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 3blv_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATAAQAERTL PKKYGGRFTV TLIPGDGVGK EITDSVRTIF EAENIPIDWE DATA SEQUENCE TINIXXXXXK EGVYEAVESL KRNKIGLKGL WHTPADQTGH GSLNVALRKQ DATA SEQUENCE LDIYANVALF KSLKGVKTRI PDIDLIVIRE NTEGEFSGLE HESVPGVVES DATA SEQUENCE LKVXTRPKTE RIARFAFDFA KKYNRKSVTA VHKANIXKLG DGLFRNIITE DATA SEQUENCE IGQKEYPDID VSSIIVDNAS XQAVAKPHQF DVLVTPSXYG TILGNIGAAL DATA SEQUENCE IGGPGLVAGA NFGRDYAVFE PGSRHVGLDI KGQNVANPTA XILSSTLXLN DATA SEQUENCE HLGLNEYATR ISKAVHETIA EGKHTTRDIG GSSSTTDFTN EIINKLST VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 T N -1.726 112.835 114.554 0.012 0.000 3.855 2 T HA 0.550 4.900 4.350 -0.000 0.000 0.313 2 T C 0.830 175.539 174.700 0.014 0.000 0.938 2 T CA 1.090 63.199 62.100 0.014 0.000 1.011 2 T CB -0.020 68.857 68.868 0.016 0.000 1.188 2 T HN 1.665 nan 8.240 nan 0.000 0.477 3 A N 1.591 124.418 122.820 0.012 0.000 1.859 3 A HA 0.737 5.056 4.320 -0.000 0.000 0.212 3 A C 2.548 180.139 177.584 0.012 0.000 1.238 3 A CA 0.900 52.944 52.037 0.012 0.000 0.613 3 A CB -1.210 17.796 19.000 0.009 0.000 0.904 3 A HN 0.970 nan 8.150 nan 0.000 0.457 4 A N -0.941 121.886 122.820 0.011 0.000 2.070 4 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 4 A C 1.740 179.332 177.584 0.013 0.000 1.159 4 A CA 1.755 53.799 52.037 0.011 0.000 0.656 4 A CB -0.320 18.686 19.000 0.009 0.000 0.800 4 A HN 0.562 nan 8.150 nan 0.000 0.453 5 Q N -1.293 118.517 119.800 0.016 0.000 2.179 5 Q HA 0.510 4.850 4.340 -0.000 0.000 0.213 5 Q C 1.238 177.252 176.000 0.023 0.000 0.833 5 Q CA 0.557 56.373 55.803 0.020 0.000 0.990 5 Q CB 0.327 29.078 28.738 0.022 0.000 1.132 5 Q HN 0.495 nan 8.270 nan 0.000 0.493 6 A N 0.958 123.791 122.820 0.021 0.000 2.251 6 A HA -0.058 4.261 4.320 -0.000 0.000 0.209 6 A C 1.552 179.150 177.584 0.025 0.000 1.187 6 A CA 0.331 52.382 52.037 0.023 0.000 0.823 6 A CB -0.311 18.702 19.000 0.021 0.000 0.846 6 A HN 0.487 nan 8.150 nan 0.000 0.486 7 E N 1.117 121.330 120.200 0.022 0.000 2.370 7 E HA -0.349 4.001 4.350 -0.000 0.000 0.205 7 E C 1.391 178.006 176.600 0.026 0.000 1.037 7 E CA 1.597 58.009 56.400 0.020 0.000 0.845 7 E CB -0.832 28.875 29.700 0.012 0.000 0.753 7 E HN 0.758 nan 8.360 nan 0.000 0.507 8 R N 1.373 121.891 120.500 0.031 0.000 2.447 8 R HA -0.085 4.254 4.340 -0.000 0.000 0.215 8 R C 1.387 177.718 176.300 0.051 0.000 1.130 8 R CA 1.577 57.701 56.100 0.040 0.000 1.075 8 R CB -0.997 29.331 30.300 0.046 0.000 0.824 8 R HN 0.361 nan 8.270 nan 0.000 0.484 9 T N -3.383 111.199 114.554 0.047 0.000 3.085 9 T HA 0.329 4.678 4.350 -0.000 0.000 0.264 9 T C 0.291 175.028 174.700 0.062 0.000 1.019 9 T CA -0.573 61.557 62.100 0.051 0.000 0.910 9 T CB 0.155 69.042 68.868 0.031 0.000 1.059 9 T HN 0.138 nan 8.240 nan 0.000 0.542 10 L N 1.449 122.709 121.223 0.062 0.000 2.358 10 L HA 0.569 4.908 4.340 -0.000 0.000 0.268 10 L C -2.352 174.576 176.870 0.097 0.000 1.032 10 L CA -3.066 51.820 54.840 0.077 0.000 0.805 10 L CB 1.303 43.397 42.059 0.058 0.000 1.253 10 L HN -0.096 nan 8.230 nan 0.000 0.452 11 P HA -0.015 nan 4.420 nan 0.000 0.263 11 P C -1.033 176.345 177.300 0.129 0.000 1.195 11 P CA -0.289 62.914 63.100 0.172 0.000 0.762 11 P CB 0.295 32.135 31.700 0.233 0.000 0.799 12 K N 3.368 123.812 120.400 0.073 0.000 2.476 12 K HA -0.071 4.249 4.320 -0.000 0.000 0.273 12 K C 0.065 176.605 176.600 -0.101 0.000 1.056 12 K CA 1.250 57.504 56.287 -0.055 0.000 1.150 12 K CB -0.304 32.196 32.500 0.001 0.000 0.838 12 K HN 0.318 nan 8.250 nan 0.000 0.486 13 K N 3.546 123.705 120.400 -0.401 0.000 2.543 13 K HA 0.330 4.649 4.320 -0.000 0.000 0.255 13 K C -1.730 174.471 176.600 -0.665 0.000 0.934 13 K CA -0.700 55.317 56.287 -0.451 0.000 0.810 13 K CB 0.906 33.167 32.500 -0.398 0.000 1.315 13 K HN 0.517 nan 8.250 nan 0.000 0.433 14 Y N 0.588 120.806 120.300 -0.136 0.000 2.396 14 Y HA 0.275 4.825 4.550 -0.000 0.000 0.332 14 Y C 0.632 176.460 175.900 -0.119 0.000 1.034 14 Y CA -0.607 57.434 58.100 -0.098 0.000 1.057 14 Y CB 2.535 40.960 38.460 -0.058 0.000 1.220 14 Y HN 0.891 nan 8.280 nan 0.000 0.440 15 G N 1.944 110.780 108.800 0.061 0.000 2.421 15 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.300 15 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.300 15 G C 1.113 175.967 174.900 -0.076 0.000 0.974 15 G CA 1.061 46.156 45.100 -0.009 0.000 1.062 15 G HN 1.842 nan 8.290 nan 0.000 0.514 16 G N -1.123 107.581 108.800 -0.159 0.000 2.267 16 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 16 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 16 G C 0.578 175.249 174.900 -0.381 0.000 0.998 16 G CA 0.722 45.671 45.100 -0.252 0.000 0.620 16 G HN 1.102 nan 8.290 nan 0.000 0.529 17 R N 0.394 120.733 120.500 -0.267 0.000 2.196 17 R HA 0.519 4.859 4.340 -0.000 0.000 0.340 17 R C -0.155 175.993 176.300 -0.254 0.000 1.043 17 R CA -0.560 55.401 56.100 -0.231 0.000 0.883 17 R CB 0.340 30.585 30.300 -0.091 0.000 1.078 17 R HN 0.167 nan 8.270 nan 0.000 0.462 18 F N 0.761 120.654 119.950 -0.096 0.000 2.490 18 F HA 0.058 4.584 4.527 -0.000 0.000 0.336 18 F C 1.312 177.055 175.800 -0.094 0.000 1.178 18 F CA 0.392 58.334 58.000 -0.096 0.000 1.301 18 F CB 0.642 39.587 39.000 -0.092 0.000 1.175 18 F HN 0.257 nan 8.300 nan 0.000 0.593 19 T N 2.455 117.099 114.554 0.149 0.000 2.893 19 T HA 0.467 4.816 4.350 -0.000 0.000 0.324 19 T C -0.476 174.290 174.700 0.109 0.000 1.082 19 T CA -0.478 61.677 62.100 0.092 0.000 0.983 19 T CB 0.628 69.552 68.868 0.093 0.000 1.005 19 T HN 0.244 nan 8.240 nan 0.000 0.475 20 V N 3.371 123.339 119.914 0.090 0.000 2.617 20 V HA 0.421 4.541 4.120 -0.000 0.000 0.298 20 V C 0.759 176.996 176.094 0.240 0.000 1.048 20 V CA -0.621 61.772 62.300 0.154 0.000 0.964 20 V CB 1.960 33.873 31.823 0.149 0.000 1.004 20 V HN 0.805 nan 8.190 nan 0.000 0.466 21 T N 5.186 119.856 114.554 0.193 0.000 2.869 21 T HA 0.472 4.822 4.350 -0.000 0.000 0.295 21 T C -0.565 174.228 174.700 0.155 0.000 0.987 21 T CA -0.017 62.175 62.100 0.153 0.000 1.109 21 T CB 0.783 69.693 68.868 0.070 0.000 0.932 21 T HN 0.338 nan 8.240 nan 0.000 0.518 22 L N 4.802 126.081 121.223 0.094 0.000 2.349 22 L HA 0.599 4.939 4.340 -0.000 0.000 0.278 22 L C -1.118 175.684 176.870 -0.112 0.000 0.996 22 L CA -0.324 54.475 54.840 -0.067 0.000 0.825 22 L CB 0.959 42.906 42.059 -0.186 0.000 1.243 22 L HN 0.632 nan 8.230 nan 0.000 0.412 23 I N 7.916 128.375 120.570 -0.186 0.000 2.495 23 I HA 0.297 4.466 4.170 -0.000 0.000 0.277 23 I C -1.720 174.203 176.117 -0.322 0.000 1.045 23 I CA -1.542 59.619 61.300 -0.232 0.000 1.135 23 I CB 1.566 39.370 38.000 -0.327 0.000 1.241 23 I HN 0.476 nan 8.210 nan 0.000 0.469 24 P HA -0.063 nan 4.420 nan 0.000 0.214 24 P C 0.911 178.045 177.300 -0.278 0.000 1.162 24 P CA 1.252 64.207 63.100 -0.241 0.000 0.879 24 P CB 0.229 31.831 31.700 -0.163 0.000 0.786 25 G N -0.622 108.019 108.800 -0.265 0.000 2.693 25 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.226 25 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.226 25 G C -0.966 173.893 174.900 -0.067 0.000 1.354 25 G CA -0.278 44.632 45.100 -0.317 0.000 0.873 25 G HN 0.151 nan 8.290 nan 0.000 0.562 26 D N 0.875 121.297 120.400 0.037 0.000 2.387 26 D HA 0.571 5.211 4.640 -0.000 0.000 0.251 26 D C 1.315 177.635 176.300 0.033 0.000 1.141 26 D CA 1.355 55.410 54.000 0.093 0.000 0.987 26 D CB 0.548 41.471 40.800 0.205 0.000 1.116 26 D HN 1.851 nan 8.370 nan 0.000 0.491 27 G N -0.420 108.394 108.800 0.023 0.000 2.564 27 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.273 27 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.273 27 G C 1.084 175.975 174.900 -0.015 0.000 1.242 27 G CA 0.638 45.741 45.100 0.005 0.000 0.951 27 G HN 0.924 nan 8.290 nan 0.000 0.564 28 V N -0.041 119.863 119.914 -0.017 0.000 3.330 28 V HA 0.250 4.370 4.120 -0.000 0.000 0.273 28 V C 2.620 178.684 176.094 -0.051 0.000 1.179 28 V CA 2.175 64.457 62.300 -0.031 0.000 1.174 28 V CB -1.311 30.495 31.823 -0.027 0.000 0.794 28 V HN 2.073 nan 8.190 nan 0.000 0.527 29 G N 1.381 110.145 108.800 -0.060 0.000 2.586 29 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.218 29 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.218 29 G C 1.428 176.260 174.900 -0.113 0.000 1.216 29 G CA 1.420 46.458 45.100 -0.103 0.000 0.786 29 G HN 0.629 nan 8.290 nan 0.000 0.583 30 K N 1.226 121.572 120.400 -0.090 0.000 2.113 30 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 30 K C 2.375 178.920 176.600 -0.092 0.000 1.047 30 K CA 2.156 58.389 56.287 -0.091 0.000 0.928 30 K CB -0.392 32.073 32.500 -0.058 0.000 0.716 30 K HN 0.588 nan 8.250 nan 0.000 0.446 31 E N -0.115 120.043 120.200 -0.071 0.000 2.051 31 E HA -0.083 4.266 4.350 -0.000 0.000 0.189 31 E C 2.200 178.757 176.600 -0.072 0.000 0.979 31 E CA 1.096 57.460 56.400 -0.059 0.000 0.803 31 E CB -0.250 29.428 29.700 -0.038 0.000 0.761 31 E HN 0.299 nan 8.360 nan 0.000 0.451 32 I N 1.866 122.389 120.570 -0.078 0.000 2.454 32 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 32 I C 1.810 177.847 176.117 -0.133 0.000 1.156 32 I CA 1.172 62.423 61.300 -0.082 0.000 1.433 32 I CB -0.079 37.876 38.000 -0.074 0.000 1.082 32 I HN 0.190 nan 8.210 nan 0.000 0.432 33 T N -0.924 113.522 114.554 -0.180 0.000 2.809 33 T HA -0.122 4.227 4.350 -0.000 0.000 0.260 33 T C 1.503 176.030 174.700 -0.290 0.000 1.039 33 T CA 1.053 62.986 62.100 -0.278 0.000 1.141 33 T CB -0.425 68.253 68.868 -0.316 0.000 0.869 33 T HN 0.241 nan 8.240 nan 0.000 0.437 34 D N 1.473 121.749 120.400 -0.206 0.000 2.133 34 D HA -0.144 4.495 4.640 -0.000 0.000 0.192 34 D C 2.345 178.575 176.300 -0.116 0.000 1.001 34 D CA 1.589 55.496 54.000 -0.155 0.000 0.844 34 D CB -0.719 40.025 40.800 -0.094 0.000 0.944 34 D HN 0.395 nan 8.370 nan 0.000 0.447 35 S N -0.094 115.553 115.700 -0.089 0.000 2.372 35 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 35 S C 2.144 176.702 174.600 -0.069 0.000 1.044 35 S CA 1.800 59.972 58.200 -0.047 0.000 1.050 35 S CB -0.438 62.755 63.200 -0.011 0.000 0.901 35 S HN 0.115 nan 8.310 nan 0.000 0.447 36 V N 2.610 122.428 119.914 -0.160 0.000 2.307 36 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 36 V C 2.842 178.806 176.094 -0.217 0.000 1.045 36 V CA 2.060 64.206 62.300 -0.257 0.000 1.024 36 V CB -0.842 30.712 31.823 -0.448 0.000 0.651 36 V HN 0.466 nan 8.190 nan 0.000 0.449 37 R N 0.088 120.459 120.500 -0.215 0.000 2.112 37 R HA -0.203 4.137 4.340 -0.000 0.000 0.242 37 R C 2.373 178.773 176.300 0.167 0.000 1.137 37 R CA 2.225 58.342 56.100 0.028 0.000 0.944 37 R CB -1.190 29.067 30.300 -0.072 0.000 0.857 37 R HN 0.524 nan 8.270 nan 0.000 0.435 38 T N 1.712 116.310 114.554 0.073 0.000 2.684 38 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 38 T C 1.962 176.739 174.700 0.128 0.000 1.036 38 T CA 1.364 63.517 62.100 0.089 0.000 1.148 38 T CB -0.195 68.697 68.868 0.040 0.000 0.863 38 T HN 0.213 nan 8.240 nan 0.000 0.436 39 I N -0.150 120.503 120.570 0.138 0.000 2.493 39 I HA -0.093 4.077 4.170 -0.000 0.000 0.254 39 I C 1.970 178.282 176.117 0.325 0.000 1.160 39 I CA 1.047 62.458 61.300 0.184 0.000 1.445 39 I CB -0.381 37.722 38.000 0.171 0.000 1.086 39 I HN 0.134 nan 8.210 nan 0.000 0.433 40 F N 1.756 121.759 119.950 0.088 0.000 2.149 40 F HA -0.133 4.394 4.527 -0.000 0.000 0.294 40 F C 2.627 178.448 175.800 0.036 0.000 1.095 40 F CA 1.485 59.530 58.000 0.075 0.000 1.276 40 F CB -0.620 38.499 39.000 0.199 0.000 1.023 40 F HN 0.190 nan 8.300 