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 1nb7_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINPLSNSL LRHHNMVYAT TSRSASLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSIEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSRAVNHIR SVWEDLLEDT ETPIDTTIMA KSEVFCVQPE DATA SEQUENCE KGGRKPARLI VFPDLGVRVC EKMALYDVVS TLPQAVMGSS YGFQYSPKQR DATA SEQUENCE VEFLVNTWKS KKCPMGFSYD TRCFDSTVTE SDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIRSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAT DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAAALRAFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPINSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFTLHSYSPG EINRVASCLR KLGVPPLRTW DATA SEQUENCE RHRARSVRAK LLSQGGRAAT CGRYLFNWAV RTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YHSLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.559 174.600 -0.069 0.000 1.055 1 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 1 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 2 M N 3.100 122.658 119.600 -0.069 0.000 2.217 2 M HA 0.230 4.721 4.480 0.018 0.000 0.352 2 M C 1.895 178.081 176.300 -0.190 0.000 1.376 2 M CA 0.215 55.460 55.300 -0.091 0.000 1.107 2 M CB 0.651 33.224 32.600 -0.045 0.000 1.723 2 M HN 1.052 nan 8.290 nan 0.000 0.461 3 S N 3.345 118.869 115.700 -0.294 0.000 2.419 3 S HA -0.098 4.383 4.470 0.018 0.000 0.235 3 S C 0.146 174.344 174.600 -0.669 0.000 1.019 3 S CA 0.957 58.862 58.200 -0.491 0.000 0.982 3 S CB -0.098 62.725 63.200 -0.629 0.000 0.789 3 S HN 0.639 nan 8.310 nan 0.000 0.490 4 Y N -0.611 119.527 120.300 -0.269 0.000 2.588 4 Y HA 0.595 5.153 4.550 0.012 0.000 0.343 4 Y C -0.244 175.313 175.900 -0.572 0.000 1.065 4 Y CA -0.989 56.819 58.100 -0.487 0.000 1.038 4 Y CB 2.152 40.227 38.460 -0.641 0.000 1.297 4 Y HN -0.159 nan 8.280 nan 0.000 0.467 5 T N 1.824 116.022 114.554 -0.593 0.000 2.879 5 T HA 0.379 4.740 4.350 0.018 0.000 0.290 5 T C -1.698 172.685 174.700 -0.528 0.000 0.993 5 T CA -0.734 61.122 62.100 -0.407 0.000 0.975 5 T CB 0.357 69.148 68.868 -0.127 0.000 0.981 5 T HN 0.450 nan 8.240 nan 0.000 0.439 6 W N 1.942 123.305 121.300 0.104 0.000 2.587 6 W HA 0.384 5.048 4.660 0.007 0.000 0.324 6 W C 1.610 178.163 176.519 0.057 0.000 1.040 6 W CA -0.967 56.423 57.345 0.075 0.000 1.222 6 W CB 0.970 30.460 29.460 0.049 0.000 1.381 6 W HN 0.756 nan 8.180 nan 0.000 0.483 7 T N -1.290 113.426 114.554 0.270 0.000 2.904 7 T HA 0.203 4.563 4.350 0.018 0.000 0.267 7 T C 1.434 176.224 174.700 0.151 0.000 1.059 7 T CA 1.276 63.474 62.100 0.164 0.000 1.137 7 T CB -0.236 68.710 68.868 0.130 0.000 0.879 7 T HN 1.225 nan 8.240 nan 0.000 0.467 8 G N 0.630 109.536 108.800 0.177 0.000 2.198 8 G HA2 0.214 4.185 3.960 0.018 0.000 0.156 8 G HA3 0.214 4.185 3.960 0.018 0.000 0.156 8 G C 0.177 175.119 174.900 0.069 0.000 1.012 8 G CA -0.095 45.068 45.100 0.105 0.000 0.692 8 G HN 0.989 nan 8.290 nan 0.000 0.492 9 A N 0.890 123.766 122.820 0.093 0.000 2.332 9 A HA 0.741 5.071 4.320 0.018 0.000 0.258 9 A C 0.513 178.115 177.584 0.029 0.000 1.087 9 A CA -0.151 51.923 52.037 0.062 0.000 0.802 9 A CB 0.412 19.459 19.000 0.079 0.000 1.042 9 