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 3ksb_1_A DATA FIRST_RESID 3 DATA SEQUENCE NIQNMSLEDI MGERFGRYSK YIIQDRALPD IRDGLKPVQR RILYSMNKDS DATA SEQUENCE NTFDKSYRKS AKSVGNIMGN FHPHGDSSIY DAMVRMSQNW KNREILVEMH DATA SEQUENCE GNNGSMDGDP PAAMRYTEAR LSEIAGYLLQ DIEKKTVPFA WNFDDTEKEP DATA SEQUENCE TVLPAAFPNL LVNGSTGISA GYATDIPPHN LAEVIDAAVY MIDHPTAKID DATA SEQUENCE KLMEFLPGPD FPTGAIIQGR DEIKKAYETG KGRVVVRSKT EIEKXXXXXX DATA SEQUENCE QIVITEIPYE INKANLVKKI DDVRVNNKVA GIAXVRDESD RDGLRIAIXX DATA SEQUENCE XKDANTELVL NYLFKYTDLQ INYNFNMVAI DNFTPRQVGI VPILSSYIAH DATA SEQUENCE RREVILARSR FDKEKAEKRL HIVEGLIRVI SILDEVIALI RASENKADAK DATA SEQUENCE ENLKVSYDFT EEQAEAIVTL QLYRLTNTDV VVLQEEEAEL REKIAMLAAI DATA SEQUENCE IGDERTMYNL MKKELREVKK KFATPRLSSL E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.508 175.510 -0.003 0.000 1.280 3 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 3 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 4 I N -0.489 120.080 120.570 -0.003 0.000 2.680 4 I HA 0.803 4.965 4.170 -0.014 0.000 0.291 4 I C -0.266 175.850 176.117 -0.002 0.000 1.244 4 I CA -0.367 60.932 61.300 -0.003 0.000 1.042 4 I CB 1.518 39.516 38.000 -0.003 0.000 1.277 4 I HN 1.032 nan 8.210 nan 0.000 0.423 5 Q N 4.627 124.426 119.800 -0.001 0.000 2.241 5 Q HA 0.492 4.824 4.340 -0.014 0.000 0.254 5 Q C -1.173 174.827 176.000 0.000 0.000 0.917 5 Q CA -0.703 55.100 55.803 -0.001 0.000 0.919 5 Q CB 1.310 30.048 28.738 -0.000 0.000 1.237 5 Q HN 0.709 nan 8.270 nan 0.000 0.434 6 N N 1.987 120.687 118.700 0.001 0.000 2.444 6 N HA 0.592 5.324 4.740 -0.014 0.000 0.262 6 N C -1.110 174.401 175.510 0.002 0.000 0.974 6 N CA -0.150 52.900 53.050 0.001 0.000 0.933 6 N CB 0.988 39.475 38.487 0.000 0.000 1.137 6 N HN 0.753 nan 8.380 nan 0.000 0.498 7 M N 0.474 120.075 119.600 0.002 0.000 2.644 7 M HA 0.343 4.815 4.480 -0.014 0.000 0.304 7 M C 0.699 177.001 176.300 0.004 0.000 1.215 7 M CA -0.820 54.483 55.300 0.004 0.000 0.871 7 M CB 1.977 34.581 32.600 0.006 0.000 1.740 7 M HN 0.505 nan 8.290 nan 0.000 0.464 8 S N 1.193 116.896 115.700 0.005 0.000 2.632 8 S HA 0.320 4.782 4.470 -0.014 0.000 0.267 8 S C 0.607 175.208 174.600 0.003 0.000 1.193 8 S CA -0.746 57.456 58.200 0.003 0.000 1.003 8 S CB 0.643 63.845 63.200 0.004 0.000 1.073 8 S HN 0.843 nan 8.310 nan 0.000 0.553 9 L N 0.076 121.299 121.223 0.000 0.000 2.221 9 L HA 0.179 4.511 4.340 -0.014 0.000 0.202 9 L C 2.968 179.837 176.870 -0.001 0.000 1.074 9 L CA 2.095 56.934 54.840 -0.002 0.000 0.795 9 L CB -1.894 40.160 42.059 -0.007 0.000 0.960 9 L HN 1.036 nan 8.230 nan 0.000 0.458 10 E N 0.540 120.739 120.200 -0.000 0.000 2.031 10 E HA -0.275 4.067 4.350 -0.014 0.000 0.193 10 E C 1.796 178.404 176.600 0.012 0.000 0.994 10 E CA 2.093 58.494 56.400 0.001 0.000 0.800 10 E CB -1.746 27.956 29.700 0.002 0.000 0.752 10 E HN 0.703 nan 8.360 nan 0.000 0.447 11 D N 0.404 120.813 120.400 0.014 0.000 2.084 11 D HA -0.004 4.628 4.640 -0.014 0.000 0.196 11 D C 2.157 178.474 176.300 0.028 0.000 0.985 11 D CA 1.452 55.465 54.000 0.022 0.000 0.826 11 D CB -0.436 40.374 40.800 0.017 0.000 0.978 11 D HN 0.443 nan 8.370 nan 0.000 0.456 12 I N -0.202 120.381 120.570 0.022 0.000 2.194 12 I HA -0.254 3.908 4.170 -0.014 0.000 0.246 12 I C 2.830 178.971 176.117 0.040 0.000 1.093 12 I CA 1.258 62.574 61.300 0.026 0.000 1.355 12 I CB -0.223 37.787 38.000 0.017 0.000 1.046 12 I HN 0.255 nan 8.210 nan 0.000 0.413 13 M N 0.207 119.826 119.600 0.032 0.000 2.159 13 M HA -0.138 4.334 4.480 -0.014 0.000 0.263 13 M C 2.303 178.655 176.300 0.086 0.000 1.063 13 M CA 1.827 57.150 55.300 0.039 0.000 1.110 13 M CB -1.515 31.084 32.600 -0.003 0.000 1.374 13 M HN 0.325 nan 8.290 nan 0.000 0.411 14 G N 0.082 108.927 108.800 0.074 0.000 2.552 14 G HA2 -0.290 3.662 3.960 -0.014 0.000 0.216 14 G HA3 -0.290 3.662 3.960 -0.014 0.000 0.216 14 G C 1.460 176.434 174.900 0.123 0.000 1.240 14 G CA 2.226 47.388 45.100 0.103 0.000 0.796 14 G HN 0.518 nan 8.290 nan 0.000 0.568 15 E N 1.016 121.266 120.200 0.084 0.000 2.035 15 E HA -0.278 4.064 4.350 -0.014 0.000 0.204 15 E C 2.496 179.154 176.600 0.097 0.000 1.025 15 E CA 2.095 58.540 56.400 0.075 0.000 0.835 15 E CB -0.720 29.010 29.700 0.050 0.000 0.764 15 E HN 0.289 nan 8.360 nan 0.000 0.457 16 R N -0.633 119.927 120.500 0.099 0.000 2.103 16 R HA -0.044 4.288 4.340 -0.014 0.000 0.242 16 R C 2.232 178.641 176.300 0.182 0.000 1.142 16 R CA 1.536 57.703 56.100 0.113 0.000 0.960 16 R CB -1.450 28.904 30.300 0.090 0.000 0.858 16 R HN 0.626 nan 8.270 nan 0.000 0.439 17 F N 0.563 120.545 119.950 0.052 0.000 2.146 17 F HA -0.063 4.456 4.527 -0.014 0.000 0.298 17 F C 2.330 178.209 175.800 0.130 0.000 1.096 17 F CA 1.463 59.513 58.000 0.084 0.000 1.275 17 F CB -0.419 38.616 39.000 0.058 0.000 1.008 17 F HN 0.179 nan 8.300 nan 0.000 0.480 18 G N 0.038 108.931 108.800 0.155 0.000 2.442 18 G HA2 -0.273 3.679 3.960 -0.014 0.000 0.219 18 G HA3 -0.273 3.679 3.960 -0.014 0.000 0.219 18 G C 1.711 176.625 174.900 0.024 0.000 1.141 18 G CA 0.799 45.942 45.100 0.072 0.000 0.763 18 G HN 0.259 nan 8.290 nan 0.000 0.554 19 R N -1.109 119.418 120.500 0.044 0.000 2.075 19 R HA -0.092 4.240 4.340 -0.014 0.000 0.230 19 R C 2.332 178.657 176.300 0.042 0.000 1.140 19 R CA 1.592 57.715 56.100 0.037 0.000 0.928 19 R CB -0.702 29.622 30.300 0.040 0.000 0.834 19 R HN 0.449 nan 8.270 nan 0.000 0.429 20 Y N 1.814 122.055 120.300 -0.098 0.000 2.128 20 Y HA -0.301 4.241 4.550 -0.013 0.000 0.284 20 Y C 2.588 178.388 175.900 -0.166 0.000 1.154 20 Y CA 1.990 60.025 58.100 -0.109 0.000 1.149 20 Y CB -0.290 38.077 38.460 -0.155 0.000 0.976 20 Y HN 0.159 nan 8.280 nan 0.000 0.505 21 S N 0.051 115.624 115.700 -0.212 0.000 2.365 21 S HA -0.282 4.180 4.470 -0.014 0.000 0.225 21 S C 2.225 176.756 174.600 -0.115 0.000 1.039 21 S CA 1.995 60.045 58.200 -0.251 0.000 1.033 21 S CB -1.238 61.794 63.200 -0.281 0.000 0.887 21 S HN 0.559 nan 8.310 nan 0.000 0.447 22 K N 1.181 121.548 120.400 -0.054 0.000 1.973 22 K HA -0.055 4.257 4.320 -0.014 0.000 0.212 22 K C 1.939 178.539 176.600 -0.001 0.000 1.047 22 K CA 1.547 57.829 56.287 -0.007 0.000 0.937 22 K CB -1.891 30.624 32.500 0.025 0.000 0.721 22 K HN 0.605 nan 8.250 nan 0.000 0.440 23 Y N 0.303 120.520 120.300 -0.139 0.000 2.114 23 Y HA -0.257 4.285 4.550 -0.013 0.000 0.282 23 Y C 2.303 178.087 175.900 -0.193 0.000 1.165 23 Y CA 1.553 59.568 58.100 -0.141 0.000 1.148 23 Y CB -0.026 38.340 38.460 -0.156 0.000 0.972 23 Y HN 0.220 nan 8.280 nan 0.000 0.504 24 I N 0.536 120.959 120.570 -0.245 0.000 2.151 24 I HA -0.355 3.807 4.170 -0.014 0.000 0.243 24 I C 2.350 178.338 176.117 -0.215 0.000 1.080 24 I CA 1.544 62.646 61.300 -0.330 0.000 1.339 24 I CB -1.185 36.555 38.000 -0.434 0.000 1.039 24 I HN 0.369 nan 8.210 nan 0.000 0.409 25 I N -0.030 120.453 120.570 -0.145 0.000 2.090 25 I HA -0.355 3.807 4.170 -0.014 0.000 0.236 25 I C 2.571 178.606 176.117 -0.138 0.000 1.064 25 I CA 1.390 62.626 61.300 -0.107 0.000 1.324 25 I CB -0.400 37.549 38.000 -0.085 0.000 1.044 25 I HN 0.319 nan 8.210 nan 0.000 0.399 26 Q N 0.588 120.310 119.800 -0.130 0.000 1.890 26 Q HA -0.204 4.127 4.340 -0.014 0.000 0.208 26 Q C 1.895 177.781 176.000 -0.190 0.000 0.982 26 Q CA 1.701 57.431 55.803 -0.122 0.000 0.856 26 Q CB -0.289 28.421 28.738 -0.046 0.000 0.915 26 Q HN 0.349 nan 8.270 nan 0.000 0.427 27 D N -0.348 119.872 120.400 -0.301 0.000 2.218 27 D HA -0.074 4.558 4.640 -0.014 0.000 0.204 27 D C 1.762 177.808 176.300 -0.422 0.000 0.976 27 D CA 0.925 54.667 54.000 -0.431 0.000 0.853 27 D CB 0.127 40.444 40.800 -0.806 0.000 0.939 27 D HN 0.114 nan 8.370 nan 0.000 0.481 28 R N -0.421 119.836 120.500 -0.404 0.000 2.015 28 R HA 0.308 4.640 4.340 -0.014 0.000 0.212 28 R C 1.943 178.144 176.300 -0.166 0.000 1.304 28 R CA 0.837 56.775 56.100 -0.272 0.000 1.040 28 R CB -0.215 29.935 30.300 -0.250 0.000 0.915 28 R HN 0.087 nan 8.270 nan 0.000 0.465 29 A N 1.121 123.857 122.820 -0.139 0.000 1.887 29 A HA 0.217 4.529 4.320 -0.014 0.000 0.212 29 A C 1.027 178.564 177.584 -0.078 0.000 1.198 29 A CA 0.259 52.245 52.037 -0.085 0.000 0.628 29 A CB -0.120 18.848 19.000 -0.053 0.000 0.847 29 A HN 0.099 nan 8.150 nan 0.000 0.449 30 L N 2.073 123.241 121.223 -0.092 0.000 2.305 30 L HA 0.305 4.637 4.340 -0.014 0.000 0.281 30 L C -2.313 174.496 176.870 -0.102 0.000 1.085 30 L CA -2.115 52.674 54.840 -0.085 0.000 0.813 30 L CB 0.975 42.976 42.059 -0.097 0.000 1.157 30 L HN 0.153 nan 8.230 nan 0.000 0.436 31 P HA -0.012 nan 4.420 nan 0.000 0.271 31 P C -0.770 176.455 177.300 -0.125 0.000 1.218 31 P CA -0.273 62.764 63.100 -0.104 0.000 0.780 31 P CB 0.934 32.585 31.700 -0.082 0.000 0.901 32 D N 1.838 122.147 120.400 -0.151 0.000 2.382 32 D HA 0.041 4.673 4.640 -0.014 0.000 0.245 32 D C 1.173 177.369 176.300 -0.173 0.000 1.120 32 D CA -0.154 53.736 54.000 -0.183 0.000 0.890 32 D CB 0.859 41.526 40.800 -0.222 0.000 1.201 32 D HN 0.305 nan 8.370 nan 0.000 0.433 33 I N 3.453 123.920 120.570 -0.171 0.000 3.001 33 I HA -0.159 4.003 4.170 -0.014 0.000 0.268 33 I C 1.856 177.886 176.117 -0.146 0.000 1.267 33 I CA 0.521 61.739 61.300 -0.136 0.000 1.472 33 I CB 0.185 38.117 38.000 -0.113 0.000 1.089 33 I HN 0.305 nan 8.210 nan 0.000 0.468 34 R N 0.428 120.785 120.500 -0.238 0.000 2.074 34 R HA -0.031 4.301 4.340 -0.014 0.000 0.218 34 R C 1.343 177.479 176.300 -0.274 0.000 1.137 34 R CA 1.314 57.205 56.100 -0.349 0.000 0.998 34 R CB -0.300 29.552 30.300 -0.747 0.000 0.895 34 R HN 0.368 nan 8.270 nan 0.000 0.442 35 D N -0.240 119.984 120.400 -0.293 0.000 2.363 35 D HA 0.059 4.691 4.640 -0.014 0.000 0.214 35 D C 0.814 176.988 176.300 -0.210 0.000 1.093 35 D CA 0.278 54.140 54.000 -0.230 0.000 0.837 35 D CB 0.246 40.910 40.800 -0.228 0.000 0.948 35 D HN 0.270 nan 8.370 nan 0.000 0.507 36 G N 1.107 109.798 108.800 -0.182 0.000 2.395 36 G HA2 -0.257 3.695 3.960 -0.014 0.000 0.300 36 G HA3 -0.257 3.695 3.960 -0.014 0.000 0.300 36 G C -0.205 174.612 174.900 -0.138 0.000 0.998 36 G CA 0.495 45.506 45.100 -0.148 0.000 1.046 36 G HN 0.442 nan 8.290 nan 0.000 0.513 37 L N -1.033 120.102 121.223 -0.147 0.000 2.386 37 L HA 0.477 4.809 4.340 -0.014 0.000 0.271 37 L C 0.406 177.200 176.870 -0.128 0.000 0.993 37 L CA -1.167 53.594 54.840 -0.132 0.000 0.819 37 L CB 1.889 43.862 42.059 -0.143 0.000 1.294 37 L HN 0.086 nan 8.230 nan 0.000 0.414 38 K N 3.088 123.420 120.400 -0.112 0.000 2.202 38 K HA 0.204 4.516 4.320 -0.014 0.000 0.264 38 K C -1.754 174.772 176.600 -0.123 0.000 1.010 38 K CA -1.220 54.998 56.287 -0.115 0.000 0.940 38 K CB 0.551 32.990 32.500 -0.102 0.000 0.983 38 K HN 0.219 nan 8.250 nan 0.000 0.475 39 P HA -0.215 nan 4.420 nan 0.000 0.216 39 P C 1.014 178.228 177.300 -0.143 0.000 1.153 39 P CA 0.940 63.976 63.100 -0.107 0.000 0.858 39 P CB 0.112 31.774 31.700 -0.063 0.000 0.789 40 V N -0.378 119.423 119.914 -0.190 0.000 2.252 40 V HA -0.343 3.769 4.120 -0.014 0.000 0.249 40 V C 2.478 178.438 176.094 -0.224 0.000 1.056 40 V CA 2.053 64.146 62.300 -0.345 0.000 1.022 40 V CB -1.636 30.025 31.823 -0.270 0.000 0.641 40 V HN 0.138 nan 8.190 nan 0.000 0.445 41 Q N -0.345 119.362 119.800 -0.155 0.000 2.029 41 Q HA -0.289 4.043 4.340 -0.014 0.000 0.209 41 Q C 2.522 178.452 176.000 -0.117 0.000 0.999 41 Q CA 2.457 58.188 55.803 -0.120 0.000 0.857 41 Q CB -0.365 28.310 28.738 -0.105 0.000 0.926 41 Q HN 0.538 nan 8.270 nan 0.000 0.415 42 R N 0.452 120.875 120.500 -0.129 0.000 2.083 42 R HA -0.164 4.168 4.340 -0.014 0.000 0.237 42 R C 2.250 178.473 176.300 -0.128 0.000 1.137 42 R CA 1.670 57.691 56.100 -0.130 0.000 0.951 42 R CB -0.017 30.188 30.300 -0.158 0.000 0.851 42 R HN 0.134 nan 8.270 nan 0.000 0.434 43 R N 0.067 120.475 120.500 -0.154 0.000 2.081 43 R HA -0.079 4.253 4.340 -0.014 0.000 0.235 43 R C 2.343 178.552 176.300 -0.151 0.000 1.131 43 R CA 1.692 57.685 56.100 -0.179 0.000 0.960 43 R CB -0.271 29.959 30.300 -0.117 0.000 0.856 43 R HN 0.318 nan 8.270 nan 0.000 0.436 44 I N 0.917 121.418 120.570 -0.114 0.000 2.127 44 I HA -0.334 3.828 4.170 -0.014 0.000 0.241 44 I C 2.262 178.349 176.117 -0.050 0.000 1.075 44 I CA 1.506 62.769 61.300 -0.063 0.000 1.334 44 I CB -0.554 37.413 38.000 -0.056 0.000 1.040 44 I HN 0.182 nan 8.210 nan 0.000 0.405 45 L N -0.234 120.961 121.223 -0.046 0.000 1.989 45 L HA -0.286 4.046 4.340 -0.014 0.000 0.211 45 L C 2.799 179.654 176.870 -0.026 0.000 1.071 45 L CA 1.925 56.752 54.840 -0.023 0.000 0.749 45 L CB -1.089 40.961 42.059 -0.016 0.000 0.890 45 L HN 0.241 nan 8.230 nan 0.000 0.431 46 Y N 0.556 120.751 120.300 -0.175 0.000 2.097 46 Y HA -0.354 4.188 4.550 -0.014 0.000 0.282 46 Y C 3.124 178.900 175.900 -0.208 0.000 1.152 46 Y CA 2.079 60.058 58.100 -0.202 0.000 1.136 46 Y CB -0.213 38.058 38.460 -0.314 0.000 0.975 46 Y HN 0.158 nan 8.280 nan 0.000 0.498 47 S N 0.105 115.607 115.700 -0.329 0.000 2.370 47 S HA -0.281 4.181 4.470 -0.014 0.000 0.226 47 S C 2.027 176.549 174.600 -0.129 0.000 1.033 47 S CA 1.848 59.884 58.200 -0.273 0.000 1.011 47 S CB -0.448 62.693 63.200 -0.097 0.000 0.852 47 S HN 0.625 nan 8.310 nan 0.000 0.457 48 M N 1.081 120.635 119.600 -0.078 0.000 2.059 48 M HA -0.110 4.362 4.480 -0.014 0.000 0.259 48 M C 2.315 178.587 176.300 -0.046 0.000 1.072 48 M CA 2.158 57.445 55.300 -0.020 0.000 1.117 48 M CB -0.687 31.921 32.600 0.014 0.000 1.320 48 M HN 0.524 nan 8.290 nan 0.000 0.408 49 N N 0.669 119.322 118.700 -0.079 0.000 2.104 49 N HA -0.244 4.488 4.740 -0.014 0.000 0.190 49 N C 1.548 176.978 175.510 -0.133 0.000 1.024 49 N CA 1.849 54.849 53.050 -0.082 0.000 0.853 49 N CB -0.143 38.299 38.487 -0.075 0.000 1.008 49 N HN 0.252 nan 8.380 nan 0.000 0.424 50 K N -0.035 120.205 120.400 -0.267 0.000 2.032 50 K HA -0.167 4.144 4.320 -0.014 0.000 0.209 50 K C 1.407 177.946 176.600 -0.103 0.000 1.048 50 K CA 2.005 58.136 56.287 -0.260 0.000 0.927 50 K CB -0.757 31.489 32.500 -0.424 0.000 0.712 50 K HN 0.385 nan 8.250 nan 0.000 0.441 51 D N 0.855 121.218 120.400 -0.061 0.000 2.348 51 D HA 0.045 4.677 4.640 -0.014 0.000 0.248 51 D C 0.179 176.481 176.300 0.003 0.000 1.142 51 D CA 0.604 54.602 54.000 -0.004 0.000 0.904 51 D CB -0.863 39.954 40.800 0.028 0.000 0.901 51 D HN 0.466 nan 8.370 nan 0.000 0.523 52 S N -0.021 115.672 115.700 -0.011 0.000 3.739 52 S HA -0.246 4.215 4.470 -0.014 0.000 0.205 52 S C 0.161 174.778 174.600 0.028 0.000 0.611 52 S CA 0.508 58.713 58.200 0.007 0.000 1.381 52 S CB -1.249 61.958 63.200 0.012 0.000 1.448 52 S HN 0.583 nan 8.310 nan 0.000 0.358 53 N N 2.625 121.347 118.700 0.037 0.000 3.114 53 N HA 0.246 4.978 4.740 -0.014 0.000 0.289 53 N C -0.198 175.362 175.510 0.082 0.000 1.519 53 N CA 0.054 53.141 53.050 0.061 0.000 1.026 53 N CB 0.744 39.274 38.487 0.072 0.000 1.306 53 N HN 0.835 nan 8.380 nan 0.000 0.495 54 T N -1.125 113.487 114.554 0.096 0.000 2.945 54 T HA 0.216 4.558 4.350 -0.014 0.000 0.286 54 T C 1.606 176.462 174.700 0.260 0.000 1.025 54 T CA -0.815 61.392 62.100 0.178 0.000 1.039 54 T CB 0.614 69.606 68.868 0.207 0.000 1.068 54 T HN 0.167 nan 8.240 nan 0.000 0.497 55 F N 1.563 121.512 119.950 -0.001 0.000 2.225 55 F HA -0.141 4.378 4.527 -0.013 0.000 0.302 55 F C 1.179 176.934 175.800 -0.075 0.000 1.068 55 F CA 1.389 59.373 58.000 -0.028 0.000 1.327 55 F CB -1.683 37.336 39.000 0.032 0.000 1.043 55 F HN 0.691 nan 8.300 nan 0.000 0.506 56 D N -0.009 120.200 120.400 -0.320 0.000 2.301 56 D HA 0.181 4.813 4.640 -0.014 0.000 0.206 56 D C 1.239 177.374 176.300 -0.276 0.000 0.979 56 D CA 1.034 54.649 54.000 -0.643 0.000 0.874 56 D CB -0.242 40.423 40.800 -0.224 0.000 0.968 56 D HN 0.487 nan 8.370 nan 0.000 0.510 57 K N 0.625 120.948 120.400 -0.128 0.000 2.132 57 K HA 0.599 4.911 4.320 -0.014 0.000 0.241 57 K C 0.404 176.903 176.600 -0.169 0.000 1.000 57 K CA -0.322 55.901 56.287 -0.107 0.000 0.911 57 K CB 0.611 33.093 32.500 -0.029 0.000 1.093 57 K HN 0.155 nan 8.250 nan 0.000 0.460 58 S N -0.815 114.805 115.700 -0.133 0.000 2.572 58 S HA 0.173 4.635 4.470 -0.014 0.000 0.262 58 S C 0.015 174.539 174.600 -0.127 0.000 1.375 58 S CA -0.097 58.014 58.200 -0.149 0.000 0.996 58 S CB -0.278 62.894 63.200 -0.047 0.000 0.892 58 S HN 0.369 nan 8.310 nan 0.000 0.562 59 Y N 0.622 120.929 120.300 0.011 0.000 2.300 59 Y HA 0.541 5.083 4.550 -0.014 0.000 0.328 59 Y C 1.035 176.966 175.900 0.051 0.000 1.270 59 Y CA -0.010 58.114 58.100 0.040 0.000 1.352 59 Y CB 0.675 39.162 38.460 0.045 0.000 1.286 