nan 0.000 0.480 41 E N -0.186 120.164 120.200 0.250 0.000 2.216 41 E HA -0.027 4.322 4.350 -0.000 0.000 0.192 41 E C 1.981 178.634 176.600 0.087 0.000 0.988 41 E CA 0.964 57.441 56.400 0.130 0.000 0.834 41 E CB -0.453 29.329 29.700 0.136 0.000 0.772 41 E HN 0.187 nan 8.360 nan 0.000 0.479 42 A N 0.980 123.860 122.820 0.100 0.000 2.119 42 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 42 A C 1.903 179.527 177.584 0.067 0.000 1.153 42 A CA 1.279 53.359 52.037 0.072 0.000 0.692 42 A CB -0.211 18.829 19.000 0.067 0.000 0.799 42 A HN 0.237 nan 8.150 nan 0.000 0.458 43 E N -0.644 119.599 120.200 0.073 0.000 2.498 43 E HA 0.089 4.439 4.350 -0.000 0.000 0.203 43 E C 0.133 176.783 176.600 0.083 0.000 1.013 43 E CA -0.086 56.367 56.400 0.090 0.000 0.927 43 E CB -0.342 29.417 29.700 0.099 0.000 1.012 43 E HN 0.381 nan 8.360 nan 0.000 0.482 44 N N 0.741 119.455 118.700 0.023 0.000 2.699 44 N HA -0.212 4.528 4.740 -0.000 0.000 0.256 44 N C -1.122 174.318 175.510 -0.116 0.000 0.993 44 N CA 0.540 53.583 53.050 -0.012 0.000 0.759 44 N CB -1.090 37.414 38.487 0.029 0.000 0.906 44 N HN 0.324 nan 8.380 nan 0.000 0.541 45 I N 1.033 121.389 120.570 -0.355 0.000 2.496 45 I HA 0.117 4.286 4.170 -0.000 0.000 0.285 45 I C -1.052 174.809 176.117 -0.426 0.000 1.080 45 I CA -1.646 59.206 61.300 -0.747 0.000 1.404 45 I CB 0.900 38.159 38.000 -1.236 0.000 1.403 45 I HN 0.110 nan 8.210 nan 0.000 0.539 46 P HA 0.024 nan 4.420 nan 0.000 0.286 46 P C -0.344 176.877 177.300 -0.133 0.000 1.577 46 P CA 0.517 63.522 63.100 -0.158 0.000 0.805 46 P CB -0.261 31.385 31.700 -0.090 0.000 1.706 47 I N -0.144 120.288 120.570 -0.230 0.000 2.530 47 I HA 0.459 4.629 4.170 -0.000 0.000 0.297 47 I C -1.384 174.483 176.117 -0.416 0.000 1.011 47 I CA -0.891 60.257 61.300 -0.255 0.000 1.107 47 I CB 2.600 40.416 38.000 -0.307 0.000 1.285 47 I HN -0.269 nan 8.210 nan 0.000 0.436 48 D N 6.960 127.176 120.400 -0.306 0.000 2.308 48 D HA 0.305 4.944 4.640 -0.000 0.000 0.242 48 D C -1.158 175.016 176.300 -0.210 0.000 1.059 48 D CA 0.315 54.164 54.000 -0.251 0.000 0.830 48 D CB 0.879 41.643 40.800 -0.060 0.000 1.161 48 D HN 0.434 nan 8.370 nan 0.000 0.494 49 W N 1.250 122.591 121.300 0.068 0.000 2.311 49 W HA 0.215 4.875 4.660 -0.000 0.000 0.310 49 W C 1.008 177.550 176.519 0.039 0.000 1.274 49 W CA -0.760 56.612 57.345 0.045 0.000 1.215 49 W CB 0.662 30.133 29.460 0.018 0.000 1.227 49 W HN 0.253 nan 8.180 nan 0.000 0.523 50 E N 2.757 123.117 120.200 0.266 0.000 2.081 50 E HA 0.186 4.536 4.350 -0.000 0.000 0.281 50 E C -0.578 176.114 176.600 0.154 0.000 0.986 50 E CA -0.299 56.203 56.400 0.170 0.000 0.796 50 E CB 0.963 30.736 29.700 0.121 0.000 1.085 50 E HN 0.323 nan 8.360 nan 0.000 0.398 51 T N 5.525 120.150 114.554 0.117 0.000 2.797 51 T HA 0.520 4.869 4.350 -0.000 0.000 0.279 51 T C -0.189 174.537 174.700 0.043 0.000 0.991 51 T CA -0.851 61.286 62.100 0.061 0.000 0.979 51 T CB 0.550 69.434 68.868 0.027 0.000 0.943 51 T HN 0.517 nan 8.240 nan 0.000 0.444 52 I N 2.233 122.823 120.570 0.034 0.000 2.646 52 I HA 0.703 4.872 4.170 -0.000 0.000 0.299 52 I C -1.102 175.058 176.117 0.073 0.000 1.036 52 I CA -0.975 60.358 61.300 0.055 0.000 1.074 52 I CB 2.381 40.422 38.000 0.068 0.000 1.258 52 I HN 0.516 nan 8.210 nan 0.000 0.430 53 N N 3.829 122.579 118.700 0.083 0.000 2.357 53 N HA 0.680 5.420 4.740 -0.000 0.000 0.284 53 N C -1.018 174.551 175.510 0.097 0.000 1.236 53 N CA -0.255 52.858 53.050 0.104 0.000 0.774 53 N CB 2.832 41.358 38.487 0.065 0.000 1.534 53 N HN 0.665 nan 8.380 nan 0.000 0.478 61 E N 0.027 120.123 120.200 -0.174 0.000 2.630 61 E HA 0.159 4.509 4.350 -0.000 0.000 0.218 61 E C 0.819 177.369 176.600 -0.083 0.000 0.977 61 E CA 0.283 56.594 56.400 -0.148 0.000 1.038 61 E CB 1.504 31.141 29.700 -0.106 0.000 1.051 61 E HN 0.361 nan 8.360 nan 0.000 0.487 62 G N 1.666 110.419 108.800 -0.077 0.000 2.882 62 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.206 62 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.206 62 G C 1.438 176.329 174.900 -0.015 0.000 1.155 62 G CA 0.117 45.226 45.100 0.014 0.000 0.800 62 G HN 0.214 nan 8.290 nan 0.000 0.524 63 V N 0.103 119.933 119.914 -0.140 0.000 2.828 63 V HA -0.235 3.884 4.120 -0.000 0.000 0.260 63 V C 2.011 178.093 176.094 -0.020 0.000 1.101 63 V CA 1.992 64.182 62.300 -0.183 0.000 1.123 63 V CB -0.607 31.022 31.823 -0.323 0.000 0.704 63 V HN 0.610 nan 8.190 nan 0.000 0.493 64 Y N 1.402 121.649 120.300 -0.089 0.000 2.097 64 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 64 Y C 2.471 178.356 175.900 -0.026 0.000 1.152 64 Y CA 2.456 60.526 58.100 -0.050 0.000 1.136 64 Y CB -0.159 38.273 38.460 -0.047 0.000 0.975 64 Y HN 0.389 nan 8.280 nan 0.000 0.498 65 E N 0.141 120.296 120.200 -0.075 0.000 2.268 65 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 65 E C 2.264 178.795 176.600 -0.116 0.000 0.995 65 E CA 0.615 56.919 56.400 -0.161 0.000 0.836 65 E CB -0.178 29.534 29.700 0.019 0.000 0.763 65 E HN 0.642 nan 8.360 nan 0.000 0.491 66 A N 1.037 123.839 122.820 -0.030 0.000 1.855 66 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 66 A C 2.514 180.060 177.584 -0.063 0.000 1.191 66 A CA 0.937 52.992 52.037 0.030 0.000 0.613 66 A CB -0.692 18.433 19.000 0.208 0.000 0.829 66 A HN 0.093 nan 8.150 nan 0.000 0.442 67 V N 0.045 119.895 119.914 -0.107 0.000 2.255 67 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 67 V C 2.661 178.607 176.094 -0.246 0.000 1.051 67 V CA 2.581 64.778 62.300 -0.172 0.000 1.018 67 V CB -0.746 30.992 31.823 -0.143 0.000 0.641 67 V HN 0.634 nan 8.190 nan 0.000 0.445 68 E N -0.005 119.992 120.200 -0.338 0.000 2.085 68 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 68 E C 2.485 178.969 176.600 -0.193 0.000 0.994 68 E CA 1.665 57.867 56.400 -0.330 0.000 0.801 68 E CB -0.556 28.815 29.700 -0.550 0.000 0.743 68 E HN 0.539 nan 8.360 nan 0.000 0.453 69 S N -0.526 115.082 115.700 -0.153 0.000 2.351 69 S HA -0.146 4.324 4.470 -0.000 0.000 0.220 69 S C 2.023 176.577 174.600 -0.076 0.000 1.035 69 S CA 1.373 59.528 58.200 -0.075 0.000 1.031 69 S CB -0.491 62.688 63.200 -0.035 0.000 0.928 69 S HN 0.343 nan 8.310 nan 0.000 0.433 70 L N 0.786 121.938 121.223 -0.117 0.000 2.129 70 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 70 L C 2.696 179.415 176.870 -0.250 0.000 1.087 70 L CA 1.495 56.241 54.840 -0.157 0.000 0.757 70 L CB -0.341 41.587 42.059 -0.218 0.000 0.896 70 L HN 0.347 nan 8.230 nan 0.000 0.434 71 K N -0.621 119.601 120.400 -0.298 0.000 2.148 71 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 71 K C 2.199 178.807 176.600 0.014 0.000 1.050 71 K CA 1.001 57.150 56.287 -0.229 0.000 0.942 71 K CB 0.071 32.469 32.500 -0.170 0.000 0.724 71 K HN 0.295 nan 8.250 nan 0.000 0.446 72 R N 0.283 120.782 120.500 -0.002 0.000 2.055 72 R HA 0.000 4.340 4.340 -0.000 0.000 0.228 72 R C 1.707 178.051 176.300 0.073 0.000 1.143 72 R CA 1.329 57.457 56.100 0.046 0.000 0.945 72 R CB -0.293 30.028 30.300 0.036 0.000 0.841 72 R HN 0.172 nan 8.270 nan 0.000 0.429 73 N N 0.424 119.162 118.700 0.064 0.000 2.416 73 N HA -0.042 4.698 4.740 -0.000 0.000 0.177 73 N C 0.381 175.970 175.510 0.132 0.000 1.036 73 N CA 0.450 53.554 53.050 0.090 0.000 0.901 73 N CB 0.216 38.755 38.487 0.087 0.000 0.976 73 N HN 0.089 nan 8.380 nan 0.000 0.444 74 K N -0.615 119.882 120.400 0.162 0.000 3.507 74 K HA -0.197 4.123 4.320 -0.000 0.000 0.287 74 K C 0.135 176.875 176.600 0.234 0.000 0.922 74 K CA 1.149 57.609 56.287 0.289 0.000 1.216 74 K CB -1.320 31.342 32.500 0.270 0.000 1.428 74 K HN 0.300 nan 8.250 nan 0.000 0.453 75 I N 0.185 120.857 120.570 0.170 0.000 2.689 75 I HA 0.585 4.754 4.170 -0.000 0.000 0.299 75 I C 0.462 176.663 176.117 0.141 0.000 1.059 75 I CA -0.592 60.811 61.300 0.171 0.000 1.055 75 I CB 2.368 40.487 38.000 0.199 0.000 1.243 75 I HN 0.179 nan 8.210 nan 0.000 0.425 76 G N 5.285 114.174 108.800 0.148 0.000 2.690 76 G HA2 0.629 4.589 3.960 -0.000 0.000 0.293 76 G HA3 0.629 4.589 3.960 -0.000 0.000 0.293 76 G C -2.050 172.941 174.900 0.151 0.000 1.399 76 G CA -0.390 44.779 45.100 0.116 0.000 0.890 76 G HN 0.389 nan 8.290 nan 0.000 0.485 77 L N 1.218 122.488 121.223 0.079 0.000 2.439 77 L HA 0.716 5.055 4.340 -0.000 0.000 0.270 77 L C -0.887 175.906 176.870 -0.127 0.000 0.972 77 L CA -0.710 54.138 54.840 0.014 0.000 0.836 77 L CB 1.632 43.692 42.059 0.001 0.000 1.255 77 L HN 0.926 nan 8.230 nan 0.000 0.404 78 K N 2.737 123.040 120.400 -0.163 0.000 2.512 78 K HA 0.798 5.118 4.320 -0.000 0.000 0.263 78 K C -0.469 175.972 176.600 -0.266 0.000 0.966 78 K CA -0.735 55.392 56.287 -0.266 0.000 0.851 78 K CB 2.117 34.411 32.500 -0.343 0.000 1.395 78 K HN 0.469 nan 8.250 nan 0.000 0.440 79 G N 1.028 109.634 108.800 -0.323 0.000 2.574 79 G HA2 0.406 4.366 3.960 -0.000 0.000 0.248 79 G HA3 0.406 4.366 3.960 -0.000 0.000 0.248 79 G C -0.887 173.823 174.900 -0.317 0.000 1.422 79 G CA -0.898 44.041 45.100 -0.267 0.000 1.051 79 G HN 0.293 nan 8.290 nan 0.000 0.560 80 L N -0.180 120.909 121.223 -0.223 0.000 2.331 80 L HA 0.440 4.780 4.340 -0.000 0.000 0.275 80 L C -0.409 176.389 176.870 -0.119 0.000 1.022 80 L CA -0.781 53.964 54.840 -0.159 0.000 0.812 80 L CB 1.518 43.550 42.059 -0.045 0.000 1.257 80 L HN 0.497 nan 8.230 nan 0.000 0.435 81 W N 0.916 122.219 121.300 0.005 0.000 2.253 81 W HA 0.232 4.892 4.660 -0.000 0.000 0.348 81 W C 0.331 176.898 176.519 0.080 0.000 1.229 81 W CA -0.335 57.032 57.345 0.036 0.000 1.335 81 W CB 0.721 30.189 29.460 0.013 0.000 1.165 81 W HN 0.541 nan 8.180 nan 0.000 0.631 82 H N -0.193 119.055 119.070 0.297 0.000 2.508 82 H HA 0.415 4.971 4.556 -0.000 0.000 0.358 82 H C -0.796 174.635 175.328 0.171 0.000 1.212 82 H CA 0.473 56.626 56.048 0.175 0.000 1.356 82 H CB 1.071 30.913 29.762 0.133 0.000 1.525 82 H HN 0.083 nan 8.280 nan 0.000 0.578 83 T N 5.407 119.477 114.554 -0.806 0.000 2.937 83 T HA 0.287 4.637 4.350 -0.000 0.000 0.297 83 T C -2.629 171.695 174.700 -0.626 0.000 0.991 83 T CA -1.223 60.589 62.100 -0.481 0.000 0.990 83 T CB 1.384 70.095 68.868 -0.261 0.000 0.991 83 T HN 0.515 nan 8.240 nan 0.000 0.440 84 P HA 0.371 nan 4.420 nan 0.000 0.269 84 P C 0.131 177.305 177.300 -0.210 0.000 1.215 84 P CA -0.350 62.585 63.100 -0.275 0.000 0.780 84 P CB 0.556 32.045 31.700 -0.351 0.000 0.898 85 A N 1.072 123.816 122.820 -0.127 0.000 2.382 85 A HA 0.081 4.401 4.320 -0.000 0.000 0.228 85 A C 0.635 178.168 177.584 -0.084 0.000 1.217 85 A CA -0.071 51.906 52.037 -0.100 0.000 0.923 85 A CB -0.425 18.536 19.000 -0.066 0.000 0.979 85 A HN 0.648 nan 8.150 nan 0.000 0.515 86 D N -0.679 119.671 120.400 -0.082 0.000 2.371 86 D HA 0.026 4.666 4.640 -0.000 0.000 0.242 86 D C 0.089 176.343 176.300 -0.076 0.000 1.218 86 D CA -0.317 53.643 54.000 -0.067 0.000 0.945 86 D CB 0.684 41.450 40.800 -0.056 0.000 1.137 86 D HN 0.034 nan 8.370 nan 0.000 0.464 87 Q N -0.203 119.563 119.800 -0.058 0.000 2.123 87 Q HA -0.054 4.286 4.340 -0.000 0.000 0.199 87 Q C 1.692 177.659 176.000 -0.055 0.000 0.966 87 Q CA 1.365 57.136 55.803 -0.054 0.000 0.845 87 Q CB -0.383 28.332 28.738 -0.039 0.000 0.907 87 Q HN 0.729 nan 8.270 nan 0.000 0.439 88 T N -1.479 113.043 114.554 -0.053 0.000 3.206 88 T HA 0.368 4.717 4.350 -0.000 0.000 0.253 88 T C 0.793 175.452 174.700 -0.068 0.000 1.042 88 T CA 0.030 62.101 62.100 -0.048 0.000 0.931 88 T CB 0.026 68.875 68.868 -0.032 0.000 1.029 88 T HN 0.133 nan 8.240 nan 0.000 0.564 89 G N 1.357 110.089 108.800 -0.113 0.000 2.606 89 G HA2 0.341 4.301 3.960 -0.000 0.000 0.252 89 G HA3 0.341 4.301 3.960 -0.000 0.000 0.252 89 G C 0.590 175.375 174.900 -0.192 0.000 1.206 89 G CA -0.525 44.445 45.100 -0.217 0.000 0.861 89 G HN 0.656 nan 8.290 nan 0.000 0.561 90 H N -1.114 117.916 119.070 -0.066 0.000 2.482 90 H HA 0.398 4.954 4.556 -0.000 0.000 0.286 90 H C 1.197 176.470 175.328 -0.092 0.000 1.017 90 H CA -0.052 55.949 56.048 -0.079 0.000 1.322 90 H CB -0.220 29.488 29.762 -0.090 0.000 1.426 90 H HN 1.213 nan 8.280 nan 0.000 0.546 91 G N -0.438 108.386 108.800 0.039 0.000 2.697 91 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.686 91 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.686 91 G C 0.720 175.661 174.900 0.068 0.000 1.179 91 G CA 0.132 45.239 45.100 0.011 0.000 0.765 91 G HN 0.502 nan 8.290 nan 0.000 0.649 92 S N 0.736 116.416 115.700 -0.033 0.000 2.427 92 S HA -0.295 4.175 4.470 -0.000 0.000 0.261 92 S C 2.576 177.183 174.600 0.012 0.000 1.091 92 S CA 4.167 62.355 58.200 -0.021 0.000 1.251 92 S CB -0.597 62.564 63.200 -0.065 0.000 1.160 92 S HN 2.672 nan 8.310 nan 0.000 0.436 93 L N -0.928 120.274 121.223 -0.035 0.000 4.988 93 L HA -0.235 4.104 4.340 -0.000 0.000 0.439 93 L C 0.697 177.598 176.870 0.053 0.000 1.080 93 L CA 2.139 56.906 54.840 -0.122 0.000 1.018 93 L CB -2.766 39.058 42.059 -0.391 0.000 1.945 93 L HN 0.357 nan 8.230 nan 0.000 0.782 94 N N 0.654 119.474 118.700 0.200 0.000 2.251 94 N HA 0.076 4.816 4.740 -0.000 0.000 0.181 94 N C 1.947 177.555 175.510 0.164 0.000 1.019 94 N CA 1.989 55.216 53.050 0.295 0.000 0.862 94 N CB -0.107 38.511 38.487 0.218 0.000 0.992 94 N HN 0.682 nan 8.380 nan 0.000 0.429 95 V N -0.459 119.520 119.914 0.108 0.000 2.453 95 V HA 0.058 4.178 4.120 -0.000 0.000 0.247 95 V C 2.337 178.474 176.094 0.072 0.000 1.048 95 V CA 1.595 63.959 62.300 0.106 0.000 1.049 95 V CB -1.121 30.763 31.823 0.101 0.000 0.672 95 V HN 0.139 nan 8.190 nan 0.000 0.457 96 A N 0.996 123.839 122.820 0.039 0.000 1.892 96 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 96 A C 2.219 179.825 177.584 0.037 0.000 1.188 96 A CA 2.413 54.460 52.037 0.016 0.000 0.631 96 A CB -0.899 18.080 19.000 -0.036 0.000 0.822 96 A HN 0.650 nan 8.150 nan 0.000 0.447 97 L N -0.121 121.145 121.223 0.072 0.000 1.990 97 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 97 L C 2.552 179.453 176.870 0.052 0.000 1.072 97 L CA 2.406 57.300 54.840 0.090 0.000 0.755 97 L CB -0.529 41.654 42.059 0.207 0.000 0.889 97 L HN 0.407 nan 8.230 nan 0.000 0.432 98 R N -0.714 119.819 120.500 0.055 0.000 2.075 98 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 98 R C 2.331 178.666 176.300 0.058 0.000 1.126 98 R CA 1.603 57.725 56.100 0.035 0.000 0.963 98 R CB -0.363 29.952 30.300 0.024 0.000 0.858 98 R HN 0.328 nan 8.270 nan 0.000 0.435 99 K N 0.725 121.164 120.400 0.065 0.000 2.057 99 K HA -0.166 4.153 4.320 -0.000 0.000 0.207 99 K C 2.117 178.759 176.600 0.070 0.000 1.049 99 K CA 1.408 57.737 56.287 0.070 0.000 0.931 99 K CB 0.032 32.569 32.500 0.062 0.000 0.714 99 K HN 0.232 nan 8.250 nan 0.000 0.440 100 Q N -0.039 119.794 119.800 0.056 0.000 2.369 100 Q HA -0.005 4.334 4.340 -0.000 0.000 0.206 100 Q C 1.302 177.343 176.000 0.068 0.000 0.963 100 Q CA 0.642 56.476 55.803 0.053 0.000 0.894 100 Q CB 0.307 29.064 28.738 0.031 0.000 0.965 100 Q HN 0.309 nan 8.270 nan 0.000 0.475 101 L N -0.339 120.934 121.223 0.082 0.000 2.766 101 L HA 0.128 4.468 4.340 -0.000 0.000 0.242 101 L C -0.055 176.971 176.870 0.260 0.000 1.136 101 L CA -0.267 54.667 54.840 0.158 0.000 0.933 101 L CB 0.496 42.576 42.059 0.035 0.000 1.241 101 L HN 0.077 nan 8.230 nan 0.000 0.522 102 D N 1.869 122.375 120.400 0.176 0.000 2.737 102 D HA -0.219 4.421 4.640 -0.000 0.000 0.233 102 D C 0.301 176.734 176.300 0.222 0.000 1.155 102 D CA 0.654 54.770 54.000 0.193 0.000 0.667 102 D CB -0.733 40.179 40.800 0.188 0.000 1.060 102 D HN 0.321 nan 8.370 nan 0.000 0.427 103 I N 1.257 121.900 120.570 0.122 0.000 2.352 103 I HA -0.043 4.127 4.170 -0.000 0.000 0.303 103 I C 1.534 177.589 176.117 -0.104 0.000 1.194 103 I CA -0.370 60.913 61.300 -0.027 0.000 1.518 103 I CB -0.719 37.235 38.000 -0.077 0.000 1.489 103 I HN 0.112 nan 8.210 nan 0.000 0.702 104 Y N 3.180 123.437 120.300 -0.073 0.000 2.511 104 Y HA 0.563 5.112 4.550 -0.000 0.000 0.279 104 Y C 0.822 176.601 175.900 -0.202 0.000 1.157 104 Y CA -0.598 57.439 58.100 -0.105 0.000 1.300 104 Y CB -0.026 38.392 38.460 -0.070 0.000 1.052 104 Y HN 0.403 nan 8.280 nan 0.000 0.529 105 A N 1.447 123.835 122.820 -0.721 0.000 2.304 105 A HA 0.468 4.788 4.320 -0.000 0.000 0.314 105 A C -1.299 175.983 177.584 -0.504 0.000 1.187 105 A CA -0.787 50.799 52.037 -0.751 0.000 0.810 105 A CB 0.351 18.362 19.000 -1.649 0.000 1.183 105 A HN 0.491 nan 8.150 nan 0.000 0.487 106 N N 1.657 120.154 118.700 -0.338 0.000 2.400 106 N HA 0.555 5.295 4.740 -0.000 0.000 0.288 106 N C -1.270 174.133 175.510 -0.178 0.000 1.024 106 N CA -0.239 52.667 53.050 -0.240 0.000 0.894 106 N CB 1.441 39.810 38.487 -0.197 0.000 1.173 106 N HN 0.295 nan 8.380 nan 0.000 0.487 107 V N 2.108 121.950 119.914 -0.120 0.000 2.448 107 V HA 0.789 4.909 4.120 -0.000 0.000 0.295 107 V C -0.289 175.723 176.094 -0.136 0.000 1.025 107 V CA -0.819 61.410 62.300 -0.119 0.000 0.859 107 V CB 1.009 32.808 31.823 -0.041 0.000 0.988 107 V HN 0.861 nan 8.190 nan 0.000 0.431 108 A N 5.884 128.592 122.820 -0.186 0.000 2.342 108 A HA 0.904 5.224 4.320 -0.000 0.000 0.323 108 A C -0.956 176.326 177.584 -0.503 0.000 1.125 108 A CA -0.563 51.261 52.037 -0.356 0.000 0.785 108 A CB 1.068 19.847 19.000 -0.368 0.000 1.221 108 A HN 0.805 nan 8.150 nan 0.000 0.463 109 L N 2.532 123.416 121.223 -0.565 0.000 2.295 109 L HA 0.417 4.757 4.340 -0.000 0.000 0.281 109 L C -1.403 175.184 176.870 -0.472 0.000 1.018 109 L CA -0.035 54.586 54.840 -0.366 0.000 0.841 109 L CB 0.650 42.631 42.059 -0.129 0.000 1.218 109 L HN 0.696 nan 8.230 nan 0.000 0.424 110 F N 3.180 123.154 119.950 0.040 0.000 2.300 110 F HA 0.383 4.910 4.527 -0.000 0.000 0.364 110 F C 0.424 176.255 175.800 0.052 0.000 1.090 110 F CA -0.510 57.512 58.000 0.037 0.000 1.200 110 F CB 0.744 39.757 39.000 0.021 0.000 1.493 110 F HN 0.336 nan 8.300 nan 0.000 0.518 111 K N 2.407 122.908 120.400 0.168 0.000 2.376 111 K HA 0.443 4.763 4.320 -0.000 0.000 0.257 111 K C -0.203 176.482 176.600 0.140 0.000 0.939 111 K CA -0.570 55.808 56.287 0.151 0.000 0.809 111 K CB 1.291 33.873 32.500 0.137 0.000 1.121 111 K HN 0.553 nan 8.250 nan 0.000 0.425 112 S N 3.741 119.519 115.700 0.130 0.000 2.584 112 S HA 0.306 4.776 4.470 -0.000 0.000 0.270 112 S C 0.189 174.853 174.600 0.106 0.000 1.346 112 S CA -0.662 57.601 58.200 0.105 0.000 1.018 112 S CB 0.567 63.824 63.200 0.095 0.000 0.899 112 S HN 0.493 nan 8.310 nan 0.000 0.542 113 L N 1.269 122.535 121.223 0.072 0.000 2.342 113 L HA 0.476 4.816 4.340 -0.000 0.000 0.271 113 L C 1.423 178.331 176.870 0.064 0.000 1.008 113 L CA -0.935 53.940 54.840 0.058 0.000 0.818 113 L CB 1.468 43.507 42.059 -0.034 0.000 1.296 113 L HN 0.766 nan 8.230 nan 0.000 0.427 114 K N 1.875 122.327 120.400 0.087 0.000 2.009 114 K HA -0.114 4.206 4.320 -0.000 0.000 0.210 114 K C 1.339 177.973 176.600 0.058 0.000 1.049 114 K CA 1.678 58.012 56.287 0.079 0.000 0.929 114 K CB -0.139 32.418 32.500 0.094 0.000 0.714 114 K HN 0.870 nan 8.250 nan 0.000 0.440 115 G N 0.184 109.014 108.800 0.051 0.000 3.424 115 G HA2 0.249 4.209 3.960 -0.000 0.000 0.263 115 G HA3 0.249 4.209 3.960 -0.000 0.000 0.263 115 G C -0.851 174.067 174.900 0.029 0.000 1.310 115 G CA -0.294 44.833 45.100 0.044 0.000 1.089 115 G HN 0.055 nan 8.290 nan 0.000 0.534 116 V N 0.500 120.429 119.914 0.026 0.000 2.525 116 V HA 0.254 4.374 4.120 -0.000 0.000 0.299 116 V C -0.337 175.769 176.094 0.020 0.000 1.034 116 V CA -1.513 60.796 62.300 0.015 0.000 0.863 116 V CB 1.800 33.626 31.823 0.006 0.000 0.999 116 V HN 0.517 nan 8.190 nan 0.000 0.423 117 K N 2.216 122.625 120.400 0.014 0.000 2.382 117 K HA 0.452 4.772 4.320 -0.000 0.000 0.286 117 K C 0.161 176.769 176.600 0.013 0.000 1.062 117 K CA -0.059 56.236 56.287 0.014 0.000 1.000 117 K CB 0.188 32.694 32.500 0.009 0.000 0.954 117 K HN 0.772 nan 8.250 nan 0.000 0.470 118 T N -0.528 114.038 114.554 0.020 0.000 2.907 118 T HA 0.313 4.663 4.350 -0.000 0.000 0.292 118 T C 0.730 175.442 174.700 0.020 0.000 1.043 118 T CA -1.229 60.882 62.100 0.018 0.000 1.003 118 T CB 2.026 70.908 68.868 0.025 0.000 1.084 118 T HN 0.674 nan 8.240 nan 0.000 0.483 119 R N 0.521 121.029 120.500 0.013 0.000 2.092 119 R HA 0.142 4.482 4.340 -0.000 0.000 0.231 119 R C -0.052 176.264 176.300 0.026 0.000 1.119 119 R CA 1.212 57.320 56.100 0.014 0.000 0.970 119 R CB -0.325 29.978 30.300 0.004 0.000 0.864 119 R HN 0.729 nan 8.270 nan 0.000 0.440 120 I N 1.314 121.900 120.570 0.027 0.000 2.418 120 I HA 0.395 4.565 4.170 -0.000 0.000 0.287 120 I C -2.423 173.739 176.117 0.075 0.000 1.008 120 I CA -2.718 58.615 61.300 0.055 0.000 1.104 120 I CB 1.908 39.925 38.000 0.028 0.000 1.264 120 I HN -0.029 nan 8.210 nan 0.000 0.438 121 P HA 0.477 nan 4.420 nan 0.000 0.285 121 P C -1.144 176.288 177.300 0.220 0.000 1.285 121 P CA -0.476 62.700 63.100 0.127 0.000 0.854 121 P CB 0.702 32.458 31.700 0.092 0.000 1.180 122 D N -0.959 119.548 120.400 0.178 0.000 2.760 122 D HA -0.167 4.473 4.640 -0.000 0.000 0.244 122 D C -0.502 176.002 176.300 0.340 0.000 1.123 122 D CA 0.906 55.029 54.000 0.206 0.000 0.719 122 D CB -1.345 39.535 40.800 0.133 0.000 1.045 122 D HN 0.387 nan 8.370 nan 0.000 0.426 123 I N -0.333 120.362 120.570 0.208 0.000 2.465 123 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 123 I C -1.122 175.076 176.117 0.134 0.000 1.014 123 I CA -0.630 60.740 61.300 0.117 0.000 1.093 123 I CB 1.828 39.800 38.000 -0.046 0.000 1.267 123 I HN -0.161 nan 8.210 nan 0.000 0.431 124 D N 8.237 128.725 120.400 0.148 0.000 2.328 124 D HA 0.402 5.042 4.640 -0.000 0.000 0.243 124 D C -1.660 174.740 176.300 0.166 0.000 1.324 124 D CA -0.223 53.870 54.000 0.156 0.000 0.966 124 D CB 0.992 41.880 40.800 0.146 0.000 1.324 124 D HN 0.521 nan 8.370 nan 0.000 0.549 125 L N 0.419 121.758 121.223 0.193 0.000 2.393 125 L HA 0.764 5.104 4.340 -0.000 0.000 0.260 125 L C -1.142 175.876 176.870 0.247 0.000 1.002 125 L CA -0.880 54.084 54.840 0.207 0.000 0.818 125 L CB 1.838 44.015 42.059 0.197 0.000 1.369 125 L HN 0.091 nan 8.230 nan 0.000 0.412 126 I N 1.751 122.434 120.570 0.189 0.000 2.569 126 I HA 0.637 4.807 4.170 -0.000 0.000 0.296 126 I C -1.008 175.170 176.117 0.101 0.000 1.028 126 I CA -1.112 60.266 61.300 0.129 0.000 1.082 126 I CB 2.355 40.402 38.000 0.078 0.000 1.264 126 I HN 0.381 nan 8.210 nan 0.000 0.429 127 V N 6.905 126.876 119.914 0.096 0.000 2.376 127 V HA 0.436 4.556 4.120 -0.000 0.000 0.287 127 V C -0.115 175.962 176.094 -0.030 0.000 1.015 127 V CA -0.372 61.969 62.300 0.068 0.000 0.834 127 V CB 1.714 33.654 31.823 0.195 0.000 1.001 127 V HN 0.457 nan 8.190 nan 0.000 0.428 128 I N 6.347 126.879 120.570 -0.064 0.000 2.339 128 I HA 0.595 4.765 4.170 -0.000 0.000 0.290 128 I C 0.285 176.369 176.117 -0.055 0.000 0.994 128 I CA -0.486 60.762 61.300 -0.087 0.000 1.191 128 I CB 1.327 39.284 38.000 -0.072 0.000 1.343 128 I HN 0.694 nan 8.210 nan 0.000 0.458 129 R N 4.829 125.271 120.500 -0.096 0.000 2.803 129 R HA 0.527 4.867 4.340 -0.000 0.000 0.276 129 R C -0.714 175.512 176.300 -0.123 0.000 0.978 129 R CA -0.835 55.203 56.100 -0.104 0.000 0.939 129 R CB 2.023 32.227 30.300 -0.160 0.000 1.179 129 R HN 0.378 nan 