A HN 0.598 nan 8.150 nan 0.000 0.489 10 L N 1.797 123.026 121.223 0.011 0.000 2.305 10 L HA 0.270 4.621 4.340 0.018 0.000 0.281 10 L C 0.160 177.027 176.870 -0.006 0.000 1.085 10 L CA 0.084 54.914 54.840 -0.017 0.000 0.813 10 L CB 0.732 42.783 42.059 -0.013 0.000 1.157 10 L HN 0.579 nan 8.230 nan 0.000 0.436 11 I N 3.571 124.121 120.570 -0.033 0.000 2.460 11 I HA -0.036 4.145 4.170 0.018 0.000 0.297 11 I C 0.937 177.054 176.117 0.001 0.000 1.139 11 I CA 0.089 61.383 61.300 -0.010 0.000 1.340 11 I CB 0.088 38.062 38.000 -0.043 0.000 1.444 11 I HN 0.672 nan 8.210 nan 0.000 0.557 12 T N 5.172 119.737 114.554 0.018 0.000 2.874 12 T HA 0.547 4.908 4.350 0.018 0.000 0.281 12 T C -2.334 172.388 174.700 0.037 0.000 0.994 12 T CA -1.639 60.475 62.100 0.023 0.000 1.015 12 T CB 1.656 70.539 68.868 0.025 0.000 1.028 12 T HN 0.285 nan 8.240 nan 0.000 0.523 13 P HA 0.406 nan 4.420 nan 0.000 0.287 13 P C -0.229 177.102 177.300 0.051 0.000 1.290 13 P CA -0.924 62.208 63.100 0.053 0.000 0.889 13 P CB 1.262 32.992 31.700 0.051 0.000 1.190 14 C N -0.725 118.610 119.300 0.057 0.000 2.741 14 C HA 0.905 5.376 4.460 0.018 0.000 0.267 14 C C 0.247 175.264 174.990 0.045 0.000 1.549 14 C CA -0.816 58.232 59.018 0.050 0.000 1.772 14 C CB -1.188 26.585 27.740 0.056 0.000 2.962 14 C HN 0.718 nan 8.230 nan 0.000 0.514 15 A N 0.255 123.103 122.820 0.047 0.000 2.569 15 A HA 0.775 5.106 4.320 0.018 0.000 0.292 15 A C -0.350 177.265 177.584 0.050 0.000 1.032 15 A CA 0.134 52.198 52.037 0.044 0.000 0.669 15 A CB -0.388 18.640 19.000 0.046 0.000 1.290 15 A HN 1.715 nan 8.150 nan 0.000 0.422 16 A N 0.690 123.539 122.820 0.048 0.000 2.540 16 A HA 0.482 4.813 4.320 0.018 0.000 0.239 16 A C 0.128 177.756 177.584 0.073 0.000 1.061 16 A CA 0.630 52.700 52.037 0.054 0.000 0.758 16 A CB -0.223 18.806 19.000 0.048 0.000 0.991 16 A HN 0.616 nan 8.150 nan 0.000 0.502 17 E N 1.904 122.154 120.200 0.082 0.000 2.129 17 E HA 0.316 4.677 4.350 0.018 0.000 0.268 17 E C -0.880 175.805 176.600 0.142 0.000 0.900 17 E CA -0.481 55.985 56.400 0.109 0.000 0.755 17 E CB 1.286 31.045 29.700 0.098 0.000 1.117 17 E HN 0.732 nan 8.360 nan 0.000 0.410 18 E N 0.624 120.941 120.200 0.195 0.000 2.373 18 E HA 0.137 4.498 4.350 0.018 0.000 0.263 18 E C 0.267 177.089 176.600 0.370 0.000 1.073 18 E CA 0.252 56.813 56.400 0.269 0.000 0.894 18 E CB 0.815 30.693 29.700 0.298 0.000 1.008 18 E HN 0.517 nan 8.360 nan 0.000 0.420 19 S N 0.163 116.117 115.700 0.423 0.000 2.631 19 S HA 0.191 4.672 4.470 0.018 0.000 0.248 19 S C -0.055 174.827 174.600 0.471 0.000 0.949 19 S CA -0.630 57.820 58.200 0.416 0.000 1.470 19 S CB 0.309 63.654 63.200 0.243 0.000 1.248 19 S HN 0.189 nan 8.310 nan 0.000 0.662 20 K N 1.493 122.166 120.400 0.455 0.000 2.324 20 K HA 0.491 4.822 4.320 0.018 0.000 0.253 20 K C -1.291 175.486 176.600 0.294 0.000 0.932 20 K CA -0.757 55.733 56.287 0.338 0.000 0.799 20 K CB 2.489 35.094 32.500 0.174 0.000 1.154 20 K HN 0.245 nan 8.250 nan 0.000 0.425 21 L N 4.710 126.129 121.223 0.327 0.000 2.410 21 L HA 0.218 4.568 4.340 0.018 0.000 0.273 21 L C -2.378 174.504 176.870 0.020 0.000 1.144 21 L CA -1.192 53.719 54.840 0.119 0.000 0.863 21 L CB 