59 Y HN 0.836 nan 8.280 nan 0.000 0.536 60 R N 1.806 122.471 120.500 0.274 0.000 2.514 60 R HA 0.374 4.705 4.340 -0.014 0.000 0.296 60 R C -0.803 175.586 176.300 0.148 0.000 1.012 60 R CA -1.544 54.656 56.100 0.168 0.000 0.897 60 R CB 0.687 31.064 30.300 0.129 0.000 1.184 60 R HN 0.716 nan 8.270 nan 0.000 0.440 61 K N 1.948 122.419 120.400 0.117 0.000 2.289 61 K HA -0.109 4.203 4.320 -0.014 0.000 0.251 61 K C 1.106 177.762 176.600 0.093 0.000 1.307 61 K CA 1.030 57.372 56.287 0.092 0.000 1.290 61 K CB -0.350 32.188 32.500 0.063 0.000 0.757 61 K HN 0.769 nan 8.250 nan 0.000 0.513 62 S N 2.749 118.519 115.700 0.117 0.000 2.408 62 S HA -0.365 4.096 4.470 -0.014 0.000 0.241 62 S C 1.862 176.520 174.600 0.097 0.000 1.080 62 S CA 1.753 60.044 58.200 0.153 0.000 1.109 62 S CB -0.305 63.052 63.200 0.262 0.000 0.966 62 S HN 0.806 nan 8.310 nan 0.000 0.449 63 A N 1.049 123.879 122.820 0.016 0.000 1.908 63 A HA -0.180 4.132 4.320 -0.014 0.000 0.218 63 A C 2.030 179.634 177.584 0.034 0.000 1.181 63 A CA 1.954 53.981 52.037 -0.016 0.000 0.627 63 A CB -0.573 18.385 19.000 -0.071 0.000 0.818 63 A HN 0.502 nan 8.150 nan 0.000 0.445 64 K N -0.223 120.204 120.400 0.045 0.000 2.020 64 K HA -0.171 4.141 4.320 -0.014 0.000 0.212 64 K C 2.346 178.997 176.600 0.085 0.000 1.050 64 K CA 1.752 58.075 56.287 0.060 0.000 0.929 64 K CB -0.302 32.234 32.500 0.060 0.000 0.714 64 K HN 0.423 nan 8.250 nan 0.000 0.443 65 S N 0.313 116.072 115.700 0.098 0.000 2.372 65 S HA -0.175 4.287 4.470 -0.014 0.000 0.227 65 S C 1.951 176.631 174.600 0.133 0.000 1.044 65 S CA 1.757 60.027 58.200 0.116 0.000 1.050 65 S CB -0.323 62.952 63.200 0.126 0.000 0.901 65 S HN 0.197 nan 8.310 nan 0.000 0.447 66 V N 1.297 121.293 119.914 0.136 0.000 2.358 66 V HA -0.111 4.001 4.120 -0.014 0.000 0.246 66 V C 2.641 178.825 176.094 0.149 0.000 1.047 66 V CA 1.860 64.251 62.300 0.153 0.000 1.035 66 V CB -1.604 30.306 31.823 0.145 0.000 0.658 66 V HN 0.579 nan 8.190 nan 0.000 0.452 67 G N 0.153 109.022 108.800 0.115 0.000 2.422 67 G HA2 -0.276 3.675 3.960 -0.014 0.000 0.218 67 G HA3 -0.276 3.675 3.960 -0.014 0.000 0.218 67 G C 1.395 176.378 174.900 0.138 0.000 1.146 67 G CA 1.217 46.384 45.100 0.111 0.000 0.769 67 G HN 0.584 nan 8.290 nan 0.000 0.547 68 N N 0.299 119.084 118.700 0.143 0.000 2.142 68 N HA -0.004 4.728 4.740 -0.014 0.000 0.186 68 N C 2.134 177.795 175.510 0.252 0.000 1.023 68 N CA 0.848 53.997 53.050 0.166 0.000 0.852 68 N CB -0.146 38.431 38.487 0.150 0.000 0.998 68 N HN 0.331 nan 8.380 nan 0.000 0.424 69 I N 0.479 121.219 120.570 0.283 0.000 2.099 69 I HA -0.318 3.844 4.170 -0.014 0.000 0.239 69 I C 2.276 178.643 176.117 0.417 0.000 1.066 69 I CA 1.191 62.728 61.300 0.395 0.000 1.324 69 I CB -0.242 37.924 38.000 0.276 0.000 1.037 69 I HN 0.214 nan 8.210 nan 0.000 0.401 70 M N 0.298 120.098 119.600 0.333 0.000 2.089 70 M HA -0.234 4.238 4.480 -0.014 0.000 0.257 70 M C 2.222 178.715 176.300 0.322 0.000 1.071 70 M CA 2.372 57.868 55.300 0.327 0.000 1.096 70 M CB -0.739 31.995 32.600 0.224 0.000 1.330 70 M HN 0.435 nan 8.290 nan 0.000 0.403 71 G N -0.564 108.380 108.800 0.241 0.000 2.394 71 G HA2 -0.182 3.770 3.960 -0.014 0.000 0.214 71 G HA3 -0.182 3.770 3.960 -0.014 0.000 0.214 71 G C 1.197 176.192 174.900 0.160 0.000 1.176 71 G CA 0.844 46.066 45.100 0.203 0.000 0.786 71 G HN 0.379 nan 8.290 nan 0.000 0.533 72 N N 0.227 118.925 118.700 -0.003 0.000 2.182 72 N HA 0.076 4.807 4.740 -0.014 0.000 0.186 72 N C 1.704 176.781 175.510 -0.722 0.000 1.036 72 N CA 0.909 53.672 53.050 -0.478 0.000 0.850 72 N CB -0.395 37.601 38.487 -0.818 0.000 1.010 72 N HN 0.381 nan 8.380 nan 0.000 0.432 73 F N -1.408 118.610 119.950 0.114 0.000 2.559 73 F HA 0.249 4.768 4.527 -0.013 0.000 0.286 73 F C 0.446 176.488 175.800 0.404 0.000 1.108 73 F CA -0.020 58.066 58.000 0.144 0.000 1.436 73 F CB 0.132 39.248 39.000 0.193 0.000 1.130 73 F HN 0.012 nan 8.300 nan 0.000 0.584 74 H N 1.214 120.635 119.070 0.586 0.000 2.953 74 H HA 0.362 4.910 4.556 -0.014 0.000 0.290 74 H C -2.714 172.913 175.328 0.499 0.000 1.113 74 H CA -2.961 53.421 56.048 0.557 0.000 1.454 74 H CB 1.209 31.221 29.762 0.416 0.000 1.525 74 H HN -0.252 nan 8.280 nan 0.000 0.505 75 P HA 0.121 nan 4.420 nan 0.000 0.231 75 P C -0.676 176.160 177.300 -0.773 0.000 1.756 75 P CA 0.528 63.384 63.100 -0.407 0.000 0.990 75 P CB -0.144 31.155 31.700 -0.668 0.000 1.973 76 H N -0.941 118.081 119.070 -0.081 0.000 3.015 76 H HA 0.395 4.943 4.556 -0.013 0.000 0.282 76 H C 0.578 175.941 175.328 0.059 0.000 1.508 76 H CA -1.079 54.947 56.048 -0.037 0.000 1.209 76 H CB 0.733 30.443 29.762 -0.088 0.000 1.869 76 H HN 0.089 nan 8.280 nan 0.000 0.591 77 G N 0.551 109.488 108.800 0.229 0.000 2.484 77 G HA2 -0.057 3.895 3.960 -0.014 0.000 0.235 77 G HA3 -0.057 3.895 3.960 -0.014 0.000 0.235 77 G C 0.878 175.890 174.900 0.188 0.000 1.282 77 G CA 0.256 45.454 45.100 0.163 0.000 0.857 77 G HN 0.700 nan 8.290 nan 0.000 0.571 78 D N 1.353 121.838 120.400 0.142 0.000 2.092 78 D HA -0.258 4.374 4.640 -0.014 0.000 0.193 78 D C 2.424 178.827 176.300 0.172 0.000 0.994 78 D CA 1.813 55.899 54.000 0.144 0.000 0.828 78 D CB -0.563 40.286 40.800 0.082 0.000 0.963 78 D HN 0.492 nan 8.370 nan 0.000 0.450 79 S N 1.349 117.137 115.700 0.147 0.000 2.370 79 S HA -0.189 4.273 4.470 -0.014 0.000 0.226 79 S C 2.331 177.036 174.600 0.175 0.000 1.033 79 S CA 1.578 59.880 58.200 0.170 0.000 1.011 79 S CB -0.696 62.580 63.200 0.126 0.000 0.852 79 S HN 0.277 nan 8.310 nan 0.000 0.457 80 S N 2.702 118.494 115.700 0.155 0.000 2.365 80 S HA -0.056 4.406 4.470 -0.014 0.000 0.225 80 S C 1.874 176.545 174.600 0.118 0.000 1.039 80 S CA 1.692 59.970 58.200 0.130 0.000 1.033 80 S CB -0.714 62.574 63.200 0.146 0.000 0.887 80 S HN 0.541 nan 8.310 nan 0.000 0.447 81 I N 0.072 120.741 120.570 0.165 0.000 2.113 81 I HA -0.215 3.947 4.170 -0.014 0.000 0.238 81 I C 2.403 178.586 176.117 0.110 0.000 1.070 81 I CA 1.814 63.184 61.300 0.118 0.000 1.332 81 I CB -0.555 37.554 38.000 0.182 0.000 1.044 81 I HN 0.254 nan 8.210 nan 0.000 0.402 82 Y N 2.120 122.452 120.300 0.053 0.000 2.165 82 Y HA -0.313 4.229 4.550 -0.013 0.000 0.286 82 Y C 2.178 178.096 175.900 0.030 0.000 1.155 82 Y CA 1.805 59.930 58.100 0.042 0.000 1.164 82 Y CB -0.445 38.045 38.460 0.049 0.000 0.978 82 Y HN 0.199 nan 8.280 nan 0.000 0.513 83 D N 0.151 120.537 120.400 -0.023 0.000 2.123 83 D HA -0.203 4.429 4.640 -0.014 0.000 0.196 83 D C 2.305 178.511 176.300 -0.157 0.000 0.992 83 D CA 1.627 55.559 54.000 -0.112 0.000 0.833 83 D CB -0.611 40.206 40.800 0.029 0.000 0.954 83 D HN 0.495 nan 8.370 nan 0.000 0.455 84 A N 0.696 123.458 122.820 -0.096 0.000 1.902 84 A HA -0.157 4.155 4.320 -0.014 0.000 0.217 84 A C 2.198 179.700 177.584 -0.136 0.000 1.181 84 A CA 1.552 53.529 52.037 -0.100 0.000 0.623 84 A CB -0.626 18.329 19.000 -0.076 0.000 0.818 84 A HN 0.243 nan 8.150 nan 0.000 0.443 85 M N -0.226 119.280 119.600 -0.156 0.000 2.108 85 M HA -0.139 4.333 4.480 -0.014 0.000 0.261 85 M C 1.851 178.022 176.300 -0.216 0.000 1.066 85 M CA 1.878 57.086 55.300 -0.154 0.000 1.107 85 M CB -0.200 32.331 32.600 -0.114 0.000 1.356 85 M HN 0.221 nan 8.290 nan 0.000 0.406 86 V N 0.179 119.877 119.914 -0.359 0.000 2.427 86 V HA -0.254 3.858 4.120 -0.014 0.000 0.248 86 V C 2.383 178.346 176.094 -0.217 0.000 1.051 86 V CA 2.029 64.135 62.300 -0.324 0.000 1.048 86 V CB -0.930 30.630 31.823 -0.438 0.000 0.666 86 V HN 0.533 nan 8.190 nan 0.000 0.456 87 R N 0.086 120.469 120.500 -0.195 0.000 2.083 87 R HA -0.156 4.175 4.340 -0.014 0.000 0.237 87 R C 2.298 178.481 176.300 -0.194 0.000 1.137 87 R CA 1.838 57.821 56.100 -0.195 0.000 0.951 87 R CB -0.258 29.954 30.300 -0.147 0.000 0.851 87 R HN 0.430 nan 8.270 nan 0.000 0.434 88 M N 0.450 119.965 119.600 -0.142 0.000 2.435 88 M HA -0.090 4.382 4.480 -0.014 0.000 0.262 88 M C 1.587 177.830 176.300 -0.094 0.000 1.065 88 M CA 1.509 56.748 55.300 -0.101 0.000 1.076 88 M CB -0.139 32.420 32.600 -0.068 0.000 1.403 88 M HN 0.177 nan 8.290 nan 0.000 0.454 89 S N -0.888 114.740 115.700 -0.120 0.000 2.614 89 S HA 0.148 4.610 4.470 -0.014 0.000 0.230 89 S C 0.387 174.887 174.600 -0.167 0.000 0.952 89 S CA -0.480 57.663 58.200 -0.095 0.000 0.949 89 S CB -0.073 63.089 63.200 -0.064 0.000 0.786 89 S HN 0.451 nan 8.310 nan 0.000 0.478 90 Q N 2.674 122.290 119.800 -0.306 0.000 2.506 90 Q HA 0.315 4.647 4.340 -0.014 0.000 0.242 90 Q C 1.177 176.832 176.000 -0.575 0.000 1.060 90 Q CA -0.472 54.938 55.803 -0.655 0.000 0.826 90 Q CB 0.788 28.898 28.738 -1.048 0.000 1.169 90 Q HN 0.648 nan 8.270 nan 0.000 0.521 91 N N 1.652 120.201 118.700 -0.253 0.000 2.091 91 N HA -0.240 4.492 4.740 -0.014 0.000 0.193 91 N C 1.362 176.885 175.510 0.022 0.000 1.021 91 N CA 1.803 54.828 53.050 -0.042 0.000 0.862 91 N CB -0.236 38.312 38.487 0.102 0.000 1.018 91 N HN 0.761 nan 8.380 nan 0.000 0.429 92 W N 1.270 122.598 121.300 0.048 0.000 2.519 92 W HA 0.228 4.880 4.660 -0.013 0.000 0.266 92 W C 1.748 178.327 176.519 0.100 0.000 1.253 92 W CA 0.148 57.529 57.345 0.060 0.000 1.274 92 W CB 0.068 29.539 29.460 0.018 0.000 1.114 92 W HN -0.089 nan 8.180 nan 0.000 0.596 93 K N 0.656 120.660 120.400 -0.660 0.000 2.063 93 K HA 0.036 4.348 4.320 -0.014 0.000 0.204 93 K C 0.085 176.690 176.600 0.009 0.000 1.039 93 K CA 0.809 56.915 56.287 -0.301 0.000 0.957 93 K CB -0.410 31.783 32.500 -0.511 0.000 0.764 93 K HN 0.050 nan 8.250 nan 0.000 0.447 94 N N -0.191 118.447 118.700 -0.103 0.000 2.518 94 N HA 0.131 4.863 4.740 -0.014 0.000 0.283 94 N C 0.757 176.271 175.510 0.007 0.000 1.119 94 N CA -0.145 52.892 53.050 -0.020 0.000 0.983 94 N CB 1.377 39.833 38.487 -0.051 0.000 1.139 94 N HN 0.094 nan 8.380 nan 0.000 0.465 95 R N 1.282 121.791 120.500 0.016 0.000 2.056 95 R HA 0.069 4.401 4.340 -0.014 0.000 0.227 95 R C 0.558 176.866 176.300 0.013 0.000 1.149 95 R CA 1.177 57.284 56.100 0.013 0.000 0.937 95 R CB -0.982 29.311 30.300 -0.012 0.000 0.835 95 R HN 0.649 nan 8.270 nan 0.000 0.430 96 E N 0.181 120.389 120.200 0.013 0.000 2.055 96 E HA 0.393 4.735 4.350 -0.014 0.000 0.274 96 E C -1.022 175.590 176.600 0.020 0.000 0.949 96 E CA -0.468 55.932 56.400 0.000 0.000 0.775 96 E CB 0.600 30.259 29.700 -0.068 0.000 1.097 96 E HN 0.423 nan 8.360 nan 0.000 0.404 97 I N 4.864 125.446 120.570 0.021 0.000 2.648 97 I HA -0.032 4.129 4.170 -0.014 0.000 0.284 97 I C 0.486 176.628 176.117 0.042 0.000 1.153 97 I CA 0.226 61.537 61.300 0.018 0.000 1.426 97 I CB 0.638 38.647 38.000 0.016 0.000 1.381 97 I HN 0.630 nan 8.210 nan 0.000 0.571 98 L N 7.616 128.859 121.223 0.035 0.000 2.769 98 L HA 0.346 4.678 4.340 -0.014 0.000 0.240 98 L C -0.561 176.340 176.870 0.053 0.000 1.163 98 L CA -0.032 54.840 54.840 0.053 0.000 0.962 98 L CB -0.052 42.034 42.059 0.045 0.000 1.258 98 L HN 0.292 nan 8.230 nan 0.000 0.513 99 V N 0.215 120.160 119.914 0.052 0.000 2.924 99 V HA 0.216 4.328 4.120 -0.014 0.000 0.300 99 V C -0.985 175.167 176.094 0.097 0.000 1.227 99 V CA -0.770 61.574 62.300 0.074 0.000 0.954 99 V CB 2.990 34.835 31.823 0.036 0.000 1.055 99 V HN 0.246 nan 8.190 nan 0.000 0.429 100 E N 4.809 125.111 120.200 0.171 0.000 2.158 100 E HA 0.715 5.057 4.350 -0.014 0.000 0.271 100 E C -0.865 175.833 176.600 0.163 0.000 0.911 100 E CA -0.683 55.838 56.400 0.201 0.000 0.767 100 E CB 2.779 32.669 29.700 0.317 0.000 1.120 100 E HN 0.554 nan 8.360 nan 0.000 0.405 101 M N 2.748 122.372 119.600 0.041 0.000 2.528 101 M HA 0.237 4.709 4.480 -0.014 0.000 0.321 101 M C -1.200 175.028 176.300 -0.119 0.000 1.153 101 M CA -0.741 54.524 55.300 -0.059 0.000 0.951 101 M CB 2.194 34.785 32.600 -0.014 0.000 1.705 101 M HN 0.636 nan 8.290 nan 0.000 0.451 102 H N 2.945 121.802 119.070 -0.356 0.000 2.539 102 H HA 0.653 5.201 4.556 -0.014 0.000 0.332 102 H C -0.415 174.840 175.328 -0.123 0.000 1.031 102 H CA 0.702 56.573 56.048 -0.296 0.000 1.206 102 H CB 1.049 30.501 29.762 -0.517 0.000 1.446 102 H HN 0.909 nan 8.280 nan 0.000 0.496 103 G N 3.992 112.495 108.800 -0.495 0.000 2.318 103 G HA2 -0.239 3.713 3.960 -0.014 0.000 0.367 103 G HA3 -0.239 3.713 3.960 -0.014 0.000 0.367 103 G C -1.128 173.689 174.900 -0.137 0.000 1.260 103 G CA -0.602 44.294 45.100 -0.341 0.000 1.055 103 G HN 0.723 nan 8.290 nan 0.000 0.484 104 N N 1.550 120.202 118.700 -0.080 0.000 2.406 104 N HA 0.321 5.053 4.740 -0.014 0.000 0.251 104 N C 0.419 175.953 175.510 0.041 0.000 1.069 104 N CA 0.073 53.110 53.050 -0.022 0.000 0.947 104 N CB 0.105 38.569 38.487 -0.039 0.000 1.111 104 N HN 0.710 nan 8.380 nan 0.000 0.497 105 N N 3.307 122.050 118.700 0.072 0.000 2.598 105 N HA 0.252 4.984 4.740 -0.014 0.000 0.309 105 N C 0.569 176.196 175.510 0.196 0.000 1.645 105 N CA -0.081 53.032 53.050 0.105 0.000 0.936 105 N CB -0.132 38.396 38.487 0.068 0.000 1.323 105 N HN 0.689 nan 8.380 nan 0.000 0.497 106 G N 0.624 109.518 108.800 0.157 0.000 2.645 106 G HA2 -0.130 3.822 3.960 -0.014 0.000 0.246 106 G HA3 -0.130 3.822 3.960 -0.014 0.000 0.246 106 G C -0.353 174.631 174.900 0.141 0.000 1.322 106 G CA 0.260 45.461 45.100 0.170 0.000 0.898 106 G HN 1.443 nan 8.290 nan 0.000 0.573 107 S N -3.165 112.471 115.700 -0.106 0.000 2.806 107 S HA 0.558 5.020 4.470 -0.014 0.000 0.294 107 S C 1.090 174.958 174.600 -1.219 0.000 1.239 107 S CA 0.423 58.134 58.200 -0.814 0.000 1.052 107 S CB 0.294 63.236 63.200 -0.431 0.000 1.332 107 S HN 1.038 nan 8.310 nan 0.000 0.516 108 M N 0.932 119.852 119.600 -1.133 0.000 2.447 108 M HA 0.149 4.621 4.480 -0.014 0.000 0.264 108 M C 0.382 176.437 176.300 -0.409 0.000 1.095 108 M CA 0.905 55.701 55.300 -0.841 0.000 1.125 108 M CB -0.643 31.572 32.600 -0.642 0.000 1.389 108 M HN 0.562 nan 8.290 nan 0.000 0.459 109 D N 0.355 120.564 120.400 -0.317 0.000 2.371 109 D HA 0.050 4.681 4.640 -0.014 0.000 0.221 109 D C 1.556 177.772 176.300 -0.140 0.000 0.986 109 D CA 1.093 54.982 54.000 -0.185 0.000 0.899 109 D CB 0.028 40.742 40.800 -0.143 0.000 0.902 109 D HN 0.519 nan 8.370 nan 0.000 0.530 110 G N 1.106 109.812 108.800 -0.157 0.000 2.199 110 G HA2 -0.303 3.649 3.960 -0.014 0.000 0.254 110 G HA3 -0.303 3.649 3.960 -0.014 0.000 0.254 110 G C -0.126 174.757 174.900 -0.028 0.000 0.982 110 G CA 0.190 45.250 45.100 -0.067 0.000 0.632 110 G HN 0.439 nan 8.290 nan 0.000 0.529 111 D N 1.478 121.849 120.400 -0.048 0.000 2.563 111 D HA 0.400 5.031 4.640 -0.014 0.000 0.229 111 D C -2.034 174.278 176.300 0.021 0.000 1.159 111 D CA -0.373 53.616 54.000 -0.019 0.000 0.869 111 D CB 0.086 40.865 40.800 -0.035 0.000 1.203 111 D HN 0.356 nan 8.370 nan 0.000 0.478 112 P HA 0.322 nan 4.420 nan 0.000 0.288 112 P C -2.623 174.725 177.300 0.079 0.000 1.267 112 P CA -1.706 61.432 63.100 0.063 0.000 0.815 112 P CB 0.286 32.021 31.700 0.059 0.000 0.989 113 P HA 0.136 nan 4.420 nan 0.000 0.269 113 P C -0.319 177.077 177.300 0.160 0.000 1.209 113 P CA -0.010 63.167 63.100 0.129 0.000 0.776 113 P CB 0.222 32.000 31.700 0.130 0.000 0.876 114 A N 2.731 125.645 122.820 0.156 0.000 2.462 114 A HA 0.464 4.775 4.320 -0.014 0.000 0.243 114 A C 0.699 178.467 177.584 0.308 0.000 1.076 114 A CA 0.008 52.161 52.037 0.192 0.000 0.773 114 A CB -0.510 18.557 19.000 0.113 0.000 1.010 114 A HN 0.660 nan 8.150 nan 0.000 0.493 115 A N 2.485 125.515 122.820 0.350 0.000 2.577 115 A HA 0.256 4.567 4.320 -0.014 0.000 0.233 115 A C 1.459 179.014 177.584 -0.049 0.000 1.076 115 A CA 0.681 52.796 52.037 0.130 0.000 0.767 115 A CB -0.306 18.715 19.000 0.036 0.000 1.017 115 A HN 1.577 nan 8.150 nan 0.000 0.511 116 M N 1.950 121.265 119.600 -0.474 0.000 2.229 116 M HA -0.137 4.335 4.480 -0.014 0.000 0.264 116 M C 1.826 177.956 176.300 -0.284 0.000 1.063 116 M CA 2.093 56.984 55.300 -0.682 0.000 1.114 116 M CB -0.387 31.460 32.600 -1.255 0.000 1.387 116 M HN 0.801 nan 8.290 nan 0.000 0.420 117 R N -0.232 120.072 120.500 -0.327 0.000 2.293 117 R HA -0.132 4.200 4.340 -0.014 0.000 0.219 117 R C 0.858 176.999 176.300 -0.265 0.000 1.091 117 R CA 1.242 57.157 56.100 -0.307 0.000 1.004 117 R CB -1.045 29.017 30.300 -0.398 0.000 0.865 117 R HN 0.468 nan 8.270 nan 0.000 0.469 118 Y N 2.369 122.649 120.300 -0.034 0.000 2.190 118 Y HA -0.008 4.533 4.550 -0.014 0.000 0.290 118 Y C 1.996 177.900 175.900 0.006 0.000 1.115 118 Y CA 1.036 59.130 58.100 -0.010 0.000 1.107 118 Y CB -0.901 37.554 38.460 -0.008 0.000 1.033 118 Y HN 0.133 nan 8.280 nan 0.000 0.502 119 T N 0.739 115.412 114.554 0.198 0.000 2.701 