8.270 nan 0.000 0.472 130 E N 1.319 121.464 120.200 -0.092 0.000 2.313 130 E HA 0.093 4.443 4.350 -0.000 0.000 0.276 130 E C -0.489 176.019 176.600 -0.152 0.000 1.031 130 E CA -0.227 56.139 56.400 -0.058 0.000 0.857 130 E CB 1.176 30.895 29.700 0.032 0.000 1.040 130 E HN 0.641 nan 8.360 nan 0.000 0.408 131 N N 1.122 119.766 118.700 -0.093 0.000 2.415 131 N HA -0.064 4.676 4.740 -0.000 0.000 0.174 131 N C 1.329 176.830 175.510 -0.015 0.000 1.048 131 N CA 1.055 54.041 53.050 -0.106 0.000 0.895 131 N CB 0.370 38.812 38.487 -0.075 0.000 1.036 131 N HN 0.543 nan 8.380 nan 0.000 0.449 132 T N -3.062 111.509 114.554 0.028 0.000 3.040 132 T HA 0.260 4.610 4.350 -0.000 0.000 0.250 132 T C 0.765 175.503 174.700 0.064 0.000 1.058 132 T CA 0.092 62.233 62.100 0.068 0.000 0.988 132 T CB 1.136 70.049 68.868 0.075 0.000 0.993 132 T HN 0.031 nan 8.240 nan 0.000 0.519 133 E N -0.535 119.683 120.200 0.030 0.000 2.475 133 E HA 0.539 4.889 4.350 -0.000 0.000 0.221 133 E C 0.765 177.363 176.600 -0.003 0.000 0.793 133 E CA -0.338 56.075 56.400 0.022 0.000 0.922 133 E CB 1.257 30.966 29.700 0.014 0.000 1.778 133 E HN 0.288 nan 8.360 nan 0.000 0.392 134 G N 0.852 109.633 108.800 -0.031 0.000 2.550 134 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.277 134 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.277 134 G C 0.503 175.391 174.900 -0.020 0.000 1.190 134 G CA 0.566 45.614 45.100 -0.087 0.000 0.971 134 G HN 0.649 nan 8.290 nan 0.000 0.559 135 E N 0.289 120.478 120.200 -0.017 0.000 2.511 135 E HA 0.094 4.444 4.350 -0.000 0.000 0.196 135 E C 1.410 178.147 176.600 0.228 0.000 1.066 135 E CA 0.733 57.177 56.400 0.072 0.000 0.871 135 E CB 0.066 29.789 29.700 0.039 0.000 0.863 135 E HN 0.389 nan 8.360 nan 0.000 0.520 136 F N 2.120 122.017 119.950 -0.089 0.000 2.660 136 F HA 0.109 4.636 4.527 -0.000 0.000 0.302 136 F C 1.999 177.772 175.800 -0.045 0.000 1.103 136 F CA -0.366 57.595 58.000 -0.065 0.000 1.340 136 F CB 0.075 39.036 39.000 -0.064 0.000 1.048 136 F HN -0.014 nan 8.300 nan 0.000 0.551 137 S N -0.951 114.815 115.700 0.110 0.000 2.489 137 S HA 0.108 4.577 4.470 -0.000 0.000 0.228 137 S C 1.840 176.453 174.600 0.021 0.000 0.995 137 S CA 0.512 58.746 58.200 0.058 0.000 0.934 137 S CB -0.644 62.578 63.200 0.038 0.000 0.771 137 S HN 0.488 nan 8.310 nan 0.000 0.522 138 G N 1.198 109.994 108.800 -0.007 0.000 2.338 138 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.296 138 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.296 138 G C -0.305 174.585 174.900 -0.017 0.000 1.040 138 G CA 0.457 45.535 45.100 -0.036 0.000 1.004 138 G HN 0.590 nan 8.290 nan 0.000 0.509 139 L N 0.508 121.727 121.223 -0.008 0.000 2.294 139 L HA 0.673 5.013 4.340 -0.000 0.000 0.283 139 L C 0.328 177.194 176.870 -0.005 0.000 1.015 139 L CA -0.622 54.223 54.840 0.008 0.000 0.831 139 L CB 1.224 43.298 42.059 0.024 0.000 1.217 139 L HN 0.586 nan 8.230 nan 0.000 0.420 140 E N 3.281 123.481 120.200 -0.001 0.000 2.412 140 E HA 0.562 4.912 4.350 -0.000 0.000 0.279 140 E C -1.603 175.007 176.600 0.017 0.000 0.984 140 E CA -0.951 55.419 56.400 -0.049 0.000 0.788 140 E CB 2.596 32.251 29.700 -0.075 0.000 1.277 140 E HN 0.630 nan 8.360 nan 0.000 0.455 141 H N -0.274 118.787 119.070 -0.015 0.000 3.042 141 H HA 0.415 4.970 4.556 -0.000 0.000 0.346 141 H C -1.517 173.804 175.328 -0.012 0.000 1.294 141 H CA -0.888 55.152 56.048 -0.013 0.000 1.141 141 H CB 2.217 31.973 29.762 -0.010 0.000 1.872 141 H HN 0.666 nan 8.280 nan 0.000 0.541 142 E N 2.035 122.349 120.200 0.189 0.000 2.101 142 E HA 0.210 4.560 4.350 -0.000 0.000 0.260 142 E C 0.370 177.080 176.600 0.183 0.000 0.897 142 E CA -0.295 56.181 56.400 0.125 0.000 0.744 142 E CB 1.207 30.938 29.700 0.051 0.000 1.140 142 E HN 0.695 nan 8.360 nan 0.000 0.419 143 S N 2.863 118.706 115.700 0.237 0.000 2.361 143 S HA -0.119 4.351 4.470 -0.000 0.000 0.214 143 S C 1.201 175.838 174.600 0.063 0.000 1.034 143 S CA 1.130 59.417 58.200 0.146 0.000 1.025 143 S CB -0.665 62.622 63.200 0.145 0.000 0.996 143 S HN 0.392 nan 8.310 nan 0.000 0.422 144 V N -0.972 118.972 119.914 0.050 0.000 2.975 144 V HA 0.616 4.736 4.120 -0.000 0.000 0.318 144 V C -2.927 173.181 176.094 0.023 0.000 1.077 144 V CA -3.146 59.170 62.300 0.027 0.000 1.000 144 V CB 0.984 32.818 31.823 0.019 0.000 1.066 144 V HN 0.194 nan 8.190 nan 0.000 0.452 145 P HA 0.203 nan 4.420 nan 0.000 0.261 145 P C 0.876 178.180 177.300 0.006 0.000 1.183 145 P CA 1.698 64.803 63.100 0.009 0.000 0.761 145 P CB 0.698 32.401 31.700 0.004 0.000 0.785 146 G N 1.688 110.490 108.800 0.003 0.000 2.175 146 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.244 146 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.244 146 G C -0.170 174.728 174.900 -0.004 0.000 0.982 146 G CA -0.077 45.022 45.100 -0.002 0.000 0.641 146 G HN 0.554 nan 8.290 nan 0.000 0.527 147 V N 1.114 121.029 119.914 0.002 0.000 2.378 147 V HA 0.686 4.805 4.120 -0.000 0.000 0.288 147 V C 0.030 176.117 176.094 -0.012 0.000 1.016 147 V CA -0.787 61.512 62.300 -0.001 0.000 0.840 147 V CB 1.817 33.648 31.823 0.012 0.000 0.994 147 V HN 0.283 nan 8.190 nan 0.000 0.431 148 V N 4.613 124.501 119.914 -0.043 0.000 2.540 148 V HA 0.491 4.611 4.120 -0.000 0.000 0.302 148 V C -0.273 175.730 176.094 -0.152 0.000 1.035 148 V CA -0.629 61.617 62.300 -0.090 0.000 0.873 148 V CB 2.097 33.877 31.823 -0.072 0.000 0.992 148 V HN 0.917 nan 8.190 nan 0.000 0.428 149 E N 2.057 122.067 120.200 -0.316 0.000 2.158 149 E HA 0.516 4.865 4.350 -0.000 0.000 0.271 149 E C -0.766 175.642 176.600 -0.321 0.000 0.911 149 E CA -0.310 55.888 56.400 -0.337 0.000 0.767 149 E CB 2.043 31.479 29.700 -0.440 0.000 1.120 149 E HN 0.608 nan 8.360 nan 0.000 0.405 150 S N 4.163 119.761 115.700 -0.170 0.000 2.456 150 S HA 0.408 4.878 4.470 -0.000 0.000 0.316 150 S C -0.617 173.939 174.600 -0.074 0.000 1.089 150 S CA -0.732 57.400 58.200 -0.113 0.000 1.101 150 S CB 0.219 63.372 63.200 -0.078 0.000 0.995 150 S HN 0.398 nan 8.310 nan 0.000 0.468 151 L N 5.032 126.226 121.223 -0.048 0.000 2.290 151 L HA 0.508 4.848 4.340 -0.000 0.000 0.284 151 L C 0.373 177.240 176.870 -0.005 0.000 1.078 151 L CA -0.410 54.423 54.840 -0.012 0.000 0.815 151 L CB 0.894 42.964 42.059 0.018 0.000 1.162 151 L HN 0.596 nan 8.230 nan 0.000 0.435 152 K N 3.794 124.192 120.400 -0.003 0.000 2.334 152 K HA 0.507 4.826 4.320 -0.000 0.000 0.265 152 K C -0.830 175.771 176.600 0.002 0.000 1.039 152 K CA -0.519 55.765 56.287 -0.005 0.000 0.920 152 K CB 1.219 33.709 32.500 -0.017 0.000 1.160 152 K HN 0.393 nan 8.250 nan 0.000 0.451 156 R N 1.888 122.399 120.500 0.019 0.000 2.113 156 R HA -0.068 4.272 4.340 -0.000 0.000 0.244 156 R C -1.135 175.161 176.300 -0.006 0.000 1.142 156 R CA 2.461 58.566 56.100 0.009 0.000 0.953 156 R CB -1.566 28.738 30.300 0.007 0.000 0.860 156 R HN 0.525 nan 8.270 nan 0.000 0.438 157 P HA -0.149 nan 4.420 nan 0.000 0.214 157 P C 0.547 177.811 177.300 -0.061 0.000 1.163 157 P CA 1.627 64.708 63.100 -0.032 0.000 0.883 157 P CB -0.087 31.596 31.700 -0.029 0.000 0.788 158 K N -1.203 119.163 120.400 -0.057 0.000 2.209 158 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 158 K C 1.878 178.443 176.600 -0.059 0.000 1.048 158 K CA 1.551 57.786 56.287 -0.086 0.000 0.940 158 K CB -0.508 31.968 32.500 -0.039 0.000 0.729 158 K HN 0.173 nan 8.250 nan 0.000 0.451 159 T N 0.446 114.991 114.554 -0.016 0.000 2.937 159 T HA -0.042 4.308 4.350 -0.000 0.000 0.260 159 T C 1.446 176.111 174.700 -0.057 0.000 1.051 159 T CA 0.762 62.854 62.100 -0.014 0.000 1.141 159 T CB 0.047 68.921 68.868 0.010 0.000 0.879 159 T HN 0.259 nan 8.240 nan 0.000 0.459 160 E N 0.959 121.137 120.200 -0.037 0.000 2.110 160 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 160 E C 2.388 178.993 176.600 0.008 0.000 0.988 160 E CA 0.717 57.111 56.400 -0.009 0.000 0.804 160 E CB -0.015 29.687 29.700 0.002 0.000 0.745 160 E HN 0.276 nan 8.360 nan 0.000 0.458 161 R N 0.518 120.990 120.500 -0.048 0.000 2.082 161 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 161 R C 2.373 178.715 176.300 0.070 0.000 1.136 161 R CA 1.569 57.619 56.100 -0.083 0.000 0.935 161 R CB -0.326 29.741 30.300 -0.388 0.000 0.842 161 R HN 0.139 nan 8.270 nan 0.000 0.430 162 I N 0.809 121.417 120.570 0.065 0.000 2.315 162 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 162 I C 2.069 178.267 176.117 0.135 0.000 1.117 162 I CA 1.554 62.968 61.300 0.190 0.000 1.404 162 I CB -0.308 37.774 38.000 0.137 0.000 1.071 162 I HN 0.316 nan 8.210 nan 0.000 0.419 163 A N 0.738 123.574 122.820 0.027 0.000 1.892 163 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 163 A C 2.469 180.122 177.584 0.114 0.000 1.188 163 A CA 2.014 54.048 52.037 -0.005 0.000 0.631 163 A CB -0.692 18.317 19.000 0.016 0.000 0.822 163 A HN 0.460 nan 8.150 nan 0.000 0.447 164 R N -2.065 118.546 120.500 0.183 0.000 2.075 164 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 164 R C 2.095 178.489 176.300 0.155 0.000 1.126 164 R CA 1.423 57.641 56.100 0.196 0.000 0.963 164 R CB -0.651 29.803 30.300 0.258 0.000 0.858 164 R HN 0.611 nan 8.270 nan 0.000 0.435 165 F N 1.946 121.956 119.950 0.101 0.000 2.091 165 F HA -0.293 4.234 4.527 -0.000 0.000 0.299 165 F C 2.347 178.165 175.800 0.030 0.000 1.103 165 F CA 1.701 59.763 58.000 0.103 0.000 1.228 165 F CB -0.263 38.833 39.000 0.161 0.000 0.984 165 F HN 0.013 nan 8.300 nan 0.000 0.477 166 A N 0.102 123.008 122.820 0.143 0.000 1.877 166 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 166 A C 2.049 179.489 177.584 -0.240 0.000 1.186 166 A CA 1.844 53.823 52.037 -0.097 0.000 0.620 166 A CB -1.479 17.364 19.000 -0.262 0.000 0.822 166 A HN 0.435 nan 8.150 nan 0.000 0.443 167 F N 0.635 120.429 119.950 -0.260 0.000 2.113 167 F HA -0.124 4.403 4.527 -0.000 0.000 0.297 167 F C 2.186 177.787 175.800 -0.331 0.000 1.103 167 F CA 1.488 59.205 58.000 -0.471 0.000 1.248 167 F CB -0.636 37.613 39.000 -1.252 0.000 0.999 167 F HN 0.188 nan 8.300 nan 0.000 0.475 168 D N -0.189 120.144 120.400 -0.112 0.000 2.116 168 D HA -0.256 4.383 4.640 -0.000 0.000 0.193 168 D C 2.148 178.412 176.300 -0.060 0.000 0.998 168 D CA 1.401 55.411 54.000 0.015 0.000 0.836 168 D CB -0.859 39.940 40.800 -0.001 0.000 0.951 168 D HN 0.222 nan 8.370 nan 0.000 0.449 169 F N 1.456 121.213 119.950 -0.321 0.000 2.095 169 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 169 F C 2.262 178.070 175.800 0.014 0.000 1.104 169 F CA 1.828 59.692 58.000 -0.227 0.000 1.232 169 F CB -0.280 38.477 39.000 -0.405 0.000 0.987 169 F HN -0.049 nan 8.300 nan 0.000 0.475 170 A N -0.264 122.702 122.820 0.243 0.000 1.933 170 A HA -0.213 4.106 4.320 -0.000 0.000 0.218 170 A C 2.293 179.939 177.584 0.103 0.000 1.175 170 A CA 1.804 53.966 52.037 0.207 0.000 0.628 170 A CB -0.764 18.343 19.000 0.178 0.000 0.814 170 A HN 0.460 nan 8.150 nan 0.000 0.444 171 K N -0.211 120.235 120.400 0.077 0.000 2.025 171 K HA -0.158 4.161 4.320 -0.000 0.000 0.207 171 K C 2.211 178.765 176.600 -0.076 0.000 1.049 171 K CA 1.676 57.991 56.287 0.047 0.000 0.933 171 K CB -0.174 32.392 32.500 0.110 0.000 0.714 171 K HN 0.461 nan 8.250 nan 0.000 0.438 172 K N -0.319 119.957 120.400 -0.206 0.000 2.103 172 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 172 K C 0.589 176.830 176.600 -0.599 0.000 1.048 172 K CA 1.525 57.536 56.287 -0.460 0.000 0.930 172 K CB -0.007 32.076 32.500 -0.696 0.000 0.716 172 K HN 0.202 nan 8.250 nan 0.000 0.444 173 Y N 1.319 121.457 120.300 -0.269 0.000 