0.198 42.443 42.059 0.311 0.000 1.140 21 L HN 0.352 nan 8.230 nan 0.000 0.463 22 P HA 0.128 nan 4.420 nan 0.000 0.271 22 P C -0.143 177.141 177.300 -0.026 0.000 1.233 22 P CA -0.020 63.025 63.100 -0.092 0.000 0.764 22 P CB 0.304 31.895 31.700 -0.182 0.000 0.825 23 I N 3.363 123.941 120.570 0.013 0.000 2.705 23 I HA -0.016 4.165 4.170 0.018 0.000 0.291 23 I C -0.073 175.997 176.117 -0.078 0.000 1.146 23 I CA 0.336 61.581 61.300 -0.091 0.000 1.383 23 I CB -0.612 37.306 38.000 -0.136 0.000 1.454 23 I HN 0.299 nan 8.210 nan 0.000 0.581 24 N N 6.898 125.557 118.700 -0.070 0.000 2.335 24 N HA 0.525 5.276 4.740 0.018 0.000 0.304 24 N C -2.244 173.240 175.510 -0.043 0.000 1.135 24 N CA -1.754 51.266 53.050 -0.050 0.000 0.817 24 N CB 2.205 40.667 38.487 -0.041 0.000 1.294 24 N HN 0.109 nan 8.380 nan 0.000 0.497 25 P HA -0.063 nan 4.420 nan 0.000 0.210 25 P C 1.128 178.420 177.300 -0.013 0.000 1.191 25 P CA 1.295 64.377 63.100 -0.030 0.000 0.917 25 P CB 0.154 31.836 31.700 -0.030 0.000 0.778 26 L N -0.214 121.005 121.223 -0.006 0.000 2.021 26 L HA -0.263 4.088 4.340 0.018 0.000 0.215 26 L C 2.623 179.549 176.870 0.095 0.000 1.074 26 L CA 2.438 57.288 54.840 0.016 0.000 0.760 26 L CB -1.689 40.363 42.059 -0.011 0.000 0.889 26 L HN 0.134 nan 8.230 nan 0.000 0.433 27 S N -0.221 115.512 115.700 0.055 0.000 2.383 27 S HA -0.215 4.265 4.470 0.018 0.000 0.227 27 S C 1.777 176.394 174.600 0.028 0.000 1.026 27 S CA 1.486 59.712 58.200 0.045 0.000 0.981 27 S CB -0.676 62.535 63.200 0.018 0.000 0.818 27 S HN 0.461 nan 8.310 nan 0.000 0.472 28 N N 2.189 120.892 118.700 0.004 0.000 2.309 28 N HA -0.063 4.688 4.740 0.018 0.000 0.182 28 N C 1.398 176.908 175.510 -0.000 0.000 1.018 28 N CA 1.369 54.410 53.050 -0.015 0.000 0.876 28 N CB -0.454 38.001 38.487 -0.055 0.000 0.972 28 N HN 0.606 nan 8.380 nan 0.000 0.434 29 S N -0.871 114.839 115.700 0.016 0.000 2.660 29 S HA 0.043 4.524 4.470 0.018 0.000 0.223 29 S C 1.318 175.957 174.600 0.066 0.000 0.963 29 S CA 0.133 58.335 58.200 0.003 0.000 0.932 29 S CB 0.085 63.282 63.200 -0.005 0.000 0.775 29 S HN 0.368 nan 8.310 nan 0.000 0.531 30 L N -0.413 120.876 121.223 0.110 0.000 2.586 30 L HA 0.610 4.961 4.340 0.018 0.000 0.204 30 L C -0.139 176.816 176.870 0.142 0.000 1.053 30 L CA 0.612 55.568 54.840 0.193 0.000 0.856 30 L CB 0.429 42.435 42.059 -0.088 0.000 1.192 30 L HN 0.375 nan 8.230 nan 0.000 0.484 31 L N -0.137 121.121 121.223 0.059 0.000 2.476 31 L HA 0.419 4.770 4.340 0.018 0.000 0.269 31 L C 0.269 177.163 176.870 0.040 0.000 0.965 31 L CA -0.563 54.302 54.840 0.041 0.000 0.845 31 L CB 1.650 43.740 42.059 0.051 0.000 1.259 31 L HN -0.025 nan 8.230 nan 0.000 0.403 32 R N 0.722 121.220 120.500 -0.003 0.000 2.127 32 R HA 0.114 4.465 4.340 0.018 0.000 0.217 32 R C 0.574 177.040 176.300 0.278 0.000 1.074 32 R CA 1.004 57.143 56.100 0.065 0.000 0.991 32 R CB -0.150 30.171 30.300 0.035 0.000 0.895 32 R HN 0.607 nan 8.270 nan 0.000 0.450 33 H N 1.470 120.638 119.070 0.163 0.000 3.001 33 H HA 0.004 4.570 4.556 0.018 0.000 0.248 33 H C 0.819 176.288 175.328 0.235 0.000 1.663 33 H CA -0.260 55.908 56.048 0.199 0.000 1.258 33 H CB -0.096 29.736 29.762 0.118 