119 T HA 0.253 4.595 4.350 -0.014 0.000 0.303 119 T C -0.332 174.436 174.700 0.115 0.000 1.030 119 T CA -0.550 61.635 62.100 0.140 0.000 1.010 119 T CB 0.665 69.652 68.868 0.198 0.000 1.007 119 T HN 0.318 nan 8.240 nan 0.000 0.532 120 E N -0.155 120.090 120.200 0.076 0.000 2.331 120 E HA 0.634 4.975 4.350 -0.014 0.000 0.275 120 E C -1.183 175.424 176.600 0.013 0.000 0.895 120 E CA -1.479 54.965 56.400 0.072 0.000 0.753 120 E CB 2.234 31.980 29.700 0.077 0.000 1.216 120 E HN 0.909 nan 8.360 nan 0.000 0.434 121 A N 2.004 124.898 122.820 0.124 0.000 2.556 121 A HA 0.838 5.150 4.320 -0.014 0.000 0.294 121 A C -0.878 176.906 177.584 0.333 0.000 1.091 121 A CA -0.867 51.273 52.037 0.172 0.000 0.704 121 A CB 1.761 20.838 19.000 0.129 0.000 1.300 121 A HN 0.771 nan 8.150 nan 0.000 0.406 122 R N 0.418 121.151 120.500 0.389 0.000 2.831 122 R HA 0.819 5.151 4.340 -0.014 0.000 0.266 122 R C -1.596 174.827 176.300 0.206 0.000 1.051 122 R CA -0.884 55.385 56.100 0.282 0.000 0.943 122 R CB 0.828 31.271 30.300 0.238 0.000 1.228 122 R HN 0.509 nan 8.270 nan 0.000 0.467 123 L N 1.976 123.294 121.223 0.158 0.000 2.375 123 L HA 0.311 4.643 4.340 -0.014 0.000 0.271 123 L C 0.721 177.694 176.870 0.171 0.000 1.107 123 L CA -0.561 54.356 54.840 0.130 0.000 0.806 123 L CB 1.716 43.828 42.059 0.087 0.000 1.146 123 L HN 0.981 nan 8.230 nan 0.000 0.447 124 S N 0.824 116.612 115.700 0.147 0.000 2.596 124 S HA 0.083 4.545 4.470 -0.014 0.000 0.262 124 S C 0.813 175.489 174.600 0.127 0.000 1.218 124 S CA -0.317 57.991 58.200 0.180 0.000 0.998 124 S CB 1.022 64.304 63.200 0.138 0.000 1.060 124 S HN 0.730 nan 8.310 nan 0.000 0.552 125 E N -0.230 120.054 120.200 0.139 0.000 2.021 125 E HA -0.005 4.337 4.350 -0.014 0.000 0.189 125 E C 1.939 178.589 176.600 0.084 0.000 0.980 125 E CA 0.636 56.983 56.400 -0.088 0.000 0.803 125 E CB -0.259 29.499 29.700 0.097 0.000 0.766 125 E HN 0.677 nan 8.360 nan 0.000 0.449 126 I N 0.713 121.401 120.570 0.197 0.000 2.530 126 I HA -0.242 3.920 4.170 -0.014 0.000 0.257 126 I C 2.116 178.208 176.117 -0.041 0.000 1.179 126 I CA 1.018 62.117 61.300 -0.335 0.000 1.440 126 I CB -0.057 37.478 38.000 -0.775 0.000 1.087 126 I HN 0.226 nan 8.210 nan 0.000 0.440 127 A N 0.567 123.426 122.820 0.064 0.000 1.908 127 A HA -0.198 4.113 4.320 -0.014 0.000 0.218 127 A C 2.369 180.018 177.584 0.110 0.000 1.181 127 A CA 1.830 53.930 52.037 0.104 0.000 0.627 127 A CB -1.588 17.456 19.000 0.073 0.000 0.818 127 A HN 0.510 nan 8.150 nan 0.000 0.445 128 G N -1.838 107.017 108.800 0.092 0.000 2.442 128 G HA2 -0.236 3.715 3.960 -0.014 0.000 0.219 128 G HA3 -0.236 3.715 3.960 -0.014 0.000 0.219 128 G C 1.451 176.390 174.900 0.064 0.000 1.141 128 G CA 1.142 46.269 45.100 0.044 0.000 0.763 128 G HN 0.632 nan 8.290 nan 0.000 0.554 129 Y N 0.335 120.621 120.300 -0.025 0.000 2.274 129 Y HA 0.026 4.567 4.550 -0.014 0.000 0.290 129 Y C 2.764 178.698 175.900 0.057 0.000 1.145 129 Y CA 0.312 58.421 58.100 0.016 0.000 1.203 129 Y CB -0.062 38.373 38.460 -0.041 0.000 0.984 129 Y HN 0.078 nan 8.280 nan 0.000 0.533 130 L N -0.457 120.889 121.223 0.206 0.000 2.046 130 L HA -0.258 4.074 4.340 -0.014 0.000 0.208 130 L C 1.991 178.872 176.870 0.019 0.000 1.077 130 L CA 1.416 56.286 54.840 0.050 0.000 0.747 130 L CB -0.602 41.454 42.059 -0.004 0.000 0.896 130 L HN 0.344 nan 8.230 nan 0.000 0.432 131 L N -0.293 120.944 121.223 0.024 0.000 2.313 131 L HA -0.064 4.268 4.340 -0.014 0.000 0.214 131 L C 1.719 178.582 176.870 -0.011 0.000 1.119 131 L CA -0.057 54.791 54.840 0.014 0.000 0.809 131 L CB -1.020 41.051 42.059 0.020 0.000 0.933 131 L HN 0.328 nan 8.230 nan 0.000 0.449 132 Q N 1.118 120.888 119.800 -0.051 0.000 2.436 132 Q HA 0.242 4.573 4.340 -0.014 0.000 0.326 132 Q C 0.860 176.823 176.000 -0.062 0.000 1.079 132 Q CA 1.310 57.052 55.803 -0.101 0.000 1.049 132 Q CB -1.248 27.365 28.738 -0.209 0.000 1.047 132 Q HN 0.604 nan 8.270 nan 0.000 0.386 133 D N 0.375 120.744 120.400 -0.050 0.000 2.839 133 D HA -0.223 4.409 4.640 -0.014 0.000 0.194 133 D C 1.123 177.404 176.300 -0.033 0.000 0.988 133 D CA 1.363 55.341 54.000 -0.036 0.000 1.009 133 D CB -2.264 38.512 40.800 -0.040 0.000 1.067 133 D HN 1.548 nan 8.370 nan 0.000 0.444 134 I N 0.383 120.952 120.570 -0.003 0.000 2.113 134 I HA 0.068 4.229 4.170 -0.014 0.000 0.242 134 I C 2.833 178.966 176.117 0.026 0.000 1.064 134 I CA 3.557 64.889 61.300 0.054 0.000 1.320 134 I CB -0.343 37.729 38.000 0.120 0.000 1.028 134 I HN 0.766 nan 8.210 nan 0.000 0.406 135 E N 0.546 120.738 120.200 -0.013 0.000 2.533 135 E HA 0.049 4.391 4.350 -0.014 0.000 0.201 135 E C 1.566 178.028 176.600 -0.231 0.000 1.097 135 E CA 1.137 57.492 56.400 -0.076 0.000 0.887 135 E CB -1.273 28.413 29.700 -0.025 0.000 0.855 135 E HN 0.669 nan 8.360 nan 0.000 0.540 136 K N 0.724 120.946 120.400 -0.297 0.000 2.861 136 K HA 0.448 4.759 4.320 -0.014 0.000 0.210 136 K C 0.552 176.660 176.600 -0.820 0.000 1.112 136 K CA 0.048 55.916 56.287 -0.699 0.000 1.076 136 K CB -0.912 31.566 32.500 -0.037 0.000 0.853 136 K HN 0.297 nan 8.250 nan 0.000 0.463 137 K N 0.855 120.891 120.400 -0.606 0.000 3.689 137 K HA -0.164 4.148 4.320 -0.014 0.000 0.276 137 K C 0.570 177.060 176.600 -0.183 0.000 0.932 137 K CA 1.032 57.105 56.287 -0.355 0.000 0.758 137 K CB -1.943 30.304 32.500 -0.422 0.000 1.500 137 K HN 0.741 nan 8.250 nan 0.000 0.448 138 T N -3.414 111.076 114.554 -0.107 0.000 3.054 138 T HA 0.285 4.627 4.350 -0.014 0.000 0.255 138 T C 0.399 175.043 174.700 -0.093 0.000 1.035 138 T CA 0.114 62.155 62.100 -0.097 0.000 0.941 138 T CB 0.920 69.731 68.868 -0.097 0.000 1.026 138 T HN 0.178 nan 8.240 nan 0.000 0.533 139 V N 2.301 122.192 119.914 -0.039 0.000 3.000 139 V HA 0.482 4.594 4.120 -0.014 0.000 0.300 139 V C -2.828 173.247 176.094 -0.032 0.000 1.251 139 V CA -2.170 60.090 62.300 -0.067 0.000 0.972 139 V CB 2.540 34.297 31.823 -0.110 0.000 1.065 139 V HN 0.038 nan 8.190 nan 0.000 0.431 140 P HA 0.224 nan 4.420 nan 0.000 0.266 140 P C -1.112 176.099 177.300 -0.147 0.000 1.215 140 P CA 0.375 63.449 63.100 -0.042 0.000 0.763 140 P CB 0.085 31.759 31.700 -0.043 0.000 0.806 141 F N 2.103 121.972 119.950 -0.136 0.000 2.432 141 F HA 0.609 5.127 4.527 -0.014 0.000 0.329 141 F C 0.930 176.628 175.800 -0.169 0.000 1.076 141 F CA -0.150 57.744 58.000 -0.177 0.000 1.018 141 F CB 1.678 40.546 39.000 -0.220 0.000 1.201 141 F HN 0.386 nan 8.300 nan 0.000 0.489 142 A N 1.438 124.257 122.820 -0.001 0.000 2.437 142 A HA 0.692 5.004 4.320 -0.014 0.000 0.288 142 A C -1.764 175.787 177.584 -0.055 0.000 1.201 142 A CA -0.728 51.297 52.037 -0.020 0.000 0.795 142 A CB 0.453 19.476 19.000 0.040 0.000 1.359 142 A HN 0.789 nan 8.150 nan 0.000 0.435 143 W N 0.864 122.206 121.300 0.071 0.000 2.283 143 W HA 0.372 5.025 4.660 -0.013 0.000 0.341 143 W C 1.012 177.547 176.519 0.025 0.000 1.206 143 W CA -0.139 57.233 57.345 0.044 0.000 1.294 143 W CB 0.841 30.315 29.460 0.024 0.000 1.154 143 W HN 0.887 nan 8.180 nan 0.000 0.613 144 N N 0.357 119.228 118.700 0.285 0.000 2.366 144 N HA 0.119 4.851 4.740 -0.014 0.000 0.277 144 N C 0.801 176.311 175.510 0.001 0.000 1.275 144 N CA -0.528 52.524 53.050 0.004 0.000 0.964 144 N CB 0.258 38.529 38.487 -0.358 0.000 1.167 144 N HN 0.472 nan 8.380 nan 0.000 0.568 145 F N -2.144 117.884 119.950 0.131 0.000 2.216 145 F HA 0.045 4.564 4.527 -0.014 0.000 0.300 145 F C 1.992 177.807 175.800 0.025 0.000 1.085 145 F CA 1.177 59.222 58.000 0.074 0.000 1.326 145 F CB -1.469 37.558 39.000 0.045 0.000 1.027 145 F HN 0.572 nan 8.300 nan 0.000 0.497 146 D N -0.705 119.775 120.400 0.134 0.000 2.349 146 D HA 0.096 4.728 4.640 -0.014 0.000 0.215 146 D C 0.798 177.065 176.300 -0.054 0.000 1.016 146 D CA 0.716 54.808 54.000 0.154 0.000 0.870 146 D CB -0.769 40.117 40.800 0.143 0.000 0.917 146 D HN 0.287 nan 8.370 nan 0.000 0.524 147 D N -1.691 118.643 120.400 -0.109 0.000 3.076 147 D HA -0.172 4.460 4.640 -0.014 0.000 0.218 147 D C 1.686 177.740 176.300 -0.409 0.000 1.156 147 D CA 1.727 55.464 54.000 -0.437 0.000 0.921 147 D CB -1.874 38.543 40.800 -0.638 0.000 1.113 147 D HN 0.645 nan 8.370 nan 0.000 0.418 148 T N -3.164 111.360 114.554 -0.051 0.000 3.065 148 T HA 0.201 4.543 4.350 -0.014 0.000 0.252 148 T C 0.581 175.418 174.700 0.228 0.000 1.099 148 T CA 0.658 62.772 62.100 0.024 0.000 1.063 148 T CB 1.063 69.907 68.868 -0.040 0.000 0.948 148 T HN 0.369 nan 8.240 nan 0.000 0.506 149 E N -0.544 119.902 120.200 0.410 0.000 2.393 149 E HA 0.477 4.819 4.350 -0.014 0.000 0.282 149 E C -1.656 175.046 176.600 0.169 0.000 1.096 149 E CA -0.608 55.944 56.400 0.252 0.000 0.866 149 E CB 1.112 30.837 29.700 0.043 0.000 1.232 149 E HN 0.234 nan 8.360 nan 0.000 0.431 150 K N 1.858 122.263 120.400 0.007 0.000 2.110 150 K HA 0.540 4.852 4.320 -0.014 0.000 0.263 150 K C -0.521 176.280 176.600 0.335 0.000 0.975 150 K CA -0.293 55.980 56.287 -0.024 0.000 0.895 150 K CB 1.644 33.916 32.500 -0.380 0.000 1.060 150 K HN 0.551 nan 8.250 nan 0.000 0.448 151 E N 1.826 122.212 120.200 0.310 0.000 2.288 151 E HA 0.506 4.848 4.350 -0.014 0.000 0.268 151 E C -2.744 173.560 176.600 -0.494 0.000 0.885 151 E CA -2.303 54.115 56.400 0.031 0.000 0.767 151 E CB 2.483 32.264 29.700 0.136 0.000 1.220 151 E HN 0.367 nan 8.360 nan 0.000 0.427 152 P HA 0.102 nan 4.420 nan 0.000 0.278 152 P C 0.248 177.131 177.300 -0.696 0.000 1.238 152 P CA -0.189 62.034 63.100 -1.461 0.000 0.794 152 P CB 1.137 32.096 31.700 -1.235 0.000 0.955 153 T N -0.775 113.469 114.554 -0.517 0.000 3.057 153 T HA 0.226 4.568 4.350 -0.014 0.000 0.254 153 T C 0.530 175.074 174.700 -0.260 0.000 1.094 153 T CA 0.216 62.148 62.100 -0.281 0.000 1.088 153 T CB -0.165 68.602 68.868 -0.169 0.000 0.934 153 T HN 0.292 nan 8.240 nan 0.000 0.497 154 V N -0.200 119.534 119.914 -0.301 0.000 3.282 154 V HA 0.517 4.629 4.120 -0.014 0.000 0.295 154 V C -1.750 174.208 176.094 -0.227 0.000 1.451 154 V CA -1.432 60.719 62.300 -0.249 0.000 1.062 154 V CB 2.135 33.818 31.823 -0.233 0.000 1.128 154 V HN 0.355 nan 8.190 nan 0.000 0.456 155 L N 3.151 124.272 121.223 -0.170 0.000 2.358 155 L HA 0.498 4.829 4.340 -0.014 0.000 0.268 155 L C -1.703 175.173 176.870 0.010 0.000 1.032 155 L CA -1.743 53.033 54.840 -0.107 0.000 0.805 155 L CB 1.636 43.635 42.059 -0.099 0.000 1.253 155 L HN 0.472 nan 8.230 nan 0.000 0.452 156 P HA -0.178 nan 4.420 nan 0.000 0.214 156 P C -0.075 177.275 177.300 0.084 0.000 1.163 156 P CA 1.545 64.661 63.100 0.026 0.000 0.889 156 P CB 0.142 31.827 31.700 -0.025 0.000 0.790 157 A N -2.328 120.511 122.820 0.032 0.000 2.611 157 A HA 0.009 4.321 4.320 -0.014 0.000 0.281 157 A C 1.363 179.023 177.584 0.127 0.000 1.396 157 A CA 0.269 52.320 52.037 0.024 0.000 0.724 157 A CB -2.063 16.974 19.000 0.061 0.000 1.126 157 A HN 0.303 nan 8.150 nan 0.000 0.384 158 A N 0.821 123.731 122.820 0.151 0.000 1.978 158 A HA 0.346 4.658 4.320 -0.014 0.000 0.220 158 A C 0.832 178.630 177.584 0.357 0.000 1.170 158 A CA 1.967 54.159 52.037 0.258 0.000 0.636 158 A CB -0.419 18.792 19.000 0.352 0.000 0.810 158 A HN 2.123 nan 8.150 nan 0.000 0.448 159 F N -3.810 116.194 119.950 0.090 0.000 2.598 159 F HA 0.727 5.246 4.527 -0.014 0.000 0.327 159 F C -3.235 172.463 175.800 -0.169 0.000 1.057 159 F CA -3.827 54.147 58.000 -0.045 0.000 0.957 159 F CB 0.684 39.580 39.000 -0.172 0.000 1.278 159 F HN -0.276 nan 8.300 nan 0.000 0.484 160 P HA 0.159 nan 4.420 nan 0.000 0.226 160 P C 0.199 177.193 177.300 -0.511 0.000 1.783 160 P CA 0.250 62.801 63.100 -0.915 0.000 0.980 160 P CB -0.060 31.077 31.700 -0.938 0.000 1.967 161 N N 1.561 119.840 118.700 -0.702 0.000 2.111 161 N HA -0.232 4.500 4.740 -0.014 0.000 0.197 161 N C 1.351 176.732 175.510 -0.215 0.000 1.011 161 N CA 1.455 54.192 53.050 -0.522 0.000 0.880 161 N CB -0.729 37.405 38.487 -0.588 0.000 1.031 161 N HN 0.221 nan 8.380 nan 0.000 0.444 162 L N -0.146 120.951 121.223 -0.210 0.000 1.955 162 L HA -0.185 4.147 4.340 -0.014 0.000 0.213 162 L C 2.211 179.047 176.870 -0.058 0.000 1.072 162 L CA 1.438 56.206 54.840 -0.121 0.000 0.755 162 L CB -0.371 41.618 42.059 -0.117 0.000 0.888 162 L HN 0.289 nan 8.230 nan 0.000 0.432 163 L N -1.181 119.994 121.223 -0.080 0.000 2.093 163 L HA -0.209 4.123 4.340 -0.014 0.000 0.208 163 L C 2.397 179.352 176.870 0.141 0.000 1.085 163 L CA 0.905 55.749 54.840 0.007 0.000 0.755 163 L CB -0.378 41.548 42.059 -0.223 0.000 0.904 163 L HN 0.175 nan 8.230 nan 0.000 0.435 164 V N -0.176 119.765 119.914 0.044 0.000 2.220 164 V HA -0.306 3.806 4.120 -0.014 0.000 0.246 164 V C 1.669 177.799 176.094 0.060 0.000 1.049 164 V CA 2.051 64.403 62.300 0.088 0.000 1.003 164 V CB -0.611 31.317 31.823 0.174 0.000 0.634 164 V HN 0.511 nan 8.190 nan 0.000 0.444 165 N N 0.036 118.766 118.700 0.050 0.000 2.322 165 N HA 0.209 4.941 4.740 -0.014 0.000 0.194 165 N C 1.016 176.533 175.510 0.012 0.000 1.126 165 N CA 0.857 53.923 53.050 0.026 0.000 0.845 165 N CB 0.407 38.915 38.487 0.034 0.000 0.976 165 N HN 0.597 nan 8.380 nan 0.000 0.475 166 G N 0.700 109.509 108.800 0.016 0.000 2.606 166 G HA2 -0.230 3.722 3.960 -0.014 0.000 0.285 166 G HA3 -0.230 3.722 3.960 -0.014 0.000 0.285 166 G C -0.402 174.517 174.900 0.032 0.000 1.311 166 G CA 0.237 45.353 45.100 0.026 0.000 0.922 166 G HN 0.454 nan 8.290 nan 0.000 0.559 167 S N -2.193 113.540 115.700 0.055 0.000 2.714 167 S HA 0.647 5.109 4.470 -0.014 0.000 0.297 167 S C -0.552 174.078 174.600 0.049 0.000 0.993 167 S CA 1.089 59.312 58.200 0.038 0.000 0.844 167 S CB 0.914 64.113 63.200 -0.001 0.000 1.043 167 S HN 2.532 nan 8.310 nan 0.000 0.457 168 T N 0.099 114.675 114.554 0.036 0.000 2.923 168 T HA 0.775 5.117 4.350 -0.014 0.000 0.311 168 T C 0.105 174.808 174.700 0.006 0.000 1.183 168 T CA 0.223 62.340 62.100 0.028 0.000 1.020 168 T CB 1.315 70.207 68.868 0.040 0.000 1.165 168 T HN 2.037 nan 8.240 nan 0.000 0.482 169 G N 2.065 110.866 108.800 0.002 0.000 2.761 169 G HA2 0.233 4.185 3.960 -0.014 0.000 0.230 169 G HA3 0.233 4.185 3.960 -0.014 0.000 0.230 169 G C -0.657 174.256 174.900 0.021 0.000 1.659 169 G CA -0.551 44.557 45.100 0.013 0.000 0.998 169 G HN 0.939 nan 8.290 nan 0.000 0.506 170 I N 2.008 122.590 120.570 0.019 0.000 2.534 170 I HA 0.589 4.751 4.170 -0.014 0.000 0.286 170 I C 0.080 176.221 176.117 0.040 0.000 1.094 170 I CA -0.689 60.632 61.300 0.035 0.000 1.055 170 I CB 2.072 40.092 38.000 0.034 0.000 1.225 170 I HN 0.329 nan 8.210 nan 0.000 0.435 171 S N 4.400 120.140 115.700 0.066 0.000 2.720 171 S HA 0.827 5.289 4.470 -0.014 0.000 0.287 171 S C -0.368 174.299 174.600 0.112 0.000 1.168 171 S CA -0.845 57.395 58.200 0.067 0.000 0.832 171 S CB 1.745 64.973 63.200 0.048 0.000 1.166 171 S HN 0.683 nan 8.310 nan 0.000 0.493 172 A N 0.132 123.022 122.820 0.116 0.000 2.522 172 A HA 0.521 4.833 4.320 -0.014 0.000 0.256 172 A C 1.603 179.287 177.584 0.166 0.000 1.086 172 A CA 0.472 52.601 52.037 0.154 0.000 0.763 172 A CB -1.674 17.388 19.000 0.104 0.000 1.024 172 A HN 2.535 nan 8.150 nan 0.000 0.502 173 G N 1.635 110.488 108.800 0.088 0.000 2.435 173 G HA2 -0.313 3.639 3.960 -0.014 0.000 0.245 173 G HA3 -0.313 3.639 3.960 -0.014 0.000 0.245 173 G C 0.109 174.813 174.900 -0.326 0.000 1.073 173 G CA 1.080 46.115 45.100 -0.109 0.000 0.638 173 G HN 0.967 nan 8.290 nan 0.000 0.521 174 Y N 0.823 121.147 120.300 0.041 0.000 2.485 174 Y HA 0.735 5.277 4.550 -0.014 0.000 0.345 174 Y C 0.433 176.346 175.900 0.021 0.000 0.998 174 Y CA -0.341 57.776 58.100 0.028 0.000 1.059 174 Y CB 2.265 40.736 38.460 0.018 0.000 1.234 174 Y HN 0.603 nan 8.280 nan 0.000 0.461 175 A N 0.970 123.889 122.820 0.165 0.000 2.479 175 A HA 0.873 5.185 4.320 -0.014 0.000 0.296 175 A C -1.047 176.592 177.584 0.093 0.000 1.121 175 A CA -0.770 51.327 52.037 0.100 0.000 0.743 175 A CB 2.070 21.105 19.000 0.058 0.000 1.323 175 A HN 0.571 nan 8.150 nan 0.000 0.415 176 T N 0.025 114.614 114.554 0.059 0.000 2.933 176 T HA 0.601 4.943 4.350 -0.014 0.000 0.305 176 T C -2.077 172.645 174.700 0.036 0.000 1.092 176 T CA -0.289 61.843 62.100 0.054 0.000 1.008 176 T CB 1.130 70.025 68.868 0.045 0.000 1.102 176 T HN 0.630 nan 8.240 nan 0.000 0.469 177 D N 2.403 122.826 120.400 0.038 0.000 2.788 177 D HA 0.592 5.224 4.640 -0.014 0.000 0.247 177 D C -1.029 175.315 176.300 0.073 0.000 1.236 177 D CA -0.161 53.861 54.000 0.037 0.000 0.898 177 D CB 1.505 42.267 40.800 -0.063 0.000 1.401 177 D HN 0.370 nan 8.370 nan 0.000 0.549 