2.235 419 N HA 0.043 4.835 4.740 0.087 0.000 0.231 419 N C -1.095 174.624 175.510 0.347 0.000 1.177 419 N CA -0.006 53.224 53.050 0.299 0.000 0.874 419 N CB 0.444 39.073 38.487 0.235 0.000 1.097 419 N HN 0.385 nan 8.380 nan 0.000 0.518 420 E N 0.636 121.063 120.200 0.378 0.000 2.374 420 E HA 0.308 4.710 4.350 0.087 0.000 0.260 420 E C 0.084 176.910 176.600 0.377 0.000 1.101 420 E CA -0.416 56.226 56.400 0.403 0.000 0.907 420 E CB 1.265 31.196 29.700 0.384 0.000 1.014 420 E HN 0.198 nan 8.360 nan 0.000 0.427 421 I N -2.677 118.040 120.570 0.245 0.000 2.730 421 I HA 0.858 5.081 4.170 0.087 0.000 0.298 421 I C -0.988 175.121 176.117 -0.015 0.000 1.089 421 I CA -1.250 60.121 61.300 0.118 0.000 1.041 421 I CB 2.261 40.345 38.000 0.139 0.000 1.235 421 I HN 0.707 nan 8.210 nan 0.000 0.423 422 A N 3.189 125.923 122.820 -0.144 0.000 2.608 422 A HA 0.479 4.851 4.320 0.087 0.000 0.292 422 A C 0.258 178.023 177.584 0.301 0.000 1.066 422 A CA -0.540 51.506 52.037 0.015 0.000 0.676 422 A CB 0.885 19.654 19.000 -0.385 0.000 1.277 422 A HN 0.945 nan 8.150 nan 0.000 0.413 423 C N 0.683 120.228 119.300 0.409 0.000 2.376 423 C HA -0.168 4.344 4.460 0.087 0.000 0.275 423 C C 2.538 177.888 174.990 0.601 0.000 1.200 423 C CA 1.859 61.211 59.018 0.557 0.000 1.756 423 C CB -0.962 27.060 27.740 0.471 0.000 2.050 423 C HN 0.959 nan 8.230 nan 0.000 0.460 424 D N -0.663 120.054 120.400 0.530 0.000 2.218 424 D HA -0.194 4.499 4.640 0.087 0.000 0.204 424 D C 1.623 178.331 176.300 0.679 0.000 0.976 424 D CA 1.403 55.815 54.000 0.686 0.000 0.853 424 D CB -0.584 40.618 40.800 0.671 0.000 0.939 424 D HN 0.465 nan 8.370 nan 0.000 0.481 425 Y N 1.187 121.682 120.300 0.324 0.000 2.274 425 Y HA -0.050 4.570 4.550 0.116 0.000 0.290 425 Y C 1.858 177.846 175.900 0.146 0.000 1.145 425 Y CA 0.844 59.042 58.100 0.163 0.000 1.203 425 Y CB -0.849 37.652 38.460 0.068 0.000 0.984 425 Y HN 0.042 nan 8.280 nan 0.000 0.533 426 N N -0.817 118.128 118.700 0.408 0.000 2.353 426 N HA 0.127 4.919 4.740 0.087 0.000 0.185 426 N C 1.755 177.572 175.510 0.512 0.000 1.098 426 N CA 0.592 53.888 53.050 0.411 0.000 0.872 426 N CB -0.006 38.609 38.487 0.213 0.000 0.970 426 N HN 0.216 nan 8.380 nan 0.000 0.467 427 A N 0.418 123.537 122.820 0.498 0.000 1.828 427 A HA -0.003 4.369 4.320 0.087 0.000 0.215 427 A C 2.293 179.959 177.584 0.137 0.000 1.203 427 A CA 1.861 54.084 52.037 0.310 0.000 0.614 427 A CB -1.354 17.791 19.000 0.242 0.000 0.844 427 A HN 0.316 nan 8.150 nan 0.000 0.445 428 G N -1.619 107.291 108.800 0.183 0.000 2.422 428 G HA2 -0.231 3.781 3.960 0.087 0.000 0.218 428 G HA3 -0.231 3.781 3.960 0.087 0.000 0.218 428 G C 1.541 176.454 174.900 0.022 0.000 1.146 428 G CA 1.006 46.148 45.100 0.071 0.000 0.769 428 G HN 0.521 nan 8.290 nan 0.000 0.547 429 F N 1.826 121.763 119.950 -0.021 0.000 2.091 429 F HA -0.199 4.374 4.527 0.076 0.000 0.299 429 F C 2.865 178.618 175.800 -0.079 0.000 1.103 429 F CA 1.886 59.862 58.000 -0.039 0.000 1.228 429 F CB -0.121 38.876 39.000 -0.005 0.000 0.984 429 F HN 0.142 nan 8.300 nan 0.000 0.477 430 T N -0.129 114.373 114.554 -0.086 0.000 2.720 430 T HA -0.153 4.250 4.350 0.087 0.000 0.268 430 T C 1.996 176.533 174.700 -0.272 0.000 1.037 430 T CA 1.306 63.288 62.100 -0.196 0.000 1.144 430 T CB -1.079 67.808 68.868 0.031 0.000 0.864 430 T HN 0.517 nan 8.240 nan 0.000 0.444 431 G N 1.025 109.530 108.800 -0.492 0.000 2.418 431 G HA2 -0.026 3.986 3.960 0.087 0.000 0.217 431 G HA3 -0.026 3.986 3.960 0.087 0.000 0.217 431 G C 1.830 176.466 174.900 -0.440 0.000 1.158 431 G CA 0.843 45.397 45.100 -0.910 0.000 0.771 431 G HN 0.579 nan 8.290 nan 0.000 0.545 432 A N 0.479 123.147 122.820 -0.253 0.000 1.933 432 A HA 0.132 4.504 4.320 0.087 0.000 0.218 432 A C 2.424 179.922 177.584 -0.143 0.000 1.175 432 A CA 1.151 53.177 52.037 -0.018 0.000 0.628 432 A CB -0.354 18.687 19.000 0.068 0.000 0.814 432 A HN 0.355 nan 8.150 nan 0.000 0.444 433 L N -0.870 120.200 121.223 -0.254 0.000 2.093 433 L HA -0.170 4.222 4.340 0.087 0.000 0.208 433 L C 3.073 179.821 176.870 -0.204 0.000 1.085 433 L CA 0.980 55.662 54.840 -0.265 0.000 0.755 433 L CB -0.511 41.288 42.059 -0.433 0.000 0.904 433 L HN 0.433 nan 8.230 nan 0.000 0.435 434 A N -0.444 122.232 122.820 -0.240 0.000 1.933 434 A HA -0.173 4.199 4.320 0.087 0.000 0.218 434 A C 2.347 179.823 177.584 -0.180 0.000 1.175 434 A CA 1.352 53.221 52.037 -0.280 0.000 0.628 434 A CB -0.252 18.493 19.000 -0.424 0.000 0.814 434 A HN 0.158 nan 8.150 nan 0.000 0.444 435 K N -0.891 119.397 120.400 -0.187 0.000 2.025 435 K HA -0.028 4.345 4.320 0.087 0.000 0.207 435 K C 1.988 178.241 176.600 -0.579 0.000 1.049 435 K CA 1.169 57.260 56.287 -0.327 0.000 0.933 435 K CB -0.404 31.956 32.500 -0.232 0.000 0.714 435 K HN 0.392 nan 8.250 nan 0.000 0.438 436 M N -0.431 118.902 119.600 -0.446 0.000 2.175 436 M HA -0.152 4.381 4.480 0.087 0.000 0.264 436 M C 2.125 178.197 176.300 -0.381 0.000 1.063 436 M CA 1.207 56.158 55.300 -0.582 0.000 1.119 436 M CB -0.963 31.037 32.600 -1.001 0.000 1.377 436 M HN 0.100 nan 8.290 nan 0.000 0.415 437 Y N 1.439 121.588 120.300 -0.250 0.000 2.181 437 Y HA -0.239 4.365 4.550 0.090 0.000 0.288 437 Y C 2.490 178.359 175.900 -0.052 0.000 1.146 437 Y CA 2.141 60.215 58.100 -0.043 0.000 1.164 437 Y CB -0.336 38.081 38.460 -0.072 0.000 0.982 437 Y HN 0.226 nan 8.280 nan 0.000 0.515 438 K N -0.793 119.516 120.400 -0.152 0.000 2.063 438 K HA -0.248 4.124 4.320 0.087 0.000 0.208 438 K C 1.790 178.354 176.600 -0.061 0.000 1.048 438 K CA 2.191 58.389 56.287 -0.148 0.000 0.928 438 K CB -0.508 31.951 32.500 -0.069 0.000 0.713 438 K HN 0.621 nan 8.250 nan 0.000 0.442 439 H N -1.371 117.622 119.070 -0.128 0.000 2.372 439 H HA 0.055 4.664 4.556 0.089 0.000 0.301 439 H C 1.170 176.448 175.328 -0.082 0.000 1.065 439 H CA 1.128 57.120 56.048 -0.094 0.000 1.364 439 H CB 0.449 30.161 29.762 -0.084 0.000 1.406 439 H HN 0.177 nan 8.280 nan 0.000 0.521 440 S N -0.721 115.013 115.700 0.057 0.000 2.733 440 S HA 0.290 4.813 4.470 0.087 0.000 0.247 440 S C 0.847 175.510 174.600 0.104 0.000 1.043 440 S CA 0.102 58.371 58.200 0.116 0.000 1.066 440 S CB 1.762 65.126 63.200 0.273 0.000 1.045 440 S HN 0.785 nan 8.310 nan 0.000 0.586 441 G N 1.386 110.135 108.800 -0.085 0.000 2.569 441 G HA2 0.262 4.274 3.960 0.087 0.000 0.259 441 G HA3 0.262 4.274 3.960 0.087 0.000 0.259 441 G C 0.208 175.234 174.900 0.209 0.000 1.263 441 G CA -0.272 44.731 45.100 -0.162 0.000 0.928 441 G HN 1.647 nan 8.290 nan 0.000 0.572 442 G N -1.235 107.672 108.800 0.178 0.000 3.448 442 G HA2 0.421 4.433 3.960 0.087 0.000 0.685 442 G HA3 0.421 4.433 3.960 0.087 0.000 0.685 442 G C -0.796 174.255 174.900 0.253 0.000 1.151 442 G CA 0.525 45.728 45.100 0.173 0.000 1.023 442 G HN 1.147 nan 8.290 nan 0.000 0.499 443 D N 4.139 124.629 120.400 