0.000 1.547 33 H HN 0.392 nan 8.280 nan 0.000 0.557 34 H N -0.021 119.160 119.070 0.185 0.000 2.501 34 H HA -0.202 4.365 4.556 0.018 0.000 0.296 34 H C 0.623 176.052 175.328 0.169 0.000 1.115 34 H CA 1.197 57.339 56.048 0.156 0.000 1.242 34 H CB -0.468 29.362 29.762 0.112 0.000 1.363 34 H HN 0.547 nan 8.280 nan 0.000 0.537 35 N N -0.117 118.414 118.700 -0.282 0.000 2.521 35 N HA 0.061 4.812 4.740 0.018 0.000 0.188 35 N C 1.111 176.627 175.510 0.011 0.000 1.146 35 N CA 0.209 53.119 53.050 -0.233 0.000 0.893 35 N CB 0.104 38.409 38.487 -0.303 0.000 0.975 35 N HN 0.385 nan 8.380 nan 0.000 0.451 36 M N 0.016 119.685 119.600 0.116 0.000 2.461 36 M HA 0.110 4.601 4.480 0.018 0.000 0.255 36 M C -0.065 176.389 176.300 0.257 0.000 1.137 36 M CA 0.270 55.675 55.300 0.175 0.000 1.086 36 M CB 1.141 33.851 32.600 0.183 0.000 1.356 36 M HN -0.183 nan 8.290 nan 0.000 0.487 37 V N 2.188 122.252 119.914 0.249 0.000 2.385 37 V HA 0.190 4.321 4.120 0.018 0.000 0.269 37 V C -0.699 175.601 176.094 0.344 0.000 1.043 37 V CA -0.500 61.950 62.300 0.250 0.000 0.906 37 V CB -0.190 31.790 31.823 0.263 0.000 0.995 37 V HN 0.276 nan 8.190 nan 0.000 0.467 38 Y N 3.258 123.639 120.300 0.135 0.000 2.662 38 Y HA 0.963 5.523 4.550 0.018 0.000 0.335 38 Y C -0.298 175.542 175.900 -0.100 0.000 1.066 38 Y CA -1.680 56.481 58.100 0.102 0.000 1.116 38 Y CB 1.833 40.354 38.460 0.101 0.000 1.308 38 Y HN 0.604 nan 8.280 nan 0.000 0.502 39 A N 1.039 123.854 122.820 -0.008 0.000 2.427 39 A HA 0.617 4.948 4.320 0.018 0.000 0.298 39 A C -0.421 177.242 177.584 0.131 0.000 1.036 39 A CA -0.419 51.481 52.037 -0.228 0.000 0.701 39 A CB 0.647 19.224 19.000 -0.706 0.000 1.250 39 A HN 1.117 nan 8.150 nan 0.000 0.412 40 T N 0.075 114.733 114.554 0.173 0.000 2.898 40 T HA 0.621 4.982 4.350 0.018 0.000 0.301 40 T C 0.393 175.162 174.700 0.115 0.000 1.049 40 T CA 0.447 62.657 62.100 0.184 0.000 1.095 40 T CB 0.942 69.921 68.868 0.185 0.000 0.976 40 T HN 1.769 nan 8.240 nan 0.000 0.539 41 T N -1.469 113.144 114.554 0.099 0.000 2.841 41 T HA 0.444 4.805 4.350 0.018 0.000 0.296 41 T C 1.274 176.007 174.700 0.055 0.000 1.166 41 T CA -0.449 61.699 62.100 0.080 0.000 1.007 41 T CB 1.254 70.174 68.868 0.087 0.000 1.253 41 T HN 0.424 nan 8.240 nan 0.000 0.511 42 S N 0.334 116.062 115.700 0.047 0.000 2.413 42 S HA -0.203 4.278 4.470 0.018 0.000 0.237 42 S C 1.949 176.553 174.600 0.007 0.000 1.044 42 S CA 1.622 59.836 58.200 0.025 0.000 1.024 42 S CB -0.582 62.634 63.200 0.025 0.000 0.829 42 S HN 0.724 nan 8.310 nan 0.000 0.475 43 R N 1.052 121.562 120.500 0.016 0.000 2.294 43 R HA -0.122 4.229 4.340 0.018 0.000 0.250 43 R C 2.046 178.338 176.300 -0.012 0.000 1.181 43 R CA 1.486 57.589 56.100 0.004 0.000 1.016 43 R CB -0.330 29.979 30.300 0.016 0.000 0.869 43 R HN 0.608 nan 8.270 nan 0.000 0.476 44 S N -2.092 113.600 115.700 -0.012 0.000 2.603 44 S HA 0.295 4.776 4.470 0.018 0.000 0.232 44 S C 1.646 176.216 174.600 -0.050 0.000 1.016 44 S CA 0.068 58.250 58.200 -0.029 0.000 0.976 44 S CB 0.899 64.088 63.200 -0.018 0.000 0.921 44 S HN 0.256 nan 8.310 nan 0.000 0.516 45 A N 3.468 126.255 122.820 -0.054 0.000 1.882 45 A HA -0.225 4.106 4.320 