178 I N 3.428 124.058 120.570 0.101 0.000 2.447 178 I HA 0.353 4.515 4.170 -0.014 0.000 0.287 178 I C -2.397 173.736 176.117 0.028 0.000 1.023 178 I CA -2.179 59.166 61.300 0.075 0.000 1.083 178 I CB 2.276 40.329 38.000 0.088 0.000 1.245 178 I HN 0.103 nan 8.210 nan 0.000 0.434 179 P HA 0.249 nan 4.420 nan 0.000 0.275 179 P C -2.564 174.406 177.300 -0.549 0.000 1.227 179 P CA -1.483 61.297 63.100 -0.534 0.000 0.781 179 P CB -0.126 30.947 31.700 -1.044 0.000 0.906 180 P HA 0.120 nan 4.420 nan 0.000 0.269 180 P C -0.732 176.179 177.300 -0.649 0.000 1.217 180 P CA 0.534 63.398 63.100 -0.393 0.000 0.783 180 P CB 0.284 31.787 31.700 -0.329 0.000 0.898 181 H N -1.149 117.826 119.070 -0.159 0.000 2.928 181 H HA 0.314 4.862 4.556 -0.013 0.000 0.371 181 H C -0.000 175.274 175.328 -0.090 0.000 1.186 181 H CA -0.796 55.173 56.048 -0.133 0.000 1.134 181 H CB 0.799 30.507 29.762 -0.089 0.000 1.824 181 H HN 0.225 nan 8.280 nan 0.000 0.554 182 N N 2.416 121.147 118.700 0.053 0.000 2.400 182 N HA -0.068 4.663 4.740 -0.014 0.000 0.278 182 N C 1.100 176.624 175.510 0.024 0.000 1.247 182 N CA 0.243 53.305 53.050 0.020 0.000 0.970 182 N CB 0.070 38.563 38.487 0.011 0.000 1.312 182 N HN 0.714 nan 8.380 nan 0.000 0.488 183 L N 4.044 125.273 121.223 0.009 0.000 2.082 183 L HA -0.385 3.946 4.340 -0.014 0.000 0.223 183 L C 1.933 178.803 176.870 0.001 0.000 1.086 183 L CA 2.397 57.235 54.840 -0.004 0.000 0.793 183 L CB -0.443 41.577 42.059 -0.066 0.000 0.896 183 L HN 0.642 nan 8.230 nan 0.000 0.441 184 A N -0.379 122.446 122.820 0.008 0.000 1.841 184 A HA -0.301 4.011 4.320 -0.014 0.000 0.216 184 A C 1.981 179.589 177.584 0.041 0.000 1.199 184 A CA 2.105 54.156 52.037 0.024 0.000 0.621 184 A CB -0.924 18.091 19.000 0.026 0.000 0.835 184 A HN 0.662 nan 8.150 nan 0.000 0.445 185 E N -0.406 119.821 120.200 0.046 0.000 2.114 185 E HA -0.186 4.155 4.350 -0.014 0.000 0.199 185 E C 1.971 178.595 176.600 0.041 0.000 1.008 185 E CA 1.442 57.883 56.400 0.068 0.000 0.810 185 E CB -0.544 29.191 29.700 0.058 0.000 0.739 185 E HN 0.374 nan 8.360 nan 0.000 0.456 186 V N 1.916 121.828 119.914 -0.005 0.000 2.255 186 V HA -0.286 3.826 4.120 -0.014 0.000 0.247 186 V C 2.333 178.383 176.094 -0.074 0.000 1.051 186 V CA 1.837 64.093 62.300 -0.072 0.000 1.018 186 V CB -0.467 31.301 31.823 -0.091 0.000 0.641 186 V HN 0.289 nan 8.190 nan 0.000 0.445 187 I N -0.102 120.444 120.570 -0.040 0.000 2.208 187 I HA -0.252 3.910 4.170 -0.014 0.000 0.245 187 I C 2.309 178.407 176.117 -0.032 0.000 1.097 187 I CA 1.640 62.923 61.300 -0.028 0.000 1.363 187 I CB -0.773 37.233 38.000 0.010 0.000 1.051 187 I HN 0.333 nan 8.210 nan 0.000 0.413 188 D N 1.413 121.815 120.400 0.004 0.000 2.126 188 D HA -0.204 4.428 4.640 -0.014 0.000 0.190 188 D C 2.273 178.376 176.300 -0.330 0.000 1.001 188 D CA 1.883 55.873 54.000 -0.017 0.000 0.841 188 D CB -0.208 40.779 40.800 0.312 0.000 0.949 188 D HN 0.375 nan 8.370 nan 0.000 0.446 189 A N 0.988 123.688 122.820 -0.200 0.000 1.865 189 A HA -0.097 4.215 4.320 -0.014 0.000 0.217 189 A C 2.351 179.822 177.584 -0.189 0.000 1.191 189 A CA 2.740 54.622 52.037 -0.258 0.000 0.623 189 A CB -0.986 17.942 19.000 -0.121 0.000 0.826 189 A HN 0.253 nan 8.150 nan 0.000 0.444 190 A N -0.401 122.352 122.820 -0.112 0.000 1.873 190 A HA -0.103 4.209 4.320 -0.014 0.000 0.218 190 A C 2.262 179.838 177.584 -0.013 0.000 1.193 190 A CA 2.311 54.330 52.037 -0.031 0.000 0.629 190 A CB -1.249 17.754 19.000 0.005 0.000 0.826 190 A HN 0.569 nan 8.150 nan 0.000 0.447 191 V N -1.453 118.432 119.914 -0.047 0.000 2.255 191 V HA -0.317 3.795 4.120 -0.014 0.000 0.247 191 V C 2.373 178.424 176.094 -0.071 0.000 1.051 191 V CA 2.254 64.531 62.300 -0.039 0.000 1.018 191 V CB -1.324 30.472 31.823 -0.044 0.000 0.641 191 V HN 0.666 nan 8.190 nan 0.000 0.445 192 Y N 0.218 120.319 120.300 -0.332 0.000 2.081 192 Y HA -0.301 4.242 4.550 -0.011 0.000 0.280 192 Y C 2.610 178.443 175.900 -0.111 0.000 1.163 192 Y CA 2.052 59.953 58.100 -0.332 0.000 1.135 192 Y CB -0.333 37.687 38.460 -0.733 0.000 0.970 192 Y HN 0.098 nan 8.280 nan 0.000 0.498 193 M N -0.626 119.070 119.600 0.161 0.000 2.149 193 M HA -0.264 4.208 4.480 -0.014 0.000 0.261 193 M C 2.114 178.431 176.300 0.027 0.000 1.064 193 M CA 1.919 57.298 55.300 0.132 0.000 1.102 193 M CB -0.483 32.163 32.600 0.076 0.000 1.369 193 M HN 0.364 nan 8.290 nan 0.000 0.408 194 I N 0.083 120.656 120.570 0.005 0.000 2.208 194 I HA -0.353 3.809 4.170 -0.014 0.000 0.245 194 I C 1.920 177.954 176.117 -0.138 0.000 1.097 194 I CA 1.303 62.589 61.300 -0.023 0.000 1.363 194 I CB -0.502 37.529 38.000 0.051 0.000 1.051 194 I HN 0.283 nan 8.210 nan 0.000 0.413 195 D N -0.323 119.997 120.400 -0.133 0.000 2.106 195 D HA -0.087 4.545 4.640 -0.014 0.000 0.203 195 D C 0.902 176.980 176.300 -0.371 0.000 0.977 195 D CA 1.318 55.170 54.000 -0.246 0.000 0.844 195 D CB -0.325 40.347 40.800 -0.213 0.000 1.002 195 D HN 0.422 nan 8.370 nan 0.000 0.461 196 H N 0.026 118.870 119.070 -0.376 0.000 2.508 196 H HA 0.256 4.807 4.556 -0.009 0.000 0.224 196 H C -1.755 173.539 175.328 -0.057 0.000 1.723 196 H CA -2.007 53.911 56.048 -0.216 0.000 1.251 196 H CB 0.478 30.104 29.762 -0.227 0.000 1.627 196 H HN 0.043 nan 8.280 nan 0.000 0.543 197 P HA -0.173 nan 4.420 nan 0.000 0.216 197 P C 1.079 178.407 177.300 0.047 0.000 1.154 197 P CA 1.723 64.827 63.100 0.008 0.000 0.865 197 P CB 0.050 31.714 31.700 -0.059 0.000 0.789 198 T N -2.548 112.034 114.554 0.047 0.000 3.829 198 T HA 0.321 4.663 4.350 -0.014 0.000 0.251 198 T C 0.674 175.427 174.700 0.088 0.000 1.030 198 T CA -0.167 61.965 62.100 0.053 0.000 0.954 198 T CB -1.236 67.654 68.868 0.038 0.000 1.120 198 T HN 0.070 nan 8.240 nan 0.000 0.633 199 A N 0.824 123.712 122.820 0.114 0.000 2.409 199 A HA 0.614 4.926 4.320 -0.014 0.000 0.262 199 A C 0.730 178.349 177.584 0.059 0.000 1.113 199 A CA -0.697 51.421 52.037 0.135 0.000 0.790 199 A CB -0.041 19.074 19.000 0.190 0.000 1.046 199 A HN 0.793 nan 8.150 nan 0.000 0.496 200 K N 2.054 122.477 120.400 0.040 0.000 2.185 200 K HA 0.496 4.808 4.320 -0.014 0.000 0.271 200 K C 0.953 177.546 176.600 -0.011 0.000 1.013 200 K CA -0.132 56.163 56.287 0.014 0.000 0.943 200 K CB 0.139 32.646 32.500 0.013 0.000 0.998 200 K HN 0.682 nan 8.250 nan 0.000 0.468 201 I N 0.739 121.307 120.570 -0.004 0.000 2.151 201 I HA -0.301 3.861 4.170 -0.014 0.000 0.243 201 I C 1.468 177.579 176.117 -0.010 0.000 1.080 201 I CA 1.731 63.029 61.300 -0.004 0.000 1.339 201 I CB -0.021 37.993 38.000 0.023 0.000 1.039 201 I HN 0.799 nan 8.210 nan 0.000 0.409 202 D N 1.195 121.589 120.400 -0.011 0.000 2.133 202 D HA -0.245 4.387 4.640 -0.014 0.000 0.192 202 D C 2.318 178.589 176.300 -0.048 0.000 1.001 202 D CA 2.238 56.225 54.000 -0.021 0.000 0.844 202 D CB -0.267 40.521 40.800 -0.020 0.000 0.944 202 D HN 0.389 nan 8.370 nan 0.000 0.447 203 K N 0.842 121.197 120.400 -0.075 0.000 2.057 203 K HA -0.006 4.305 4.320 -0.014 0.000 0.206 203 K C 2.393 178.915 176.600 -0.130 0.000 1.050 203 K CA 0.787 56.989 56.287 -0.142 0.000 0.935 203 K CB -1.135 31.236 32.500 -0.215 0.000 0.715 203 K HN 0.190 nan 8.250 nan 0.000 0.439 204 L N 0.176 121.334 121.223 -0.108 0.000 2.079 204 L HA -0.191 4.141 4.340 -0.014 0.000 0.210 204 L C 2.925 179.807 176.870 0.020 0.000 1.081 204 L CA 1.130 55.937 54.840 -0.055 0.000 0.752 204 L CB -0.448 41.561 42.059 -0.084 0.000 0.896 204 L HN 0.372 nan 8.230 nan 0.000 0.433 205 M N -0.315 119.288 119.600 0.004 0.000 2.149 205 M HA -0.214 4.258 4.480 -0.014 0.000 0.261 205 M C 2.658 178.952 176.300 -0.010 0.000 1.064 205 M CA 2.226 57.550 55.300 0.039 0.000 1.102 205 M CB -1.182 31.443 32.600 0.042 0.000 1.369 205 M HN 0.426 nan 8.290 nan 0.000 0.408 206 E N 0.282 120.431 120.200 -0.085 0.000 2.130 206 E HA -0.205 4.137 4.350 -0.014 0.000 0.196 206 E C 1.619 178.015 176.600 -0.339 0.000 0.998 206 E CA 1.752 58.013 56.400 -0.231 0.000 0.806 206 E CB -1.085 28.409 29.700 -0.343 0.000 0.738 206 E HN 0.534 nan 8.360 nan 0.000 0.459 207 F N -0.073 119.810 119.950 -0.112 0.000 2.085 207 F HA 0.365 4.882 4.527 -0.016 0.000 0.284 207 F C 2.037 177.802 175.800 -0.059 0.000 1.127 207 F CA 0.948 58.898 58.000 -0.083 0.000 1.164 207 F CB -0.478 38.464 39.000 -0.097 0.000 1.035 207 F HN 0.249 nan 8.300 nan 0.000 0.481 208 L N 1.507 122.807 121.223 0.128 0.000 2.401 208 L HA 0.378 4.710 4.340 -0.014 0.000 0.283 208 L C -2.156 174.785 176.870 0.119 0.000 1.151 208 L CA -1.250 53.617 54.840 0.044 0.000 0.942 208 L CB -1.271 40.710 42.059 -0.129 0.000 1.283 208 L HN -0.052 nan 8.230 nan 0.000 0.442 209 P HA 0.297 nan 4.420 nan 0.000 0.249 209 P C 0.747 178.147 177.300 0.167 0.000 1.229 209 P CA 0.903 64.072 63.100 0.116 0.000 0.788 209 P CB 0.427 32.147 31.700 0.034 0.000 1.072 210 G N -0.938 108.047 108.800 0.307 0.000 2.339 210 G HA2 0.064 4.016 3.960 -0.014 0.000 0.381 210 G HA3 0.064 4.016 3.960 -0.014 0.000 0.381 210 G C -3.408 171.615 174.900 0.205 0.000 1.400 210 G CA -1.057 44.187 45.100 0.241 0.000 1.002 210 G HN -0.349 nan 8.290 nan 0.000 0.633 211 P HA 0.279 nan 4.420 nan 0.000 0.266 211 P C -0.856 176.104 177.300 -0.567 0.000 1.195 211 P CA 0.190 62.936 63.100 -0.589 0.000 0.768 211 P CB 0.689 31.786 31.700 -1.005 0.000 0.838 212 D N 2.343 122.407 120.400 -0.559 0.000 2.414 212 D HA 0.302 4.934 4.640 -0.014 0.000 0.232 212 D C -0.888 175.129 176.300 -0.472 0.000 1.070 212 D CA -0.420 53.347 54.000 -0.388 0.000 0.839 212 D CB 0.019 40.720 40.800 -0.165 0.000 1.079 212 D HN -0.005 nan 8.370 nan 0.000 0.521 213 F N 3.681 123.472 119.950 -0.265 0.000 2.375 213 F HA 0.303 4.823 4.527 -0.013 0.000 0.333 213 F C -1.035 174.688 175.800 -0.129 0.000 1.104 213 F CA -2.271 55.544 58.000 -0.309 0.000 1.149 213 F CB 0.987 39.835 39.000 -0.254 0.000 1.190 213 F HN 0.302 nan 8.300 nan 0.000 0.533 214 P HA -0.067 nan 4.420 nan 0.000 0.225 214 P C 0.970 178.378 177.300 0.180 0.000 1.156 214 P CA 1.140 64.328 63.100 0.146 0.000 0.787 214 P CB -0.077 31.724 31.700 0.168 0.000 0.802 215 T N -4.194 110.497 114.554 0.228 0.000 3.278 215 T HA 0.475 4.817 4.350 -0.014 0.000 0.251 215 T C 1.249 176.027 174.700 0.130 0.000 1.039 215 T CA 0.115 62.321 62.100 0.176 0.000 0.935 215 T CB -1.015 67.954 68.868 0.169 0.000 1.034 215 T HN 0.232 nan 8.240 nan 0.000 0.575 216 G N 2.008 110.887 108.800 0.132 0.000 2.634 216 G HA2 0.101 4.052 3.960 -0.014 0.000 0.318 216 G HA3 0.101 4.052 3.960 -0.014 0.000 0.318 216 G C 0.399 175.375 174.900 0.127 0.000 1.207 216 G CA 0.989 46.150 45.100 0.102 0.000 0.987 216 G HN 2.109 nan 8.290 nan 0.000 0.547 217 A N -2.370 120.500 122.820 0.082 0.000 3.682 217 A HA 0.165 4.477 4.320 -0.014 0.000 0.628 217 A C -0.090 177.536 177.584 0.071 0.000 0.718 217 A CA 0.897 52.976 52.037 0.070 0.000 0.282 217 A CB -1.277 17.770 19.000 0.078 0.000 3.621 217 A HN 2.037 nan 8.150 nan 0.000 0.523 218 I N -0.064 120.534 120.570 0.048 0.000 2.404 218 I HA 0.581 4.743 4.170 -0.014 0.000 0.293 218 I C -0.103 176.045 176.117 0.051 0.000 0.992 218 I CA -0.371 60.954 61.300 0.041 0.000 1.149 218 I CB 1.599 39.614 38.000 0.026 0.000 1.315 218 I HN 0.515 nan 8.210 nan 0.000 0.446 219 I N 5.577 126.176 120.570 0.047 0.000 2.406 219 I HA 0.497 4.659 4.170 -0.014 0.000 0.290 219 I C 0.084 176.215 176.117 0.024 0.000 0.999 219 I CA -0.241 61.090 61.300 0.052 0.000 1.124 219 I CB 1.749 39.763 38.000 0.023 0.000 1.289 219 I HN 0.695 nan 8.210 nan 0.000 0.441 220 Q N 3.992 123.810 119.800 0.030 0.000 2.310 220 Q HA 0.683 5.015 4.340 -0.014 0.000 0.270 220 Q C -0.054 175.953 176.000 0.011 0.000 1.025 220 Q CA -0.360 55.453 55.803 0.016 0.000 0.772 220 Q CB 1.944 30.696 28.738 0.024 0.000 1.253 220 Q HN 1.048 nan 8.270 nan 0.000 0.450 221 G N -0.171 108.620 108.800 -0.014 0.000 2.812 221 G HA2 0.442 4.394 3.960 -0.014 0.000 0.232 221 G HA3 0.442 4.394 3.960 -0.014 0.000 0.232 221 G C 0.698 175.554 174.900 -0.073 0.000 2.283 221 G CA 0.808 45.890 45.100 -0.031 0.000 0.929 221 G HN 1.476 nan 8.290 nan 0.000 0.471 222 R N -0.432 120.027 120.500 -0.068 0.000 2.119 222 R HA -0.060 4.272 4.340 -0.014 0.000 0.246 222 R C 2.234 178.470 176.300 -0.108 0.000 1.146 222 R CA 3.301 59.347 56.100 -0.090 0.000 0.962 222 R CB -1.815 28.449 30.300 -0.060 0.000 0.863 222 R HN 1.369 nan 8.270 nan 0.000 0.442 223 D N -0.734 119.619 120.400 -0.079 0.000 2.088 223 D HA -0.122 4.510 4.640 -0.014 0.000 0.191 223 D C 2.363 178.599 176.300 -0.107 0.000 0.992 223 D CA 3.021 56.976 54.000 -0.075 0.000 0.831 223 D CB -0.923 39.848 40.800 -0.048 0.000 0.973 223 D HN 0.767 nan 8.370 nan 0.000 0.447 224 E N 0.055 120.189 120.200 -0.110 0.000 2.153 224 E HA -0.031 4.311 4.350 -0.014 0.000 0.194 224 E C 2.138 178.572 176.600 -0.277 0.000 0.988 224 E CA 1.060 57.375 56.400 -0.141 0.000 0.811 224 E CB -0.684 28.962 29.700 -0.089 0.000 0.746 224 E HN 0.735 nan 8.360 nan 0.000 0.466 225 I N 0.675 121.044 120.570 -0.335 0.000 2.163 225 I HA -0.264 3.898 4.170 -0.014 0.000 0.243 225 I C 3.268 179.022 176.117 -0.604 0.000 1.085 225 I CA 2.217 63.154 61.300 -0.604 0.000 1.347 225 I CB -0.711 36.978 38.000 -0.518 0.000 1.044 225 I HN 0.490 nan 8.210 nan 0.000 0.408 226 K N 1.332 121.538 120.400 -0.323 0.000 2.044 226 K HA -0.266 4.045 4.320 -0.014 0.000 0.210 226 K C 2.440 178.961 176.600 -0.132 0.000 1.049 226 K CA 2.414 58.602 56.287 -0.165 0.000 0.927 226 K CB -1.556 30.895 32.500 -0.081 0.000 0.713 226 K HN 0.488 nan 8.250 nan 0.000 0.443 227 K N 0.468 120.776 120.400 -0.153 0.000 2.063 227 K HA 0.185 4.497 4.320 -0.014 0.000 0.208 227 K C 2.723 179.254 176.600 -0.115 0.000 1.048 227 K CA 2.038 58.263 56.287 -0.104 0.000 0.928 227 K CB -1.361 31.082 32.500 -0.094 0.000 0.713 227 K HN 0.870 nan 8.250 nan 0.000 0.442 228 A N 0.034 122.692 122.820 -0.271 0.000 1.865 228 A HA -0.064 4.248 4.320 -0.014 0.000 0.217 228 A C 2.356 179.927 177.584 -0.021 0.000 1.191 228 A CA 1.722 53.580 52.037 -0.298 0.000 0.623 228 A CB -0.655 17.701 19.000 -1.073 0.000 0.826 228 A HN 0.615 nan 8.150 nan 0.000 0.444 229 Y N -0.042 120.158 120.300 -0.167 0.000 2.274 229 Y HA -0.052 4.490 4.550 -0.013 0.000 0.290 229 Y C 3.031 178.908 175.900 -0.039 0.000 1.145 229 Y CA 1.100 59.158 58.100 -0.069 0.000 1.203 229 Y CB -1.197 37.216 38.460 -0.078 0.000 0.984 229 Y HN 0.592 nan 8.280 nan 0.000 0.533 230 E N 0.118 120.383 120.200 0.108 0.000 2.005 230 E HA -0.156 4.186 4.350 -0.014 0.000 0.191 230 E C 2.210 178.841 176.600 0.052 0.000 0.987 230 E CA 2.153 58.588 56.400 0.058 0.000 0.814 230 E CB -1.389 28.328 29.700 0.028 0.000 0.772 230 E HN 0.496 nan 8.360 nan 0.000 0.453 231 T N -4.361 110.219 114.554 0.043 0.000 2.896 231 T HA 0.351 4.692 4.350 -0.014 0.000 0.263 231 T C 1.961 176.706 174.700 0.075 0.000 1.050 231 T CA 1.824 63.953 62.100 0.049 0.000 1.140 231 T CB 0.247 69.137 68.868 0.036 0.000 0.877 231 T HN 1.599 nan 8.240 nan 0.000 0.457 232 G N 0.590 109.451 108.800 0.102 0.000 2.211 232 G HA2 -0.131 3.821 3.960 -0.014 0.000 0.201 232 G HA3 -0.131 3.821 3.960 -0.014 0.000 0.201 232 G C -0.074 174.937 174.900 0.185 0.000 0.997 232 G CA -0.075 45.117 45.100 0.153 0.000 0.652 232 G HN 0.708 nan 8.290 nan 0.000 0.500 233 K N 0.002 120.479 120.400 0.129 0.000 2.371 233 K HA 0.667 4.979 4.320 -0.014 0.000 0.251 233 K C -0.062 176.581 176.600 0.071 0.000 0.934 233 K CA -0.092 56.278 56.287 0.139 0.000 0.798 233 K CB 2.200 34.759 32.500 0.098 0.000 1.204 233 K HN 0.647 nan 8.250 nan 0.000 0.427 234 G N -0.236 108.634 108.800 0.117 0.000 2.601 234 G HA2 0.625 4.577 3.960 -0.014 0.000 0.291 234 G HA3 0.625 4.577 3.960 -0.014 0.000 0.291 234 G C -1.857 173.125 174.900 0.137 0.000 1.456 234 G CA -0.791 44.313 45.100 0.006 0.000 0.804 234 G HN 0.597 nan 8.290 nan 0.000 0.499 235 R N -0.706 119.841 120.500 0.078 0.000 2.561 235 R HA 0.923 5.255 4.340 -0.014 0.000 0.297 235 R C -1.197 175.178 176.300 0.125 0.000 0.969 235 R CA -0.566 55.617 56.100 0.139 0.000 0.879 235 R CB 1.801 32.151 30.300 0.083 0.000 1.178 235 R HN 1.158 nan 8.270 nan 0.000 0.445 236 V N 1.589 121.638 119.914 0.224 0.000 3.001 236 V HA 0.721 4.833 4.120 -0.014 0.000 0.314 236 V C -0.384 175.811 176.094 0.168 0.000 1.099 236 V CA -0.856 61.558 62.300 0.190 0.000 0.989 236 V CB 2.520 34.527 31.823 0.307 0.000 1.040 236 V HN 0.706 nan 8.190 nan 0.000 0.434 237 V N 2.928 122.908 119.914 0.111 0.000 2.483 237 V HA 0.589 4.701 4.120 -0.014 0.000 0.295 