2.708 173 Y HA 0.257 4.806 4.550 -0.000 0.000 0.287 173 Y C -0.473 175.370 175.900 -0.094 0.000 1.145 173 Y CA -0.765 57.199 58.100 -0.228 0.000 1.249 173 Y CB 0.113 38.339 38.460 -0.390 0.000 1.152 173 Y HN 0.067 nan 8.280 nan 0.000 0.532 174 N N 2.130 120.842 118.700 0.020 0.000 2.678 174 N HA -0.204 4.536 4.740 -0.000 0.000 0.268 174 N C -0.849 174.713 175.510 0.087 0.000 1.010 174 N CA 0.611 53.688 53.050 0.046 0.000 0.784 174 N CB -0.400 38.105 38.487 0.030 0.000 0.905 174 N HN 0.283 nan 8.380 nan 0.000 0.552 175 R N 1.114 121.682 120.500 0.113 0.000 2.346 175 R HA 0.211 4.551 4.340 -0.000 0.000 0.311 175 R C 1.215 177.592 176.300 0.128 0.000 0.983 175 R CA -0.647 55.535 56.100 0.136 0.000 0.880 175 R CB 1.630 32.039 30.300 0.182 0.000 1.100 175 R HN 0.145 nan 8.270 nan 0.000 0.453 176 K N 0.324 120.794 120.400 0.118 0.000 2.262 176 K HA 0.175 4.495 4.320 -0.000 0.000 0.200 176 K C -0.249 176.429 176.600 0.130 0.000 1.049 176 K CA 0.864 57.218 56.287 0.112 0.000 0.979 176 K CB 0.605 33.158 32.500 0.089 0.000 0.773 176 K HN 0.413 nan 8.250 nan 0.000 0.474 177 S N -0.330 115.452 115.700 0.137 0.000 2.500 177 S HA 0.564 5.033 4.470 -0.000 0.000 0.301 177 S C -1.397 173.288 174.600 0.141 0.000 1.092 177 S CA -0.880 57.407 58.200 0.145 0.000 1.030 177 S CB 2.398 65.680 63.200 0.137 0.000 1.031 177 S HN -0.131 nan 8.310 nan 0.000 0.483 178 V N 2.963 122.963 119.914 0.143 0.000 2.483 178 V HA 0.568 4.687 4.120 -0.000 0.000 0.297 178 V C -0.489 175.650 176.094 0.075 0.000 1.027 178 V CA -0.441 61.889 62.300 0.050 0.000 0.855 178 V CB 2.054 33.798 31.823 -0.130 0.000 0.995 178 V HN 0.960 nan 8.190 nan 0.000 0.424 179 T N 4.052 118.644 114.554 0.063 0.000 2.824 179 T HA 0.683 5.033 4.350 -0.000 0.000 0.282 179 T C -0.052 174.699 174.700 0.084 0.000 0.993 179 T CA -0.349 61.814 62.100 0.105 0.000 0.967 179 T CB 1.710 70.671 68.868 0.155 0.000 0.960 179 T HN 0.853 nan 8.240 nan 0.000 0.441 180 A N 3.141 126.044 122.820 0.138 0.000 2.276 180 A HA 0.641 4.961 4.320 -0.000 0.000 0.300 180 A C 0.039 177.814 177.584 0.318 0.000 1.235 180 A CA -0.535 51.642 52.037 0.233 0.000 0.867 180 A CB 0.175 19.299 19.000 0.205 0.000 1.137 180 A HN 0.708 nan 8.150 nan 0.000 0.527 181 V N 4.724 124.803 119.914 0.275 0.000 2.432 181 V HA 0.549 4.669 4.120 -0.000 0.000 0.275 181 V C 0.116 176.351 176.094 0.234 0.000 1.043 181 V CA 0.051 62.435 62.300 0.140 0.000 0.925 181 V CB 0.462 32.288 31.823 0.004 0.000 0.985 181 V HN 1.208 nan 8.190 nan 0.000 0.466 182 H N 2.791 121.858 119.070 -0.006 0.000 2.918 182 H HA 0.742 5.298 4.556 -0.000 0.000 0.303 182 H C -0.741 174.518 175.328 -0.114 0.000 1.380 182 H CA -1.163 54.912 56.048 0.044 0.000 1.134 182 H CB 1.659 31.517 29.762 0.160 0.000 1.842 182 H HN 0.256 nan 8.280 nan 0.000 0.533 183 K N 0.020 120.455 120.400 0.058 0.000 3.165 183 K HA 0.540 4.860 4.320 -0.000 0.000 0.206 183 K C 0.346 177.045 176.600 0.164 0.000 1.123 183 K CA 0.299 56.563 56.287 -0.039 0.000 0.978 183 K CB 0.140 32.611 32.500 -0.047 0.000 0.749 183 K HN 0.682 nan 8.250 nan 0.000 0.454 184 A N 0.689 123.784 122.820 0.459 0.000 2.172 184 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 184 A C 1.381 179.072 177.584 0.177 0.000 1.154 184 A CA 1.268 53.490 52.037 0.308 0.000 0.701 184 A CB -0.540 18.596 19.000 0.228 0.000 0.789 184 A HN 0.609 nan 8.150 nan 0.000 0.465 185 N N -0.212 118.578 118.700 0.150 0.000 2.494 185 N HA 0.063 4.803 4.740 -0.000 0.000 0.182 185 N C 0.461 176.005 175.510 0.057 0.000 1.076 185 N CA 0.459 53.562 53.050 0.087 0.000 0.908 185 N CB -0.069 38.455 38.487 0.061 0.000 0.967 185 N HN 0.508 nan 8.380 nan 0.000 0.449 189 L N 1.162 122.417 121.223 0.053 0.000 2.071 189 L HA 0.167 4.507 4.340 -0.000 0.000 0.201 189 L C 2.249 179.156 176.870 0.062 0.000 1.076 189 L CA 2.414 57.284 54.840 0.050 0.000 0.755 189 L CB -1.070 41.014 42.059 0.040 0.000 0.915 189 L HN 0.331 nan 8.230 nan 0.000 0.445 190 G N -0.576 108.261 108.800 0.063 0.000 2.604 190 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 190 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 190 G C 1.148 176.110 174.900 0.103 0.000 1.265 190 G CA 0.968 46.109 45.100 0.068 0.000 0.804 190 G HN 0.335 nan 8.290 nan 0.000 0.579 191 D N 0.430 120.900 120.400 0.116 0.000 2.264 191 D HA 0.031 4.671 4.640 -0.000 0.000 0.208 191 D C 2.540 178.952 176.300 0.187 0.000 0.966 191 D CA 1.001 55.106 54.000 0.176 0.000 0.864 191 D CB -0.580 40.355 40.800 0.226 0.000 0.933 191 D HN 0.308 nan 8.370 nan 0.000 0.499 192 G N 0.961 109.835 108.800 0.123 0.000 2.433 192 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 192 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 192 G C 1.569 176.512 174.900 0.071 0.000 1.186 192 G CA 0.736 45.879 45.100 0.071 0.000 0.779 192 G HN 0.294 nan 8.290 nan 0.000 0.543 193 L N -0.317 120.960 121.223 0.090 0.000 2.013 193 L HA -0.044 4.296 4.340 -0.000 0.000 0.212 193 L C 2.487 179.417 176.870 0.100 0.000 1.073 193 L CA 2.055 56.943 54.840 0.080 0.000 0.753 193 L CB -0.646 41.463 42.059 0.083 0.000 0.890 193 L HN 0.234 nan 8.230 nan 0.000 0.432 194 F N 0.521 120.476 119.950 0.008 0.000 2.069 194 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 194 F C 2.842 178.640 175.800 -0.003 0.000 1.113 194 F CA 2.297 60.305 58.000 0.013 0.000 1.214 194 F CB -0.356 38.665 39.000 0.035 0.000 0.978 194 F HN 0.120 nan 8.300 nan 0.000 0.474 195 R N 0.437 121.034 120.500 0.162 0.000 2.105 195 R HA -0.190 4.149 4.340 -0.000 0.000 0.239 195 R C 1.969 178.224 176.300 -0.075 0.000 1.135 195 R CA 1.926 58.003 56.100 -0.039 0.000 0.967 195 R CB -0.410 29.690 30.300 -0.333 0.000 0.861 195 R HN 0.335 nan 8.270 nan 0.000 0.442 196 N N 0.999 119.670 118.700 -0.047 0.000 2.081 196 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 196 N C 1.998 177.487 175.510 -0.035 0.000 1.053 196 N CA 1.727 54.758 53.050 -0.031 0.000 0.846 196 N CB -0.451 38.029 38.487 -0.012 0.000 1.032 196 N HN 0.226 nan 8.380 nan 0.000 0.431 197 I N 1.769 122.310 120.570 -0.048 0.000 2.229 197 I HA -0.289 3.881 4.170 -0.000 0.000 0.250 197 I C 2.038 178.124 176.117 -0.050 0.000 1.096 197 I CA 1.061 62.329 61.300 -0.053 0.000 1.358 197 I CB -0.360 37.596 38.000 -0.073 0.000 1.047 197 I HN 0.119 nan 8.210 nan 0.000 0.422 198 I N 0.766 121.267 120.570 -0.115 0.000 2.162 198 I HA -0.230 3.940 4.170 -0.000 0.000 0.238 198 I C 2.952 179.149 176.117 0.135 0.000 1.076 198 I CA 2.314 63.600 61.300 -0.022 0.000 1.353 198 I CB -1.568 36.331 38.000 -0.168 0.000 1.063 198 I HN 0.395 nan 8.210 nan 0.000 0.408 199 T N -1.011 113.585 114.554 0.070 0.000 2.788 199 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 199 T C 1.728 176.456 174.700 0.046 0.000 1.044 199 T CA 1.578 63.731 62.100 0.088 0.000 1.139 199 T CB -0.562 68.337 68.868 0.050 0.000 0.867 199 T HN 0.462 nan 8.240 nan 0.000 0.454 200 E N 1.620 121.834 120.200 0.023 0.000 2.058 200 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 200 E C 2.045 178.644 176.600 -0.002 0.000 0.997 200 E CA 1.629 58.033 56.400 0.007 0.000 0.801 200 E CB -0.316 29.385 29.700 0.002 0.000 0.746 200 E HN 0.865 nan 8.360 nan 0.000 0.450 201 I N -2.493 118.086 120.570 0.015 0.000 3.855 201 I HA 0.358 4.527 4.170 -0.000 0.000 0.327 201 I C 1.243 177.289 176.117 -0.119 0.000 1.359 201 I CA 0.403 61.707 61.300 0.006 0.000 1.142 201 I CB 0.359 38.402 38.000 0.072 0.000 1.041 201 I HN 0.056 nan 8.210 nan 0.000 0.403 202 G N 0.398 109.060 108.800 -0.229 0.000 3.159 202 G HA2 0.140 4.100 3.960 -0.000 0.000 0.232 202 G HA3 0.140 4.100 3.960 -0.000 0.000 0.232 202 G C 1.184 175.932 174.900 -0.253 0.000 1.116 202 G CA 0.044 44.760 45.100 -0.641 0.000 0.767 202 G HN 0.461 nan 8.290 nan 0.000 0.547 203 Q N 0.078 119.808 119.800 -0.118 0.000 2.462 203 Q HA 0.094 4.434 4.340 -0.000 0.000 0.224 203 Q C 2.146 178.105 176.000 -0.067 0.000 0.911 203 Q CA 0.575 56.339 55.803 -0.065 0.000 0.925 203 Q CB 0.198 28.919 28.738 -0.028 0.000 1.063 203 Q HN 0.469 nan 8.270 nan 0.000 0.572 204 K N 0.442 120.801 120.400 -0.068 0.000 2.379 204 K HA 0.147 4.466 4.320 -0.000 0.000 0.194 204 K C 0.065 176.600 176.600 -0.108 0.000 1.031 204 K CA 0.439 56.684 56.287 -0.069 0.000 1.037 204 K CB 0.463 32.934 32.500 -0.048 0.000 0.824 204 K HN 0.097 nan 8.250 nan 0.000 0.516 205 E N 0.152 120.269 120.200 -0.139 0.000 2.410 205 E HA 0.260 4.610 4.350 -0.000 0.000 0.269 205 E C -1.084 175.355 176.600 -0.269 0.000 0.937 205 E CA -1.393 54.831 56.400 -0.294 0.000 0.793 205 E CB 0.737 30.217 29.700 -0.368 0.000 1.314 205 E HN 0.084 nan 8.360 nan 0.000 0.447 206 Y N -1.952 118.230 120.300 -0.197 0.000 3.037 206 Y HA -0.155 4.395 4.550 -0.000 0.000 0.204 206 Y C -2.024 173.756 175.900 -0.201 0.000 1.275 206 Y CA -0.002 57.964 58.100 -0.223 0.000 1.066 206 Y CB -1.798 36.409 38.460 -0.422 0.000 1.305 206 Y HN 0.528 nan 8.280 nan 0.000 0.499 207 P HA -0.040 nan 4.420 nan 0.000 0.231 207 P C 1.123 178.425 177.300 0.003 0.000 1.168 207 P CA 1.139 64.218 63.100 -0.036 0.000 0.779 207 P CB 0.351 32.022 31.700 -0.047 0.000 0.844 208 D N -0.588 119.824 120.400 0.021 0.000 2.312 208 D HA 0.014 4.654 4.640 -0.000 0.000 0.211 208 D C 0.885 177.228 176.300 0.072 0.000 0.964 208 D CA 0.701 54.725 54.000 0.041 0.000 0.877 208 D CB 0.063 40.886 40.800 0.039 0.000 0.924 208 D HN 0.238 nan 8.370 nan 0.000 0.515 209 I N 1.226 121.856 120.570 0.100 0.000 2.437 209 I HA 0.108 4.278 4.170 -0.000 0.000 0.298 209 I C -0.048 176.157 176.117 0.146 0.000 0.984 209 I CA -0.767 60.624 61.300 0.152 0.000 1.214 209 I CB 1.409 39.563 38.000 0.257 0.000 1.365 209 I HN -0.378 nan 8.210 nan 0.000 0.469 210 D N 5.635 126.126 120.400 0.152 0.000 2.352 210 D HA 0.228 4.868 4.640 -0.000 0.000 0.245 210 D C -0.267 176.144 176.300 0.184 0.000 1.224 210 D CA 0.030 54.112 54.000 0.137 0.000 0.879 210 D CB 1.332 42.199 40.800 0.112 0.000 1.057 210 D HN 0.057 nan 8.370 nan 0.000 0.491 211 V N 1.984 122.010 119.914 0.186 0.000 2.539 211 V HA 0.624 4.744 4.120 -0.000 0.000 0.292 211 V C 0.545 176.734 176.094 0.158 0.000 1.045 211 V CA -0.509 61.926 62.300 0.226 0.000 0.945 211 V CB 1.441 33.418 31.823 0.256 0.000 0.993 211 V HN 0.663 nan 8.190 nan 0.000 0.464 212 S N 2.267 118.062 115.700 0.158 0.000 2.615 212 S HA 0.768 5.238 4.470 -0.000 0.000 0.269 212 S C -0.836 173.857 174.600 0.154 0.000 1.161 212 S CA -0.886 57.398 58.200 0.141 0.000 0.817 212 S CB 1.892 65.177 63.200 0.141 0.000 1.131 212 S HN 0.642 nan 8.310 nan 0.000 0.467 213 S N 0.271 116.072 115.700 0.168 0.000 2.648 213 S HA 0.867 5.337 4.470 -0.000 0.000 0.305 213 S C -0.914 173.831 174.600 0.243 0.000 1.094 213 S CA -0.784 57.559 58.200 0.238 0.000 0.983 213 S CB 1.405 64.753 63.200 0.246 0.000 1.101 213 S HN 0.890 nan 8.310 nan 0.000 0.514 214 I N 1.026 121.741 120.570 0.242 0.000 2.743 214 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 214 I C -1.699 174.298 176.117 -0.200 0.000 1.343 214 I CA -0.953 60.391 61.300 0.074 0.000 1.038 214 I CB 1.147 39.207 38.000 0.100 0.000 1.311 214 I HN 0.630 nan 8.210 nan 0.000 0.426 215 I N 7.456 127.852 120.570 -0.291 0.000 2.496 215 I HA 0.072 4.241 4.170 -0.000 0.000 0.285 215 I C 1.370 177.272 176.117 -0.358 0.000 1.080 215 I CA -0.083 60.926 61.300 -0.486 0.000 1.404 215 I CB 1.514 39.325 38.000 -0.315 0.000 1.403 215 I HN 0.544 nan 8.210 nan 0.000 0.539 216 V N 6.208 125.835 119.914 -0.478 0.000 2.317 216 V HA -0.314 3.805 4.120 -0.000 0.000 0.251 216 V C 2.129 178.037 176.094 -0.311 0.000 