0.018 0.000 0.220 45 A C 2.569 180.060 177.584 -0.155 0.000 1.253 45 A CA 3.171 55.153 52.037 -0.091 0.000 0.664 45 A CB -1.939 17.003 19.000 -0.097 0.000 0.838 45 A HN 1.267 nan 8.150 nan 0.000 0.460 46 S N -0.326 115.266 115.700 -0.181 0.000 2.390 46 S HA -0.292 4.189 4.470 0.018 0.000 0.234 46 S C 1.804 176.298 174.600 -0.178 0.000 1.063 46 S CA 2.020 60.080 58.200 -0.232 0.000 1.108 46 S CB -0.984 62.111 63.200 -0.175 0.000 0.975 46 S HN 0.451 nan 8.310 nan 0.000 0.442 47 L N 2.028 123.183 121.223 -0.113 0.000 2.021 47 L HA -0.093 4.258 4.340 0.018 0.000 0.215 47 L C 2.858 179.688 176.870 -0.067 0.000 1.074 47 L CA 2.332 57.126 54.840 -0.077 0.000 0.760 47 L CB -1.076 40.948 42.059 -0.058 0.000 0.889 47 L HN 0.462 nan 8.230 nan 0.000 0.433 48 R N -0.521 119.937 120.500 -0.070 0.000 2.066 48 R HA -0.140 4.211 4.340 0.018 0.000 0.232 48 R C 2.178 178.447 176.300 -0.051 0.000 1.131 48 R CA 1.650 57.726 56.100 -0.039 0.000 0.955 48 R CB -0.557 29.727 30.300 -0.027 0.000 0.851 48 R HN 0.544 nan 8.270 nan 0.000 0.432 49 Q N 0.498 120.203 119.800 -0.159 0.000 2.118 49 Q HA -0.251 4.100 4.340 0.018 0.000 0.211 49 Q C 1.853 177.813 176.000 -0.067 0.000 0.998 49 Q CA 2.049 57.697 55.803 -0.258 0.000 0.872 49 Q CB -0.284 28.045 28.738 -0.681 0.000 0.925 49 Q HN 0.237 nan 8.270 nan 0.000 0.414 50 K N 1.247 121.603 120.400 -0.074 0.000 2.034 50 K HA -0.181 4.150 4.320 0.018 0.000 0.214 50 K C 1.923 178.599 176.600 0.126 0.000 1.051 50 K CA 1.524 57.827 56.287 0.027 0.000 0.931 50 K CB -0.364 32.132 32.500 -0.007 0.000 0.715 50 K HN 0.190 nan 8.250 nan 0.000 0.446 51 K N 0.615 121.075 120.400 0.101 0.000 2.097 51 K HA -0.064 4.266 4.320 0.018 0.000 0.205 51 K C 2.023 178.808 176.600 0.309 0.000 1.050 51 K CA 0.784 57.154 56.287 0.138 0.000 0.938 51 K CB -0.161 32.384 32.500 0.074 0.000 0.718 51 K HN 0.003 nan 8.250 nan 0.000 0.442 52 V N 1.229 121.338 119.914 0.325 0.000 3.217 52 V HA -0.042 4.088 4.120 0.018 0.000 0.264 52 V C -0.113 176.329 176.094 0.579 0.000 1.135 52 V CA 0.914 63.511 62.300 0.494 0.000 1.142 52 V CB -0.166 31.823 31.823 0.277 0.000 0.754 52 V HN 0.174 nan 8.190 nan 0.000 0.484 53 T N 4.025 118.903 114.554 0.539 0.000 2.727 53 T HA 0.571 4.932 4.350 0.018 0.000 0.298 53 T C -0.676 174.336 174.700 0.519 0.000 0.942 53 T CA 0.033 62.431 62.100 0.498 0.000 0.997 53 T CB 0.059 69.264 68.868 0.562 0.000 0.917 53 T HN 0.544 nan 8.240 nan 0.000 0.487 54 F N -0.271 119.803 119.950 0.207 0.000 2.926 54 F HA 0.642 5.178 4.527 0.014 0.000 0.321 54 F C -1.308 174.542 175.800 0.083 0.000 1.168 54 F CA -1.783 56.293 58.000 0.126 0.000 0.890 54 F CB 0.695 39.758 39.000 0.104 0.000 1.357 54 F HN 0.221 nan 8.300 nan 0.000 0.468 55 D N 0.134 120.723 120.400 0.315 0.000 2.210 55 D HA 0.586 5.236 4.640 0.018 0.000 0.249 55 D C -0.978 175.455 176.300 0.220 0.000 1.062 55 D CA -0.238 53.855 54.000 0.156 0.000 0.891 55 D CB 0.975 41.846 40.800 0.119 0.000 1.186 55 D HN 0.473 nan 8.370 nan 0.000 0.432 56 R N 1.970 122.521 120.500 0.085 0.000 2.407 56 R HA 0.519 4.870 4.340 0.018 0.000 0.303 56 R C -0.967 175.367 176.300 0.056 0.000 0.981 56 R CA -0.610 55.546 56.100 0.093 0.000 0.905 56 R