0.151 0.000 2.308 443 D HA 0.431 5.123 4.640 0.087 0.000 0.251 443 D C -1.333 174.998 176.300 0.051 0.000 1.127 443 D CA -0.641 53.438 54.000 0.131 0.000 0.876 443 D CB 1.680 42.532 40.800 0.088 0.000 1.176 443 D HN 0.351 nan 8.370 nan 0.000 0.446 444 P HA 0.154 nan 4.420 nan 0.000 0.272 444 P C 0.147 177.422 177.300 -0.042 0.000 1.240 444 P CA -0.388 62.674 63.100 -0.062 0.000 0.791 444 P CB 1.026 32.665 31.700 -0.102 0.000 0.978 445 I N 2.874 123.389 120.570 -0.091 0.000 2.452 445 I HA 0.118 4.340 4.170 0.087 0.000 0.287 445 I C -1.570 174.579 176.117 0.053 0.000 1.079 445 I CA -2.050 59.233 61.300 -0.028 0.000 1.387 445 I CB 0.387 38.339 38.000 -0.081 0.000 1.404 445 I HN 0.190 nan 8.210 nan 0.000 0.522 446 P HA -0.010 nan 4.420 nan 0.000 0.268 446 P C -0.588 176.780 177.300 0.113 0.000 1.204 446 P CA -0.003 63.148 63.100 0.085 0.000 0.768 446 P CB 0.394 32.135 31.700 0.068 0.000 0.842 447 N N 0.109 118.882 118.700 0.122 0.000 2.714 447 N HA -0.234 4.558 4.740 0.087 0.000 0.252 447 N C -0.360 175.213 175.510 0.105 0.000 1.014 447 N CA 0.680 53.801 53.050 0.118 0.000 0.735 447 N CB -1.846 36.694 38.487 0.087 0.000 0.924 447 N HN 0.474 nan 8.380 nan 0.000 0.540 448 F N 1.216 121.133 119.950 -0.056 0.000 2.538 448 F HA 0.227 4.802 4.527 0.080 0.000 0.371 448 F C 0.846 176.589 175.800 -0.095 0.000 1.087 448 F CA 0.205 58.148 58.000 -0.094 0.000 1.250 448 F CB 0.525 39.434 39.000 -0.152 0.000 1.110 448 F HN -0.033 nan 8.300 nan 0.000 0.570 449 K N 3.907 123.787 120.400 -0.867 0.000 2.444 449 K HA 0.743 5.115 4.320 0.087 0.000 0.252 449 K C -1.238 174.894 176.600 -0.780 0.000 0.993 449 K CA -1.114 54.799 56.287 -0.624 0.000 0.847 449 K CB 2.054 34.407 32.500 -0.244 0.000 1.340 449 K HN 0.499 nan 8.250 nan 0.000 0.446 450 A N 2.175 124.843 122.820 -0.252 0.000 3.219 450 A HA 0.296 4.668 4.320 0.087 0.000 0.314 450 A C -0.450 177.303 177.584 0.281 0.000 1.081 450 A CA -0.446 51.673 52.037 0.136 0.000 0.995 450 A CB -0.228 19.169 19.000 0.661 0.000 1.067 450 A HN 0.404 nan 8.150 nan 0.000 0.533 451 I N 1.805 122.454 120.570 0.133 0.000 2.269 451 I HA 0.166 4.389 4.170 0.087 0.000 0.293 451 I C 0.309 176.542 176.117 0.193 0.000 1.106 451 I CA 0.127 61.532 61.300 0.174 0.000 1.248 451 I CB -0.446 37.602 38.000 0.080 0.000 1.444 451 I HN 0.496 nan 8.210 nan 0.000 0.497 452 E N 5.480 125.864 120.200 0.306 0.000 2.349 452 E HA 0.182 4.584 4.350 0.087 0.000 0.265 452 E C 0.215 176.815 176.600 0.001 0.000 1.064 452 E CA -0.743 55.800 56.400 0.238 0.000 0.886 452 E CB 1.363 31.346 29.700 0.472 0.000 1.036 452 E HN 0.424 nan 8.360 nan 0.000 0.413 453 K N 2.440 122.803 120.400 -0.062 0.000 2.270 453 K HA 0.176 4.548 4.320 0.087 0.000 0.276 453 K C -0.426 175.855 176.600 -0.532 0.000 1.023 453 K CA -0.317 55.847 56.287 -0.205 0.000 0.955 453 K CB 0.507 32.937 32.500 -0.116 0.000 0.975 453 K HN 0.425 nan 8.250 nan 0.000 0.471 454 I N 4.225 124.349 120.570 -0.742 0.000 2.436 454 I HA -0.058 4.164 4.170 0.087 0.000 0.289 454 I C 1.235 176.920 176.117 -0.719 0.000 1.083 454 I CA -0.188 60.318 61.300 -1.324 0.000 1.372 454 I CB 1.065 38.556 38.000 -0.849 0.000 1.408 454 I HN 0.906 nan 8.210 nan 0.000 0.516 455 T N 1.543 115.728 114.554 -0.615 0.000 3.086 455 T HA 0.113 4.515 4.350 0.087 0.000 0.250 455 T C 0.383 175.107 174.700 0.040 0.000 1.074 455 T CA -0.365 61.665 62.100 -0.115 0.000 0.988 455 T CB -0.289 68.617 68.868 0.063 0.000 0.988 455 T HN 0.708 nan 8.240 nan 0.000 0.530 456 N N 0.378 119.120 118.700 0.071 0.000 2.264 456 N HA 0.165 4.957 4.740 0.087 0.000 0.288 456 N C -2.069 173.454 175.510 0.021 0.000 1.094 456 N CA -0.645 52.464 53.050 0.098 0.000 0.817 456 N CB 1.662 40.251 38.487 0.170 0.000 1.604 456 N HN -0.074 nan 8.380 nan 0.000 0.473 457 D N 1.323 121.710 120.400 -0.022 0.000 2.487 457 D HA -0.008 4.684 4.640 0.087 0.000 0.243 457 D C 0.852 177.070 176.300 -0.137 0.000 1.154 457 D CA 0.490 54.458 54.000 -0.053 0.000 0.876 457 D CB 1.538 42.297 40.800 -0.068 0.000 1.161 457 D HN 0.546 nan 8.370 nan 0.000 0.478 458 E N 0.494 120.659 120.200 -0.058 0.000 2.208 458 E HA -0.030 4.373 4.350 0.087 0.000 0.193 458 E C 0.111 176.620 176.600 -0.152 0.000 0.988 458 E CA 0.651 57.017 56.400 -0.056 0.000 0.828 458 E CB 0.537 30.286 29.700 0.082 0.000 0.763 458 E HN 0.178 nan 8.360 nan 0.000 0.478 459 V N 2.370 122.180 119.914 -0.173 0.000 2.569 459 V HA 0.337 4.510 4.120 0.087 0.000 0.301 459 V C -0.224 175.636 176.094 -0.390 0.000 1.044 459 V CA -0.717 61.474 62.300 -0.182 0.000 0.874 459 V CB 1.520 33.313 31.823 -0.050 0.000 1.002 459 V HN 0.107 nan 8.190 nan 0.000 0.424 460 I N 2.273 122.578 120.570 -0.441 0.000 3.294 460 I HA 0.784 5.006 4.170 0.087 0.000 0.311 460 I C -1.088 174.873 176.117 -0.259 0.000 1.111 460 I CA -1.166 59.657 61.300 -0.794 0.000 0.976 460 I CB 2.573 40.074 38.000 -0.832 0.000 1.260 460 I HN 0.567 nan 8.210 nan 0.000 0.474 461 I N 1.328 121.824 120.570 -0.124 0.000 2.619 461 I HA 0.481 4.703 4.170 0.087 0.000 0.292 461 I C -1.319 174.864 176.117 0.109 0.000 1.100 461 I CA -0.512 60.795 61.300 0.011 0.000 1.043 461 I CB 1.963 39.932 38.000 -0.051 0.000 1.239 461 I HN 0.675 nan 8.210 nan 0.000 0.420 462 K N 5.842 126.306 120.400 0.106 0.000 2.259 462 K HA 0.887 5.259 4.320 0.087 0.000 0.252 462 K C -1.251 175.392 176.600 0.072 0.000 0.936 462 K CA -0.750 55.617 56.287 0.132 0.000 0.810 462 K CB 2.299 34.933 32.500 0.223 0.000 1.143 462 K HN 0.634 nan 8.250 nan 0.000 0.427 463 A N 0.902 123.762 122.820 0.068 0.000 2.593 463 A HA 0.917 5.290 4.320 0.087 0.000 0.290 463 A C -1.066 176.537 177.584 0.031 0.000 1.126 463 A CA -0.606 51.460 52.037 0.049 0.000 0.695 463 A CB 2.148 21.192 19.000 0.075 0.000 1.290 463 A HN 0.746 nan 8.150 nan 0.000 0.414 464 G N -0.926 107.880 108.800 0.010 0.000 2.646 464 G HA2 0.602 4.615 3.960 0.087 0.000 0.291 464 G HA3 0.602 4.615 3.960 0.087 0.000 0.291 464 G C -1.892 172.992 174.900 -0.027 0.000 1.445 464 G CA -0.645 44.448 45.100 -0.011 0.000 0.814 464 G HN 1.299 nan 8.290 nan 0.000 0.495 465 L N 1.387 122.592 121.223 -0.031 0.000 2.361 465 L HA 0.372 4.765 4.340 0.087 0.000 0.278 465 L C 1.217 178.087 176.870 -0.001 0.000 1.113 465 L CA -0.183 54.653 54.840 -0.007 0.000 0.849 465 L CB 0.578 42.637 42.059 0.001 0.000 1.155 465 L HN 0.720 nan 8.230 nan 0.000 0.452 466 N N 1.671 120.368 118.700 -0.005 0.000 2.387 466 N HA 0.015 4.807 4.740 0.087 0.000 0.176 466 N C -0.229 175.305 175.510 0.040 0.000 1.022 466 N CA 0.319 53.370 53.050 0.003 0.000 0.883 466 N CB 0.507 38.983 38.487 -0.019 0.000 1.019 466 N HN 0.599 nan 8.380 nan 0.000 0.435 467 S N -1.101 114.650 115.700 0.085 0.000 2.547 467 S HA 0.403 4.925 4.470 0.087 0.000 0.270 467 S C -1.446 173.230 174.600 0.127 0.000 1.150 467 S CA -0.477 57.815 58.200 0.153 0.000 0.850 467 S CB 1.947 