237 V C -0.524 175.619 176.094 0.082 0.000 1.035 237 V CA -0.538 61.810 62.300 0.079 0.000 0.896 237 V CB 1.771 33.619 31.823 0.041 0.000 0.986 237 V HN 0.556 nan 8.190 nan 0.000 0.447 238 V N 4.107 124.051 119.914 0.051 0.000 2.483 238 V HA 0.822 4.934 4.120 -0.014 0.000 0.297 238 V C 0.249 176.285 176.094 -0.096 0.000 1.027 238 V CA -0.559 61.761 62.300 0.032 0.000 0.855 238 V CB 1.559 33.420 31.823 0.064 0.000 0.995 238 V HN 1.022 nan 8.190 nan 0.000 0.424 239 R N 2.358 122.781 120.500 -0.127 0.000 2.480 239 R HA 0.764 5.095 4.340 -0.014 0.000 0.306 239 R C 0.341 176.522 176.300 -0.198 0.000 0.958 239 R CA -0.118 55.798 56.100 -0.307 0.000 0.861 239 R CB 1.154 31.231 30.300 -0.372 0.000 1.171 239 R HN 1.028 nan 8.270 nan 0.000 0.445 240 S N 0.903 116.462 115.700 -0.235 0.000 2.550 240 S HA 0.032 4.494 4.470 -0.014 0.000 0.285 240 S C 0.286 174.878 174.600 -0.014 0.000 1.326 240 S CA -0.149 57.995 58.200 -0.094 0.000 1.037 240 S CB 0.492 63.649 63.200 -0.071 0.000 0.838 240 S HN 0.766 nan 8.310 nan 0.000 0.519 241 K N 0.928 121.342 120.400 0.023 0.000 2.248 241 K HA 0.486 4.798 4.320 -0.014 0.000 0.281 241 K C -0.040 176.602 176.600 0.070 0.000 1.054 241 K CA -0.090 56.228 56.287 0.051 0.000 0.903 241 K CB 0.172 32.696 32.500 0.039 0.000 1.077 241 K HN 0.857 nan 8.250 nan 0.000 0.474 242 T N 1.802 116.415 114.554 0.098 0.000 2.824 242 T HA 0.569 4.910 4.350 -0.014 0.000 0.280 242 T C -0.371 174.368 174.700 0.064 0.000 0.995 242 T CA -0.583 61.576 62.100 0.099 0.000 1.009 242 T CB 1.178 70.138 68.868 0.153 0.000 0.955 242 T HN 0.690 nan 8.240 nan 0.000 0.452 243 E N -0.103 120.126 120.200 0.047 0.000 2.288 243 E HA 0.827 5.169 4.350 -0.014 0.000 0.268 243 E C -0.655 175.959 176.600 0.024 0.000 0.885 243 E CA -0.356 56.063 56.400 0.032 0.000 0.767 243 E CB 1.215 30.931 29.700 0.026 0.000 1.220 243 E HN 1.795 nan 8.360 nan 0.000 0.427 244 I N 1.019 121.599 120.570 0.017 0.000 2.389 244 I HA 0.793 4.955 4.170 -0.014 0.000 0.288 244 I C -0.092 176.030 176.117 0.008 0.000 0.999 244 I CA -0.791 60.515 61.300 0.011 0.000 1.129 244 I CB 0.811 38.814 38.000 0.005 0.000 1.288 244 I HN 0.693 nan 8.210 nan 0.000 0.444 245 E N 4.014 124.218 120.200 0.007 0.000 2.227 245 E HA 0.795 5.137 4.350 -0.014 0.000 0.268 245 E C 0.008 176.610 176.600 0.004 0.000 0.907 245 E CA -0.428 55.976 56.400 0.006 0.000 0.786 245 E CB 2.035 31.739 29.700 0.006 0.000 1.191 245 E HN 0.951 nan 8.360 nan 0.000 0.411 254 I N 3.671 124.248 120.570 0.011 0.000 2.339 254 I HA 0.549 4.711 4.170 -0.014 0.000 0.290 254 I C -0.416 175.714 176.117 0.022 0.000 0.994 254 I CA -1.282 60.028 61.300 0.017 0.000 1.191 254 I CB 1.447 39.460 38.000 0.022 0.000 1.343 254 I HN 0.355 nan 8.210 nan 0.000 0.458 255 V N 6.782 126.710 119.914 0.024 0.000 2.398 255 V HA 0.497 4.609 4.120 -0.014 0.000 0.286 255 V C 0.103 176.215 176.094 0.031 0.000 1.026 255 V CA -0.535 61.778 62.300 0.022 0.000 0.868 255 V CB 1.841 33.675 31.823 0.018 0.000 0.982 255 V HN 0.498 nan 8.190 nan 0.000 0.443 256 I N 4.305 124.891 120.570 0.027 0.000 2.378 256 I HA 0.476 4.638 4.170 -0.014 0.000 0.291 256 I C 0.680 176.807 176.117 0.018 0.000 0.992 256 I CA -0.230 61.089 61.300 0.031 0.000 1.154 256 I CB 1.978 39.996 38.000 0.031 0.000 1.315 256 I HN 0.787 nan 8.210 nan 0.000 0.448 257 T N -0.263 114.303 114.554 0.020 0.000 3.275 257 T HA 0.465 4.807 4.350 -0.014 0.000 0.298 257 T C 0.015 174.724 174.700 0.015 0.000 0.988 257 T CA 0.078 62.187 62.100 0.014 0.000 0.936 257 T CB 0.226 69.106 68.868 0.019 0.000 1.159 257 T HN 0.787 nan 8.240 nan 0.000 0.519 258 E N 0.879 121.087 120.200 0.013 0.000 2.422 258 E HA 0.671 5.013 4.350 -0.014 0.000 0.289 258 E C -1.070 175.528 176.600 -0.003 0.000 0.985 258 E CA -0.879 55.529 56.400 0.013 0.000 0.812 258 E CB 0.798 30.514 29.700 0.026 0.000 1.226 258 E HN 0.832 nan 8.360 nan 0.000 0.419 259 I N -2.138 118.424 120.570 -0.014 0.000 3.206 259 I HA 0.923 5.085 4.170 -0.014 0.000 0.313 259 I C -2.655 173.431 176.117 -0.051 0.000 1.103 259 I CA -3.211 58.065 61.300 -0.041 0.000 0.985 259 I CB 2.508 40.476 38.000 -0.054 0.000 1.240 259 I HN 0.250 nan 8.210 nan 0.000 0.464 260 P HA 0.103 nan 4.420 nan 0.000 0.276 260 P C -0.932 176.275 177.300 -0.155 0.000 1.235 260 P CA 0.147 63.170 63.100 -0.129 0.000 0.772 260 P CB 0.120 31.746 31.700 -0.123 0.000 0.871 261 Y N 3.540 123.549 120.300 -0.485 0.000 3.214 261 Y HA -0.291 4.251 4.550 -0.013 0.000 0.351 261 Y C 1.526 177.270 175.900 -0.260 0.000 1.262 261 Y CA 1.193 58.987 58.100 -0.510 0.000 1.541 261 Y CB -0.253 37.433 38.460 -1.290 0.000 1.211 261 Y HN 0.686 nan 8.280 nan 0.000 0.637 262 E N 1.141 120.887 120.200 -0.758 0.000 3.065 262 E HA -0.288 4.054 4.350 -0.014 0.000 0.277 262 E C -0.629 175.834 176.600 -0.229 0.000 1.008 262 E CA 0.592 56.672 56.400 -0.533 0.000 0.864 262 E CB -0.836 28.578 29.700 -0.478 0.000 1.439 262 E HN 0.312 nan 8.360 nan 0.000 0.445 263 I N 1.186 121.654 120.570 -0.170 0.000 2.603 263 I HA 0.183 4.345 4.170 -0.014 0.000 0.300 263 I C 0.222 176.277 176.117 -0.103 0.000 1.017 263 I CA -0.522 60.709 61.300 -0.115 0.000 1.098 263 I CB 1.659 39.596 38.000 -0.105 0.000 1.279 263 I HN -0.041 nan 8.210 nan 0.000 0.437 264 N N 6.379 125.025 118.700 -0.090 0.000 2.719 264 N HA 0.024 4.756 4.740 -0.014 0.000 0.243 264 N C 1.021 176.471 175.510 -0.099 0.000 1.104 264 N CA -0.028 52.965 53.050 -0.095 0.000 0.981 264 N CB 0.479 38.924 38.487 -0.071 0.000 1.290 264 N HN 0.603 nan 8.380 nan 0.000 0.513 265 K N 2.616 122.941 120.400 -0.125 0.000 2.117 265 K HA -0.313 3.999 4.320 -0.014 0.000 0.215 265 K C 1.556 178.104 176.600 -0.087 0.000 1.053 265 K CA 2.129 58.350 56.287 -0.109 0.000 0.935 265 K CB -0.006 32.410 32.500 -0.141 0.000 0.719 265 K HN 0.552 nan 8.250 nan 0.000 0.460 266 A N 1.221 123.985 122.820 -0.093 0.000 1.834 266 A HA -0.259 4.053 4.320 -0.014 0.000 0.216 266 A C 1.743 179.296 177.584 -0.051 0.000 1.203 266 A CA 2.213 54.208 52.037 -0.070 0.000 0.621 266 A CB -1.115 17.843 19.000 -0.071 0.000 0.841 266 A HN 0.683 nan 8.150 nan 0.000 0.446 267 N N 0.315 118.986 118.700 -0.049 0.000 2.149 267 N HA -0.132 4.600 4.740 -0.014 0.000 0.188 267 N C 1.762 177.251 175.510 -0.034 0.000 1.019 267 N CA 1.051 54.078 53.050 -0.037 0.000 0.857 267 N CB -0.303 38.164 38.487 -0.034 0.000 0.997 267 N HN 0.407 nan 8.380 nan 0.000 0.426 268 L N 1.503 122.701 121.223 -0.043 0.000 2.013 268 L HA -0.178 4.154 4.340 -0.014 0.000 0.212 268 L C 2.012 178.867 176.870 -0.026 0.000 1.073 268 L CA 1.730 56.547 54.840 -0.038 0.000 0.753 268 L CB -0.686 41.344 42.059 -0.048 0.000 0.890 268 L HN 0.101 nan 8.230 nan 0.000 0.432 269 V N 0.851 120.748 119.914 -0.028 0.000 2.287 269 V HA -0.321 3.791 4.120 -0.014 0.000 0.248 269 V C 3.267 179.354 176.094 -0.012 0.000 1.053 269 V CA 2.693 64.982 62.300 -0.019 0.000 1.027 269 V CB -0.956 30.852 31.823 -0.025 0.000 0.646 269 V HN 0.648 nan 8.190 nan 0.000 0.447 270 K N -0.408 119.983 120.400 -0.015 0.000 2.063 270 K HA -0.240 4.071 4.320 -0.014 0.000 0.208 270 K C 2.161 178.759 176.600 -0.003 0.000 1.048 270 K CA 1.873 58.155 56.287 -0.009 0.000 0.928 270 K CB -0.660 31.833 32.500 -0.012 0.000 0.713 270 K HN 0.392 nan 8.250 nan 0.000 0.442 271 K N -0.269 120.127 120.400 -0.006 0.000 2.103 271 K HA 0.011 4.323 4.320 -0.014 0.000 0.207 271 K C 2.173 178.778 176.600 0.008 0.000 1.048 271 K CA 1.415 57.701 56.287 -0.002 0.000 0.930 271 K CB -0.354 32.139 32.500 -0.012 0.000 0.716 271 K HN 0.502 nan 8.250 nan 0.000 0.444 272 I N 1.400 121.975 120.570 0.009 0.000 2.142 272 I HA -0.292 3.870 4.170 -0.014 0.000 0.240 272 I C 2.548 178.683 176.117 0.030 0.000 1.078 272 I CA 1.955 63.268 61.300 0.022 0.000 1.343 272 I CB -0.662 37.351 38.000 0.021 0.000 1.046 272 I HN 0.314 nan 8.210 nan 0.000 0.405 273 D N 0.535 120.947 120.400 0.019 0.000 2.178 273 D HA -0.204 4.428 4.640 -0.014 0.000 0.201 273 D C 1.836 178.149 176.300 0.022 0.000 0.980 273 D CA 1.568 55.579 54.000 0.018 0.000 0.842 273 D CB -1.251 39.554 40.800 0.009 0.000 0.948 273 D HN 0.582 nan 8.370 nan 0.000 0.472 274 D N -0.329 120.084 120.400 0.021 0.000 2.182 274 D HA -0.012 4.620 4.640 -0.014 0.000 0.201 274 D C 2.288 178.613 176.300 0.041 0.000 0.986 274 D CA 1.377 55.392 54.000 0.025 0.000 0.847 274 D CB -0.710 40.101 40.800 0.020 0.000 0.942 274 D HN 0.394 nan 8.370 nan 0.000 0.467 275 V N 0.206 120.154 119.914 0.057 0.000 2.287 275 V HA -0.238 3.874 4.120 -0.014 0.000 0.248 275 V C 2.636 178.771 176.094 0.069 0.000 1.053 275 V CA 2.342 64.698 62.300 0.095 0.000 1.027 275 V CB -0.424 31.479 31.823 0.134 0.000 0.646 275 V HN 0.559 nan 8.190 nan 0.000 0.447 276 R N -0.432 120.097 120.500 0.049 0.000 2.070 276 R HA -0.150 4.182 4.340 -0.014 0.000 0.232 276 R C 2.237 178.549 176.300 0.020 0.000 1.138 276 R CA 2.199 58.318 56.100 0.030 0.000 0.936 276 R CB -0.513 29.800 30.300 0.023 0.000 0.839 276 R HN 0.361 nan 8.270 nan 0.000 0.429 277 V N 1.657 121.583 119.914 0.019 0.000 2.287 277 V HA -0.260 3.852 4.120 -0.014 0.000 0.248 277 V C 2.517 178.619 176.094 0.013 0.000 1.053 277 V CA 2.354 64.662 62.300 0.013 0.000 1.027 277 V CB -1.396 30.434 31.823 0.011 0.000 0.646 277 V HN 0.740 nan 8.190 nan 0.000 0.447 278 N N -0.272 118.441 118.700 0.020 0.000 2.635 278 N HA -0.122 4.610 4.740 -0.014 0.000 0.191 278 N C 1.201 176.719 175.510 0.014 0.000 1.155 278 N CA 1.600 54.663 53.050 0.020 0.000 0.927 278 N CB -1.488 37.019 38.487 0.033 0.000 0.976 278 N HN 1.044 nan 8.380 nan 0.000 0.448 279 N N -1.734 116.973 118.700 0.011 0.000 2.693 279 N HA -0.238 4.494 4.740 -0.014 0.000 0.250 279 N C 1.499 176.996 175.510 -0.022 0.000 1.033 279 N CA 2.464 55.511 53.050 -0.004 0.000 0.747 279 N CB -2.639 35.841 38.487 -0.011 0.000 0.964 279 N HN 1.298 nan 8.380 nan 0.000 0.540 280 K N -0.953 119.444 120.400 -0.005 0.000 2.147 280 K HA 0.470 4.782 4.320 -0.014 0.000 0.205 280 K C 1.303 177.790 176.600 -0.189 0.000 1.049 280 K CA 1.806 58.069 56.287 -0.039 0.000 0.936 280 K CB 0.145 32.685 32.500 0.066 0.000 0.722 280 K HN 1.384 nan 8.250 nan 0.000 0.446 281 V N -1.598 118.213 119.914 -0.172 0.000 3.046 281 V HA 0.673 4.784 4.120 -0.014 0.000 0.316 281 V C 1.262 177.281 176.094 -0.125 0.000 1.104 281 V CA -0.626 61.507 62.300 -0.278 0.000 1.006 281 V CB 1.586 33.194 31.823 -0.358 0.000 1.058 281 V HN 0.581 nan 8.190 nan 0.000 0.440 282 A N 3.170 125.917 122.820 -0.122 0.000 2.728 282 A HA 0.019 4.331 4.320 -0.014 0.000 0.179 282 A C 1.979 179.539 177.584 -0.039 0.000 1.066 282 A CA 1.658 53.653 52.037 -0.071 0.000 0.950 282 A CB -1.620 17.340 19.000 -0.066 0.000 0.840 282 A HN 1.708 nan 8.150 nan 0.000 0.565 283 G N -0.902 107.881 108.800 -0.028 0.000 2.601 283 G HA2 0.258 4.210 3.960 -0.014 0.000 0.214 283 G HA3 0.258 4.210 3.960 -0.014 0.000 0.214 283 G C 0.832 175.729 174.900 -0.005 0.000 1.132 283 G CA 0.851 45.941 45.100 -0.016 0.000 0.761 283 G HN 1.499 nan 8.290 nan 0.000 0.550 284 I N -0.053 120.517 120.570 0.001 0.000 3.076 284 I HA 0.416 4.577 4.170 -0.014 0.000 0.321 284 I C 1.024 177.146 176.117 0.008 0.000 1.216 284 I CA 0.111 61.419 61.300 0.014 0.000 1.460 284 I CB -0.934 37.080 38.000 0.024 0.000 1.313 284 I HN 0.661 nan 8.210 nan 0.000 0.546 288 R N 2.593 123.093 120.500 0.000 0.000 2.750 288 R HA 0.930 5.262 4.340 -0.014 0.000 0.281 288 R C -1.020 175.275 176.300 -0.008 0.000 0.972 288 R CA -0.116 55.982 56.100 -0.004 0.000 0.912 288 R CB 1.873 32.171 30.300 -0.004 0.000 1.187 288 R HN 1.386 nan 8.270 nan 0.000 0.464 289 D N 0.807 121.200 120.400 -0.013 0.000 2.381 289 D HA 0.468 5.099 4.640 -0.014 0.000 0.235 289 D C -0.639 175.649 176.300 -0.020 0.000 1.068 289 D CA 0.294 54.282 54.000 -0.019 0.000 0.832 289 D CB 1.556 42.340 40.800 -0.027 0.000 1.101 289 D HN 0.759 nan 8.370 nan 0.000 0.515 290 E N 1.875 122.065 120.200 -0.018 0.000 3.037 290 E HA 0.492 4.834 4.350 -0.014 0.000 0.220 290 E C -1.009 175.579 176.600 -0.019 0.000 1.142 290 E CA -0.855 55.535 56.400 -0.017 0.000 0.888 290 E CB 0.553 30.246 29.700 -0.012 0.000 1.329 290 E HN 0.350 nan 8.360 nan 0.000 0.409 291 S N 1.420 117.104 115.700 -0.027 0.000 2.482 291 S HA 0.759 5.221 4.470 -0.014 0.000 0.303 291 S C -0.798 173.783 174.600 -0.032 0.000 1.091 291 S CA -0.784 57.398 58.200 -0.031 0.000 1.057 291 S CB 1.348 64.522 63.200 -0.043 0.000 1.031 291 S HN 0.768 nan 8.310 nan 0.000 0.485 292 D N -0.195 120.189 120.400 -0.025 0.000 2.552 292 D HA 0.209 4.841 4.640 -0.014 0.000 0.239 292 D C -0.136 176.153 176.300 -0.018 0.000 1.139 292 D CA -1.144 52.843 54.000 -0.023 0.000 0.914 292 D CB 0.554 41.345 40.800 -0.015 0.000 1.461 292 D HN 0.413 nan 8.370 nan 0.000 0.462 293 R N 1.601 122.092 120.500 -0.015 0.000 3.844 293 R HA -0.038 4.294 4.340 -0.014 0.000 0.267 293 R C -0.886 175.417 176.300 0.004 0.000 0.940 293 R CA 0.933 57.031 56.100 -0.005 0.000 0.946 293 R CB -1.407 28.893 30.300 -0.000 0.000 0.995 293 R HN 0.638 nan 8.270 nan 0.000 0.395 294 D N 0.494 120.897 120.400 0.005 0.000 2.801 294 D HA -0.015 4.617 4.640 -0.014 0.000 0.091 294 D C -0.549 175.755 176.300 0.007 0.000 0.753 294 D CA 0.447 54.453 54.000 0.011 0.000 0.986 294 D CB -1.277 39.531 40.800 0.013 0.000 0.786 294 D HN 0.905 nan 8.370 nan 0.000 0.465 295 G N -0.260 108.542 108.800 0.003 0.000 2.351 295 G HA2 0.382 4.334 3.960 -0.014 0.000 0.472 295 G HA3 0.382 4.334 3.960 -0.014 0.000 0.472 295 G C -1.609 173.286 174.900 -0.009 0.000 1.570 295 G CA -0.611 44.490 45.100 0.002 0.000 0.921 295 G HN 0.638 nan 8.290 nan 0.000 0.674 296 L N 1.799 123.018 121.223 -0.008 0.000 2.282 296 L HA 0.931 5.262 4.340 -0.014 0.000 0.288 296 L C 0.273 177.137 176.870 -0.011 0.000 1.033 296 L CA -1.048 53.781 54.840 -0.018 0.000 0.807 296 L CB 1.077 43.123 42.059 -0.021 0.000 1.209 296 L HN 0.735 nan 8.230 nan 0.000 0.423 297 R N 5.871 126.362 120.500 -0.015 0.000 2.515 297 R HA 0.594 4.926 4.340 -0.014 0.000 0.291 297 R C -1.972 174.322 176.300 -0.010 0.000 1.046 297 R CA -0.491 55.604 56.100 -0.007 0.000 0.914 297 R CB 1.385 31.682 30.300 -0.005 0.000 1.191 297 R HN 0.674 nan 8.270 nan 0.000 0.435 298 I N 3.411 123.979 120.570 -0.003 0.000 2.465 298 I HA 0.517 4.679 4.170 -0.014 0.000 0.291 298 I C -0.418 175.702 176.117 0.006 0.000 1.014 298 I CA -0.912 60.387 61.300 -0.002 0.000 1.093 298 I CB 2.203 40.201 38.000 -0.003 0.000 1.267 298 I HN 0.727 nan 8.210 nan 0.000 0.431 299 A N 7.658 130.480 122.820 0.004 0.000 2.288 299 A HA 0.860 5.172 4.320 -0.014 0.000 0.320 299 A C -0.520 177.070 177.584 0.010 0.000 1.217 299 A CA -0.396 51.646 52.037 0.007 0.000 0.840 299 A CB 0.721 nan 19.000 nan 0.000 1.179 299 A HN 0.658 nan 8.150 nan 0.000 0.504 305 D N 1.511 121.904 120.400 -0.012 0.000 2.389 305 D HA 0.514 5.146 4.640 -0.014 0.000 0.278 305 D C 0.623 176.915 176.300 -0.014 0.000 1.398 305 D CA 0.314 54.305 54.000 -0.014 0.000 1.090 305 D CB -0.390 40.400 40.800 -0.017 0.000 1.108 305 D HN 1.383 nan 8.370 nan 0.000 0.532 306 A N 2.161 124.973 122.820 -0.013 0.000 2.900 306 A HA 0.421 4.733 4.320 -0.014 0.000 0.246 306 A C 1.828 179.402 177.584 -0.016 0.000 1.725 306 A CA 0.577 52.606 52.037 -0.013 0.000 1.400 306 A CB -1.549 17.445 19.000 -0.011 0.000 0.973 306 A HN 1.053 nan 8.150 nan 0.000 0.635 307 N N 0.444 119.133 118.700 -0.019 0.000 2.678 307 N HA 0.021 4.753 4.740 -0.014 0.000 0.223 307 N C 1.598 177.094 175.510 -0.025 0.000 1.455 307 N CA 1.228 54.264 53.050 -0.023 0.000 0.907 307 N CB -1.064 37.407 38.487 -0.028 0.000 1.239 307 N HN 0.868 nan 8.380 nan 0.000 0.497 308 T N -1.844 112.696 114.554 -0.023 0.000 2.653 308 T HA -0.283 4.059 4.350 -0.014 0.000 0.268 308 T C 1.440 176.114 174.700 -0.044 0.000 1.035 308 T CA 1.729 63.812 62.100 -0.027 0.000 1.154 308 T CB -0.254 68.600 68.868 -0.023 0.000 0.862 308 T HN 0.565 nan 8.240 nan 0.000 0.441 309 E N 1.343 121.514 120.200 -0.047 0.000 2.110 309 E HA -0.055 4.287 4.350 -0.014 0.000 0.193 309 E C 2.840 179.398 176.600 -0.070 0.000 0.988 309 E CA 1.542 57.901 56.400 -0.068 0.000 0.804 309 E CB -1.001 28.669 29.700 -0.051 0.000 0.745 309 E HN 0.740 nan 8.360 nan 0.000 0.458 310 L N 1.565 122.763 121.223 -0.041 0.000 2.017 310 L HA -0.072 4.260 4.340 -0.014 0.000 0.208 310 L C 3.034 179.907 176.870 0.006 0.000 1.073 310 L CA 2.503 57.331 54.840 -0.021 0.000 0.745 310 L CB -2.054 39.989 42.059 -0.026 0.000 0.894 310 L HN 0.203 nan 8.230 nan 0.000 0.432 311 V