CB 0.874 31.175 30.300 0.002 0.000 1.099 56 R HN 0.344 nan 8.270 nan 0.000 0.459 57 L N 2.967 124.225 121.223 0.059 0.000 2.325 57 L HA 0.494 4.845 4.340 0.018 0.000 0.281 57 L C -0.673 176.201 176.870 0.006 0.000 1.004 57 L CA -0.280 54.574 54.840 0.023 0.000 0.823 57 L CB 1.548 43.619 42.059 0.021 0.000 1.236 57 L HN 0.664 nan 8.230 nan 0.000 0.415 58 Q N 2.494 122.287 119.800 -0.012 0.000 2.331 58 Q HA 0.676 5.027 4.340 0.018 0.000 0.272 58 Q C -1.889 174.085 176.000 -0.042 0.000 1.062 58 Q CA -0.467 55.322 55.803 -0.023 0.000 0.806 58 Q CB 2.914 31.632 28.738 -0.034 0.000 1.312 58 Q HN 0.401 nan 8.270 nan 0.000 0.431 59 V N 5.445 125.334 119.914 -0.041 0.000 2.445 59 V HA 0.324 4.455 4.120 0.018 0.000 0.283 59 V C -0.657 175.414 176.094 -0.038 0.000 1.014 59 V CA -0.549 61.720 62.300 -0.052 0.000 0.852 59 V CB 1.319 33.109 31.823 -0.056 0.000 1.021 59 V HN 0.764 nan 8.190 nan 0.000 0.435 60 L N 5.525 126.681 121.223 -0.113 0.000 2.305 60 L HA 0.558 4.909 4.340 0.018 0.000 0.281 60 L C 0.270 177.121 176.870 -0.031 0.000 1.085 60 L CA -0.244 54.485 54.840 -0.184 0.000 0.813 60 L CB 1.034 42.777 42.059 -0.526 0.000 1.157 60 L HN 0.692 nan 8.230 nan 0.000 0.436 61 D N 0.776 121.244 120.400 0.113 0.000 2.627 61 D HA 0.109 4.760 4.640 0.018 0.000 0.259 61 D C 0.166 176.529 176.300 0.105 0.000 1.164 61 D CA -0.550 53.505 54.000 0.092 0.000 1.087 61 D CB 0.791 41.651 40.800 0.100 0.000 1.217 61 D HN 0.336 nan 8.370 nan 0.000 0.630 62 D N -1.310 119.099 120.400 0.016 0.000 2.224 62 D HA -0.112 4.538 4.640 0.018 0.000 0.205 62 D C 1.723 178.026 176.300 0.005 0.000 0.965 62 D CA 0.810 54.796 54.000 -0.023 0.000 0.852 62 D CB 0.062 40.793 40.800 -0.115 0.000 0.947 62 D HN 0.367 nan 8.370 nan 0.000 0.494 63 H N -0.128 119.025 119.070 0.139 0.000 2.299 63 H HA -0.147 4.419 4.556 0.018 0.000 0.302 63 H C 2.000 177.397 175.328 0.116 0.000 1.078 63 H CA 0.954 57.078 56.048 0.127 0.000 1.323 63 H CB -0.684 29.178 29.762 0.167 0.000 1.381 63 H HN 0.277 nan 8.280 nan 0.000 0.498 64 Y N 2.331 122.700 120.300 0.115 0.000 2.114 64 Y HA -0.269 4.293 4.550 0.019 0.000 0.282 64 Y C 2.595 178.455 175.900 -0.067 0.000 1.165 64 Y CA 1.727 59.756 58.100 -0.118 0.000 1.148 64 Y CB -0.085 38.215 38.460 -0.266 0.000 0.972 64 Y HN 0.009 nan 8.280 nan 0.000 0.504 65 R N 0.132 120.784 120.500 0.254 0.000 2.073 65 R HA -0.152 4.199 4.340 0.018 0.000 0.234 65 R C 1.826 178.138 176.300 0.020 0.000 1.134 65 R CA 1.436 57.614 56.100 0.130 0.000 0.952 65 R CB -0.646 29.727 30.300 0.122 0.000 0.850 65 R HN 0.413 nan 8.270 nan 0.000 0.433 66 D N 0.842 121.263 120.400 0.035 0.000 2.156 66 D HA -0.173 4.478 4.640 0.018 0.000 0.190 66 D C 2.122 178.415 176.300 -0.011 0.000 0.998 66 D CA 1.494 55.507 54.000 0.021 0.000 0.842 66 D CB -0.683 40.151 40.800 0.058 0.000 0.974 66 D HN -0.019 nan 8.370 nan 0.000 0.447 67 V N 1.701 121.596 119.914 -0.031 0.000 2.277 67 V HA -0.271 3.860 4.120 0.018 0.000 0.253 67 V C 2.671 178.701 176.094 -0.107 0.000 1.067 67 V CA 1.485 63.739 62.300 -0.076 0.000 1.047 67 V CB -0.670 31.066 31.823 -0.144 0.000 0.649 67 V HN 0.248 nan 8.190 nan 0.000 0.447 68 L N -0.290 120.817 121.223 -0.194 