65.300 63.200 0.255 0.000 1.118 467 S HN 0.110 nan 8.310 nan 0.000 0.461 468 T N 1.408 115.922 114.554 -0.067 0.000 2.900 468 T HA 0.825 5.228 4.350 0.087 0.000 0.303 468 T C -0.419 173.837 174.700 -0.740 0.000 1.142 468 T CA 0.189 62.045 62.100 -0.408 0.000 1.007 468 T CB 1.404 70.211 68.868 -0.102 0.000 1.156 468 T HN 1.174 nan 8.240 nan 0.000 0.490 469 G N 2.455 110.596 108.800 -1.098 0.000 2.660 469 G HA2 0.568 4.580 3.960 0.087 0.000 0.290 469 G HA3 0.568 4.580 3.960 0.087 0.000 0.290 469 G C -2.454 172.236 174.900 -0.350 0.000 1.432 469 G CA -1.065 43.628 45.100 -0.680 0.000 0.807 469 G HN 0.475 nan 8.290 nan 0.000 0.485 470 P HA -0.052 nan 4.420 nan 0.000 0.221 470 P C 0.985 178.262 177.300 -0.039 0.000 1.145 470 P CA 1.357 64.425 63.100 -0.054 0.000 0.795 470 P CB 0.290 31.966 31.700 -0.040 0.000 0.775 471 N N -2.425 116.209 118.700 -0.109 0.000 2.241 471 N HA 0.033 4.825 4.740 0.087 0.000 0.238 471 N C -0.352 174.864 175.510 -0.490 0.000 1.244 471 N CA -0.464 52.476 53.050 -0.184 0.000 0.880 471 N CB -0.095 38.309 38.487 -0.137 0.000 1.179 471 N HN 0.217 nan 8.380 nan 0.000 0.513 472 Y N -2.242 117.672 120.300 -0.644 0.000 2.677 472 Y HA 0.695 5.297 4.550 0.087 0.000 0.334 472 Y C -1.597 174.111 175.900 -0.321 0.000 1.196 472 Y CA -0.973 56.625 58.100 -0.836 0.000 1.059 472 Y CB 0.781 38.963 38.460 -0.464 0.000 1.315 472 Y HN -0.159 nan 8.280 nan 0.000 0.455 473 T N 2.277 116.831 114.554 -0.001 0.000 2.881 473 T HA 0.393 4.795 4.350 0.087 0.000 0.290 473 T C -1.624 173.194 174.700 0.197 0.000 1.000 473 T CA -0.678 61.557 62.100 0.225 0.000 0.978 473 T CB 1.570 70.713 68.868 0.458 0.000 0.997 473 T HN 0.714 nan 8.240 nan 0.000 0.443 474 E N 3.648 123.947 120.200 0.164 0.000 2.191 474 E HA 0.485 4.888 4.350 0.087 0.000 0.263 474 E C -0.908 175.593 176.600 -0.164 0.000 0.881 474 E CA -0.738 55.653 56.400 -0.016 0.000 0.757 474 E CB 0.739 30.486 29.700 0.078 0.000 1.147 474 E HN 0.357 nan 8.360 nan 0.000 0.414 475 I N 3.870 124.129 120.570 -0.519 0.000 2.460 475 I HA 0.289 4.512 4.170 0.087 0.000 0.298 475 I C -0.036 175.821 176.117 -0.434 0.000 0.989 475 I CA -0.695 60.271 61.300 -0.556 0.000 1.173 475 I CB 1.496 38.876 38.000 -1.034 0.000 1.338 475 I HN 0.554 nan 8.210 nan 0.000 0.456 476 K N 5.024 125.320 120.400 -0.173 0.000 2.293 476 K HA 0.725 5.097 4.320 0.087 0.000 0.267 476 K C -1.052 175.559 176.600 0.018 0.000 1.010 476 K CA -0.346 55.920 56.287 -0.035 0.000 0.875 476 K CB 1.269 33.771 32.500 0.003 0.000 1.106 476 K HN 0.799 nan 8.250 nan 0.000 0.450 477 A N 3.328 126.212 122.820 0.106 0.000 2.374 477 A HA 0.685 5.057 4.320 0.087 0.000 0.317 477 A C -1.320 176.284 177.584 0.033 0.000 1.094 477 A CA -0.736 51.343 52.037 0.070 0.000 0.765 477 A CB 1.774 20.835 19.000 0.102 0.000 1.268 477 A HN 0.438 nan 8.150 nan 0.000 0.438 478 V N 2.098 121.974 119.914 -0.064 0.000 2.569 478 V HA 0.381 4.553 4.120 0.087 0.000 0.301 478 V C -0.423 175.477 176.094 -0.324 0.000 1.044 478 V CA -0.609 61.576 62.300 -0.190 0.000 0.874 478 V CB 1.425 33.115 31.823 -0.221 0.000 1.002 478 V HN 0.689 nan 8.190 nan 0.000 0.424 479 V N 5.237 124.962 119.914 -0.316 0.000 2.509 479 V HA 0.490 4.662 4.120 0.087 0.000 0.284 479 V C -0.925 174.928 176.094 -0.401 0.000 1.047 479 V CA -0.354 61.807 62.300 -0.232 0.000 0.952 479 V CB 1.414 33.215 31.823 -0.037 0.000 0.988 479 V HN 0.770 nan 8.190 nan 0.000 0.469 480 Y N 2.917 123.170 120.300 -0.077 0.000 2.361 480 Y HA 0.391 4.993 4.550 0.086 0.000 0.337 480 Y C 0.331 176.126 175.900 -0.175 0.000 0.965 480 Y CA -0.770 57.270 58.100 -0.099 0.000 1.091 480 Y CB 1.586 39.978 38.460 -0.114 0.000 1.182 480 Y HN 0.571 nan 8.280 nan 0.000 0.450 481 N N 3.466 122.172 118.700 0.009 0.000 2.420 481 N HA 0.115 4.907 4.740 0.087 0.000 0.249 481 N C -0.767 174.592 175.510 -0.252 0.000 1.033 481 N CA -0.081 52.928 53.050 -0.069 0.000 0.944 481 N CB 0.824 39.318 38.487 0.012 0.000 1.113 481 N HN 0.831 nan 8.380 nan 0.000 0.502 482 Q N 1.553 121.075 119.800 -0.463 0.000 2.182 482 Q HA 0.108 4.500 4.340 0.087 0.000 0.305 482 Q C -0.079 175.664 176.000 -0.428 0.000 0.880 482 Q CA -0.447 54.770 55.803 -0.976 0.000 1.131 482 Q CB 0.406 28.271 28.738 -1.455 0.000 1.237 482 Q HN 0.666 nan 8.270 nan 0.000 0.447 483 T N -2.754 111.711 114.554 -0.148 0.000 2.926 483 T HA 0.360 4.763 4.350 0.087 0.000 0.307 483 T C 1.054 175.760 174.700 0.009 0.000 1.059 483 T CA 0.354 62.463 62.100 0.016 0.000 1.122 483 T CB 1.499 70.409 68.868 0.072 0.000 0.972 483 T HN 0.332 nan 8.240 nan 0.000 0.545 484 G N 0.592 109.413 108.800 0.035 0.000 3.155 484 G HA2 0.176 4.188 3.960 0.087 0.000 0.193 484 G HA3 0.176 4.188 3.960 0.087 0.000 0.193 484 G C 0.033 174.751 174.900 -0.304 0.000 1.215 484 G CA -0.534 44.394 45.100 -0.286 0.000 0.917 484 G HN 0.741 nan 8.290 nan 0.000 0.756 485 W N 2.632 124.063 121.300 0.219 0.000 1.759 485 W HA 0.353 5.072 4.660 0.098 0.000 0.291 485 W C -2.675 173.928 176.519 0.140 0.000 0.855 485 W CA -1.310 56.161 57.345 0.210 0.000 2.167 485 W CB 1.266 30.845 29.460 0.199 0.000 2.351 485 W HN 0.075 nan 8.180 nan 0.000 0.423 486 P HA 0.486 nan 4.420 nan 0.000 0.285 486 P C -0.103 177.267 177.300 0.116 0.000 1.285 486 P CA -0.377 62.808 63.100 0.141 0.000 0.854 486 P CB 1.676 33.433 31.700 0.096 0.000 1.180 487 A N 1.798 124.667 122.820 0.081 0.000 2.540 487 A HA 0.398 4.770 4.320 0.087 0.000 0.239 487 A C 0.654 178.300 177.584 0.103 0.000 1.061 487 A CA 0.253 52.346 52.037 0.092 0.000 0.758 487 A CB -0.424 18.636 19.000 0.099 0.000 0.991 487 A HN 0.724 nan 8.150 nan 0.000 0.502 488 R N 0.514 121.084 120.500 0.117 0.000 2.690 488 R HA 0.547 4.940 4.340 0.087 0.000 0.269 488 R C -1.792 174.586 176.300 0.130 0.000 1.037 488 R CA -0.983 55.180 56.100 0.106 0.000 0.877 488 R CB 0.672 31.026 30.300 0.091 0.000 1.255 488 R HN 0.324 nan 8.270 nan 0.000 0.467 489 V N 1.498 121.480 119.914 0.113 0.000 2.637 489 V HA 0.253 4.425 4.120 0.087 0.000 0.296 489 V C 0.365 176.523 176.094 0.106 0.000 1.046 489 V CA 0.337 62.718 62.300 0.135 0.000 1.066 489 V CB 1.303 33.175 31.823 0.081 0.000 0.968 489 V HN 0.902 nan 8.190 nan 0.000 0.483 490 T N -0.174 114.447 114.554 0.111 0.000 2.977 490 T HA 0.358 4.760 4.350 0.087 0.000 0.346 490 T C -0.128 174.622 174.700 0.084 0.000 1.140 490 T CA -0.683 61.470 62.100 0.089 0.000 1.040 490 T CB 0.680 69.596 68.868 0.080 0.000 1.046 490 T HN 0.772 nan 8.240 nan 0.000 0.494 491 D N 1.779 122.223 120.400 0.073 0.000 2.424 491 D HA 0.120 4.812 4.640 0.087 0.000 0.220 491 D C 0.508 176.841 176.300 0.056 0.000 1.150 491 D CA -0.531 53.506 54.000 0.062 0.000 0.831 491 D CB 0.313 41.143 40.800 0.051 0.000 0.981 491 D HN 0.576 nan 8.370 nan 0.000 0.500 492 K N 0.645 121.085 120.400 0.067 0.000 2.972 492 K HA 0.225 4.597 4.320 0.087 0.000 0.209 492 K C -0.364 176.293 176.600 0.094 0.000 1.128 492 K CA -0.561 55.768 56.287 0.069 0.000 1.024 492 K CB 1.231 33.771 32.500 0.067 0.000 0.754 492 K HN 0.015 nan 8.250 nan 0.000 0.454 493 I N 1.967 122.597 120.570 0.099 0.000 2.440 493 I HA 0.221 4.444 4.170 0.087 0.000 0.294 493 I C 0.763 176.966 176.117 0.144 0.000 0.995 493 I CA -0.124 61.258 61.300 0.137 0.000 1.306 493 I CB 1.162 39.242 38.000 0.133 0.000 1.407 493 I HN 0.161 nan 8.210 nan 0.000 0.501 494 S N 5.410 121.238 115.700 0.212 0.000 2.596 494 S HA 0.857 5.380 4.470 0.087 0.000 0.270 494 S C -0.922 173.900 174.600 0.369 0.000 1.155 494 S CA -0.771 57.525 58.200 0.160 0.000 0.827 494 S CB 2.470 65.707 63.200 0.061 0.000 1.130 494 S HN 0.454 nan 8.310 nan 0.000 0.467 495 F N -1.261 118.788 119.950 0.164 0.000 2.643 495 F HA 0.876 5.455 4.527 0.087 0.000 0.314 495 F C -1.237 174.632 175.800 0.116 0.000 1.096 495 F CA -1.097 57.046 58.000 0.239 0.000 0.953 495 F CB 1.420 40.536 39.000 0.194 0.000 1.345 495 F HN 0.643 nan 8.300 nan 0.000 0.468 496 K N 1.279 121.925 120.400 0.409 0.000 2.397 496 K HA 0.363 4.735 4.320 0.087 0.000 0.253 496 K C -2.254 174.379 176.600 0.056 0.000 0.932 496 K CA -0.865 55.425 56.287 0.005 0.000 0.795 496 K CB 2.627 34.825 32.500 -0.504 0.000 1.159 496 K HN 0.770 nan 8.250 nan 0.000 0.424 497 Y N 3.313 123.561 120.300 -0.087 0.000 2.356 497 Y HA 0.364 4.966 4.550 0.087 0.000 0.334 497 Y C -1.305 174.579 175.900 -0.027 0.000 0.958 497 Y CA -0.974 57.204 58.100 0.131 0.000 1.196 497 Y CB 0.448 39.132 38.460 0.374 0.000 1.137 497 Y HN 0.422 nan 8.280 nan 0.000 0.485 498 F N 6.633 126.511 119.950 -0.121 0.000 2.394 498 F HA 0.551 5.130 4.527 0.087 0.000 0.340 498 F C -0.065 175.688 175.800 -0.077 0.000 1.105 498 F CA -0.310 57.659 58.000 -0.050 0.000 1.124 498 F CB 1.050 40.001 39.000 -0.082 0.000 1.145 498 F HN 0.330 nan 8.300 nan 0.000 0.505 499 M N 2.298 122.061 119.600 0.272 0.000 2.572 499 M HA 0.285 4.817 4.480 0.087 0.000 0.299 499 M C -1.327 175.120 176.300 0.246 0.000 1.205 499 M CA -0.905 54.523 55.300 0.214 0.000 0.876 499 M CB 2.160 34.925 32.600 0.274 0.000 1.728 499 M HN 0.373 nan 8.290 nan 0.000 0.458 500 D N 2.379 122.862 120.400 0.138 0.000 2.373 500 D HA 0.332 5.024 4.640 0.087 0.000 0.227 500 D C -0.612 175.748 176.300 0.100 0.000 1.091 500 D CA -0.152 53.937 54.000 0.147 0.000 0.840 500 D CB 0.970 41.816 40.800 0.077 0.000 1.060 500 D HN 0.619 nan 8.370 nan 0.000 0.502 501 L N 3.429 124.775 121.223 0.207 0.000 2.928 501 L HA 0.045 4.438 4.340 0.087 0.000 0.246 501 L C 2.138 179.049 176.870 0.069 0.000 1.239 501 L CA -0.226 54.658 54.840 0.074 0.000 1.035 501 L CB 0.027 42.040 42.059 -0.077 0.000 1.360 501 L HN 0.330 nan 8.230 nan 0.000 0.529 502 S N 0.134 115.887 115.700 0.089 0.000 2.374 502 S HA -0.243 4.279 4.470 0.087 0.000 0.227 502 S C 1.790 176.399 174.600 0.016 0.000 1.037 502 S CA 1.522 59.760 58.200 0.064 0.000 1.024 502 S CB -0.245 62.986 63.200 0.052 0.000 0.861 502 S HN 0.663 nan 8.310 nan 0.000 0.456 503 E N 1.641 121.841 120.200 -0.000 0.000 2.204 503 E HA -0.120 4.282 4.350 0.087 0.000 0.194 503 E C 1.999 178.573 176.600 -0.044 0.000 0.989 503 E CA 0.844 57.236 56.400 -0.013 0.000 0.824 503 E CB -0.450 29.261 29.700 0.019 0.000 0.756 503 E HN 0.538 nan 8.360 nan 0.000 0.477 504 I N 1.412 121.992 120.570 0.017 0.000 2.277 504 I HA -0.146 4.076 4.170 0.087 0.000 0.243 504 I C 2.693 178.774 176.117 -0.060 0.000 1.094 504 I CA 0.491 61.808 61.300 0.028 0.000 1.393 504 I CB -1.103 36.963 38.000 0.109 0.000 1.078 504 I HN -0.017 nan 8.210 nan 0.000 0.417 505 V N 1.698 121.590 119.914 -0.037 0.000 2.295 505 V HA -0.257 3.915 4.120 0.087 0.000 0.246 505 V C 2.874 178.935 176.094 -0.054 0.000 1.049 505 V CA 1.943 64.227 62.300 -0.027 0.000 1.024 505 V CB -1.217 30.621 31.823 0.024 0.000 0.648 505 V HN 0.452 nan 8.190 nan 0.000 0.447 506 A N -0.078 122.704 122.820 -0.063 0.000 1.978 506 A HA -0.089 4.283 4.320 0.087 0.000 0.220 506 A C 2.249 179.747 177.584 -0.143 0.000 1.170 506 A CA 1.899 53.889 52.037 -0.078 0.000 0.636 506 A CB -0.629 18.332 19.000 -0.064 0.000 0.810 506 A HN 0.622 nan 8.150 nan 0.000 0.448 507 A N -1.729 120.936 122.820 -0.258 0.000 2.235 507 A HA 0.396 4.768 4.320 0.087 0.000 0.208 507 A C 1.724 179.164 177.584 -0.240 0.000 1.172 507 A CA 1.205 52.991 52.037 -0.418 0.000 0.786 507 A CB -0.957 17.374 19.000 -1.115 0.000 0.804 507 A HN 1.934 nan 8.150 nan 0.000 0.479 508 G N -1.008 107.710 108.800 -0.137 0.000 2.149 508 G HA2 -0.156 3.856 3.960 0.087 0.000 0.235 508 G HA3 -0.156 3.856 3.960 0.087 0.000 0.235 508 G C -0.206 174.672 174.900 -0.038 0.000 1.018 508 G CA 0.193 45.253 45.100 -0.066 0.000 0.728 508 G HN 0.321 nan 8.290 nan 0.000 0.508 509 I N 0.631 121.178 120.570 -0.039 0.000 2.433 509 I HA 0.312 4.535 4.170 0.087 0.000 0.292 509 I C -0.046 176.071 176.117 0.000 0.000 1.001 509 I CA -1.314 59.992 61.300 0.010 0.000 1.119 509 I CB 1.666 39.709 38.000 0.072 0.000 1.289 509 I HN 0.118 nan 8.210 nan 0.000 0.438 510 D N 9.091 129.494 120.400 0.004 0.000 2.412 510 D HA 0.063 4.755 4.640 0.087 0.000 0.257 510 D C -1.551 174.725 176.300 -0.040 0.000 1.217 510 D CA -1.366 52.628 54.000 -0.009 0.000 0.897 510 D CB 1.288 42.090 40.800 0.003 0.000 1.132 510 D HN 0.211 nan 8.370 nan 0.000 0.493 511 P HA -0.099 nan 4.420 nan 0.000 0.218 511 P C 1.414 178.597 177.300 -0.196 0.000 1.149 511 P CA 0.815 63.755 63.100 -0.265 0.000 0.817 511 P CB 0.173 31.429 31.700 -0.741 0.000 0.785 512 L N -0.258 120.906 121.223 -0.099 0.000 2.610 512 L HA 0.035 4.428 4.340 0.087 0.000 0.232 512 L C 2.109 178.971 176.870 -0.012 0.000 1.149 512 L CA 1.006 55.835 54.840 -0.019 0.000 0.872 512 L CB -0.829 41.254 42.059 0.040 0.000 0.992 512 L HN 0.108 nan 8.230 nan 0.000 0.447 513 S N -0.930 114.761 115.700 -0.016 0.000 2.517 513 S HA 0.151 4.673 4.470 0.087 0.000 0.214 513 S C 0.822 175.418 174.600 -0.007 0.000 0.991 513 S CA -0.440 57.756 58.200 -0.006 0.000 0.906 513 S CB -0.144 63.057 63.200 0.002 0.000 0.789 513 S HN 0.224 nan 8.310 nan 0.000 0.513 514 L N 2.785 124.006 121.223 -0.003 0.000 2.525 514 L HA 0.187 4.580 4.340 0.087 0.000 0.278 514 L C -0.044 176.812 176.870 -0.024 0.000 1.218 514 L CA -0.474 54.363 54.840 -0.005 0.000 0.878 514 L CB 0.380 42.455 42.059 0.028 0.000 1.127 514 L HN 0.068 nan 8.230 nan 0.000 0.492 515 V N 2.475 122.360 119.914 -0.049 0.000 2.470 515 V HA 0.151 4.324 4.120 0.087 0.000 0.276 515 V C 0.682 176.742 176.094 -0.058 0.000 1.040 515 V CA -0.301 61.966 62.300 -0.056 0.000 1.008 515 V CB 1.026 32.806 31.823 -0.072 0.000 0.990 515 V HN 0.919 nan 8.190 nan 0.000 0.477 516 T N 2.008 116.541 114.554 -0.036 0.000 2.888 516 T HA 0.846 5.248 4.350 0.087 0.000 0.284 516 T C -0.250 174.438 174.700 -0.020 0.000 1.017 516 T CA -0.420 61.673 62.100 -0.011 