N -1.123 118.789 119.914 -0.002 0.000 2.255 311 V HA -0.226 3.886 4.120 -0.014 0.000 0.247 311 V C 2.630 178.735 176.094 0.019 0.000 1.051 311 V CA 2.710 65.032 62.300 0.038 0.000 1.018 311 V CB -0.531 31.303 31.823 0.018 0.000 0.641 311 V HN 0.627 nan 8.190 nan 0.000 0.445 312 L N 0.509 121.680 121.223 -0.088 0.000 1.994 312 L HA -0.239 4.093 4.340 -0.014 0.000 0.208 312 L C 2.881 179.472 176.870 -0.465 0.000 1.071 312 L CA 2.484 57.172 54.840 -0.252 0.000 0.745 312 L CB -0.831 41.051 42.059 -0.294 0.000 0.892 312 L HN 0.689 nan 8.230 nan 0.000 0.431 313 N N -0.880 117.609 118.700 -0.352 0.000 2.149 313 N HA -0.350 4.382 4.740 -0.014 0.000 0.188 313 N C 1.808 177.274 175.510 -0.073 0.000 1.019 313 N CA 1.858 54.734 53.050 -0.290 0.000 0.857 313 N CB -1.105 37.302 38.487 -0.134 0.000 0.997 313 N HN 0.614 nan 8.380 nan 0.000 0.426 314 Y N 0.419 120.660 120.300 -0.097 0.000 2.163 314 Y HA 0.006 4.548 4.550 -0.013 0.000 0.288 314 Y C 2.367 178.283 175.900 0.027 0.000 1.136 314 Y CA 1.236 59.323 58.100 -0.022 0.000 1.147 314 Y CB -0.194 38.253 38.460 -0.021 0.000 0.987 314 Y HN 0.272 nan 8.280 nan 0.000 0.509 315 L N -0.444 120.731 121.223 -0.080 0.000 1.997 315 L HA -0.320 4.011 4.340 -0.014 0.000 0.216 315 L C 2.451 179.355 176.870 0.056 0.000 1.074 315 L CA 1.939 56.737 54.840 -0.071 0.000 0.763 315 L CB -0.839 41.264 42.059 0.074 0.000 0.890 315 L HN 0.350 nan 8.230 nan 0.000 0.434 316 F N -0.010 119.876 119.950 -0.107 0.000 2.065 316 F HA -0.366 4.152 4.527 -0.014 0.000 0.298 316 F C 2.982 178.714 175.800 -0.114 0.000 1.112 316 F CA 1.288 59.240 58.000 -0.080 0.000 1.212 316 F CB -0.625 38.355 39.000 -0.034 0.000 0.975 316 F HN 0.108 nan 8.300 nan 0.000 0.476 317 K N 0.352 120.790 120.400 0.064 0.000 1.965 317 K HA -0.229 4.083 4.320 -0.014 0.000 0.214 317 K C 2.052 178.568 176.600 -0.139 0.000 1.046 317 K CA 1.848 58.114 56.287 -0.034 0.000 0.944 317 K CB -2.350 30.135 32.500 -0.026 0.000 0.726 317 K HN 0.502 nan 8.250 nan 0.000 0.441 318 Y N 1.907 121.984 120.300 -0.371 0.000 2.616 318 Y HA 0.271 4.813 4.550 -0.014 0.000 0.296 318 Y C 1.812 177.582 175.900 -0.216 0.000 1.154 318 Y CA 1.786 59.658 58.100 -0.380 0.000 1.325 318 Y CB -0.848 37.127 38.460 -0.808 0.000 1.007 318 Y HN 0.750 nan 8.280 nan 0.000 0.542 319 T N -4.913 109.546 114.554 -0.157 0.000 2.669 319 T HA 0.482 4.823 4.350 -0.014 0.000 0.283 319 T C 0.291 174.956 174.700 -0.058 0.000 1.019 319 T CA 0.407 62.458 62.100 -0.082 0.000 1.039 319 T CB 0.955 69.790 68.868 -0.055 0.000 1.374 319 T HN 0.455 nan 8.240 nan 0.000 0.523 320 D N -0.150 120.218 120.400 -0.052 0.000 2.342 320 D HA 0.387 5.019 4.640 -0.014 0.000 0.221 320 D C 1.870 178.120 176.300 -0.084 0.000 1.101 320 D CA -0.145 53.817 54.000 -0.065 0.000 0.837 320 D CB -0.410 40.355 40.800 -0.059 0.000 0.938 320 D HN 0.568 nan 8.370 nan 0.000 0.508 321 L N -0.933 120.248 121.223 -0.069 0.000 2.265 321 L HA 0.094 4.425 4.340 -0.014 0.000 0.215 321 L C 1.682 178.364 176.870 -0.313 0.000 1.117 321 L CA 1.532 56.310 54.840 -0.103 0.000 0.782 321 L CB -0.117 41.973 42.059 0.051 0.000 0.914 321 L HN 0.610 nan 8.230 nan 0.000 0.441 322 Q N 0.719 120.328 119.800 -0.318 0.000 2.263 322 Q HA 0.567 4.899 4.340 -0.014 0.000 0.266 322 Q C -0.720 175.178 176.000 -0.169 0.000 1.002 322 Q CA -0.481 55.093 55.803 -0.381 0.000 0.790 322 Q CB 1.836 30.164 28.738 -0.683 0.000 1.272 322 Q HN 0.296 nan 8.270 nan 0.000 0.435 323 I N -2.492 118.011 120.570 -0.112 0.000 3.294 323 I HA 0.940 5.102 4.170 -0.014 0.000 0.311 323 I C -0.089 176.028 176.117 0.001 0.000 1.111 323 I CA -0.714 60.558 61.300 -0.047 0.000 0.976 323 I CB 1.900 39.878 38.000 -0.036 0.000 1.260 323 I HN 0.734 nan 8.210 nan 0.000 0.474 324 N N 0.614 119.334 118.700 0.032 0.000 2.370 324 N HA 0.561 5.293 4.740 -0.014 0.000 0.303 324 N C -1.654 173.939 175.510 0.138 0.000 1.103 324 N CA -0.528 52.576 53.050 0.091 0.000 0.848 324 N CB 1.678 40.209 38.487 0.072 0.000 1.235 324 N HN 0.723 nan 8.380 nan 0.000 0.496 325 Y N 1.268 121.631 120.300 0.104 0.000 2.409 325 Y HA 0.555 5.097 4.550 -0.014 0.000 0.339 325 Y C -0.762 175.241 175.900 0.172 0.000 1.033 325 Y CA -1.224 56.952 58.100 0.127 0.000 1.094 325 Y CB 1.509 40.093 38.460 0.207 0.000 1.210 325 Y HN 0.644 nan 8.280 nan 0.000 0.456 326 N N 5.044 123.424 118.700 -0.532 0.000 2.361 326 N HA 0.319 5.051 4.740 -0.014 0.000 0.302 326 N C -1.748 173.682 175.510 -0.132 0.000 1.074 326 N CA -0.334 52.629 53.050 -0.144 0.000 0.850 326 N CB 1.285 39.689 38.487 -0.139 0.000 1.228 326 N HN 0.569 nan 8.380 nan 0.000 0.491 327 F N 0.988 120.972 119.950 0.056 0.000 2.404 327 F HA 0.311 4.830 4.527 -0.013 0.000 0.354 327 F C 0.829 176.677 175.800 0.080 0.000 1.122 327 F CA -0.546 57.545 58.000 0.152 0.000 1.080 327 F CB 0.952 40.053 39.000 0.169 0.000 1.131 327 F HN 0.312 nan 8.300 nan 0.000 0.471 328 N N 5.716 124.533 118.700 0.195 0.000 2.690 328 N HA 0.286 5.018 4.740 -0.014 0.000 0.255 328 N C -1.322 174.277 175.510 0.149 0.000 1.195 328 N CA -0.380 52.762 53.050 0.153 0.000 0.790 328 N CB 0.626 39.164 38.487 0.085 0.000 1.216 328 N HN 0.526 nan 8.380 nan 0.000 0.528 329 M N 3.357 123.069 119.600 0.187 0.000 2.111 329 M HA 0.304 4.776 4.480 -0.014 0.000 0.351 329 M C -0.926 175.438 176.300 0.107 0.000 1.214 329 M CA -0.564 54.831 55.300 0.158 0.000 1.120 329 M CB 1.231 33.962 32.600 0.220 0.000 1.443 329 M HN 0.053 nan 8.290 nan 0.000 0.429 330 V N 2.752 122.711 119.914 0.075 0.000 2.482 330 V HA 0.832 4.944 4.120 -0.014 0.000 0.295 330 V C -0.284 175.807 176.094 -0.005 0.000 1.026 330 V CA -0.555 61.772 62.300 0.046 0.000 0.856 330 V CB 1.565 33.436 31.823 0.079 0.000 1.001 330 V HN 0.938 nan 8.190 nan 0.000 0.424 331 A N 5.435 128.233 122.820 -0.038 0.000 2.483 331 A HA 0.929 5.241 4.320 -0.014 0.000 0.286 331 A C -1.083 176.435 177.584 -0.111 0.000 1.207 331 A CA -0.719 51.275 52.037 -0.072 0.000 0.764 331 A CB 1.543 20.503 19.000 -0.068 0.000 1.341 331 A HN 0.570 nan 8.150 nan 0.000 0.428 332 I N 1.290 121.783 120.570 -0.129 0.000 2.312 332 I HA 0.475 4.636 4.170 -0.014 0.000 0.290 332 I C 0.180 176.200 176.117 -0.162 0.000 1.008 332 I CA 0.178 61.389 61.300 -0.149 0.000 1.226 332 I CB 0.099 38.006 38.000 -0.155 0.000 1.371 332 I HN 0.830 nan 8.210 nan 0.000 0.468 333 D N 3.992 124.307 120.400 -0.142 0.000 2.481 333 D HA 0.314 4.946 4.640 -0.014 0.000 0.244 333 D C 0.500 176.716 176.300 -0.140 0.000 1.057 333 D CA -0.671 53.239 54.000 -0.150 0.000 0.848 333 D CB 1.447 42.187 40.800 -0.100 0.000 1.388 333 D HN 0.753 nan 8.370 nan 0.000 0.475 334 N N 0.251 118.830 118.700 -0.203 0.000 2.735 334 N HA -0.232 4.500 4.740 -0.014 0.000 0.248 334 N C -0.235 175.311 175.510 0.061 0.000 1.083 334 N CA 0.705 53.692 53.050 -0.106 0.000 0.703 334 N CB -1.133 37.364 38.487 0.015 0.000 1.005 334 N HN 0.854 nan 8.380 nan 0.000 0.550 335 F N -3.005 116.907 119.950 -0.063 0.000 2.884 335 F HA -0.281 4.238 4.527 -0.013 0.000 0.294 335 F C 0.614 176.368 175.800 -0.077 0.000 0.723 335 F CA 1.329 59.290 58.000 -0.064 0.000 1.294 335 F CB -2.019 36.955 39.000 -0.044 0.000 1.551 335 F HN 0.338 nan 8.300 nan 0.000 0.363 336 T N -2.092 112.474 114.554 0.020 0.000 2.900 336 T HA 0.651 4.993 4.350 -0.014 0.000 0.303 336 T C -3.096 171.517 174.700 -0.145 0.000 1.142 336 T CA -2.240 59.834 62.100 -0.043 0.000 1.007 336 T CB 2.890 71.755 68.868 -0.006 0.000 1.156 336 T HN -0.271 nan 8.240 nan 0.000 0.490 337 P HA 0.455 nan 4.420 nan 0.000 0.267 337 P C -0.691 176.442 177.300 -0.279 0.000 1.209 337 P CA 0.240 63.058 63.100 -0.469 0.000 0.763 337 P CB 0.113 31.075 31.700 -1.231 0.000 0.816 338 R N 2.136 122.538 120.500 -0.164 0.000 2.621 338 R HA 0.527 4.859 4.340 -0.014 0.000 0.284 338 R C -0.830 175.470 176.300 0.000 0.000 0.998 338 R CA -0.911 55.158 56.100 -0.051 0.000 0.895 338 R CB 0.990 31.268 30.300 -0.036 0.000 1.195 338 R HN 0.607 nan 8.270 nan 0.000 0.450 339 Q N 1.720 121.555 119.800 0.059 0.000 2.303 339 Q HA 0.658 4.990 4.340 -0.014 0.000 0.257 339 Q C -0.537 175.501 176.000 0.064 0.000 0.941 339 Q CA -0.568 55.283 55.803 0.081 0.000 0.931 339 Q CB 1.587 30.395 28.738 0.116 0.000 1.215 339 Q HN 0.858 nan 8.270 nan 0.000 0.437 340 V N 0.547 120.499 119.914 0.062 0.000 3.130 340 V HA 0.955 5.067 4.120 -0.014 0.000 0.310 340 V C 0.012 176.148 176.094 0.071 0.000 1.158 340 V CA -0.471 61.859 62.300 0.049 0.000 1.029 340 V CB 1.420 33.255 31.823 0.021 0.000 1.057 340 V HN 0.773 nan 8.190 nan 0.000 0.436 341 G N -0.224 108.610 108.800 0.056 0.000 2.671 341 G HA2 0.533 4.485 3.960 -0.014 0.000 0.275 341 G HA3 0.533 4.485 3.960 -0.014 0.000 0.275 341 G C 0.550 175.451 174.900 0.002 0.000 1.368 341 G CA -0.623 44.518 45.100 0.069 0.000 1.044 341 G HN 0.819 nan 8.290 nan 0.000 0.543 342 I N -0.640 119.893 120.570 -0.062 0.000 2.208 342 I HA -0.185 3.977 4.170 -0.014 0.000 0.245 342 I C 2.831 178.871 176.117 -0.130 0.000 1.097 342 I CA 0.854 62.027 61.300 -0.212 0.000 1.363 342 I CB -0.129 37.614 38.000 -0.429 0.000 1.051 342 I HN 0.147 nan 8.210 nan 0.000 0.413 343 V N 1.616 121.485 119.914 -0.074 0.000 2.287 343 V HA -0.187 3.924 4.120 -0.014 0.000 0.248 343 V C -0.324 175.756 176.094 -0.023 0.000 1.053 343 V CA 2.291 64.567 62.300 -0.041 0.000 1.027 343 V CB -1.599 30.214 31.823 -0.015 0.000 0.646 343 V HN 0.303 nan 8.190 nan 0.000 0.447 344 P HA -0.121 nan 4.420 nan 0.000 0.214 344 P C 1.784 179.074 177.300 -0.016 0.000 1.162 344 P CA 1.612 64.706 63.100 -0.010 0.000 0.879 344 P CB -0.061 31.636 31.700 -0.004 0.000 0.786 345 I N -1.378 119.173 120.570 -0.031 0.000 2.127 345 I HA -0.247 3.915 4.170 -0.014 0.000 0.241 345 I C 2.492 178.599 176.117 -0.016 0.000 1.075 345 I CA 1.456 62.732 61.300 -0.039 0.000 1.334 345 I CB -0.899 37.058 38.000 -0.071 0.000 1.040 345 I HN -0.114 nan 8.210 nan 0.000 0.405 346 L N 0.070 121.269 121.223 -0.040 0.000 1.970 346 L HA -0.259 4.073 4.340 -0.014 0.000 0.212 346 L C 2.877 179.787 176.870 0.067 0.000 1.071 346 L CA 1.922 56.760 54.840 -0.002 0.000 0.751 346 L CB -0.666 41.362 42.059 -0.051 0.000 0.889 346 L HN 0.338 nan 8.230 nan 0.000 0.432 347 S N -0.037 115.683 115.700 0.033 0.000 2.359 347 S HA -0.252 4.210 4.470 -0.014 0.000 0.223 347 S C 2.262 176.890 174.600 0.047 0.000 1.039 347 S CA 2.229 60.454 58.200 0.042 0.000 1.042 347 S CB -0.373 62.841 63.200 0.022 0.000 0.915 347 S HN 0.623 nan 8.310 nan 0.000 0.439 348 S N 0.092 115.810 115.700 0.029 0.000 2.370 348 S HA -0.205 4.257 4.470 -0.014 0.000 0.226 348 S C 1.811 176.424 174.600 0.021 0.000 1.033 348 S CA 1.447 59.652 58.200 0.009 0.000 1.011 348 S CB -1.276 61.910 63.200 -0.023 0.000 0.852 348 S HN 0.751 nan 8.310 nan 0.000 0.457 349 Y N 2.381 122.652 120.300 -0.048 0.000 2.128 349 Y HA -0.126 4.415 4.550 -0.015 0.000 0.284 349 Y C 2.027 177.941 175.900 0.025 0.000 1.154 349 Y CA 1.497 59.574 58.100 -0.039 0.000 1.149 349 Y CB -0.573 37.845 38.460 -0.070 0.000 0.976 349 Y HN 0.232 nan 8.280 nan 0.000 0.505 350 I N 0.397 120.987 120.570 0.034 0.000 2.118 350 I HA -0.401 3.761 4.170 -0.014 0.000 0.241 350 I C 2.724 178.790 176.117 -0.085 0.000 1.070 350 I CA 1.596 62.886 61.300 -0.018 0.000 1.327 350 I CB -0.839 37.228 38.000 0.113 0.000 1.034 350 I HN 0.388 nan 8.210 nan 0.000 0.405 351 A N -0.492 122.314 122.820 -0.024 0.000 1.978 351 A HA -0.300 4.012 4.320 -0.014 0.000 0.220 351 A C 2.294 179.825 177.584 -0.088 0.000 1.170 351 A CA 1.855 53.874 52.037 -0.030 0.000 0.636 351 A CB -1.123 17.878 19.000 0.000 0.000 0.810 351 A HN 0.584 nan 8.150 nan 0.000 0.448 352 H N -0.439 118.495 119.070 -0.226 0.000 2.270 352 H HA -0.113 4.435 4.556 -0.014 0.000 0.299 352 H C 2.145 177.296 175.328 -0.296 0.000 1.077 352 H CA 1.614 57.504 56.048 -0.264 0.000 1.294 352 H CB -0.049 29.516 29.762 -0.328 0.000 1.371 352 H HN 0.261 nan 8.280 nan 0.000 0.491 353 R N 0.809 121.056 120.500 -0.422 0.000 2.154 353 R HA -0.174 4.158 4.340 -0.014 0.000 0.248 353 R C 2.543 178.639 176.300 -0.339 0.000 1.155 353 R CA 1.235 57.083 56.100 -0.421 0.000 0.979 353 R CB -0.748 29.315 30.300 -0.395 0.000 0.869 353 R HN 0.519 nan 8.270 nan 0.000 0.452 354 R N 1.055 121.372 120.500 -0.305 0.000 2.070 354 R HA -0.122 4.210 4.340 -0.014 0.000 0.232 354 R C 1.812 177.950 176.300 -0.270 0.000 1.138 354 R CA 1.394 57.308 56.100 -0.309 0.000 0.936 354 R CB -0.073 30.042 30.300 -0.309 0.000 0.839 354 R HN 0.046 nan 8.270 nan 0.000 0.429 355 E N 0.410 120.454 120.200 -0.260 0.000 2.097 355 E HA -0.170 4.172 4.350 -0.014 0.000 0.196 355 E C 2.131 178.578 176.600 -0.254 0.000 1.000 355 E CA 1.617 57.880 56.400 -0.228 0.000 0.804 355 E CB -0.304 29.270 29.700 -0.210 0.000 0.740 355 E HN 0.304 nan 8.360 nan 0.000 0.454 356 V N 1.790 121.485 119.914 -0.365 0.000 2.261 356 V HA -0.253 3.859 4.120 -0.014 0.000 0.246 356 V C 2.530 178.504 176.094 -0.200 0.000 1.047 356 V CA 1.514 63.626 62.300 -0.315 0.000 1.015 356 V CB -0.539 31.054 31.823 -0.383 0.000 0.642 356 V HN 0.197 nan 8.190 nan 0.000 0.446 357 I N -0.179 120.270 120.570 -0.201 0.000 2.099 357 I HA -0.284 3.878 4.170 -0.014 0.000 0.239 357 I C 2.452 178.500 176.117 -0.116 0.000 1.066 357 I CA 1.971 63.184 61.300 -0.146 0.000 1.324 357 I CB -0.378 37.521 38.000 -0.167 0.000 1.037 357 I HN 0.288 nan 8.210 nan 0.000 0.401 358 L N 0.501 121.643 121.223 -0.134 0.000 2.042 358 L HA -0.222 4.110 4.340 -0.014 0.000 0.210 358 L C 2.834 179.666 176.870 -0.063 0.000 1.076 358 L CA 1.478 56.260 54.840 -0.098 0.000 0.749 358 L CB -0.829 41.165 42.059 -0.108 0.000 0.893 358 L HN 0.248 nan 8.230 nan 0.000 0.432 359 A N -0.278 122.497 122.820 -0.075 0.000 1.902 359 A HA -0.214 4.098 4.320 -0.014 0.000 0.217 359 A C 2.473 180.060 177.584 0.004 0.000 1.181 359 A CA 1.472 53.484 52.037 -0.042 0.000 0.623 359 A CB -0.551 18.404 19.000 -0.074 0.000 0.818 359 A HN 0.285 nan 8.150 nan 0.000 0.443 360 R N -0.098 120.392 120.500 -0.016 0.000 2.097 360 R HA -0.143 4.189 4.340 -0.014 0.000 0.236 360 R C 2.508 178.859 176.300 0.085 0.000 1.135 360 R CA 2.049 58.172 56.100 0.038 0.000 0.934 360 R CB -0.509 29.788 30.300 -0.006 0.000 0.846 360 R HN 0.527 nan 8.270 nan 0.000 0.431 361 S N 0.300 116.014 115.700 0.024 0.000 2.365 361 S HA -0.160 4.302 4.470 -0.014 0.000 0.225 361 S C 1.873 176.488 174.600 0.025 0.000 1.039 361 S CA 1.378 59.586 58.200 0.013 0.000 1.033 361 S CB -0.287 62.902 63.200 -0.018 0.000 0.887 361 S HN 0.378 nan 8.310 nan 0.000 0.447 362 R N -0.195 120.324 120.500 0.032 0.000 2.096 362 R HA -0.142 4.190 4.340 -0.014 0.000 0.240 362 R C 2.148 178.493 176.300 0.074 0.000 1.139 362 R CA 1.853 57.975 56.100 0.036 0.000 0.952 362 R CB -0.550 29.769 30.300 0.031 0.000 0.854 362 R HN 0.472 nan 8.270 nan 0.000 0.436 363 F N 1.989 121.918 119.950 -0.036 0.000 2.134 363 F HA -0.191 4.328 4.527 -0.014 0.000 0.299 363 F C 1.837 177.620 175.800 -0.028 0.000 1.097 363 F CA 1.569 59.550 58.000 -0.032 0.000 1.264 363 F CB -0.220 38.761 39.000 -0.033 0.000 1.001 363 F HN -0.074 nan 8.300 nan 0.000 0.479 364 D N 0.530 120.883 120.400 -0.079 0.000 2.117 364 D HA -0.203 4.428 4.640 -0.014 0.000 0.197 364 D C 2.234 178.423 176.300 -0.184 0.000 0.987 364 D CA 1.285 55.175 54.000 -0.184 0.000 0.829 364 D CB -0.292 40.489 40.800 -0.033 0.000 0.961 364 D HN 0.339 nan 8.370 nan 0.000 0.460 365 K N 0.568 120.903 120.400 -0.108 0.000 2.026 365 K HA -0.207 4.105 4.320 -0.014 0.000 0.208 365 K C 2.238 178.772 176.600 -0.110 0.000 1.048 365 K CA 2.048 58.285 56.287 -0.084 0.000 0.929 365 K CB -0.053 32.419 32.500 -0.048 0.000 0.713 365 K HN 0.104 nan 8.250 nan 0.000 0.439 366 E N 0.663 120.783 120.200 -0.133 0.000 2.058 366 E HA -0.241 4.100 4.350 -0.014 0.000 0.194 366 E C 2.108 178.593 176.600 -0.193 0.000 0.997 366 E CA 2.352 58.669 56.400 -0.139 0.000 0.801 366 E CB -1.226 28.406 29.700 -0.112 0.000 0.746 366 E HN 0.592 nan 8.360 nan 0.000 0.450 367 K N 0.436 120.634 120.400 -0.337 0.000 2.044 367 K HA 0.159 4.471 4.320 -0.014 0.000 0.210 367 K C 2.747 179.242 176.600 -0.175 0.000 1.049 367 K CA 2.305 58.400 56.287 -0.320 0.000 0.927 367 K CB -1.344 30.874 32.500 -0.470 0.000 0.713 367 K HN 0.918 nan 8.250 nan 0.000 0.443 368 A N 1.417 124.147 122.820 -0.151 0.000 1.851 368 A HA -0.248 4.064 4.320 -0.014 0.000 0.216 368 A C 2.293 179.843 177.584 -0.056 0.000 1.195 368 A CA 2.105 54.090 52.037 -0.087 0.000 0.622 368 A CB -0.625 18.332 19.000 -0.072 0.000 0.831 368 A HN 