1.065 216 V CA 2.832 64.843 62.300 -0.482 0.000 1.049 216 V CB -0.527 30.749 31.823 -0.912 0.000 0.651 216 V HN 1.034 nan 8.190 nan 0.000 0.450 217 D N -0.625 119.621 120.400 -0.256 0.000 2.097 217 D HA -0.251 4.389 4.640 -0.000 0.000 0.197 217 D C 2.069 178.303 176.300 -0.109 0.000 0.984 217 D CA 1.942 55.846 54.000 -0.159 0.000 0.826 217 D CB -1.224 39.500 40.800 -0.127 0.000 0.973 217 D HN 0.648 nan 8.370 nan 0.000 0.460 218 N N 0.935 119.575 118.700 -0.100 0.000 2.244 218 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 218 N C 1.907 177.412 175.510 -0.007 0.000 1.016 218 N CA 1.268 54.292 53.050 -0.044 0.000 0.866 218 N CB -0.023 38.444 38.487 -0.034 0.000 0.980 218 N HN 0.226 nan 8.380 nan 0.000 0.430 219 A N 0.730 123.517 122.820 -0.055 0.000 1.902 219 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 219 A C 1.657 179.205 177.584 -0.060 0.000 1.181 219 A CA 0.849 52.853 52.037 -0.056 0.000 0.623 219 A CB -0.579 18.297 19.000 -0.206 0.000 0.818 219 A HN 0.352 nan 8.150 nan 0.000 0.443 223 A N 0.244 123.226 122.820 0.271 0.000 1.940 223 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 223 A C 1.859 179.472 177.584 0.049 0.000 1.176 223 A CA 2.062 54.210 52.037 0.185 0.000 0.631 223 A CB -0.570 18.432 19.000 0.004 0.000 0.814 223 A HN 0.198 nan 8.150 nan 0.000 0.446 224 V N -1.256 118.669 119.914 0.019 0.000 2.649 224 V HA -0.012 4.108 4.120 -0.000 0.000 0.248 224 V C 2.748 178.839 176.094 -0.004 0.000 1.054 224 V CA 1.691 63.984 62.300 -0.011 0.000 1.073 224 V CB -0.183 31.629 31.823 -0.018 0.000 0.699 224 V HN 0.619 nan 8.190 nan 0.000 0.463 225 A N -0.933 121.892 122.820 0.009 0.000 1.973 225 A HA 0.169 4.489 4.320 -0.000 0.000 0.210 225 A C 1.272 178.859 177.584 0.004 0.000 1.200 225 A CA 0.482 52.523 52.037 0.005 0.000 0.707 225 A CB 0.213 19.216 19.000 0.006 0.000 0.862 225 A HN 0.425 nan 8.150 nan 0.000 0.461 226 K N -0.444 119.955 120.400 -0.001 0.000 3.050 226 K HA 0.246 4.565 4.320 -0.000 0.000 0.185 226 K C -2.598 173.962 176.600 -0.067 0.000 1.147 226 K CA -1.191 55.085 56.287 -0.020 0.000 0.916 226 K CB 1.784 34.262 32.500 -0.037 0.000 1.119 226 K HN 0.078 nan 8.250 nan 0.000 0.605 227 P HA -0.054 nan 4.420 nan 0.000 0.225 227 P C 0.507 177.746 177.300 -0.101 0.000 1.156 227 P CA 0.862 63.936 63.100 -0.044 0.000 0.787 227 P CB 0.180 31.802 31.700 -0.130 0.000 0.802 228 H N -0.069 118.987 119.070 -0.024 0.000 2.545 228 H HA -0.081 4.475 4.556 -0.000 0.000 0.282 228 H C 2.079 177.360 175.328 -0.079 0.000 1.020 228 H CA 0.967 57.004 56.048 -0.018 0.000 1.243 228 H CB -0.309 29.445 29.762 -0.013 0.000 1.377 228 H HN 0.328 nan 8.280 nan 0.000 0.581 229 Q N 0.296 120.004 119.800 -0.153 0.000 2.435 229 Q HA -0.027 4.312 4.340 -0.000 0.000 0.207 229 Q C -0.421 175.373 176.000 -0.343 0.000 0.956 229 Q CA 0.377 56.001 55.803 -0.298 0.000 0.917 229 Q CB 0.200 28.646 28.738 -0.487 0.000 0.997 229 Q HN 0.343 nan 8.270 nan 0.000 0.497 230 F N 0.486 120.467 119.950 0.052 0.000 2.425 230 F HA 0.287 4.813 4.527 -0.000 0.000 0.331 230 F C 0.826 176.666 175.800 0.067 0.000 1.085 230 F CA -0.994 57.035 58.000 0.048 0.000 1.028 230 F CB 1.591 40.606 39.000 0.024 0.000 1.177 230 F HN -0.067 nan 8.300 nan 0.000 0.487 231 D N 0.635 121.206 120.400 0.286 0.000 3.203 231 D HA 0.157 4.797 4.640 -0.000 0.000 0.249 231 D C -0.684 175.720 176.300 0.174 0.000 1.522 231 D CA 0.803 54.922 54.000 0.198 0.000 1.248 231 D CB 0.678 41.577 40.800 0.164 0.000 1.126 231 D HN 0.132 nan 8.370 nan 0.000 0.326 232 V N 2.352 122.353 119.914 0.145 0.000 2.604 232 V HA 0.447 4.567 4.120 -0.000 0.000 0.305 232 V C -0.391 175.729 176.094 0.043 0.000 1.043 232 V CA -0.713 61.639 62.300 0.088 0.000 0.888 232 V CB 2.143 34.009 31.823 0.071 0.000 0.995 232 V HN 0.169 nan 8.190 nan 0.000 0.429 233 L N 5.105 126.328 121.223 0.001 0.000 2.333 233 L HA 0.675 5.015 4.340 -0.000 0.000 0.280 233 L C -0.838 176.020 176.870 -0.020 0.000 1.004 233 L CA -0.839 53.980 54.840 -0.035 0.000 0.820 233 L CB 2.026 44.017 42.059 -0.114 0.000 1.247 233 L HN 0.354 nan 8.230 nan 0.000 0.416 234 V N 1.318 121.240 119.914 0.014 0.000 2.417 234 V HA 0.712 4.832 4.120 -0.000 0.000 0.291 234 V C 0.225 176.457 176.094 0.231 0.000 1.024 234 V CA -0.426 61.918 62.300 0.073 0.000 0.861 234 V CB 1.519 33.347 31.823 0.008 0.000 0.985 234 V HN 0.931 nan 8.190 nan 0.000 0.436 235 T N 2.994 117.666 114.554 0.197 0.000 2.883 235 T HA 0.698 5.048 4.350 -0.000 0.000 0.301 235 T C -3.186 171.432 174.700 -0.137 0.000 1.158 235 T CA -2.167 59.969 62.100 0.060 0.000 1.007 235 T CB 2.682 71.553 68.868 0.005 0.000 1.186 235 T HN 0.376 nan 8.240 nan 0.000 0.499 236 P HA 0.266 nan 4.420 nan 0.000 0.274 236 P C 0.404 177.400 177.300 -0.506 0.000 1.256 236 P CA -0.378 62.372 63.100 -0.584 0.000 0.795 236 P CB 0.286 31.467 31.700 -0.865 0.000 1.038 240 G N -0.180 108.588 108.800 -0.052 0.000 2.430 240 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.216 240 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.216 240 G C 1.533 176.404 174.900 -0.048 0.000 1.146 240 G CA 1.665 46.723 45.100 -0.069 0.000 0.793 240 G HN 0.310 nan 8.290 nan 0.000 0.537 241 T N 1.253 115.771 114.554 -0.059 0.000 2.821 241 T HA 0.012 4.362 4.350 -0.000 0.000 0.267 241 T C 2.328 177.033 174.700 0.008 0.000 1.046 241 T CA 0.663 62.758 62.100 -0.009 0.000 1.139 241 T CB -0.075 68.815 68.868 0.036 0.000 0.871 241 T HN 0.220 nan 8.240 nan 0.000 0.454 242 I N 0.479 121.055 120.570 0.010 0.000 2.206 242 I HA -0.055 4.114 4.170 -0.000 0.000 0.239 242 I C 2.251 178.336 176.117 -0.052 0.000 1.078 242 I CA 1.099 62.397 61.300 -0.004 0.000 1.367 242 I CB -0.344 37.663 38.000 0.012 0.000 1.078 242 I HN 0.170 nan 8.210 nan 0.000 0.413 243 L N 0.642 121.822 121.223 -0.071 0.000 2.131 243 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 243 L C 2.680 179.432 176.870 -0.197 0.000 1.092 243 L CA 1.412 56.167 54.840 -0.142 0.000 0.759 243 L CB -1.212 40.756 42.059 -0.152 0.000 0.903 243 L HN 0.347 nan 8.230 nan 0.000 0.435 244 G N 0.324 109.071 108.800 -0.089 0.000 2.491 244 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.218 244 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.218 244 G C 1.383 176.204 174.900 -0.132 0.000 1.180 244 G CA 0.900 45.994 45.100 -0.009 0.000 0.774 244 G HN 0.328 nan 8.290 nan 0.000 0.562 245 N N 0.574 119.249 118.700 -0.041 0.000 2.244 245 N HA -0.024 4.716 4.740 -0.000 0.000 0.183 245 N C 2.273 177.718 175.510 -0.109 0.000 1.016 245 N CA 0.663 53.710 53.050 -0.005 0.000 0.866 245 N CB -0.179 38.352 38.487 0.073 0.000 0.980 245 N HN 0.372 nan 8.380 nan 0.000 0.430 246 I N 0.687 121.157 120.570 -0.167 0.000 2.163 246 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 246 I C 2.439 178.378 176.117 -0.296 0.000 1.085 246 I CA 1.434 62.623 61.300 -0.185 0.000 1.347 246 I CB -0.678 37.219 38.000 -0.170 0.000 1.044 246 I HN 0.149 nan 8.210 nan 0.000 0.408 247 G N 0.309 108.755 108.800 -0.589 0.000 2.418 247 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.217 247 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.217 247 G C 1.867 176.377 174.900 -0.649 0.000 1.158 247 G CA 0.820 45.341 45.100 -0.965 0.000 0.771 247 G HN 0.501 nan 8.290 nan 0.000 0.545 248 A N 1.301 123.871 122.820 -0.417 0.000 1.883 248 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 248 A C 2.840 180.443 177.584 0.032 0.000 1.186 248 A CA 2.544 54.647 52.037 0.111 0.000 0.624 248 A CB -0.909 18.212 19.000 0.203 0.000 0.822 248 A HN 0.822 nan 8.150 nan 0.000 0.444 249 A N -0.365 122.430 122.820 -0.041 0.000 1.877 249 A HA -0.035 4.284 4.320 -0.000 0.000 0.216 249 A C 2.133 179.697 177.584 -0.032 0.000 1.186 249 A CA 1.439 53.455 52.037 -0.034 0.000 0.620 249 A CB -0.705 18.266 19.000 -0.047 0.000 0.822 249 A HN 0.478 nan 8.150 nan 0.000 0.443 250 L N -0.419 120.766 121.223 -0.063 0.000 2.197 250 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 250 L C 2.280 179.146 176.870 -0.006 0.000 1.095 250 L CA 1.813 56.624 54.840 -0.049 0.000 0.764 250 L CB -0.500 41.507 42.059 -0.086 0.000 0.897 250 L HN 0.749 nan 8.230 nan 0.000 0.436 251 I N -5.551 115.036 120.570 0.029 0.000 4.018 251 I HA 0.415 4.585 4.170 -0.000 0.000 0.337 251 I C 1.316 177.460 176.117 0.045 0.000 1.327 251 I CA 0.617 61.954 61.300 0.061 0.000 1.100 251 I CB 0.695 38.771 38.000 0.126 0.000 1.025 251 I HN 0.103 nan 8.210 nan 0.000 0.396 252 G N 0.652 109.469 108.800 0.027 0.000 3.514 252 G HA2 0.253 4.213 3.960 -0.000 0.000 0.197 252 G HA3 0.253 4.213 3.960 -0.000 0.000 0.197 252 G C 0.414 175.313 174.900 -0.002 0.000 1.098 252 G CA -0.135 44.970 45.100 0.008 0.000 0.884 252 G HN 1.159 nan 8.290 nan 0.000 0.433 253 G N -0.734 108.077 108.800 0.018 0.000 2.356 253 G HA2 0.498 4.458 3.960 -0.000 0.000 0.300 253 G HA3 0.498 4.458 3.960 -0.000 0.000 0.300 253 G C -2.549 172.376 174.900 0.041 0.000 1.331 253 G CA 0.369 45.473 45.100 0.006 0.000 0.905 253 G HN 0.217 nan 8.290 nan 0.000 0.587 254 P HA 0.103 nan 4.420 nan 0.000 0.230 254 P C 1.616 178.947 177.300 0.051 0.000 1.158 254 P CA 1.512 64.668 63.100 0.092 0.000 0.769 254 P CB 0.158 31.913 31.700 0.091 0.000 0.807 255 G N -1.049 107.753 108.800 0.004 0.000 2.985 255 G HA2 0.019 3.979 3.960 -0.000 0.000 0.209 255 G HA3 0.019 3.979 3.960 -0.000 0.000 0.209 255 G C 0.924 175.808 174.900 -0.027 0.000 1.165 255 G CA 0.066 45.151 45.100 -0.026 0.000 0.776 255 G HN 0.256 nan 8.290 nan 0.000 0.541 256 L N 0.471 121.692 121.223 -0.004 0.000 2.766 256 L HA 0.306 4.646 4.340 -0.000 0.000 0.242 256 L C -0.263 176.609 176.870 0.003 0.000 1.136 256 L CA -0.091 54.745 54.840 -0.007 0.000 0.933 256 L CB 1.068 43.127 42.059 -0.000 0.000 1.241 256 L HN -0.140 nan 8.230 nan 0.000 0.522 257 V N 1.149 121.063 119.914 0.000 0.000 2.347 257 V HA 0.559 4.679 4.120 -0.000 0.000 0.280 257 V C 0.586 176.628 176.094 -0.087 0.000 1.021 257 V CA -0.674 61.587 62.300 -0.064 0.000 0.847 257 V CB 1.261 33.047 31.823 -0.063 0.000 0.990 257 V HN 0.216 nan 8.190 nan 0.000 0.444 258 A N 4.022 126.785 122.820 -0.094 0.000 2.340 258 A HA 0.865 5.185 4.320 -0.000 0.000 0.268 258 A C 0.523 178.050 177.584 -0.095 0.000 1.100 258 A CA 0.304 52.309 52.037 -0.052 0.000 0.803 258 A CB 0.818 19.819 19.000 0.001 0.000 1.043 258 A HN 1.138 nan 8.150 nan 0.000 0.488 259 G N -1.126 107.649 108.800 -0.042 0.000 2.690 259 G HA2 0.810 4.770 3.960 -0.000 0.000 0.293 259 G HA3 0.810 4.770 3.960 -0.000 0.000 0.293 259 G C -0.969 173.914 174.900 -0.028 0.000 1.399 259 G CA 0.074 45.133 45.100 -0.070 0.000 0.890 259 G HN 1.838 nan 8.290 nan 0.000 0.485 260 A N 0.686 123.425 122.820 -0.135 0.000 2.589 260 A HA 0.790 5.110 4.320 -0.000 0.000 0.296 260 A C -1.528 175.692 177.584 -0.606 0.000 1.062 260 A CA -0.842 50.936 52.037 -0.432 0.000 0.686 260 A CB 1.868 20.653 19.000 -0.358 0.000 1.282 260 A HN 0.529 nan 8.150 nan 0.000 0.404 261 N N 0.269 118.410 118.700 -0.932 0.000 2.314 261 N HA 0.752 5.492 4.740 -0.000 0.000 0.294 261 N C -1.702 173.194 175.510 -1.023 0.000 1.029 261 N CA -0.042 52.564 53.050 -0.740 0.000 0.845 261 N CB 1.120 39.331 38.487 -0.461 0.000 1.321 261 N HN 0.464 nan 8.380 nan 0.000 0.481 262 F N 0.004 119.674 119.950 -0.467 0.000 2.507 262 F HA 0.684 5.211 4.527 -0.000 0.000 0.325 262 F C 1.110 176.583 175.800 -0.546 0.000 1.116 262 F CA -0.680 57.070 58.000 -0.417 0.000 0.930 262 F CB 2.066 40.918 39.000 -0.247 0.000 1.146 262 F HN 0.410 nan 8.300 nan 0.000 0.447 263 G N 1.554 110.289 108.800 -0.108 0.000 3.016 263 G HA2 0.372 4.332 3.960 -0.000 0.000 0.270 263 G HA3 0.372 4.332 3.960 -0.000 0.000 0.270 263 G C 0.347 175.301 174.900 0.089 0.000 1.352 263 G CA -0.787 44.280 45.100 -0.055 0.000 1.060 263 G HN 0.668 nan 8.290 nan 0.000 0.538 264 R N -1.124 119.475 120.500 0.165 0.000 2.073 264 R HA -0.017 4.323 4.340 -0.000 0.000 0.229 264 R C 1.120 177.414 176.300 -0.010 0.000 1.120 264 R CA 2.118 58.294 56.100 0.125 0.000 0.967 264 R CB -0.055 30.316 30.300 0.118 0.000 0.862 264 R HN 0.457 nan 8.270 nan 0.000 0.436 265 D N -1.283 118.977 120.400 -0.234 0.000 2.379 265 D HA 0.037 4.677 4.640 -0.000 0.000 0.218 265 D C -0.058 176.007 176.300 -0.391 0.000 1.006 265 D CA 0.685 54.419 54.000 -0.443 0.000 0.893 265 D CB 0.256 40.538 40.800 -0.864 0.000 1.019 265 D HN 0.197 nan 8.370 nan 0.000 0.503 266 Y N 0.133 120.486 120.300 0.088 0.000 2.602 266 Y HA 0.666 5.216 4.550 -0.000 0.000 0.330 266 Y C -0.009 175.885 175.900 -0.011 0.000 1.114 266 Y CA -1.528 56.600 58.100 0.047 0.000 1.182 266 Y CB 1.690 40.155 38.460 0.008 0.000 1.305 266 Y HN -0.231 nan 8.280 nan 0.000 0.502 267 A N 0.749 123.612 122.820 0.072 0.000 2.465 267 A HA 0.692 5.012 4.320 -0.000 0.000 0.292 267 A C -1.999 175.350 177.584 -0.392 0.000 1.041 267 A CA -0.570 51.272 52.037 -0.325 0.000 0.718 267 A CB 0.971 19.721 19.000 -0.416 0.000 1.266 267 A HN 0.456 nan 8.150 nan 0.000 0.403 268 V N 2.609 122.160 119.914 -0.604 0.000 2.487 268 V HA 0.547 4.666 4.120 -0.000 0.000 0.298 268 V C -1.103 174.605 176.094 -0.644 0.000 1.028 268 V CA -0.326 61.721 62.300 -0.421 0.000 0.860 268 V CB 1.298 32.972 31.823 -0.248 0.000 0.991 268 V HN 0.724 nan 8.190 nan 0.000 0.427 269 F N 3.956 123.764 119.950 -0.238 0.000 2.415 269 F HA 0.650 5.177 4.527 -0.000 0.000 0.348 269 F C 0.536 176.223 175.800 -0.187 0.000 1.119 269 F CA -0.302 57.564 58.000 -0.222 0.000 1.069 269 F CB 1.415 40.320 39.000 -0.159 0.000 1.124 269 F HN 0.653 nan 8.300 nan 0.000 0.472 270 E N 3.386 123.555 120.200 -0.051 0.000 2.446 270 E HA 0.580 4.929 4.350 -0.000 0.000 0.276 270 E C -3.201 173.358 176.600 -0.069 0.000 0.969 270 E CA -2.861 53.486 56.400 -0.089 0.000 0.800 270 E CB 2.074 31.689 29.700 -0.143 0.000 1.341 270 E HN 0.104 nan 8.360 nan 0.000 0.460 271 P HA 0.071 nan 4.420 nan 0.000 0.266 271 P C 0.533 177.793 177.300 -0.067 0.000 1.195 271 P CA 0.347 63.414 63.100 -0.056 0.000 0.768 271 P CB 0.709 32.383 31.700 -0.043 0.000 0.838 272 G N 1.079 109.829 108.800 -0.083 0.000 2.598 272 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.215 272 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.215 272 G C 1.450 176.324 174.900 -0.043 0.000 1.131 272 G CA 0.488 45.511 45.100 -0.128 0.000 0.785 272 G HN 0.514 nan 8.290 nan 0.000 0.539 273 S N -0.560 115.155 115.700 0.026 0.000 2.499 273 S HA 0.173 4.642 4.470 -0.000 0.000 0.225 273 S C 1.162 175.773 174.600 0.018 0.000 1.050 273 S CA -0.025 58.253 58.200 0.130 0.000 0.928 273 S CB 0.014 63.352 63.200 0.231 0.000 0.803 273 S HN 0.263 nan 8.310 nan 0.000 0.506 274 R N 1.617 122.095 120.500 -0.036 0.000 3.096 274 R HA -0.083 4.257 4.340 -0.000 0.000 0.261 274 R C -1.419 174.692 176.300 -0.315 0.000 0.988 274 R CA 0.470 56.487 56.100 -0.138 0.000 0.661 274 R CB -2.224 27.990 30.300 -0.144 0.000 1.274 274 R HN 0.498 nan 8.270 nan 0.000 0.416 275 H N -1.181 117.897 119.070 0.015 0.000 2.717 275 H HA 0.291 4.847 4.556 -0.000 0.000 0.366 275 H C 0.869 176.207 175.328 0.016 0.000 1.132 275 H CA -0.348 55.713 56.048 0.022 0.000 1.180 275 H CB 1.864 31.638 29.762 0.019 0.000 1.678 275 H HN -0.019 nan 8.280 nan 0.000 0.537 276 V N 0.962 120.971 119.914 0.158 0.000 2.878 276 V HA 0.050 4.170 4.120 -0.000 0.000 0.250 276 V C 1.625 177.763 176.094 0.074 0.000 1.075 276 V CA 1.042 63.405 62.300 0.105 0.000 1.096 276 V CB -0.427 31.489 31.823 0.155 0.000 0.724 276 V HN 1.129 nan 8.190 nan 0.000 0.467 277 G N 0.614 109.462 108.800 0.080 0.000 2.249 277 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.273 277 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.273 277 G C 0.722 175.633 174.900 0.018 0.000 1.036 277 G CA 0.710 45.830 45.100 0.034 0.000 0.824 277 G HN 0.405 nan 8.290 nan 0.000 0.504 278 L N 0.267 121.507 121.223 0.028 0.000 2.051 278 L HA -0.204 4.136 4.340 -0.000 0.000 0.214 278 L C 3.013 179.871 176.870 -0.021 0.000 1.076 278 L CA 2.522 57.355 54.840 -0.010 0.000 0.758 278 L CB -0.396 41.638 42.059 -0.043 0.000 0.890 278 L HN 0.683 nan 8.230 nan 0.000 0.433 279 D N 0.824 121.217 120.400 -0.011 0.000 2.178 279 D HA -0.226 4.414 4.640 -0.000 0.000 0.201 279 D C 1.477 177.766 176.300 -0.018 0.000 0.980 279 D CA 1.490 55.480 54.000 -0.016 0.000 0.842 279 D CB -0.364 40.429 40.800 -0.012 0.000 0.948 279 D HN 0.633 nan 8.370 nan 0.000 0.472 280 I N -2.553 118.006 120.570 -0.017 0.000 3.805 280 I HA 0.286 4.456 4.170 -0.000 0.000 0.337 280 I C 0.266 176.372 176.117 -0.018 0.000 1.539 280 I CA -0.954 60.335 61.300 -0.019 0.000 1.176 280 I CB -0.116 37.871 38.000 -0.021 0.000 1.248 280 I HN -0.281 nan 8.210 nan 0.000 0.437 281 K N 2.191 122.580 120.400 -0.019 0.000 2.379 281 K HA 0.313 4.632 4.320 -0.000 0.000 0.284 281 K C 1.206 177.795 176.600 -0.018 0.000 1.044 281 K CA 1.055 57.330 56.287 -0.019 0.000 0.974 281 K CB 0.421 32.908 32.500 -0.021 0.000 0.962 281 K HN 0.596 nan 8.250 nan 0.000 0.474 282 G N 3.256 112.046 108.800 -0.017 0.000 2.179 282 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 282 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 282 G C 0.595 175.488 174.900 -0.011 0.000 0.977 282 G CA 0.494 45.586 45.100 -0.014 0.000 0.641 282 G HN 0.743 nan 8.290 nan 0.000 0.533 283 Q N -0.477 119.316 119.800 -0.012 0.000 2.424 283 Q HA 0.132 4.472 4.340 -0.000 0.000 0.204 283 Q C 1.485 177.481 176.000 -0.007 0.000 0.933 283 Q CA 0.320 56.117 55.803 -0.010 0.000 0.929 283 Q CB 0.164 28.895 28.738 -0.013 0.000 1.037 283 Q HN 0.473 nan 8.270 nan 0.000 0.511 284 N N 0.269 118.964 118.700 -0.008 0.000 2.725 284 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 284 N C 0.351 175.860 175.510 -0.002 0.000 1.103 284 N CA 0.895 53.944 53.050 -0.002 0.000 0.707 284 N CB -1.169 37.322 38.487 0.006 0.000 1.043 284 N HN 0.322 nan 8.380 nan 0.000 0.553 285 V N -3.114 116.793 119.914 -0.012 0.000 3.565 285 V HA 0.604 4.723 4.120 -0.000 0.000 0.260 285 V C 1.223 177.295 176.094 -0.035 0.000 1.231 285 V CA 0.750 63.038 62.300 -0.019 0.000 1.100 285 V CB 0.078 31.887 31.823 -0.022 0.000 0.807 285 V HN 0.474 nan 8.190 nan 0.000 0.454 286 A N 2.200 125.000 122.820 -0.034 0.000 2.448 286 A HA 0.355 4.675 4.320 -0.000 0.000 0.239 286 A C 0.290 177.832 177.584 -0.070 0.000 1.080 286 A CA 0.422 52.431 52.037 -0.047 0.000 0.779 286 A CB -0.173 18.806 19.000 -0.036 0.000 1.026 286 A HN 0.627 nan 8.150 nan 0.000 0.499 287 N N 0.535 119.178 118.700 -0.095 0.000 2.424 287 N HA 0.467 5.206 4.740 -0.000 0.000 0.271 287 N C -2.469 172.989 175.510 -0.088 0.000 0.985 287 N CA -2.264 50.691 53.050 -0.157 0.000 0.921 287 N CB 1.707 40.072 38.487 -0.204 0.000 1.149 287 N HN 0.180 nan 8.380 nan 0.000 0.492 288 P HA 0.194 nan 4.420 nan 0.000 0.267 288 P C 0.741 178.085 177.300 0.072 0.000 1.289 288 P CA 0.110 63.233 63.100 0.037 0.000 0.866 288 P CB 0.413 32.174 31.700 0.101 0.000 1.309 289 T N -0.051 114.543 114.554 0.066 0.000 2.653 289 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 289 T C 1.289 176.012 174.700 0.038 0.000 1.035 289 T CA 1.569 63.725 62.100 0.094 0.000 1.154 289 T CB -0.819 68.058 68.868 0.015 0.000 0.862 289 T HN 0.216 nan 8.240 nan 0.000 0.441 293 L N 1.727 122.984 121.223 0.056 0.000 2.083 293 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 293 L C 2.568 179.471 176.870 0.054 0.000 1.083 293 L CA 2.414 57.300 54.840 0.076 0.000 0.752 293 L CB -0.485 41.622 42.059 0.080 0.000 0.899 293 L HN 0.450 nan 8.230 nan 0.000 0.433 294 S N -1.539 114.180 115.700 0.031 0.000 2.428 294 S HA -0.143 4.327 4.470 -0.000 0.000 0.230 294 S C 2.100 176.688 174.600 -0.021 0.000 1.014 294 S CA 0.941 59.168 58.200 0.044 0.000 0.957 294 S CB -0.215 63.019 63.200 0.056 0.000 0.784 294 S HN 0.462 nan 8.310 nan 0.000 0.499 295 S N 2.623 118.303 115.700 -0.033 0.000 2.382 295 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 295 S C 2.178 176.781 174.600 0.005 0.000 1.027 295 S CA 2.009 60.176 58.200 -0.055 0.000 0.991 295 S CB -1.337 61.808 63.200 -0.091 0.000 0.823 295 S HN 0.799 nan 8.310 nan 0.000 0.469 296 T N 0.532 115.118 114.554 0.052 0.000 2.821 296 T HA 0.112 4.462 4.350 -0.000 0.000 0.267 296 T C 1.207 175.901 174.700 -0.009 0.000 1.046 296 T CA 0.486 62.628 62.100 0.069 0.000 1.139 296 T CB -0.806 68.121 68.868 0.098 0.000 0.871 296 T HN 0.387 nan 8.240 nan 0.000 0.454 300 N N 0.590 119.306 118.700 0.027 0.000 2.133 300 N HA -0.260 4.479 4.740 -0.000 0.000 0.193 300 N C 1.475 177.051 175.510 0.111 0.000 1.012 300 N CA 2.480 55.578 53.050 0.079 0.000 0.871 300 N CB -0.255 38.306 38.487 0.123 0.000 1.011 300 N HN 0.444 nan 8.380 nan 0.000 0.435 301 H N 1.121 120.216 119.070 0.041 0.000 2.256 301 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 301 H C 1.199 176.549 175.328 0.037 0.000 1.071 301 H CA 1.464 57.589 56.048 0.129 0.000 1.280 301 H CB -0.304 29.639 29.762 0.301 0.000 1.370 301 H HN 0.079 nan 8.280 nan 0.000 0.490 302 L N -0.744 120.452 121.223 -0.044 0.000 2.747 302 L HA 0.352 4.692 4.340 -0.000 0.000 0.248 302 L C 1.681 178.471 176.870 -0.134 0.000 1.191 302 L CA 0.744 55.435 54.840 -0.248 0.000 1.003 302 L CB -0.956 40.670 42.059 -0.723 0.000 1.235 302 L HN 0.560 nan 8.230 nan 0.000 0.426 303 G N -1.237 107.540 108.800 -0.039 0.000 2.234 303 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 303 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 303 G C 0.828 175.768 174.900 0.068 0.000 0.987 303 G CA 0.623 45.741 45.100 0.029 0.000 0.625 303 G HN 0.419 nan 8.290 nan 0.000 0.532 304 L N 0.378 121.645 121.223 0.073 0.000 1.886 304 L HA -0.089 4.251 4.340 -0.000 0.000 0.226 304 L C 2.348 179.288 176.870 0.118 0.000 1.091 304 L CA 2.810 57.737 54.840 0.145 0.000 0.799 304 L CB -0.719 41.420 42.059 0.133 0.000 0.889 304 L HN 0.887 nan 8.230 nan 0.000 0.429 305 N N -1.507 117.259 118.700 0.111 0.000 2.946 305 N HA -0.300 4.440 4.740 -0.000 0.000 0.223 305 N C 0.690 176.225 175.510 0.041 0.000 0.850 305 N CA 1.818 54.911 53.050 0.072 0.000 1.057 305 N CB -1.401 37.117 38.487 0.053 0.000 1.020 305 N HN 0.586 nan 8.380 nan 0.000 0.616 306 E N -0.436 119.770 120.200 0.009 0.000 2.028 306 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 306 E C 1.527 178.068 176.600 -0.097 0.000 0.988 306 E CA 1.898 58.244 56.400 -0.090 0.000 0.799 306 E CB -0.547 29.033 29.700 -0.201 0.000 0.755 306 E HN 0.636 nan 8.360 nan 0.000 0.447 307 Y N 1.013 121.283 120.300 -0.050 0.000 2.165 307 Y HA -0.250 4.299 4.550 -0.000 0.000 0.286 307 Y C 2.469 178.347 175.900 -0.038 0.000 1.155 307 Y CA 1.098 59.156 58.100 -0.069 0.000 1.164 307 Y CB -0.538 37.838 38.460 -0.140 0.000 0.978 307 Y HN 0.090 nan 8.280 nan 0.000 0.513 308 A N -0.392 122.515 122.820 0.144 0.000 1.845 308 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 308 A C 2.282 179.909 177.584 0.071 0.000 1.195 308 A CA 2.308 54.406 52.037 0.100 0.000 0.616 308 A CB -1.379 17.668 19.000 0.078 0.000 0.832 308 A HN 0.400 nan 8.150 nan 0.000 0.443 309 T N -0.716 113.863 114.554 0.042 0.000 2.685 309 T HA -0.209 4.140 4.350 -0.000 0.000 0.268 309 T C 2.012 