0.000 1.022 516 T CB 1.880 70.751 68.868 0.004 0.000 1.013 516 T HN 0.853 nan 8.240 nan 0.000 0.465 517 S N 0.548 116.249 115.700 0.001 0.000 2.643 517 S HA 0.770 5.292 4.470 0.087 0.000 0.270 517 S C -0.986 173.636 174.600 0.037 0.000 1.166 517 S CA -0.973 57.222 58.200 -0.008 0.000 0.815 517 S CB 1.565 64.735 63.200 -0.050 0.000 1.139 517 S HN 1.153 nan 8.310 nan 0.000 0.472 518 S N 0.822 116.537 115.700 0.026 0.000 2.736 518 S HA 0.375 4.897 4.470 0.087 0.000 0.285 518 S C 0.135 174.759 174.600 0.040 0.000 1.163 518 S CA -0.546 57.690 58.200 0.060 0.000 1.025 518 S CB 0.570 63.806 63.200 0.061 0.000 1.030 518 S HN 0.824 nan 8.310 nan 0.000 0.486 519 N N 3.682 122.415 118.700 0.056 0.000 2.412 519 N HA 0.045 4.837 4.740 0.087 0.000 0.184 519 N C -0.239 175.368 175.510 0.162 0.000 1.101 519 N CA 0.199 53.289 53.050 0.067 0.000 0.881 519 N CB 0.050 38.559 38.487 0.037 0.000 0.969 519 N HN 0.661 nan 8.380 nan 0.000 0.459 520 Y N 0.581 120.891 120.300 0.015 0.000 2.465 520 Y HA 0.421 5.023 4.550 0.087 0.000 0.323 520 Y C -1.620 174.306 175.900 0.043 0.000 1.191 520 Y CA -0.922 57.191 58.100 0.022 0.000 1.082 520 Y CB 1.028 39.498 38.460 0.017 0.000 1.334 520 Y HN 0.181 nan 8.280 nan 0.000 0.449 521 S N 3.651 118.831 115.700 -0.867 0.000 2.567 521 S HA 0.614 5.136 4.470 0.087 0.000 0.270 521 S C -1.962 172.246 174.600 -0.652 0.000 1.152 521 S CA -1.181 56.666 58.200 -0.589 0.000 0.835 521 S CB 2.149 65.229 63.200 -0.200 0.000 1.115 521 S HN 0.654 nan 8.310 nan 0.000 0.459 522 E N 0.229 120.212 120.200 -0.362 0.000 2.191 522 E HA 0.648 5.050 4.350 0.087 0.000 0.274 522 E C -0.148 176.385 176.600 -0.111 0.000 0.948 522 E CA -0.665 55.612 56.400 -0.204 0.000 0.802 522 E CB 1.593 31.240 29.700 -0.088 0.000 1.137 522 E HN 1.435 nan 8.360 nan 0.000 0.397 523 G N 2.122 110.876 108.800 -0.077 0.000 3.367 523 G HA2 -0.180 3.832 3.960 0.087 0.000 0.686 523 G HA3 -0.180 3.832 3.960 0.087 0.000 0.686 523 G C 0.074 174.945 174.900 -0.048 0.000 1.146 523 G CA -0.734 44.340 45.100 -0.043 0.000 0.913 523 G HN 0.531 nan 8.290 nan 0.000 0.554 524 K N 0.765 121.146 120.400 -0.030 0.000 2.365 524 K HA -0.002 4.370 4.320 0.087 0.000 0.199 524 K C 1.567 178.150 176.600 -0.029 0.000 1.045 524 K CA 1.001 57.270 56.287 -0.029 0.000 0.962 524 K CB 0.096 32.585 32.500 -0.017 0.000 0.759 524 K HN 0.425 nan 8.250 nan 0.000 0.469 525 N N 0.549 119.234 118.700 -0.025 0.000 2.236 525 N HA -0.005 4.788 4.740 0.087 0.000 0.196 525 N C -0.284 175.204 175.510 -0.037 0.000 1.114 525 N CA 0.271 53.306 53.050 -0.025 0.000 0.859 525 N CB 0.671 39.150 38.487 -0.014 0.000 0.982 525 N HN -0.016 nan 8.380 nan 0.000 0.493 526 T N 2.251 116.778 114.554 -0.044 0.000 2.871 526 T HA 0.077 4.479 4.350 0.087 0.000 0.296 526 T C 0.321 174.977 174.700 -0.073 0.000 0.998 526 T CA 0.637 62.702 62.100 -0.058 0.000 1.162 526 T CB 0.458 69.291 68.868 -0.057 0.000 0.947 526 T HN 0.010 nan 8.240 nan 0.000 0.536 527 K N 2.500 122.841 120.400 -0.099 0.000 2.426 527 K HA 0.538 4.910 4.320 0.087 0.000 0.254 527 K C -1.213 175.291 176.600 -0.160 0.000 0.936 527 K CA -0.844 55.379 56.287 -0.107 0.000 0.801 527 K CB 2.355 34.801 32.500 -0.090 0.000 1.139 527 K HN 0.258 nan 8.250 nan 0.000 0.424 528 V N 2.684 122.512 119.914 -0.144 0.000 2.370 528 V HA 0.154 4.327 4.120 0.087 0.000 0.283 528 V C 0.465 176.469 176.094 -0.151 0.000 1.023 528 V CA -0.580 61.607 62.300 -0.188 0.000 0.857 528 V CB 1.208 32.955 31.823 -0.125 0.000 0.985 528 V HN 0.956 nan 8.190 nan 0.000 0.443 529 S N 4.456 120.046 115.700 -0.185 0.000 2.634 529 S HA 0.615 5.138 4.470 0.087 0.000 0.261 529 S C 0.591 175.113 174.600 -0.129 0.000 1.271 529 S CA 0.028 58.136 58.200 -0.153 0.000 0.985 529 S CB 1.278 64.363 63.200 -0.192 0.000 0.968 529 S HN 0.976 nan 8.310 nan 0.000 0.568 530 G N -0.522 108.213 108.800 -0.108 0.000 2.563 530 G HA2 0.471 4.483 3.960 0.087 0.000 0.283 530 G HA3 0.471 4.483 3.960 0.087 0.000 0.283 530 G C -0.527 174.312 174.900 -0.101 0.000 1.309 530 G CA -0.885 44.168 45.100 -0.079 0.000 1.022 530 G HN 0.819 nan 8.290 nan 0.000 0.501 531 V N 0.283 120.167 119.914 -0.051 0.000 2.572 531 V HA 0.248 4.420 4.120 0.087 0.000 0.291 531 V C 0.329 176.396 176.094 -0.044 0.000 1.039 531 V CA 0.352 62.634 62.300 -0.029 0.000 1.055 531 V CB 0.411 32.253 31.823 0.033 0.000 0.969 531 V HN 0.375 nan 8.190 nan 0.000 0.482 532 L N 7.228 128.365 121.223 -0.144 0.000 2.354 532 L HA 0.587 4.980 4.340 0.087 0.000 0.269 532 L C -2.411 174.556 176.870 0.161 0.000 1.005 532 L CA -1.973 52.792 54.840 -0.125 0.000 0.819 532 L CB 2.720 44.462 42.059 -0.530 0.000 1.311 532 L HN 0.411 nan 8.230 nan 0.000 0.423 533 P HA -0.018 nan 4.420 nan 0.000 0.278 533 P C -0.645 176.845 177.300 0.317 0.000 1.238 533 P CA -0.205 62.970 63.100 0.125 0.000 0.794 533 P CB 1.776 33.514 31.700 0.063 0.000 0.955 534 W N 2.796 124.096 121.300 -0.001 0.000 3.412 534 W HA 0.152 4.864 4.660 0.087 0.000 0.236 534 W C -0.846 175.642 176.519 -0.052 0.000 1.030 534 W CA 0.481 57.883 57.345 0.094 0.000 1.850 534 W CB 0.710 30.312 29.460 0.237 0.000 0.979 534 W HN 0.240 nan 8.180 nan 0.000 0.716 535 D N 1.312 121.725 120.400 0.021 0.000 2.429 535 D HA 0.121 4.813 4.640 0.087 0.000 0.255 535 D C 1.086 177.308 176.300 -0.130 0.000 1.257 535 D CA -0.008 53.934 54.000 -0.098 0.000 0.890 535 D CB 0.475 41.266 40.800 -0.016 0.000 1.267 535 D HN -0.022 nan 8.370 nan 0.000 0.521 536 V N 0.938 120.745 119.914 -0.177 0.000 2.380 536 V HA -0.178 3.994 4.120 0.087 0.000 0.251 536 V C 2.178 178.248 176.094 -0.040 0.000 1.063 536 V CA 1.984 64.186 62.300 -0.163 0.000 1.055 536 V CB -1.088 30.697 31.823 -0.063 0.000 0.657 536 V HN 0.400 nan 8.190 nan 0.000 0.455 537 S N 0.861 116.540 115.700 -0.036 0.000 2.419 537 S HA -0.179 4.343 4.470 0.087 0.000 0.235 537 S C 1.577 176.180 174.600 0.004 0.000 1.019 537 S CA 1.833 60.026 58.200 -0.010 0.000 0.982 537 S CB -0.690 62.495 63.200 -0.025 0.000 0.789 537 S HN 0.786 nan 8.310 nan 0.000 0.490 538 N N 1.377 120.076 118.700 -0.001 0.000 2.234 538 N HA 0.186 4.978 4.740 0.087 0.000 0.227 538 N C -0.456 175.089 175.510 0.057 0.000 1.151 538 N CA -0.003 53.060 53.050 0.021 0.000 0.865 538 N CB 0.261 38.753 38.487 0.009 0.000 1.066 538 N HN 0.347 nan 8.380 nan 0.000 0.515 539 N N -0.034 118.712 118.700 0.077 0.000 2.741 539 N HA -0.140 4.653 4.740 0.087 0.000 0.250 539 N C -0.741 174.912 175.510 0.239 0.000 1.115 539 N CA 0.426 53.608 53.050 0.219 0.000 0.724 539 N CB -1.448 37.164 38.487 0.208 0.000 1.090 539 N HN 0.007 nan 8.380 nan 0.000 0.558 540 V N 1.399 121.332 119.914 0.033 0.000 2.407 540 V HA 0.464 4.637 4.120 0.087 0.000 0.278 540 V C 0.118 176.208 176.094 -0.007 0.000 1.037 540 V CA -0.208 62.177 62.300 0.142 0.000 0.900 540 V CB 0.728 32.664 31.823 0.189 0.000 0.983 540 V HN 0.089 nan 