0.728 nan 8.150 nan 0.000 0.444 369 E N -0.237 119.930 120.200 -0.056 0.000 2.130 369 E HA -0.214 4.128 4.350 -0.014 0.000 0.196 369 E C 2.427 179.027 176.600 0.001 0.000 0.998 369 E CA 1.916 58.301 56.400 -0.025 0.000 0.806 369 E CB -0.325 29.353 29.700 -0.037 0.000 0.738 369 E HN 0.675 nan 8.360 nan 0.000 0.459 370 K N 1.352 121.736 120.400 -0.026 0.000 1.984 370 K HA -0.103 4.209 4.320 -0.014 0.000 0.209 370 K C 1.985 178.611 176.600 0.044 0.000 1.046 370 K CA 1.642 57.930 56.287 0.002 0.000 0.934 370 K CB -0.682 31.799 32.500 -0.032 0.000 0.717 370 K HN -0.040 nan 8.250 nan 0.000 0.438 371 R N 0.945 121.447 120.500 0.004 0.000 2.120 371 R HA -0.002 4.330 4.340 -0.014 0.000 0.234 371 R C 2.191 178.501 176.300 0.017 0.000 1.123 371 R CA 1.419 57.523 56.100 0.005 0.000 0.975 371 R CB -0.563 29.726 30.300 -0.018 0.000 0.866 371 R HN 0.502 nan 8.270 nan 0.000 0.446 372 L N 0.200 121.436 121.223 0.022 0.000 1.994 372 L HA -0.199 4.132 4.340 -0.014 0.000 0.208 372 L C 1.978 178.881 176.870 0.056 0.000 1.071 372 L CA 2.760 57.617 54.840 0.027 0.000 0.745 372 L CB -1.277 40.795 42.059 0.022 0.000 0.892 372 L HN 0.468 nan 8.230 nan 0.000 0.431 373 H N -0.190 118.875 119.070 -0.008 0.000 2.387 373 H HA -0.140 4.408 4.556 -0.014 0.000 0.299 373 H C 2.261 177.600 175.328 0.019 0.000 1.090 373 H CA 2.390 58.441 56.048 0.006 0.000 1.332 373 H CB -0.123 29.642 29.762 0.004 0.000 1.386 373 H HN 0.442 nan 8.280 nan 0.000 0.516 374 I N -0.660 119.937 120.570 0.046 0.000 2.252 374 I HA -0.222 3.940 4.170 -0.014 0.000 0.245 374 I C 2.316 178.405 176.117 -0.047 0.000 1.102 374 I CA 0.796 62.088 61.300 -0.013 0.000 1.385 374 I CB -0.142 37.879 38.000 0.036 0.000 1.064 374 I HN 0.201 nan 8.210 nan 0.000 0.414 375 V N 1.235 121.132 119.914 -0.028 0.000 2.287 375 V HA -0.337 3.775 4.120 -0.014 0.000 0.248 375 V C 3.028 179.102 176.094 -0.033 0.000 1.053 375 V CA 2.603 64.886 62.300 -0.027 0.000 1.027 375 V CB -1.086 30.727 31.823 -0.017 0.000 0.646 375 V HN 0.616 nan 8.190 nan 0.000 0.447 376 E N -0.007 120.165 120.200 -0.046 0.000 2.147 376 E HA -0.265 4.077 4.350 -0.014 0.000 0.199 376 E C 2.226 178.800 176.600 -0.043 0.000 1.005 376 E CA 1.902 58.272 56.400 -0.050 0.000 0.810 376 E CB -1.436 28.224 29.700 -0.068 0.000 0.736 376 E HN 0.713 nan 8.360 nan 0.000 0.460 377 G N 0.344 109.103 108.800 -0.067 0.000 2.414 377 G HA2 -0.110 3.842 3.960 -0.014 0.000 0.215 377 G HA3 -0.110 3.842 3.960 -0.014 0.000 0.215 377 G C 1.869 176.834 174.900 0.108 0.000 1.188 377 G CA 0.978 46.107 45.100 0.048 0.000 0.783 377 G HN 0.462 nan 8.290 nan 0.000 0.537 378 L N 0.082 121.313 121.223 0.014 0.000 2.042 378 L HA -0.101 4.230 4.340 -0.014 0.000 0.210 378 L C 2.866 179.753 176.870 0.027 0.000 1.076 378 L CA 0.774 55.612 54.840 -0.003 0.000 0.749 378 L CB -0.485 41.553 42.059 -0.035 0.000 0.893 378 L HN 0.187 nan 8.230 nan 0.000 0.432 379 I N 0.053 120.636 120.570 0.021 0.000 2.151 379 I HA -0.397 3.765 4.170 -0.014 0.000 0.243 379 I C 3.335 179.480 176.117 0.048 0.000 1.080 379 I CA 2.008 63.321 61.300 0.022 0.000 1.339 379 I CB -0.472 37.532 38.000 0.007 0.000 1.039 379 I HN 0.272 nan 8.210 nan 0.000 0.409 380 R N 0.160 120.706 120.500 0.077 0.000 2.083 380 R HA -0.139 4.193 4.340 -0.014 0.000 0.237 380 R C 2.143 178.545 176.300 0.170 0.000 1.137 380 R CA 2.014 58.172 56.100 0.097 0.000 0.951 380 R CB -1.927 28.415 30.300 0.071 0.000 0.851 380 R HN 0.289 nan 8.270 nan 0.000 0.434 381 V N 1.125 121.181 119.914 0.238 0.000 2.332 381 V HA -0.243 3.869 4.120 -0.014 0.000 0.248 381 V C 3.120 179.273 176.094 0.098 0.000 1.055 381 V CA 2.160 64.582 62.300 0.203 0.000 1.038 381 V CB -0.908 30.952 31.823 0.061 0.000 0.651 381 V HN 0.733 nan 8.190 nan 0.000 0.450 382 I N 0.795 121.400 120.570 0.058 0.000 2.236 382 I HA -0.264 3.898 4.170 -0.014 0.000 0.249 382 I C 2.617 178.759 176.117 0.042 0.000 1.102 382 I CA 2.834 64.153 61.300 0.031 0.000 1.365 382 I CB -1.539 36.469 38.000 0.014 0.000 1.051 382 I HN 0.612 nan 8.210 nan 0.000 0.420 383 S N 0.153 115.888 115.700 0.058 0.000 2.461 383 S HA 0.240 4.702 4.470 -0.014 0.000 0.228 383 S C 1.826 176.474 174.600 0.081 0.000 1.005 383 S CA 1.317 59.550 58.200 0.056 0.000 0.942 383 S CB -0.696 62.530 63.200 0.044 0.000 0.776 383 S HN 1.690 nan 8.310 nan 0.000 0.514 384 I N 0.345 120.993 120.570 0.130 0.000 3.941 384 I HA 0.566 4.728 4.170 -0.014 0.000 0.335 384 I C 1.736 177.936 176.117 0.138 0.000 1.402 384 I CA -0.233 61.183 61.300 0.193 0.000 1.112 384 I CB -1.206 37.042 38.000 0.414 0.000 1.043 384 I HN 0.388 nan 8.210 nan 0.000 0.395 385 L N 0.729 121.998 121.223 0.077 0.000 1.997 385 L HA -0.309 4.023 4.340 -0.014 0.000 0.216 385 L C 2.902 179.785 176.870 0.022 0.000 1.074 385 L CA 2.917 57.775 54.840 0.030 0.000 0.763 385 L CB -0.555 41.512 42.059 0.013 0.000 0.890 385 L HN 0.632 nan 8.230 nan 0.000 0.434 386 D N -0.884 119.536 120.400 0.034 0.000 2.127 386 D HA -0.314 4.318 4.640 -0.014 0.000 0.190 386 D C 2.026 178.346 176.300 0.033 0.000 1.000 386 D CA 2.410 56.427 54.000 0.028 0.000 0.839 386 D CB -0.939 39.880 40.800 0.032 0.000 0.955 386 D HN 0.615 nan 8.370 nan 0.000 0.446 387 E N -0.343 119.899 120.200 0.070 0.000 2.110 387 E HA 0.018 4.360 4.350 -0.014 0.000 0.193 387 E C 2.480 179.093 176.600 0.022 0.000 0.988 387 E CA 1.401 57.860 56.400 0.098 0.000 0.804 387 E CB -1.062 28.771 29.700 0.223 0.000 0.745 387 E HN 0.569 nan 8.360 nan 0.000 0.458 388 V N 1.123 121.010 119.914 -0.045 0.000 2.255 388 V HA -0.273 3.839 4.120 -0.014 0.000 0.247 388 V C 2.690 178.709 176.094 -0.127 0.000 1.051 388 V CA 2.030 64.218 62.300 -0.186 0.000 1.018 388 V CB -0.570 31.147 31.823 -0.177 0.000 0.641 388 V HN 0.629 nan 8.190 nan 0.000 0.445 389 I N 0.660 121.186 120.570 -0.075 0.000 2.163 389 I HA -0.273 3.889 4.170 -0.014 0.000 0.243 389 I C 2.766 178.858 176.117 -0.042 0.000 1.085 389 I CA 1.593 62.859 61.300 -0.058 0.000 1.347 389 I CB -0.862 37.115 38.000 -0.037 0.000 1.044 389 I HN 0.309 nan 8.210 nan 0.000 0.408 390 A N 1.376 124.183 122.820 -0.023 0.000 1.892 390 A HA -0.266 4.046 4.320 -0.014 0.000 0.218 390 A C 2.424 180.001 177.584 -0.013 0.000 1.188 390 A CA 2.132 54.165 52.037 -0.007 0.000 0.631 390 A CB -1.031 17.977 19.000 0.015 0.000 0.822 390 A HN 0.530 nan 8.150 nan 0.000 0.447 391 L N -0.193 121.013 121.223 -0.028 0.000 2.012 391 L HA -0.187 4.145 4.340 -0.014 0.000 0.210 391 L C 2.281 179.126 176.870 -0.042 0.000 1.073 391 L CA 1.951 56.771 54.840 -0.035 0.000 0.748 391 L CB -0.300 41.710 42.059 -0.082 0.000 0.891 391 L HN 0.425 nan 8.230 nan 0.000 0.431 392 I N -0.149 120.383 120.570 -0.063 0.000 2.208 392 I HA -0.251 3.911 4.170 -0.014 0.000 0.245 392 I C 2.757 178.853 176.117 -0.036 0.000 1.097 392 I CA 1.210 62.475 61.300 -0.058 0.000 1.363 392 I CB -1.120 36.837 38.000 -0.071 0.000 1.051 392 I HN 0.425 nan 8.210 nan 0.000 0.413 393 R N 1.510 121.993 120.500 -0.028 0.000 2.070 393 R HA -0.071 4.261 4.340 -0.014 0.000 0.233 393 R C 2.264 178.557 176.300 -0.011 0.000 1.137 393 R CA 1.559 57.648 56.100 -0.017 0.000 0.945 393 R CB -0.906 29.386 30.300 -0.013 0.000 0.845 393 R HN 0.357 nan 8.270 nan 0.000 0.430 394 A N 1.285 124.101 122.820 -0.008 0.000 2.216 394 A HA -0.003 4.309 4.320 -0.014 0.000 0.214 394 A C 0.862 178.444 177.584 -0.003 0.000 1.160 394 A CA 0.416 52.452 52.037 -0.002 0.000 0.725 394 A CB -0.121 18.882 19.000 0.005 0.000 0.784 394 A HN 0.153 nan 8.150 nan 0.000 0.472 395 S N -1.678 114.016 115.700 -0.010 0.000 2.610 395 S HA 0.494 4.956 4.470 -0.014 0.000 0.273 395 S C 1.433 176.028 174.600 -0.009 0.000 1.274 395 S CA 0.237 58.431 58.200 -0.010 0.000 1.023 395 S CB 1.418 64.606 63.200 -0.020 0.000 0.962 395 S HN 0.668 nan 8.310 nan 0.000 0.523 396 E N 1.854 122.050 120.200 -0.006 0.000 2.038 396 E HA 0.092 4.434 4.350 -0.014 0.000 0.190 396 E C 0.928 177.523 176.600 -0.007 0.000 0.967 396 E CA 1.116 57.513 56.400 -0.005 0.000 0.816 396 E CB -1.293 28.406 29.700 -0.001 0.000 0.784 396 E HN 0.863 nan 8.360 nan 0.000 0.456 397 N N -0.020 118.675 118.700 -0.007 0.000 2.563 397 N HA 0.423 5.155 4.740 -0.014 0.000 0.288 397 N C 0.975 176.476 175.510 -0.014 0.000 1.246 397 N CA 0.206 53.251 53.050 -0.009 0.000 0.946 397 N CB 0.866 39.349 38.487 -0.006 0.000 1.213 397 N HN 0.438 nan 8.380 nan 0.000 0.578 398 K N -0.801 119.590 120.400 -0.014 0.000 2.002 398 K HA -0.047 4.265 4.320 -0.014 0.000 0.209 398 K C 2.161 178.749 176.600 -0.021 0.000 1.048 398 K CA 2.068 58.343 56.287 -0.020 0.000 0.930 398 K CB -0.517 31.972 32.500 -0.018 0.000 0.714 398 K HN 0.618 nan 8.250 nan 0.000 0.438 399 A N 1.103 123.915 122.820 -0.014 0.000 1.883 399 A HA -0.203 4.109 4.320 -0.014 0.000 0.217 399 A C 2.178 179.757 177.584 -0.008 0.000 1.186 399 A CA 2.610 54.641 52.037 -0.010 0.000 0.624 399 A CB -1.700 17.297 19.000 -0.005 0.000 0.822 399 A HN 0.712 nan 8.150 nan 0.000 0.444 400 D N -0.348 120.047 120.400 -0.007 0.000 2.149 400 D HA 0.048 4.680 4.640 -0.014 0.000 0.198 400 D C 2.218 178.513 176.300 -0.009 0.000 0.990 400 D CA 2.580 56.578 54.000 -0.004 0.000 0.839 400 D CB -0.786 40.012 40.800 -0.003 0.000 0.948 400 D HN 0.776 nan 8.370 nan 0.000 0.460 401 A N 0.870 123.678 122.820 -0.019 0.000 1.859 401 A HA -0.199 4.113 4.320 -0.014 0.000 0.217 401 A C 2.224 179.784 177.584 -0.039 0.000 1.198 401 A CA 2.350 54.367 52.037 -0.034 0.000 0.629 401 A CB -0.569 18.404 19.000 -0.044 0.000 0.830 401 A HN 0.496 nan 8.150 nan 0.000 0.446 402 K N -0.746 119.632 120.400 -0.037 0.000 2.020 402 K HA -0.189 4.123 4.320 -0.014 0.000 0.212 402 K C 2.362 178.959 176.600 -0.006 0.000 1.050 402 K CA 2.045 58.312 56.287 -0.035 0.000 0.929 402 K CB -0.517 31.968 32.500 -0.025 0.000 0.714 402 K HN 0.633 nan 8.250 nan 0.000 0.443 403 E N 0.980 121.182 120.200 0.005 0.000 2.160 403 E HA -0.249 4.093 4.350 -0.014 0.000 0.195 403 E C 1.827 178.447 176.600 0.033 0.000 0.991 403 E CA 1.828 58.241 56.400 0.021 0.000 0.810 403 E CB -1.687 28.023 29.700 0.017 0.000 0.742 403 E HN 0.652 nan 8.360 nan 0.000 0.466 404 N N 0.292 119.005 118.700 0.022 0.000 2.188 404 N HA 0.054 4.786 4.740 -0.014 0.000 0.184 404 N C 2.250 177.795 175.510 0.058 0.000 1.018 404 N CA 1.457 54.528 53.050 0.035 0.000 0.858 404 N CB -0.465 38.033 38.487 0.018 0.000 0.989 404 N HN 0.382 nan 8.380 nan 0.000 0.426 405 L N 0.475 121.718 121.223 0.033 0.000 2.046 405 L HA -0.045 4.287 4.340 -0.014 0.000 0.208 405 L C 3.333 180.329 176.870 0.209 0.000 1.077 405 L CA 2.172 57.058 54.840 0.077 0.000 0.747 405 L CB -0.577 41.465 42.059 -0.029 0.000 0.896 405 L HN 0.569 nan 8.230 nan 0.000 0.432 406 K N 0.157 120.646 120.400 0.148 0.000 2.057 406 K HA -0.057 4.255 4.320 -0.014 0.000 0.207 406 K C 2.231 178.908 176.600 0.128 0.000 1.049 406 K CA 2.000 58.378 56.287 0.152 0.000 0.931 406 K CB -1.863 30.698 32.500 0.101 0.000 0.714 406 K HN 0.317 nan 8.250 nan 0.000 0.440 407 V N 0.584 120.561 119.914 0.106 0.000 2.261 407 V HA 0.004 4.116 4.120 -0.014 0.000 0.246 407 V C 2.811 178.973 176.094 0.113 0.000 1.047 407 V CA 3.440 65.794 62.300 0.089 0.000 1.015 407 V CB -1.322 30.543 31.823 0.069 0.000 0.642 407 V HN 0.699 nan 8.190 nan 0.000 0.446 408 S N -0.914 114.894 115.700 0.180 0.000 2.341 408 S HA -0.114 4.348 4.470 -0.014 0.000 0.204 408 S C 1.785 176.549 174.600 0.274 0.000 1.038 408 S CA 1.430 59.785 58.200 0.257 0.000 1.013 408 S CB -0.818 62.640 63.200 0.429 0.000 0.994 408 S HN 0.665 nan 8.310 nan 0.000 0.430 409 Y N 2.314 122.639 120.300 0.043 0.000 2.488 409 Y HA 0.304 4.846 4.550 -0.014 0.000 0.319 409 Y C 1.463 177.242 175.900 -0.200 0.000 1.212 409 Y CA -0.011 58.041 58.100 -0.081 0.000 1.273 409 Y CB -1.372 37.056 38.460 -0.053 0.000 1.074 409 Y HN 0.599 nan 8.280 nan 0.000 0.503 410 D N 0.917 121.369 120.400 0.087 0.000 2.859 410 D HA -0.249 4.383 4.640 -0.014 0.000 0.214 410 D C -0.018 176.275 176.300 -0.013 0.000 1.250 410 D CA 0.531 54.556 54.000 0.042 0.000 0.635 410 D CB -2.082 38.719 40.800 0.001 0.000 0.961 410 D HN 0.328 nan 8.370 nan 0.000 0.395 411 F N -0.126 119.870 119.950 0.077 0.000 2.426 411 F HA 0.502 5.021 4.527 -0.014 0.000 0.309 411 F C 2.051 177.884 175.800 0.054 0.000 1.246 411 F CA 0.487 58.515 58.000 0.047 0.000 1.229 411 F CB 0.990 40.002 39.000 0.020 0.000 1.255 411 F HN 0.416 nan 8.300 nan 0.000 0.558 412 T N -2.034 112.707 114.554 0.311 0.000 2.865 412 T HA 0.205 4.547 4.350 -0.014 0.000 0.302 412 T C 0.962 175.766 174.700 0.173 0.000 1.078 412 T CA -0.185 62.052 62.100 0.227 0.000 0.942 412 T CB 0.861 69.920 68.868 0.317 0.000 1.387 412 T HN 0.570 nan 8.240 nan 0.000 0.557 413 E N 0.677 120.951 120.200 0.124 0.000 2.021 413 E HA -0.114 4.228 4.350 -0.014 0.000 0.189 413 E C 2.144 178.784 176.600 0.066 0.000 0.980 413 E CA 1.504 57.949 56.400 0.075 0.000 0.803 413 E CB -0.468 29.260 29.700 0.047 0.000 0.766 413 E HN 0.720 nan 8.360 nan 0.000 0.449 414 E N 0.991 121.242 120.200 0.085 0.000 2.118 414 E HA -0.258 4.084 4.350 -0.014 0.000 0.195 414 E C 2.121 178.761 176.600 0.067 0.000 0.992 414 E CA 1.352 57.796 56.400 0.073 0.000 0.804 414 E CB -0.687 29.065 29.700 0.087 0.000 0.741 414 E HN 0.499 nan 8.360 nan 0.000 0.458 415 Q N 0.833 120.701 119.800 0.114 0.000 2.096 415 Q HA -0.099 4.233 4.340 -0.014 0.000 0.204 415 Q C 2.305 178.243 176.000 -0.103 0.000 0.982 415 Q CA 1.852 57.670 55.803 0.026 0.000 0.850 415 Q CB -0.330 28.476 28.738 0.113 0.000 0.901 415 Q HN 0.418 nan 8.270 nan 0.000 0.422 416 A N 1.377 124.153 122.820 -0.072 0.000 1.851 416 A HA -0.286 4.026 4.320 -0.014 0.000 0.216 416 A C 2.241 179.756 177.584 -0.114 0.000 1.195 416 A CA 2.287 54.244 52.037 -0.133 0.000 0.622 416 A CB -1.358 17.612 19.000 -0.050 0.000 0.831 416 A HN 0.501 nan 8.150 nan 0.000 0.444 417 E N -0.389 119.776 120.200 -0.059 0.000 2.070 417 E HA -0.111 4.231 4.350 -0.014 0.000 0.197 417 E C 2.340 178.898 176.600 -0.069 0.000 1.004 417 E CA 2.614 58.983 56.400 -0.051 0.000 0.805 417 E CB -1.328 28.357 29.700 -0.025 0.000 0.744 417 E HN 1.111 nan 8.360 nan 0.000 0.451 418 A N 0.611 123.388 122.820 -0.072 0.000 1.865 418 A HA -0.027 4.285 4.320 -0.014 0.000 0.217 418 A C 2.559 180.071 177.584 -0.119 0.000 1.191 418 A CA 1.886 53.875 52.037 -0.080 0.000 0.623 418 A CB -0.508 18.453 19.000 -0.065 0.000 0.826 418 A HN 0.573 nan 8.150 nan 0.000 0.444 419 I N -0.414 120.048 120.570 -0.180 0.000 2.226 419 I HA -0.192 3.970 4.170 -0.014 0.000 0.245 419 I C 2.285 178.298 176.117 -0.173 0.000 1.100 419 I CA 1.089 62.257 61.300 -0.220 0.000 1.374 419 I CB -0.622 37.154 38.000 -0.374 0.000 1.057 419 I HN 0.139 nan 8.210 nan 0.000 0.413 420 V N 1.170 120.991 119.914 -0.155 0.000 2.237 420 V HA -0.274 3.838 4.120 -0.014 0.000 0.245 420 V C 2.697 178.742 176.094 -0.082 0.000 1.046 420 V CA 2.663 64.895 62.300 -0.113 0.000 1.007 420 V CB -1.439 30.328 31.823 -0.094 0.000 0.638 420 V HN 0.611 nan 8.190 nan 0.000 0.445 421 T N -1.034 113.478 114.554 -0.069 0.000 2.977 421 T HA 0.010 4.352 4.350 -0.014 0.000 0.271 421 T C 0.786 175.455 174.700 -0.051 0.000 1.105 421 T CA 0.173 62.244 62.100 -0.048 0.000 1.116 421 T CB -0.818 68.028 68.868 -0.037 0.000 0.878 421 T HN 0.266 nan 8.240 nan 0.000 0.509 422 L N 2.389 123.567 121.223 -0.076 0.000 2.693 422 L HA -0.072 4.259 4.340 -0.014 0.000 0.292 422 L C 1.316 178.143 176.870 -0.072 0.000 1.243 422 L CA 0.091 54.876 54.840 -0.092 0.000 0.903 422 L CB 0.012 42.003 42.059 -0.114 0.000 1.160 422 L HN 0.412 nan 8.230 nan 0.000 0.496 423 Q N 2.993 122.748 119.800 -0.074 0.000 2.418 423 Q HA 0.115 4.447 4.340 -0.014 0.000 0.178 423 Q C 1.002 176.987 176.000 -0.025 0.000 1.141 423 Q CA -0.280 55.523 55.803 0.001 0.000 1.190 423 Q CB 0.515 29.336 28.738 0.138 0.000 1.658 423 Q HN 0.632 nan 8.270 nan 0.000 0.626 424 L N -0.955 120.314 121.223 0.077 0.000 2.467 424 L HA -0.021 4.311 4.340 -0.014 0.000 0.213 424 L C 2.240 179.150 176.870 0.066 0.000 1.053 424 L CA 0.122 54.994 54.840 0.053 0.000 0.847 424 L CB 0.003 42.104 42.059 0.070 0.000 1.075 424 L HN 0.651 nan 8.230 nan 0.000 0.479 425 Y N -0.929 119.362 120.300 -0.015 0.000 2.483 425 Y HA -0.058 4.484 4.550 -0.014 0.000 0.291 425 Y C 2.251 178.143 175.900 -0.013 0.000 1.143 425 Y CA 0.251 58.344 58.100 -0.013 0.000 1.289 425 Y CB -0.964 37.489 38.460 -0.011 0.000 0.983 425 Y HN -0.051 nan 8.280 nan 0.000 0.556 426 R N 0.950 121.144 120.500 -0.511 0.000 2.148 426 R HA 0.002 