176.721 174.700 0.014 0.000 1.034 309 T CA 1.814 63.923 62.100 0.016 0.000 1.149 309 T CB -0.258 68.608 68.868 -0.003 0.000 0.860 309 T HN 0.504 nan 8.240 nan 0.000 0.449 310 R N 0.558 121.068 120.500 0.016 0.000 2.126 310 R HA -0.013 4.327 4.340 -0.000 0.000 0.224 310 R C 2.561 178.889 176.300 0.048 0.000 1.128 310 R CA 1.841 57.951 56.100 0.017 0.000 0.895 310 R CB -0.558 29.743 30.300 0.003 0.000 0.817 310 R HN 0.535 nan 8.270 nan 0.000 0.435 311 I N 0.341 120.960 120.570 0.082 0.000 3.010 311 I HA -0.146 4.024 4.170 -0.000 0.000 0.271 311 I C 1.827 178.007 176.117 0.105 0.000 1.293 311 I CA 1.767 63.125 61.300 0.096 0.000 1.452 311 I CB -0.160 37.924 38.000 0.140 0.000 1.082 311 I HN 0.269 nan 8.210 nan 0.000 0.484 312 S N 1.381 117.144 115.700 0.106 0.000 2.371 312 S HA -0.073 4.397 4.470 -0.000 0.000 0.221 312 S C 1.973 176.675 174.600 0.170 0.000 1.036 312 S CA 0.464 58.756 58.200 0.154 0.000 0.965 312 S CB -0.348 62.916 63.200 0.107 0.000 0.845 312 S HN 0.519 nan 8.310 nan 0.000 0.475 313 K N 1.572 122.014 120.400 0.070 0.000 2.113 313 K HA -0.047 4.272 4.320 -0.000 0.000 0.208 313 K C 2.493 179.147 176.600 0.090 0.000 1.047 313 K CA 1.253 57.577 56.287 0.061 0.000 0.928 313 K CB -0.645 31.865 32.500 0.018 0.000 0.716 313 K HN 0.529 nan 8.250 nan 0.000 0.446 314 A N 1.170 124.028 122.820 0.063 0.000 1.849 314 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 314 A C 2.348 179.940 177.584 0.014 0.000 1.202 314 A CA 2.141 54.192 52.037 0.024 0.000 0.629 314 A CB -1.083 17.919 19.000 0.003 0.000 0.834 314 A HN 0.234 nan 8.150 nan 0.000 0.447 315 V N -0.760 119.176 119.914 0.036 0.000 2.407 315 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 315 V C 2.192 178.338 176.094 0.085 0.000 1.055 315 V CA 2.954 65.265 62.300 0.020 0.000 1.049 315 V CB -1.098 30.764 31.823 0.064 0.000 0.662 315 V HN 0.697 nan 8.190 nan 0.000 0.455 316 H N 0.458 119.565 119.070 0.061 0.000 2.319 316 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 316 H C 2.355 177.721 175.328 0.063 0.000 1.092 316 H CA 2.578 58.668 56.048 0.069 0.000 1.302 316 H CB -0.093 29.702 29.762 0.055 0.000 1.373 316 H HN 0.666 nan 8.280 nan 0.000 0.497 317 E N -0.437 119.859 120.200 0.160 0.000 2.047 317 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 317 E C 1.922 178.566 176.600 0.072 0.000 0.987 317 E CA 1.532 57.990 56.400 0.097 0.000 0.799 317 E CB 0.053 29.792 29.700 0.065 0.000 0.752 317 E HN 0.382 nan 8.360 nan 0.000 0.449 318 T N 1.974 116.554 114.554 0.043 0.000 2.653 318 T HA -0.221 4.128 4.350 -0.000 0.000 0.268 318 T C 1.952 176.732 174.700 0.135 0.000 1.035 318 T CA 1.843 63.959 62.100 0.028 0.000 1.154 318 T CB -0.393 68.398 68.868 -0.128 0.000 0.862 318 T HN 0.479 nan 8.240 nan 0.000 0.441 319 I N -0.105 120.572 120.570 0.180 0.000 2.500 319 I HA 0.128 4.298 4.170 -0.000 0.000 0.252 319 I C 2.563 178.743 176.117 0.105 0.000 1.142 319 I CA 1.128 62.541 61.300 0.188 0.000 1.451 319 I CB -0.437 37.657 38.000 0.157 0.000 1.093 319 I HN 0.148 nan 8.210 nan 0.000 0.430 320 A N 0.973 123.847 122.820 0.089 0.000 1.933 320 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 320 A C 1.604 179.232 177.584 0.073 0.000 1.175 320 A CA 1.069 53.152 52.037 0.076 0.000 0.628 320 A CB -0.729 18.321 19.000 0.083 0.000 0.814 320 A HN 0.630 nan 8.150 nan 0.000 0.444 321 E N 0.724 120.972 120.200 0.080 0.000 1.842 321 E HA 0.323 4.673 4.350 -0.000 0.000 0.278 321 E C 1.399 178.053 176.600 0.089 0.000 1.171 321 E CA -0.032 56.414 56.400 0.077 0.000 1.127 321 E CB -0.546 29.198 29.700 0.074 0.000 1.100 321 E HN 0.567 nan 8.360 nan 0.000 0.456 322 G N 3.612 112.456 108.800 0.073 0.000 2.557 322 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.734 322 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.734 322 G C 0.160 175.114 174.900 0.090 0.000 1.327 322 G CA 0.264 45.405 45.100 0.067 0.000 0.910 322 G HN 0.428 nan 8.290 nan 0.000 0.553 323 K N -0.565 119.879 120.400 0.073 0.000 2.397 323 K HA 0.398 4.718 4.320 -0.000 0.000 0.265 323 K C 0.899 177.600 176.600 0.168 0.000 0.982 323 K CA 1.121 57.454 56.287 0.076 0.000 0.931 323 K CB -0.037 32.473 32.500 0.017 0.000 0.943 323 K HN 0.888 nan 8.250 nan 0.000 0.501 324 H N -3.008 116.104 119.070 0.071 0.000 3.615 324 H HA -0.172 4.384 4.556 -0.000 0.000 0.166 324 H C -0.284 175.159 175.328 0.192 0.000 0.882 324 H CA 0.689 56.800 56.048 0.104 0.000 1.228 324 H CB -0.525 29.289 29.762 0.086 0.000 0.936 324 H HN 0.650 nan 8.280 nan 0.000 0.421 325 T N -0.006 114.714 114.554 0.276 0.000 2.874 325 T HA 0.320 4.670 4.350 -0.000 0.000 0.281 325 T C 0.506 175.221 174.700 0.024 0.000 0.994 325 T CA 0.473 62.686 62.100 0.189 0.000 1.015 325 T CB 1.389 70.312 68.868 0.091 0.000 1.028 325 T HN 0.295 nan 8.240 nan 0.000 0.523 326 T N 1.546 115.967 114.554 -0.222 0.000 2.849 326 T HA 0.240 4.590 4.350 -0.000 0.000 0.284 326 T C 1.608 176.229 174.700 -0.132 0.000 1.004 326 T CA -0.452 61.530 62.100 -0.197 0.000 1.021 326 T CB 0.622 69.269 68.868 -0.367 0.000 1.013 326 T HN 0.692 nan 8.240 nan 0.000 0.527 327 R N 1.406 121.854 120.500 -0.086 0.000 2.168 327 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 327 R C 1.721 177.980 176.300 -0.067 0.000 1.123 327 R CA 2.930 58.993 56.100 -0.061 0.000 0.928 327 R CB -1.041 29.230 30.300 -0.049 0.000 0.873 327 R HN 0.939 nan 8.270 nan 0.000 0.434 328 D N -0.217 120.132 120.400 -0.084 0.000 2.309 328 D HA -0.155 4.485 4.640 -0.000 0.000 0.212 328 D C 1.938 178.194 176.300 -0.073 0.000 0.968 328 D CA 1.074 55.029 54.000 -0.075 0.000 0.882 328 D CB -0.214 40.536 40.800 -0.083 0.000 0.918 328 D HN 0.479 nan 8.370 nan 0.000 0.503 329 I N -0.071 120.445 120.570 -0.090 0.000 3.226 329 I HA 0.149 4.319 4.170 -0.000 0.000 0.277 329 I C 1.691 177.782 176.117 -0.043 0.000 1.243 329 I CA 0.768 62.025 61.300 -0.072 0.000 1.459 329 I CB 0.302 38.243 38.000 -0.099 0.000 1.093 329 I HN 0.240 nan 8.210 nan 0.000 0.453 330 G N 0.665 109.441 108.800 -0.041 0.000 2.173 330 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.142 330 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.142 330 G C 0.349 175.240 174.900 -0.015 0.000 1.019 330 G CA -0.386 44.701 45.100 -0.023 0.000 0.699 330 G HN 0.508 nan 8.290 nan 0.000 0.495 331 G N -0.332 108.456 108.800 -0.020 0.000 2.583 331 G HA2 0.674 4.634 3.960 -0.000 0.000 0.280 331 G HA3 0.674 4.634 3.960 -0.000 0.000 0.280 331 G C 0.877 175.774 174.900 -0.005 0.000 1.376 331 G CA 0.755 45.854 45.100 -0.002 0.000 1.043 331 G HN 1.198 nan 8.290 nan 0.000 0.538 332 S N -1.630 114.075 115.700 0.008 0.000 2.847 332 S HA 0.331 4.800 4.470 -0.000 0.000 0.254 332 S C 0.571 175.184 174.600 0.021 0.000 1.039 332 S CA -0.205 57.997 58.200 0.004 0.000 1.113 332 S CB 0.394 63.592 63.200 -0.003 0.000 1.092 332 S HN 0.358 nan 8.310 nan 0.000 0.620 333 S N 3.094 118.825 115.700 0.052 0.000 2.603 333 S HA 0.604 5.073 4.470 -0.000 0.000 0.268 333 S C 0.546 175.189 174.600 0.070 0.000 1.317 333 S CA -0.342 57.917 58.200 0.100 0.000 1.012 333 S CB 1.084 64.416 63.200 0.221 0.000 0.926 333 S HN 0.711 nan 8.310 nan 0.000 0.539 334 S N 0.967 116.718 115.700 0.085 0.000 2.713 334 S HA 0.280 4.750 4.470 -0.000 0.000 0.283 334 S C 1.301 175.954 174.600 0.090 0.000 1.161 334 S CA -0.531 57.705 58.200 0.059 0.000 0.999 334 S CB 0.680 63.909 63.200 0.048 0.000 1.039 334 S HN 0.610 nan 8.310 nan 0.000 0.548 335 T N 1.503 116.093 114.554 0.060 0.000 2.653 335 T HA -0.158 4.191 4.350 -0.000 0.000 0.268 335 T C 1.838 176.608 174.700 0.117 0.000 1.035 335 T CA 2.305 64.457 62.100 0.086 0.000 1.154 335 T CB -1.178 67.713 68.868 0.039 0.000 0.862 335 T HN 0.762 nan 8.240 nan 0.000 0.441 336 T N 1.878 116.477 114.554 0.075 0.000 2.635 336 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 336 T C 1.762 176.506 174.700 0.074 0.000 1.040 336 T CA 1.674 63.810 62.100 0.061 0.000 1.156 336 T CB -0.592 68.303 68.868 0.045 0.000 0.863 336 T HN 0.419 nan 8.240 nan 0.000 0.430 337 D N 0.152 120.617 120.400 0.107 0.000 2.117 337 D HA -0.031 4.609 4.640 -0.000 0.000 0.198 337 D C 1.736 178.092 176.300 0.092 0.000 0.982 337 D CA 0.667 54.741 54.000 0.123 0.000 0.828 337 D CB -0.550 40.371 40.800 0.202 0.000 0.967 337 D HN 0.357 nan 8.370 nan 0.000 0.464 338 F N 1.998 121.947 119.950 -0.002 0.000 2.102 338 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 338 F C 2.314 178.083 175.800 -0.053 0.000 1.105 338 F CA 1.456 59.435 58.000 -0.035 0.000 1.239 338 F CB -0.630 38.365 39.000 -0.008 0.000 0.991 338 F HN -0.142 nan 8.300 nan 0.000 0.474 339 T N 0.990 115.536 114.554 -0.014 0.000 2.635 339 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 339 T C 1.664 176.270 174.700 -0.157 0.000 1.040 339 T CA 1.845 63.883 62.100 -0.102 0.000 1.156 339 T CB -0.458 68.411 68.868 0.000 0.000 0.863 339 T HN 0.270 nan 8.240 nan 0.000 0.430 340 N N 0.788 119.424 118.700 -0.108 0.000 2.309 340 N HA -0.051 4.689 4.740 -0.000 0.000 0.182 340 N C 1.847 177.253 175.510 -0.173 0.000 1.018 340 N CA 0.564 53.553 53.050 -0.102 0.000 0.876 340 N CB -0.241 38.216 38.487 -0.050 0.000 0.972 340 N HN 0.350 nan 8.380 nan 0.000 0.434 341 E N 0.870 120.895 120.200 -0.292 0.000 2.152 341 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 341 E C 1.967 178.401 176.600 -0.276 0.000 0.983 341 E CA 0.299 56.487 56.400 -0.354 0.000 0.818 341 E CB 0.079 29.465 29.700 -0.523 0.000 0.758 341 E HN 0.313 nan 8.360 nan 0.000 0.467 342 I N 1.230 121.601 120.570 -0.331 0.000 2.133 342 I HA -0.258 3.912 4.170 -0.000 0.000 0.238 342 I C 2.699 178.741 176.117 -0.125 0.000 1.074 342 I CA 0.900 62.051 61.300 -0.248 0.000 1.342 342 I CB -1.454 36.375 38.000 -0.285 0.000 1.053 342 I HN 0.110 nan 8.210 nan 0.000 0.404 343 I N 0.902 121.412 120.570 -0.100 0.000 2.335 343 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 343 I C 2.218 178.310 176.117 -0.041 0.000 1.129 343 I CA 1.980 63.255 61.300 -0.041 0.000 1.402 343 I CB -1.074 36.914 38.000 -0.019 0.000 1.069 343 I HN 0.173 nan 8.210 nan 0.000 0.424 344 N N 1.621 120.280 118.700 -0.068 0.000 2.062 344 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 344 N C 1.778 177.262 175.510 -0.043 0.000 1.042 344 N CA 1.839 54.857 53.050 -0.053 0.000 0.845 344 N CB -0.251 38.194 38.487 -0.070 0.000 1.024 344 N HN 0.357 nan 8.380 nan 0.000 0.424 345 K N -0.398 119.966 120.400 -0.060 0.000 2.160 345 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 345 K C 1.683 178.269 176.600 -0.024 0.000 1.047 345 K CA 0.776 57.040 56.287 -0.040 0.000 0.930 345 K CB -0.250 32.220 32.500 -0.050 0.000 0.720 345 K HN 0.196 nan 8.250 nan 0.000 0.450 346 L N 1.132 122.340 121.223 -0.024 0.000 2.109 346 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 346 L C 2.107 178.976 176.870 -0.002 0.000 1.086 346 L CA 1.639 56.476 54.840 -0.006 0.000 0.760 346 L CB -0.600 41.462 42.059 0.005 0.000 0.910 346 L HN 0.119 nan 8.230 nan 0.000 0.437 347 S N -2.509 113.188 115.700 -0.005 0.000 2.603 347 S HA 0.013 4.483 4.470 -0.000 0.000 0.229 347 S C 0.865 175.463 174.600 -0.003 0.000 0.972 347 S CA 0.333 58.533 58.200 -0.001 0.000 0.935 347 S CB -1.123 62.076 63.200 -0.000 0.000 0.769 347 S HN 0.585 nan 8.310 nan 0.000 0.536 348 T N 0.000 114.551 114.554 -0.006 0.000 3.816 348 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 348 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 348 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 348 T HN 0.000 nan 8.240 nan 0.000 0.658