8.190 nan 0.000 0.459 541 Y N 4.177 124.684 120.300 0.345 0.000 2.665 541 Y HA 0.801 5.403 4.550 0.087 0.000 0.336 541 Y C -0.267 175.861 175.900 0.380 0.000 1.085 541 Y CA -1.175 57.142 58.100 0.362 0.000 1.096 541 Y CB 2.009 40.602 38.460 0.221 0.000 1.301 541 Y HN 0.692 nan 8.280 nan 0.000 0.493 542 Y N -2.707 117.726 120.300 0.222 0.000 2.638 542 Y HA 0.821 5.423 4.550 0.087 0.000 0.335 542 Y C -2.277 173.621 175.900 -0.004 0.000 1.155 542 Y CA -1.533 56.532 58.100 -0.059 0.000 1.046 542 Y CB 0.799 38.878 38.460 -0.636 0.000 1.303 542 Y HN 0.318 nan 8.280 nan 0.000 0.460 543 V N 2.727 122.631 119.914 -0.016 0.000 2.459 543 V HA 0.337 4.510 4.120 0.087 0.000 0.295 543 V C -0.706 175.290 176.094 -0.163 0.000 1.029 543 V CA -0.838 61.368 62.300 -0.157 0.000 0.874 543 V CB 1.539 33.334 31.823 -0.047 0.000 0.985 543 V HN 0.846 nan 8.190 nan 0.000 0.438 544 N N 3.253 121.796 118.700 -0.260 0.000 2.421 544 N HA 0.486 5.279 4.740 0.087 0.000 0.285 544 N C -1.400 173.866 175.510 -0.407 0.000 1.027 544 N CA -0.256 52.678 53.050 -0.194 0.000 0.918 544 N CB 1.946 40.391 38.487 -0.071 0.000 1.152 544 N HN 0.405 nan 8.380 nan 0.000 0.485 545 V N 3.000 122.515 119.914 -0.664 0.000 2.378 545 V HA 0.209 4.381 4.120 0.087 0.000 0.288 545 V C -0.378 175.386 176.094 -0.550 0.000 1.016 545 V CA -0.801 61.010 62.300 -0.817 0.000 0.840 545 V CB 1.395 32.246 31.823 -1.621 0.000 0.994 545 V HN 0.626 nan 8.190 nan 0.000 0.431 546 D N 3.911 124.132 120.400 -0.298 0.000 2.217 546 D HA 0.484 5.177 4.640 0.087 0.000 0.243 546 D C 0.232 176.476 176.300 -0.094 0.000 1.054 546 D CA -0.282 53.628 54.000 -0.151 0.000 0.838 546 D CB 2.010 42.749 40.800 -0.101 0.000 1.162 546 D HN 0.415 nan 8.370 nan 0.000 0.472 547 L N 2.289 123.495 121.223 -0.028 0.000 2.959 547 L HA 0.182 4.574 4.340 0.087 0.000 0.259 547 L C 0.657 177.538 176.870 0.018 0.000 1.185 547 L CA -0.203 54.641 54.840 0.007 0.000 0.998 547 L CB 0.456 42.548 42.059 0.054 0.000 1.337 547 L HN 0.259 nan 8.230 nan 0.000 0.555 548 T N 0.857 115.418 114.554 0.012 0.000 2.905 548 T HA 0.230 4.632 4.350 0.087 0.000 0.299 548 T C 1.259 175.967 174.700 0.013 0.000 1.024 548 T CA 1.431 63.543 62.100 0.020 0.000 1.151 548 T CB 0.903 69.779 68.868 0.014 0.000 0.987 548 T HN 0.649 nan 8.240 nan 0.000 0.535 549 G N 2.763 111.576 108.800 0.021 0.000 2.234 549 G HA2 -0.190 3.823 3.960 0.087 0.000 0.235 549 G HA3 -0.190 3.823 3.960 0.087 0.000 0.235 549 G C -0.004 174.910 174.900 0.024 0.000 0.997 549 G CA -0.472 44.638 45.100 0.017 0.000 0.623 549 G HN 0.631 nan 8.290 nan 0.000 0.514 550 E N 0.904 121.122 120.200 0.031 0.000 2.290 550 E HA 0.245 4.647 4.350 0.087 0.000 0.277 550 E C 0.211 176.851 176.600 0.067 0.000 1.035 550 E CA -0.533 55.891 56.400 0.041 0.000 0.873 550 E CB 0.951 30.673 29.700 0.035 0.000 1.029 550 E HN 0.324 nan 8.360 nan 0.000 0.419 551 N N 3.987 122.740 118.700 0.088 0.000 3.178 551 N HA 0.050 4.843 4.740 0.087 0.000 0.300 551 N C -0.726 174.925 175.510 0.235 0.000 1.242 551 N CA -0.060 53.077 53.050 0.145 0.000 1.192 551 N CB -0.584 37.985 38.487 0.137 0.000 1.463 551 N HN 0.353 nan 8.380 nan 0.000 0.539 552 I N 3.054 123.722 120.570 0.163 0.000 2.416 552 I HA 0.181 4.403 4.170 0.087 0.000 0.288 552 I C -0.323 175.917 176.117 0.206 0.000 1.051 552 I CA -0.768 60.604 61.300 0.119 0.000 1.375 552 I CB 0.036 38.074 38.000 0.064 0.000 1.407 552 I HN 0.303 nan 8.210 nan 0.000 0.516 553 Y N 5.652 126.005 120.300 0.088 0.000 2.571 553 Y HA 0.539 5.140 4.550 0.086 0.000 0.341 553 Y C -2.894 173.106 175.900 0.168 0.000 1.076 553 Y CA -3.028 55.137 58.100 0.108 0.000 1.029 553 Y CB 1.254 39.767 38.460 0.089 0.000 1.308 553 Y HN 0.276 nan 8.280 nan 0.000 0.461 554 P HA 0.220 nan 4.420 nan 0.000 0.230 554 P C 0.169 177.682 177.300 0.355 0.000 1.791 554 P CA 0.522 63.788 63.100 0.275 0.000 1.020 554 P CB -0.107 31.748 31.700 0.258 0.000 1.977 555 G N 0.176 109.135 108.800 0.266 0.000 4.530 555 G HA2 0.515 4.528 3.960 0.087 0.000 0.284 555 G HA3 0.515 4.528 3.960 0.087 0.000 0.284 555 G C 0.137 175.280 174.900 0.405 0.000 1.008 555 G CA -0.077 45.365 45.100 0.571 0.000 0.770 555 G HN 0.658 nan 8.290 nan 0.000 0.424 556 G N -0.828 108.060 108.800 0.146 0.000 2.347 556 G HA2 0.270 4.282 3.960 0.087 0.000 0.303 556 G HA3 0.270 4.282 3.960 0.087 0.000 0.303 556 G C 0.171 175.114 174.900 0.072 0.000 1.481 556 G CA -0.469 44.702 45.100 0.118 0.000 0.914 556 G HN -0.086 nan 8.290 nan 0.000 0.638 557 Q N 0.040 119.885 119.800 0.075 0.000 2.050 557 Q HA -0.147 4.246 4.340 0.087 0.000 0.202 557 Q C 2.874 178.935 176.000 0.103 0.000 0.980 557 Q CA 2.410 58.273 55.803 0.101 0.000 0.840 557 Q CB -0.434 28.353 28.738 0.081 0.000 0.898 557 Q HN 0.805 nan 8.270 nan 0.000 0.424 558 S N 0.308 116.046 115.700 0.063 0.000 2.395 558 S HA 0.072 4.595 4.470 0.087 0.000 0.225 558 S C 2.194 176.782 174.600 -0.021 0.000 1.027 558 S CA 0.741 58.965 58.200 0.040 0.000 0.965 558 S CB -0.226 63.002 63.200 0.046 0.000 0.812 558 S HN 0.335 nan 8.310 nan 0.000 0.482 559 A N 1.476 124.237 122.820 -0.098 0.000 1.908 559 A HA -0.132 4.240 4.320 0.087 0.000 0.218 559 A C 2.498 179.896 177.584 -0.311 0.000 1.181 559 A CA 1.646 53.467 52.037 -0.361 0.000 0.627 559 A CB -1.608 16.906 19.000 -0.811 0.000 0.818 559 A HN 1.116 nan 8.150 nan 0.000 0.445 560 C N -0.788 118.447 119.300 -0.107 0.000 2.626 560 C HA 0.541 5.053 4.460 0.087 0.000 0.266 560 C C 1.020 176.047 174.990 0.062 0.000 1.317 560 C CA -0.148 58.886 59.018 0.028 0.000 1.716 560 C CB -1.897 25.987 27.740 0.240 0.000 1.819 560 C HN 0.628 nan 8.230 nan 0.000 0.578 561 R N -0.840 119.661 120.500 0.001 0.000 2.836 561 R HA 0.807 5.200 4.340 0.087 0.000 0.269 561 R C -1.212 175.021 176.300 -0.112 0.000 1.010 561 R CA -0.652 55.370 56.100 -0.131 0.000 0.930 561 R CB 0.907 31.069 30.300 -0.231 0.000 1.218 561 R HN 0.006 nan 8.270 nan 0.000 0.473 562 R N 1.285 121.691 120.500 -0.158 0.000 2.510 562 R HA 0.223 4.616 4.340 0.087 0.000 0.294 562 R C -1.317 174.950 176.300 -0.056 0.000 1.056 562 R CA -0.676 55.386 56.100 -0.064 0.000 0.918 562 R CB 1.930 32.225 30.300 -0.009 0.000 1.187 562 R HN 0.885 nan 8.270 nan 0.000 0.437 563 E N 2.254 122.451 120.200 -0.005 0.000 2.266 563 E HA 0.471 4.874 4.350 0.087 0.000 0.277 563 E C -0.996 175.666 176.600 0.103 0.000 1.018 563 E CA -0.635 55.809 56.400 0.074 0.000 0.840 563 E CB 1.261 31.083 29.700 0.203 0.000 1.082 563 E HN 0.199 nan 8.360 nan 0.000 0.395 564 V N 4.254 124.288 119.914 0.200 0.000 2.612 564 V HA 0.210 4.383 4.120 0.087 0.000 0.301 564 V C -0.839 175.465 176.094 0.350 0.000 1.059 564 V CA -0.878 61.573 62.300 0.252 0.000 0.886 564 V CB 1.686 33.719 31.823 0.351 0.000 1.007 564 V HN 0.737 nan 8.190 nan 0.000 0.426 565 Q N 4.346 124.315 119.800 0.282 0.000 2.293 565 Q HA 0.782 5.174 