0.000 1.978 68 L HA -0.306 4.045 4.340 0.018 0.000 0.218 68 L C 2.781 179.594 176.870 -0.096 0.000 1.075 68 L CA 2.328 57.048 54.840 -0.200 0.000 0.767 68 L CB -0.431 41.484 42.059 -0.240 0.000 0.890 68 L HN 0.364 nan 8.230 nan 0.000 0.434 69 K N -0.367 119.997 120.400 -0.061 0.000 2.063 69 K HA -0.244 4.087 4.320 0.018 0.000 0.208 69 K C 1.836 178.422 176.600 -0.024 0.000 1.048 69 K CA 1.876 58.143 56.287 -0.033 0.000 0.928 69 K CB -0.242 32.248 32.500 -0.017 0.000 0.713 69 K HN 0.471 nan 8.250 nan 0.000 0.442 70 E N 0.461 120.650 120.200 -0.018 0.000 2.160 70 E HA -0.182 4.179 4.350 0.018 0.000 0.195 70 E C 1.977 178.579 176.600 0.004 0.000 0.991 70 E CA 1.303 57.703 56.400 -0.001 0.000 0.810 70 E CB -0.060 29.646 29.700 0.011 0.000 0.742 70 E HN 0.319 nan 8.360 nan 0.000 0.466 71 M N 0.108 119.705 119.600 -0.005 0.000 2.236 71 M HA -0.084 4.407 4.480 0.018 0.000 0.266 71 M C 1.958 178.238 176.300 -0.033 0.000 1.070 71 M CA 1.170 56.466 55.300 -0.007 0.000 1.137 71 M CB 0.114 32.710 32.600 -0.006 0.000 1.378 71 M HN -0.106 nan 8.290 nan 0.000 0.426 72 K N 0.449 120.825 120.400 -0.039 0.000 2.148 72 K HA -0.029 4.302 4.320 0.018 0.000 0.204 72 K C 2.073 178.658 176.600 -0.025 0.000 1.050 72 K CA 1.315 57.578 56.287 -0.038 0.000 0.942 72 K CB -0.292 32.184 32.500 -0.039 0.000 0.724 72 K HN 0.275 nan 8.250 nan 0.000 0.446 73 A N 2.012 124.821 122.820 -0.019 0.000 1.933 73 A HA -0.181 4.150 4.320 0.018 0.000 0.218 73 A C 1.764 179.340 177.584 -0.014 0.000 1.175 73 A CA 1.476 53.506 52.037 -0.012 0.000 0.628 73 A CB -0.214 18.782 19.000 -0.006 0.000 0.814 73 A HN 0.200 nan 8.150 nan 0.000 0.444 74 K N -0.551 119.838 120.400 -0.018 0.000 2.418 74 K HA 0.242 4.573 4.320 0.018 0.000 0.195 74 K C 1.910 178.490 176.600 -0.034 0.000 1.035 74 K CA 0.566 56.838 56.287 -0.025 0.000 1.003 74 K CB -0.020 32.462 32.500 -0.029 0.000 0.793 74 K HN 0.435 nan 8.250 nan 0.000 0.494 75 A N 1.202 124.004 122.820 -0.031 0.000 1.943 75 A HA -0.069 4.262 4.320 0.018 0.000 0.213 75 A C 1.935 179.510 177.584 -0.016 0.000 1.181 75 A CA 1.049 53.070 52.037 -0.027 0.000 0.653 75 A CB -0.276 18.709 19.000 -0.025 0.000 0.833 75 A HN 0.269 nan 8.150 nan 0.000 0.451 76 S N -1.042 114.651 115.700 -0.013 0.000 2.641 76 S HA -0.054 4.427 4.470 0.018 0.000 0.239 76 S C 1.257 175.853 174.600 -0.008 0.000 0.972 76 S CA 1.361 59.557 58.200 -0.007 0.000 0.954 76 S CB -0.570 62.626 63.200 -0.006 0.000 0.767 76 S HN 0.446 nan 8.310 nan 0.000 0.539 77 T N 0.795 115.341 114.554 -0.013 0.000 3.014 77 T HA 0.288 4.648 4.350 0.018 0.000 0.250 77 T C 0.429 175.119 174.700 -0.017 0.000 1.060 77 T CA -0.035 62.057 62.100 -0.014 0.000 1.040 77 T CB -0.064 68.793 68.868 -0.018 0.000 0.971 77 T HN 0.231 nan 8.240 nan 0.000 0.497 78 V N 2.277 122.180 119.914 -0.019 0.000 2.686 78 V HA 0.475 4.606 4.120 0.018 0.000 0.295 78 V C -0.093 175.995 176.094 -0.010 0.000 1.057 78 V CA -0.485 61.803 62.300 -0.021 0.000 1.012 78 V CB 1.541 33.346 31.823 -0.029 0.000 1.006 78 V HN 0.215 nan 8.190 nan 0.000 0.477 79 K N 2.935 123.328 120.400 -0.012 0.000 2.578 79 K HA 0.737 5.068 4.320 0.018 0.000 0.250 79 K C -0.982 175.614 176.600 -0.006 