4.334 4.340 -0.014 0.000 0.227 426 R C 2.038 178.224 176.300 -0.190 0.000 1.103 426 R CA 0.981 56.817 56.100 -0.440 0.000 0.983 426 R CB -0.590 29.447 30.300 -0.437 0.000 0.874 426 R HN 0.502 nan 8.270 nan 0.000 0.451 427 L N -0.233 120.920 121.223 -0.117 0.000 2.201 427 L HA -0.107 4.225 4.340 -0.014 0.000 0.212 427 L C 2.215 179.064 176.870 -0.034 0.000 1.105 427 L CA 1.045 55.848 54.840 -0.061 0.000 0.775 427 L CB -0.615 41.422 42.059 -0.037 0.000 0.913 427 L HN 0.118 nan 8.230 nan 0.000 0.440 428 T N -0.203 114.341 114.554 -0.016 0.000 2.897 428 T HA -0.161 4.181 4.350 -0.014 0.000 0.271 428 T C 0.890 175.588 174.700 -0.003 0.000 1.084 428 T CA 1.028 63.135 62.100 0.011 0.000 1.123 428 T CB -0.344 68.558 68.868 0.056 0.000 0.865 428 T HN 0.190 nan 8.240 nan 0.000 0.496 429 N N 1.118 119.801 118.700 -0.029 0.000 2.851 429 N HA 0.338 5.070 4.740 -0.014 0.000 0.248 429 N C -0.733 174.756 175.510 -0.035 0.000 1.221 429 N CA -0.124 52.909 53.050 -0.028 0.000 0.847 429 N CB 0.605 39.070 38.487 -0.037 0.000 1.150 429 N HN 0.166 nan 8.380 nan 0.000 0.507 430 T N 0.384 114.925 114.554 -0.022 0.000 2.788 430 T HA 0.471 4.813 4.350 -0.014 0.000 0.296 430 T C -0.544 174.149 174.700 -0.011 0.000 1.009 430 T CA -0.562 61.527 62.100 -0.019 0.000 0.949 430 T CB 0.289 69.149 68.868 -0.013 0.000 0.946 430 T HN 0.357 nan 8.240 nan 0.000 0.453 431 D N 3.086 123.479 120.400 -0.012 0.000 3.595 431 D HA 0.155 4.786 4.640 -0.014 0.000 0.253 431 D C 1.133 177.429 176.300 -0.007 0.000 1.395 431 D CA -0.313 53.683 54.000 -0.008 0.000 0.820 431 D CB -0.026 40.769 40.800 -0.008 0.000 1.431 431 D HN 0.171 nan 8.370 nan 0.000 0.690 432 V N 0.423 120.335 119.914 -0.005 0.000 2.592 432 V HA -0.306 3.806 4.120 -0.014 0.000 0.262 432 V C 2.386 178.477 176.094 -0.005 0.000 1.108 432 V CA 1.806 64.104 62.300 -0.004 0.000 1.121 432 V CB -0.480 31.343 31.823 0.000 0.000 0.689 432 V HN 0.494 nan 8.190 nan 0.000 0.479 433 V N 0.162 120.073 119.914 -0.004 0.000 2.255 433 V HA -0.272 3.840 4.120 -0.014 0.000 0.247 433 V C 2.386 178.477 176.094 -0.005 0.000 1.051 433 V CA 2.436 64.734 62.300 -0.004 0.000 1.018 433 V CB -0.370 31.451 31.823 -0.003 0.000 0.641 433 V HN 0.567 nan 8.190 nan 0.000 0.445 434 V N -1.052 118.858 119.914 -0.007 0.000 2.261 434 V HA -0.279 3.833 4.120 -0.014 0.000 0.246 434 V C 2.291 178.379 176.094 -0.010 0.000 1.047 434 V CA 2.051 64.346 62.300 -0.008 0.000 1.015 434 V CB -1.092 30.725 31.823 -0.010 0.000 0.642 434 V HN 0.442 nan 8.190 nan 0.000 0.446 435 L N 0.254 121.470 121.223 -0.012 0.000 2.013 435 L HA -0.282 4.050 4.340 -0.014 0.000 0.212 435 L C 3.343 180.207 176.870 -0.010 0.000 1.073 435 L CA 2.490 57.322 54.840 -0.013 0.000 0.753 435 L CB -1.319 40.731 42.059 -0.014 0.000 0.890 435 L HN 0.567 nan 8.230 nan 0.000 0.432 436 Q N 0.410 120.206 119.800 -0.008 0.000 2.096 436 Q HA -0.298 4.034 4.340 -0.014 0.000 0.204 436 Q C 1.983 177.979 176.000 -0.006 0.000 0.982 436 Q CA 2.072 57.871 55.803 -0.007 0.000 0.850 436 Q CB -0.888 27.847 28.738 -0.005 0.000 0.901 436 Q HN 0.598 nan 8.270 nan 0.000 0.422 437 E N -0.267 119.930 120.200 -0.006 0.000 2.049 437 E HA -0.167 4.175 4.350 -0.014 0.000 0.198 437 E C 2.522 179.118 176.600 -0.006 0.000 1.007 437 E CA 2.086 58.482 56.400 -0.005 0.000 0.809 437 E CB -0.072 29.625 29.700 -0.005 0.000 0.749 437 E HN 0.794 nan 8.360 nan 0.000 0.450 438 E N 1.086 121.281 120.200 -0.008 0.000 2.077 438 E HA -0.276 4.066 4.350 -0.014 0.000 0.193 438 E C 1.798 178.392 176.600 -0.009 0.000 0.989 438 E CA 1.555 57.949 56.400 -0.009 0.000 0.800 438 E CB -0.760 28.933 29.700 -0.012 0.000 0.746 438 E HN 0.431 nan 8.360 nan 0.000 0.452 439 E N -0.196 119.999 120.200 -0.009 0.000 2.058 439 E HA -0.124 4.218 4.350 -0.014 0.000 0.194 439 E C 2.452 179.049 176.600 -0.007 0.000 0.997 439 E CA 1.127 57.522 56.400 -0.007 0.000 0.801 439 E CB -0.296 29.399 29.700 -0.007 0.000 0.746 439 E HN 0.482 nan 8.360 nan 0.000 0.450 440 A N 1.373 124.189 122.820 -0.006 0.000 1.892 440 A HA -0.273 4.039 4.320 -0.014 0.000 0.218 440 A C 2.082 179.662 177.584 -0.006 0.000 1.188 440 A CA 1.908 53.942 52.037 -0.005 0.000 0.631 440 A CB -0.716 18.282 19.000 -0.005 0.000 0.822 440 A HN 0.456 nan 8.150 nan 0.000 0.447 441 E N -0.253 119.943 120.200 -0.007 0.000 2.038 441 E HA -0.193 4.149 4.350 -0.014 0.000 0.195 441 E C 2.021 178.615 176.600 -0.010 0.000 1.000 441 E CA 1.377 57.772 56.400 -0.008 0.000 0.803 441 E CB -0.221 29.474 29.700 -0.008 0.000 0.750 441 E HN 0.639 nan 8.360 nan 0.000 0.448 442 L N -0.094 121.122 121.223 -0.011 0.000 2.017 442 L HA -0.188 4.144 4.340 -0.014 0.000 0.208 442 L C 2.850 179.712 176.870 -0.013 0.000 1.073 442 L CA 1.314 56.146 54.840 -0.014 0.000 0.745 442 L CB -0.530 41.521 42.059 -0.013 0.000 0.894 442 L HN 0.118 nan 8.230 nan 0.000 0.432 443 R N 0.214 120.709 120.500 -0.009 0.000 2.091 443 R HA -0.192 4.140 4.340 -0.014 0.000 0.238 443 R C 2.647 178.942 176.300 -0.009 0.000 1.136 443 R CA 2.007 58.102 56.100 -0.008 0.000 0.959 443 R CB -0.422 29.875 30.300 -0.005 0.000 0.856 443 R HN 0.475 nan 8.270 nan 0.000 0.437 444 E N 0.698 120.893 120.200 -0.008 0.000 2.058 444 E HA -0.266 4.076 4.350 -0.014 0.000 0.194 444 E C 2.125 178.719 176.600 -0.010 0.000 0.997 444 E CA 2.168 58.564 56.400 -0.008 0.000 0.801 444 E CB -1.000 28.696 29.700 -0.006 0.000 0.746 444 E HN 0.611 nan 8.360 nan 0.000 0.450 445 K N 0.581 120.974 120.400 -0.012 0.000 2.032 445 K HA 0.037 4.349 4.320 -0.014 0.000 0.209 445 K C 2.356 178.945 176.600 -0.019 0.000 1.048 445 K CA 1.477 57.755 56.287 -0.016 0.000 0.927 445 K CB -0.831 31.657 32.500 -0.020 0.000 0.712 445 K HN 0.541 nan 8.250 nan 0.000 0.441 446 I N 0.521 121.079 120.570 -0.020 0.000 2.142 446 I HA -0.233 3.929 4.170 -0.014 0.000 0.240 446 I C 3.036 179.142 176.117 -0.018 0.000 1.078 446 I CA 1.319 62.605 61.300 -0.022 0.000 1.343 446 I CB -0.399 37.589 38.000 -0.020 0.000 1.046 446 I HN 0.425 nan 8.210 nan 0.000 0.405 447 A N 0.366 123.178 122.820 -0.013 0.000 1.972 447 A HA -0.255 4.057 4.320 -0.014 0.000 0.219 447 A C 2.629 180.206 177.584 -0.011 0.000 1.169 447 A CA 2.075 54.105 52.037 -0.011 0.000 0.635 447 A CB -0.739 18.256 19.000 -0.009 0.000 0.810 447 A HN 0.424 nan 8.150 nan 0.000 0.446 448 M N -0.034 119.559 119.600 -0.011 0.000 2.065 448 M HA -0.073 4.399 4.480 -0.014 0.000 0.259 448 M C 2.169 178.461 176.300 -0.014 0.000 1.069 448 M CA 2.166 57.459 55.300 -0.011 0.000 1.110 448 M CB -1.698 30.897 32.600 -0.009 0.000 1.328 448 M HN 0.517 nan 8.290 nan 0.000 0.405 449 L N 0.625 121.837 121.223 -0.017 0.000 1.989 449 L HA -0.107 4.225 4.340 -0.014 0.000 0.211 449 L C 3.140 179.998 176.870 -0.020 0.000 1.071 449 L CA 1.878 56.706 54.840 -0.020 0.000 0.749 449 L CB -1.450 40.595 42.059 -0.023 0.000 0.890 449 L HN 0.628 nan 8.230 nan 0.000 0.431 450 A N -0.047 122.762 122.820 -0.019 0.000 2.032 450 A HA -0.227 4.085 4.320 -0.014 0.000 0.221 450 A C 2.493 180.068 177.584 -0.016 0.000 1.165 450 A CA 1.829 53.856 52.037 -0.017 0.000 0.645 450 A CB -0.599 18.392 19.000 -0.015 0.000 0.807 450 A HN 0.475 nan 8.150 nan 0.000 0.453 451 A N 0.555 123.366 122.820 -0.015 0.000 1.841 451 A HA -0.140 4.172 4.320 -0.014 0.000 0.216 451 A C 2.077 179.650 177.584 -0.017 0.000 1.199 451 A CA 1.617 53.647 52.037 -0.012 0.000 0.621 451 A CB -0.822 18.173 19.000 -0.010 0.000 0.835 451 A HN 0.548 nan 8.150 nan 0.000 0.445 452 I N -0.336 120.220 120.570 -0.022 0.000 2.185 452 I HA -0.315 3.847 4.170 -0.014 0.000 0.246 452 I C 2.286 178.377 176.117 -0.044 0.000 1.088 452 I CA 1.692 62.971 61.300 -0.035 0.000 1.347 452 I CB -0.576 37.398 38.000 -0.043 0.000 1.041 452 I HN 0.284 nan 8.210 nan 0.000 0.415 453 I N 0.627 121.175 120.570 -0.037 0.000 2.567 453 I HA -0.158 4.004 4.170 -0.014 0.000 0.257 453 I C 1.697 177.797 176.117 -0.029 0.000 1.184 453 I CA 1.448 62.727 61.300 -0.036 0.000 1.451 453 I CB -0.289 37.694 38.000 -0.028 0.000 1.089 453 I HN 0.326 nan 8.210 nan 0.000 0.441 454 G N -0.770 108.018 108.800 -0.021 0.000 4.683 454 G HA2 0.337 4.288 3.960 -0.014 0.000 0.273 454 G HA3 0.337 4.288 3.960 -0.014 0.000 0.273 454 G C -0.089 174.807 174.900 -0.006 0.000 1.065 454 G CA 0.454 45.547 45.100 -0.013 0.000 0.837 454 G HN 0.307 nan 8.290 nan 0.000 0.526 455 D N -0.084 120.314 120.400 -0.004 0.000 2.620 455 D HA 0.345 4.977 4.640 -0.014 0.000 0.260 455 D C 1.101 177.418 176.300 0.028 0.000 1.367 455 D CA 0.373 54.377 54.000 0.007 0.000 0.805 455 D CB -0.219 40.582 40.800 0.003 0.000 1.096 455 D HN 0.203 nan 8.370 nan 0.000 0.488 456 E N 0.338 120.562 120.200 0.040 0.000 2.629 456 E HA -0.390 3.951 4.350 -0.014 0.000 0.258 456 E C 2.055 178.784 176.600 0.216 0.000 1.151 456 E CA 2.289 58.753 56.400 0.107 0.000 1.248 456 E CB -0.009 29.780 29.700 0.148 0.000 1.073 456 E HN 0.367 nan 8.360 nan 0.000 0.437 457 R N -1.140 119.441 120.500 0.136 0.000 2.066 457 R HA -0.046 4.285 4.340 -0.014 0.000 0.232 457 R C 2.536 178.899 176.300 0.105 0.000 1.131 457 R CA 2.125 58.302 56.100 0.128 0.000 0.955 457 R CB -1.445 28.878 30.300 0.038 0.000 0.851 457 R HN 0.559 nan 8.270 nan 0.000 0.432 458 T N 1.059 115.645 114.554 0.053 0.000 2.699 458 T HA -0.208 4.133 4.350 -0.014 0.000 0.268 458 T C 1.715 176.424 174.700 0.015 0.000 1.036 458 T CA 2.056 64.172 62.100 0.026 0.000 1.147 458 T CB -0.257 68.616 68.868 0.008 0.000 0.862 458 T HN 0.069 nan 8.240 nan 0.000 0.446 459 M N -0.357 119.239 119.600 -0.007 0.000 2.067 459 M HA -0.059 4.413 4.480 -0.014 0.000 0.260 459 M C 2.129 178.363 176.300 -0.110 0.000 1.069 459 M CA 1.787 57.028 55.300 -0.098 0.000 1.117 459 M CB -0.758 31.718 32.600 -0.206 0.000 1.334 459 M HN 0.510 nan 8.290 nan 0.000 0.407 460 Y N 1.194 121.473 120.300 -0.034 0.000 2.274 460 Y HA -0.227 4.320 4.550 -0.006 0.000 0.290 460 Y C 2.252 178.137 175.900 -0.027 0.000 1.145 460 Y CA 1.679 59.758 58.100 -0.035 0.000 1.203 460 Y CB -0.846 37.590 38.460 -0.041 0.000 0.984 460 Y HN 0.424 nan 8.280 nan 0.000 0.533 461 N N 0.100 118.873 118.700 0.121 0.000 2.084 461 N HA -0.189 4.543 4.740 -0.014 0.000 0.190 461 N C 1.984 177.518 175.510 0.039 0.000 1.030 461 N CA 1.064 54.152 53.050 0.064 0.000 0.849 461 N CB -0.790 37.722 38.487 0.042 0.000 1.012 461 N HN 0.346 nan 8.380 nan 0.000 0.423 462 L N 0.418 121.652 121.223 0.018 0.000 2.079 462 L HA -0.100 4.232 4.340 -0.014 0.000 0.210 462 L C 2.315 179.189 176.870 0.007 0.000 1.081 462 L CA 0.969 55.811 54.840 0.004 0.000 0.752 462 L CB -0.115 41.933 42.059 -0.018 0.000 0.896 462 L HN 0.209 nan 8.230 nan 0.000 0.433 463 M N -0.294 119.304 119.600 -0.003 0.000 2.108 463 M HA -0.290 4.182 4.480 -0.014 0.000 0.261 463 M C 2.693 179.025 176.300 0.053 0.000 1.066 463 M CA 2.535 57.841 55.300 0.010 0.000 1.107 463 M CB -0.348 32.251 32.600 -0.002 0.000 1.356 463 M HN 0.297 nan 8.290 nan 0.000 0.406 464 K N 0.708 121.145 120.400 0.062 0.000 2.002 464 K HA -0.170 4.142 4.320 -0.014 0.000 0.209 464 K C 2.096 178.730 176.600 0.056 0.000 1.048 464 K CA 2.468 58.791 56.287 0.060 0.000 0.930 464 K CB -1.685 30.845 32.500 0.051 0.000 0.714 464 K HN 0.545 nan 8.250 nan 0.000 0.438 465 K N 1.603 122.032 120.400 0.049 0.000 1.991 465 K HA -0.216 4.096 4.320 -0.014 0.000 0.212 465 K C 2.237 178.876 176.600 0.064 0.000 1.049 465 K CA 2.035 58.352 56.287 0.050 0.000 0.932 465 K CB -0.973 31.551 32.500 0.040 0.000 0.717 465 K HN 0.803 nan 8.250 nan 0.000 0.441 466 E N 0.166 120.405 120.200 0.065 0.000 2.085 466 E HA -0.136 4.206 4.350 -0.014 0.000 0.194 466 E C 2.542 179.212 176.600 0.116 0.000 0.994 466 E CA 1.526 57.980 56.400 0.088 0.000 0.801 466 E CB -0.745 29.000 29.700 0.074 0.000 0.743 466 E HN 0.465 nan 8.360 nan 0.000 0.453 467 L N 1.419 122.707 121.223 0.107 0.000 2.046 467 L HA -0.110 4.222 4.340 -0.014 0.000 0.208 467 L C 2.496 179.423 176.870 0.095 0.000 1.077 467 L CA 2.026 56.937 54.840 0.117 0.000 0.747 467 L CB -1.373 40.754 42.059 0.114 0.000 0.896 467 L HN 0.073 nan 8.230 nan 0.000 0.432 468 R N -0.000 120.548 120.500 0.080 0.000 2.073 468 R HA -0.136 4.196 4.340 -0.014 0.000 0.234 468 R C 2.468 178.814 176.300 0.077 0.000 1.134 468 R CA 1.668 57.810 56.100 0.070 0.000 0.952 468 R CB -0.803 29.533 30.300 0.059 0.000 0.850 468 R HN 0.786 nan 8.270 nan 0.000 0.433 469 E N 0.914 121.168 120.200 0.090 0.000 2.160 469 E HA -0.124 4.218 4.350 -0.014 0.000 0.195 469 E C 2.113 178.792 176.600 0.132 0.000 0.991 469 E CA 1.629 58.091 56.400 0.105 0.000 0.810 469 E CB -0.772 28.996 29.700 0.113 0.000 0.742 469 E HN 0.167 nan 8.360 nan 0.000 0.466 470 V N 0.767 120.768 119.914 0.145 0.000 2.323 470 V HA -0.111 4.001 4.120 -0.014 0.000 0.244 470 V C 3.090 179.243 176.094 0.098 0.000 1.041 470 V CA 2.549 64.926 62.300 0.128 0.000 1.025 470 V CB -0.564 31.314 31.823 0.092 0.000 0.656 470 V HN 0.749 nan 8.190 nan 0.000 0.451 471 K N 0.476 120.918 120.400 0.069 0.000 2.074 471 K HA -0.277 4.035 4.320 -0.014 0.000 0.209 471 K C 2.283 178.911 176.600 0.046 0.000 1.048 471 K CA 2.510 58.827 56.287 0.049 0.000 0.926 471 K CB -1.236 31.293 32.500 0.047 0.000 0.713 471 K HN 0.617 nan 8.250 nan 0.000 0.444 472 K N 1.031 121.459 120.400 0.047 0.000 1.973 472 K HA -0.138 4.173 4.320 -0.014 0.000 0.212 472 K C 2.427 179.018 176.600 -0.014 0.000 1.047 472 K CA 2.317 58.617 56.287 0.021 0.000 0.937 472 K CB -1.255 31.260 32.500 0.025 0.000 0.721 472 K HN 0.472 nan 8.250 nan 0.000 0.440 473 K N -0.438 119.949 120.400 -0.022 0.000 2.001 473 K HA -0.069 4.243 4.320 -0.014 0.000 0.214 473 K C 1.983 178.376 176.600 -0.345 0.000 1.050 473 K CA 2.055 58.225 56.287 -0.195 0.000 0.934 473 K CB -0.809 31.550 32.500 -0.234 0.000 0.718 473 K HN 0.596 nan 8.250 nan 0.000 0.443 474 F N 0.681 120.504 119.950 -0.211 0.000 2.692 474 F HA 0.430 4.948 4.527 -0.014 0.000 0.303 474 F C 1.017 176.718 175.800 -0.167 0.000 1.114 474 F CA -0.166 57.694 58.000 -0.234 0.000 1.361 474 F CB -0.249 38.519 39.000 -0.386 0.000 1.063 474 F HN 0.164 nan 8.300 nan 0.000 0.550 475 A N 0.571 123.396 122.820 0.008 0.000 2.498 475 A HA 0.492 4.804 4.320 -0.014 0.000 0.239 475 A C 0.342 177.918 177.584 -0.013 0.000 1.068 475 A CA 0.402 52.440 52.037 0.001 0.000 0.766 475 A CB -0.049 18.951 19.000 0.000 0.000 1.003 475 A HN 0.226 nan 8.150 nan 0.000 0.497 476 T N 2.971 117.522 114.554 -0.005 0.000 2.956 476 T HA 0.564 4.906 4.350 -0.014 0.000 0.312 476 T C -2.852 171.847 174.700 -0.001 0.000 1.151 476 T CA -0.744 61.352 62.100 -0.006 0.000 1.024 476 T CB 1.423 70.289 68.868 -0.003 0.000 1.140 476 T HN 0.521 nan 8.240 nan 0.000 0.473 477 P HA 0.243 nan 4.420 nan 0.000 0.271 477 P C 0.103 177.404 177.300 0.002 0.000 1.238 477 P CA -0.576 62.526 63.100 0.002 0.000 0.794 477 P CB 0.555 32.256 31.700 0.003 0.000 0.959 478 R N -0.411 120.089 120.500 0.000 0.000 2.738 478 R HA 0.344 4.676 4.340 -0.014 0.000 0.268 478 R C 0.976 177.277 176.300 0.002 0.000 1.062 478 R CA 0.154 56.252 56.100 -0.004 0.000 1.158 478 R CB -0.065 30.230 30.300 -0.008 0.000 1.046 478 R HN 0.386 nan 8.270 nan 0.000 0.493 479 L N 0.171 121.395 121.223 0.002 0.000 2.694 479 L HA 0.362 4.694 4.340 -0.014 0.000 0.228 479 L C 1.192 178.077 176.870 0.026 0.000 1.048 479 L CA 1.074 55.925 54.840 0.019 0.000 0.887 479 L CB -1.170 40.908 42.059 0.032 0.000 1.265 479 L HN 0.773 nan 8.230 nan 0.000 0.492 480 S N 0.405 116.110 115.700 0.010 0.000 2.586 480 S HA 0.642 5.104 4.470 -0.014 0.000 0.274 480 S C 0.512 175.110 174.600 -0.004 0.000 1.281 480 S CA 0.081 58.290 58.200 0.014 0.000 1.035 480 S CB 0.252 63.440 63.200 -0.021 0.000 0.962 480 S HN 1.392 nan 8.310 nan 0.000 0.512 481 S N 1.525 117.230 115.700 0.009 0.000 2.568 481 S HA 0.836 5.298 4.470 -0.014 0.000 0.302 481 S C -0.824 173.775 174.600 -0.001 0.000 1.082 481 S CA -0.718 57.484 58.200 0.003 0.000 1.009 481 S CB 0.721 63.929 63.200 0.013 0.000 1.069 481 S HN 0.592 nan 8.310 nan 0.000 0.500 482 L N 1.491 122.710 121.223 -0.007 0.000 2.333 482 L HA 0.850 5.182 4.340 -0.014 0.000 0.280 482 L C 0.441 177.308 176.870 -0.005 0.000 1.004 482 L CA -0.355 54.478 54.840 -0.011 0.000 0.820 482 L CB 1.136 43.181 42.059 -0.023 0.000 1.247 482 L HN 1.027 nan 8.230 nan 0.000 0.416 483 E N 0.000 120.200 120.200 0.001 0.000 2.725 483 E HA 0.000 4.342 4.350 -0.014 0.000 0.291 483 E CA 0.000 56.403 56.400 0.006 0.000 0.976 483 E CB 0.000 29.711 29.700 0.018 0.000 0.812 483 E HN 0.000 nan 8.360 nan 0.000 0.440