4.340 0.087 0.000 0.261 565 Q C -1.231 174.902 176.000 0.221 0.000 0.960 565 Q CA -0.450 55.462 55.803 0.182 0.000 0.882 565 Q CB 2.515 31.350 28.738 0.161 0.000 1.275 565 Q HN 0.764 nan 8.270 nan 0.000 0.445 566 F N -0.900 119.077 119.950 0.045 0.000 2.613 566 F HA 0.733 5.312 4.527 0.087 0.000 0.310 566 F C -1.067 174.717 175.800 -0.027 0.000 1.085 566 F CA -1.245 56.754 58.000 -0.001 0.000 0.945 566 F CB 1.646 40.644 39.000 -0.004 0.000 1.298 566 F HN 0.328 nan 8.300 nan 0.000 0.455 567 R N 2.265 122.815 120.500 0.084 0.000 2.744 567 R HA 0.821 5.213 4.340 0.087 0.000 0.279 567 R C -2.198 174.121 176.300 0.033 0.000 0.977 567 R CA -0.859 55.233 56.100 -0.014 0.000 0.906 567 R CB 2.091 32.331 30.300 -0.100 0.000 1.197 567 R HN 0.838 nan 8.270 nan 0.000 0.463 568 I N 2.470 123.035 120.570 -0.008 0.000 2.466 568 I HA 0.544 4.766 4.170 0.087 0.000 0.289 568 I C -0.675 175.201 176.117 -0.401 0.000 1.026 568 I CA -0.328 60.929 61.300 -0.071 0.000 1.078 568 I CB 2.141 40.230 38.000 0.149 0.000 1.249 568 I HN 0.719 nan 8.210 nan 0.000 0.429 569 A N 4.140 126.737 122.820 -0.373 0.000 2.386 569 A HA 0.962 5.334 4.320 0.087 0.000 0.311 569 A C -0.389 176.977 177.584 -0.363 0.000 1.068 569 A CA -0.575 51.178 52.037 -0.472 0.000 0.743 569 A CB 1.365 20.200 19.000 -0.275 0.000 1.258 569 A HN 0.812 nan 8.150 nan 0.000 0.429 570 A N 2.283 124.871 122.820 -0.386 0.000 2.259 570 A HA 0.791 5.163 4.320 0.087 0.000 0.278 570 A C -2.523 175.002 177.584 -0.099 0.000 1.107 570 A CA -1.596 50.382 52.037 -0.098 0.000 0.828 570 A CB -0.517 18.491 19.000 0.012 0.000 1.111 570 A HN 0.570 nan 8.150 nan 0.000 0.498 571 P HA 0.054 nan 4.420 nan 0.000 0.267 571 P C -0.436 176.821 177.300 -0.072 0.000 1.200 571 P CA 0.072 63.152 63.100 -0.033 0.000 0.772 571 P CB 0.275 31.994 31.700 0.032 0.000 0.855 572 Q N 1.541 121.307 119.800 -0.056 0.000 2.315 572 Q HA 0.180 4.573 4.340 0.087 0.000 0.289 572 Q C 1.319 177.290 176.000 -0.047 0.000 1.044 572 Q CA 1.387 57.159 55.803 -0.052 0.000 0.920 572 Q CB -0.410 28.303 28.738 -0.041 0.000 1.214 572 Q HN 0.806 nan 8.270 nan 0.000 0.392 573 G N 2.088 110.860 108.800 -0.048 0.000 2.234 573 G HA2 -0.325 3.687 3.960 0.087 0.000 0.260 573 G HA3 -0.325 3.687 3.960 0.087 0.000 0.260 573 G C 0.223 175.081 174.900 -0.071 0.000 0.987 573 G CA 0.539 45.614 45.100 -0.042 0.000 0.625 573 G HN 0.864 nan 8.290 nan 0.000 0.532 574 T N -1.693 112.775 114.554 -0.144 0.000 2.874 574 T HA 0.596 4.998 4.350 0.087 0.000 0.281 574 T C 0.995 175.513 174.700 -0.305 0.000 0.994 574 T CA 0.955 62.881 62.100 -0.291 0.000 1.015 574 T CB 1.748 70.239 68.868 -0.628 0.000 1.028 574 T HN 1.124 nan 8.240 nan 0.000 0.523 575 T N -2.014 112.351 114.554 -0.316 0.000 3.337 575 T HA 0.165 4.567 4.350 0.087 0.000 0.299 575 T C 0.622 175.293 174.700 -0.050 0.000 0.998 575 T CA -0.527 61.491 62.100 -0.136 0.000 0.948 575 T CB -0.739 68.111 68.868 -0.030 0.000 1.170 575 T HN 0.777 nan 8.240 nan 0.000 0.508 576 Y N -1.504 118.860 120.300 0.107 0.000 2.462 576 Y HA 0.434 5.037 4.550 0.087 0.000 0.261 576 Y C 0.945 176.919 175.900 0.122 0.000 1.146 576 Y CA -2.754 55.400 58.100 0.090 0.000 1.283 576 Y CB -0.365 38.136 38.460 0.067 0.000 1.090 576 Y HN 0.406 nan 8.280 nan 0.000 0.526 577 W N 4.366 125.662 121.300 -0.007 0.000 2.385 577 W HA 0.046 4.758 4.660 0.087 0.000 0.336 577 W C -0.888 175.633 176.519 0.003 0.000 1.351 577 W CA 0.397 57.758 57.345 0.027 0.000 1.295 577 W CB 0.514 29.937 29.460 -0.061 0.000 1.239 577 W HN 0.220 nan 8.180 nan 0.000 0.565 578 N N 8.258 126.625 118.700 -0.554 0.000 2.617 578 N HA 0.246 5.039 4.740 0.087 0.000 0.263 578 N C -1.747 173.298 175.510 -0.776 0.000 1.074 578 N CA -2.154 50.601 53.050 -0.491 0.000 0.841 578 N CB 1.578 39.929 38.487 -0.226 0.000 1.221 578 N HN 0.153 nan 8.380 nan 0.000 0.529 579 P HA -0.045 nan 4.420 nan 0.000 0.233 579 P C 0.583 177.524 177.300 -0.599 0.000 1.167 579 P CA 0.555 63.084 63.100 -0.951 0.000 0.770 579 P CB 0.514 31.403 31.700 -1.352 0.000 0.837 580 K N 1.013 121.231 120.400 -0.303 0.000 2.280 580 K HA -0.074 4.299 4.320 0.087 0.000 0.202 580 K C 1.228 177.825 176.600 -0.005 0.000 1.047 580 K CA 1.041 57.315 56.287 -0.021 0.000 0.942 580 K CB -0.550 31.953 32.500 0.006 0.000 0.739 580 K HN 0.362 nan 8.250 nan 0.000 0.457 581 N N 0.677 119.332 118.700 -0.075 0.000 2.235 581 N HA -0.019 4.774 4.740 0.087 0.000 0.209 581 N C -0.710 174.805 175.510 0.009 0.000 1.122 581 N CA -0.090 52.949 53.050 -0.019 0.000 0.845 581 N CB 0.076 38.547 38.487 -0.028 0.000 1.004 581 N HN -0.164 nan 8.380 nan 0.000 0.499 582 D N 0.575 120.970 120.400 -0.008 0.000 2.277 582 D HA 0.077 4.769 4.640 0.087 0.000 0.249 582 D C 0.680 177.059 176.300 0.132 0.000 1.134 582 D CA -0.590 53.440 54.000 0.049 0.000 0.863 582 D CB 0.818 41.614 40.800 -0.006 0.000 1.143 582 D HN -0.025 nan 8.370 nan 0.000 0.458 583 F N 2.288 122.238 119.950 0.000 0.000 2.091 583 F HA -0.274 4.305 4.527 0.087 0.000 0.299 583 F C 1.979 177.773 175.800 -0.010 0.000 1.103 583 F CA 1.635 59.626 58.000 -0.014 0.000 1.228 583 F CB 0.018 38.985 39.000 -0.055 0.000 0.984 583 F HN 0.219 nan 8.300 nan 0.000 0.477 584 S N -1.583 114.100 115.700 -0.027 0.000 2.561 584 S HA -0.118 4.404 4.470 0.087 0.000 0.225 584 S C 1.389 175.988 174.600 -0.001 0.000 0.977 584 S CA 0.402 58.490 58.200 -0.186 0.000 0.926 584 S CB -0.542 62.358 63.200 -0.500 0.000 0.769 584 S HN 0.599 nan 8.310 nan 0.000 0.533 585 Y N 2.044 122.303 120.300 -0.068 0.000 2.503 585 Y HA 0.200 4.802 4.550 0.087 0.000 0.278 585 Y C 0.491 176.390 175.900 -0.002 0.000 1.111 585 Y CA -0.221 57.925 58.100 0.076 0.000 1.270 585 Y CB 0.089 38.618 38.460 0.114 0.000 1.063 585 Y HN 0.051 nan 8.280 nan 0.000 0.548 586 D N 0.481 120.895 120.400 0.022 0.000 2.472 586 D HA 0.193 4.885 4.640 0.087 0.000 0.248 586 D C 1.273 177.494 176.300 -0.131 0.000 1.174 586 D CA 1.655 55.617 54.000 -0.062 0.000 0.883 586 D CB 0.269 41.008 40.800 -0.103 0.000 1.149 586 D HN 0.584 nan 8.370 nan 0.000 0.488 587 G N 3.110 111.835 108.800 -0.125 0.000 2.184 587 G HA2 -0.311 3.701 3.960 0.087 0.000 0.264 587 G HA3 -0.311 3.701 3.960 0.087 0.000 0.264 587 G C 0.467 175.286 174.900 -0.136 0.000 0.975 587 G CA 0.329 45.359 45.100 -0.117 0.000 0.642 587 G HN 0.653 nan 8.290 nan 0.000 0.536 588 L N 2.252 123.359 121.223 -0.195 0.000 2.578 588 L HA 0.440 4.833 4.340 0.087 0.000 0.279 588 L C -1.459 175.312 176.870 -0.165 0.000 1.227 588 L CA -0.818 53.915 54.840 -0.178 0.000 0.900 588 L CB 0.002 41.898 42.059 -0.272 0.000 1.144 588 L HN 0.009 nan 8.230 nan 0.000 0.496 589 P HA 0.004 nan 4.420 nan 0.000 0.262 589 P C 0.522 177.772 177.300 -0.083 0.000 1.182 589 P CA 0.469 63.530 63.100 -0.065 0.000 0.761 589 P CB 0.415 32.099 31.700 -0.027 0.000 0.795 590 T N -1.252 113.258 114.554 -0.074 0.000 3.055 590 T HA -0.088 4.314 4.350 0.087 0.000 0.265 590 T C 1.319 176.000 174.700 -0.032 0.000 1.111 590 T CA 1.456 63.518 62.100 -0.065 0.000 1.118 590 T CB -0.768 68.070 68.868 -0.050 0.000 0.909 590 T HN 0.480 nan 8.240 nan 0.000 0.501 591 T N -0.670 113.871 114.554 -0.023 0.000 3.311 591 T HA 0.294 4.696 4.350 0.087 0.000 0.202 591 T C 1.734 176.429 174.700 -0.008 0.000 0.880 591 T CA 0.900 62.993 62.100 -0.011 0.000 2.029 591 T CB -0.335 68.528 68.868 -0.007 0.000 1.693 591 T HN 0.345 nan 8.240 nan 0.000 0.438 592 S N -0.870 114.827 115.700 -0.005 0.000 2.298 592 S HA 0.161 4.683 4.470 0.087 0.000 0.249 592 S C 0.344 174.948 174.600 0.006 0.000 0.952 592 S CA 0.362 58.560 58.200 -0.002 0.000 1.557 592 S CB -0.385 62.812 63.200 -0.005 0.000 1.218 592 S HN 0.829 nan 8.310 nan 0.000 0.613 593 T N 3.827 118.385 114.554 0.007 0.000 2.775 593 T HA 0.441 4.844 4.350 0.087 0.000 0.281 593 T C 0.414 175.128 174.700 0.024 0.000 0.908 593 T CA 0.258 62.368 62.100 0.017 0.000 1.123 593 T CB -0.522 68.353 68.868 0.012 0.000 0.879 593 T HN 0.582 nan 8.240 nan 0.000 0.547 594 V N 4.611 124.550 119.914 0.042 0.000 2.843 594 V HA 0.512 4.684 4.120 0.087 0.000 0.305 594 V C 0.081 176.210 176.094 0.059 0.000 1.065 594 V CA -0.790 61.542 62.300 0.054 0.000 1.116 594 V CB 0.630 32.503 31.823 0.083 0.000 0.968 594 V HN 0.845 nan 8.190 nan 0.000 0.487 595 N N 1.376 120.109 118.700 0.055 0.000 2.284 595 N HA 0.367 5.159 4.740 0.087 0.000 0.289 595 N C -0.556 174.999 175.510 0.075 0.000 1.179 595 N CA -0.582 52.500 53.050 0.053 0.000 0.774 595 N CB 2.028 40.533 38.487 0.030 0.000 1.548 595 N HN 0.830 nan 8.380 nan 0.000 0.473 596 T N 0.768 115.374 114.554 0.086 0.000 2.934 596 T HA 0.236 4.639 4.350 0.087 0.000 0.306 596 T C 0.554 175.333 174.700 0.132 0.000 1.042 596 T CA -0.086 62.093 62.100 0.133 0.000 1.145 596 T CB 0.032 68.984 68.868 0.141 0.000 0.982 596 T HN 0.356 nan 8.240 nan 0.000 0.544 597 V N 0.845 120.862 119.914 0.170 0.000 2.914 597 V HA 0.811 4.983 4.120 0.087 0.000 0.314 597 V C 0.619 176.754 176.094 0.069 0.000 1.084 597 V CA -0.721 61.633 62.300 0.090 0.000 0.963 597 V CB 1.960 33.818 31.823 0.058 0.000 1.025 597 V HN 0.884 nan 8.190 nan 0.000 0.432 598 T N -1.476 113.029 114.554 -0.082 0.000 3.085 598 T HA 0.162 4.564 4.350 0.087 0.000 0.264 598 T C 0.611 175.205 174.700 -0.177 0.000 1.019 598 T CA 0.458 62.406 62.100 -0.253 0.000 0.910 598 T CB -0.620 68.082 68.868 -0.276 0.000 1.059 598 T HN 0.854 nan 8.240 nan 0.000 0.542 599 N N 1.246 119.866 118.700 -0.133 0.000 2.234 599 N HA 0.229 5.021 4.740 0.087 0.000 0.227 599 N C -0.125 175.456 175.510 0.117 0.000 1.151 599 N CA -0.594 52.355 53.050 -0.168 0.000 0.865 599 N CB -0.054 38.013 38.487 -0.700 0.000 1.066 599 N HN 0.481 nan 8.380 nan 0.000 0.515 600 I N 1.770 122.446 120.570 0.176 0.000 2.778 600 I HA 0.274 4.496 4.170 0.087 0.000 0.285 600 I C -2.415 173.875 176.117 0.289 0.000 1.236 600 I CA -2.005 59.479 61.300 0.306 0.000 1.089 600 I CB 1.134 39.307 38.000 0.288 0.000 1.601 600 I HN -0.213 nan 8.210 nan 0.000 0.573 601 P HA -0.016 nan 4.420 nan 0.000 0.265 601 P C -0.291 177.135 177.300 0.211 0.000 1.187 601 P CA 0.313 63.516 63.100 0.173 0.000 0.766 601 P CB 1.350 33.127 31.700 0.128 0.000 0.820 602 V N 4.779 124.723 119.914 0.049 0.000 2.483 602 V HA 0.336 4.508 4.120 0.087 0.000 0.295 602 V C -0.292 175.696 176.094 -0.177 0.000 1.035 602 V CA -0.315 62.075 62.300 0.149 0.000 0.896 602 V CB 0.754 32.708 31.823 0.219 0.000 0.986 602 V HN 0.401 nan 8.190 nan 0.000 0.447 603 Y N 1.426 121.840 120.300 0.189 0.000 2.446 603 Y HA 0.579 5.182 4.550 0.087 0.000 0.345 603 Y C -0.149 175.825 175.900 0.122 0.000 0.984 603 Y CA -1.246 56.940 58.100 0.144 0.000 1.058 603 Y CB 1.711 40.248 38.460 0.127 0.000 1.220 603 Y HN 0.541 nan 8.280 nan 0.000 0.455 604 D N 2.487 123.017 120.400 0.216 0.000 2.471 604 D HA 0.144 4.837 4.640 0.087 0.000 0.245 604 D C -0.086 176.303 176.300 0.150 0.000 1.116 604 D CA -0.206 53.888 54.000 0.156 0.000 0.853 604 D CB 0.369 41.237 40.800 0.113 0.000 1.123 604 D HN 0.783 nan 8.370 nan 0.000 0.540 605 N N 3.276 122.055 118.700 0.133 0.000 2.727 605 N HA -0.279 4.514 4.740 0.087 0.000 0.249 605 N C 0.847 176.432 175.510 0.125 0.000 1.048 605 N CA 0.830 53.943 53.050 0.106 0.000 0.714 605 N CB -0.828 37.709 38.487 0.084 0.000 0.959 605 N HN 0.791 nan 8.380 nan 0.000 0.544 606 G N -1.884 107.020 108.800 0.173 0.000 2.205 606 G HA2 -0.301 3.711 3.960 0.087 0.000 0.261 606 G HA3 -0.301 3.711 3.960 0.087 0.000 0.261 606 G C 0.048 175.129 174.900 0.302 0.000 0.980 606 G CA 0.381 45.594 45.100 0.189 0.000 0.632 606 G HN 0.478 nan 8.290 nan 0.000 0.533 607 V N 1.461 121.539 119.914 0.272 0.000 2.383 607 V HA 0.428 4.600 4.120 0.087 0.000 0.275 607 V C 0.839 177.045 176.094 0.187 0.000 1.036 607 V CA -0.636 61.801 62.300 0.229 0.000 0.889 607 V CB 1.638 33.539 31.823 0.131 0.000 0.985 607 V HN 0.410 nan 8.190 nan 0.000 0.459 608 K N 3.487 123.947 120.400 0.100 0.000 2.436 608 K HA 0.162 4.534 4.320 0.087 0.000 0.282 608 K C 0.706 177.231 176.600 -0.124 0.000 1.044 608 K CA 0.098 56.197 56.287 -0.313 0.000 1.028 608 K CB 0.834 33.151 32.500 -0.306 0.000 0.919 608 K HN 0.657 nan 8.250 nan 0.000 0.474 609 V N 2.161 122.011 119.914 -0.106 0.000 3.612 609 V HA 0.393 4.566 4.120 0.087 0.000 0.268 609 V C -0.245 175.922 176.094 0.122 0.000 1.365 609 V CA -0.252 62.062 62.300 0.024 0.000 1.044 609 V CB -0.284 31.576 31.823 0.061 0.000 0.820 609 V HN 0.628 nan 8.190 nan 0.000 0.444 610 F N 0.872 120.750 119.950 -0.119 0.000 2.596 610 F HA 0.793 5.373 4.527 0.088 0.000 0.311 610 F C 0.180 175.937 175.800 -0.072 0.000 1.116 610 F CA 0.290 58.247 58.000 -0.073 0.000 0.957 610 F CB 1.457 40.431 39.000 -0.042 0.000 1.250 610 F HN 0.608 nan 8.300 nan 0.000 0.444 611 G N 3.909 112.217 108.800 -0.821 0.000 2.728 611 G HA2 -0.061 3.951 3.960 0.087 0.000 0.294 611 G HA3 -0.061 3.951 3.960 0.087 0.000 0.294 611 G C -1.864 172.899 174.900 -0.229 0.000 1.342 611 G CA -0.772 44.001 45.100 -0.546 0.000 0.866 611 G HN 0.864 nan 8.290 nan 0.000 0.534 612 N N 0.276 118.933 118.700 -0.072 0.000 2.312 612 N HA 0.544 5.337 4.740 0.087 0.000 0.296 612 N C -0.432 175.132 175.510 0.090 0.000 1.193 612 N CA -0.600 52.465 53.050 0.025 0.000 0.773 612 N CB 2.052 40.592 38.487 0.090 0.000 1.435 612 N HN 0.724 nan 8.380 nan 0.000 0.484 613 E N 0.560 120.680 120.200 -0.132 0.000 2.232 613 E HA 0.447 4.849 4.350 0.087 0.000 0.265 613 E C -2.082 173.918 176.600 -0.999 0.000 1.001 613 E CA -1.526 54.524 56.400 -0.584 0.000 0.870 613 E CB 0.642 30.143 29.700 -0.331 0.000 1.175 613 E HN 0.268 nan 8.360 nan 0.000 0.407 614 P HA 0.000 nan 4.420 nan 0.000 0.216 614 P CA 0.000 62.176 63.100 -1.540 0.000 0.800 614 P CB 0.000 30.991 31.700 -1.181 0.000 0.726