0.000 0.955 79 K CA -0.379 55.906 56.287 -0.003 0.000 0.825 79 K CB 1.595 34.094 32.500 -0.001 0.000 1.151 79 K HN 0.827 nan 8.250 nan 0.000 0.432 80 A N 3.932 126.752 122.820 0.000 0.000 2.340 80 A HA 0.619 4.950 4.320 0.018 0.000 0.331 80 A C -1.034 176.559 177.584 0.016 0.000 1.140 80 A CA -0.849 51.187 52.037 -0.001 0.000 0.801 80 A CB 0.935 19.928 19.000 -0.011 0.000 1.234 80 A HN 0.846 nan 8.150 nan 0.000 0.469 81 K N 0.754 121.166 120.400 0.020 0.000 2.258 81 K HA 0.792 5.123 4.320 0.018 0.000 0.236 81 K C -1.328 175.295 176.600 0.038 0.000 1.008 81 K CA -0.776 55.528 56.287 0.027 0.000 0.869 81 K CB 0.809 33.320 32.500 0.018 0.000 1.171 81 K HN 0.322 nan 8.250 nan 0.000 0.447 82 L N 0.913 122.155 121.223 0.031 0.000 2.379 82 L HA 0.332 4.683 4.340 0.018 0.000 0.269 82 L C -0.345 176.516 176.870 -0.016 0.000 1.084 82 L CA -0.824 54.029 54.840 0.021 0.000 0.802 82 L CB 0.227 42.288 42.059 0.003 0.000 1.175 82 L HN 0.471 nan 8.230 nan 0.000 0.448 83 L N 0.220 121.423 121.223 -0.033 0.000 2.379 83 L HA 0.515 4.866 4.340 0.018 0.000 0.269 83 L C 0.631 177.424 176.870 -0.128 0.000 1.084 83 L CA -0.029 54.777 54.840 -0.057 0.000 0.802 83 L CB 1.135 43.160 42.059 -0.057 0.000 1.175 83 L HN 0.815 nan 8.230 nan 0.000 0.448 84 S N 0.781 116.410 115.700 -0.118 0.000 2.600 84 S HA 0.293 4.774 4.470 0.018 0.000 0.265 84 S C 1.426 175.922 174.600 -0.173 0.000 1.325 84 S CA -0.561 57.552 58.200 -0.145 0.000 1.002 84 S CB 0.333 63.469 63.200 -0.106 0.000 0.921 84 S HN 0.465 nan 8.310 nan 0.000 0.554 85 I N 0.632 121.088 120.570 -0.191 0.000 2.151 85 I HA -0.223 3.958 4.170 0.018 0.000 0.243 85 I C 2.865 178.897 176.117 -0.142 0.000 1.080 85 I CA 2.007 63.196 61.300 -0.185 0.000 1.339 85 I CB -0.512 37.387 38.000 -0.168 0.000 1.039 85 I HN 0.868 nan 8.210 nan 0.000 0.409 86 E N 1.263 121.392 120.200 -0.118 0.000 2.051 86 E HA -0.263 4.097 4.350 0.018 0.000 0.192 86 E C 2.059 178.593 176.600 -0.110 0.000 0.991 86 E CA 1.533 57.874 56.400 -0.099 0.000 0.799 86 E CB 0.005 29.658 29.700 -0.078 0.000 0.748 86 E HN 0.485 nan 8.360 nan 0.000 0.449 87 E N 0.336 120.468 120.200 -0.114 0.000 2.065 87 E HA -0.271 4.089 4.350 0.018 0.000 0.201 87 E C 2.010 178.499 176.600 -0.186 0.000 1.016 87 E CA 1.319 57.641 56.400 -0.129 0.000 0.818 87 E CB -0.237 29.397 29.700 -0.110 0.000 0.749 87 E HN 0.370 nan 8.360 nan 0.000 0.453 88 A N 0.984 123.689 122.820 -0.191 0.000 1.834 88 A HA -0.271 4.060 4.320 0.018 0.000 0.216 88 A C 2.530 179.996 177.584 -0.196 0.000 1.203 88 A CA 1.729 53.632 52.037 -0.223 0.000 0.621 88 A CB -1.249 17.646 19.000 -0.175 0.000 0.841 88 A HN 0.461 nan 8.150 nan 0.000 0.446 89 C N -0.433 118.780 119.300 -0.144 0.000 2.353 89 C HA -0.210 4.260 4.460 0.018 0.000 0.272 89 C C 2.631 177.550 174.990 -0.118 0.000 1.165 89 C CA 1.646 60.597 59.018 -0.112 0.000 1.786 89 C CB -1.348 26.340 27.740 -0.087 0.000 2.071 89 C HN 0.627 nan 8.230 nan 0.000 0.451 90 K N 0.077 120.405 120.400 -0.120 0.000 2.442 90 K HA -0.044 4.287 4.320 0.018 0.000 0.198 90 K C 1.527 178.042 176.600 -0.141 0.000 1.044 90 K CA 0.865 57.090 56.287 -0.103 0.000 0.948 90 K CB -0.199 32.247 32.500 -0.089 0.000 0.762 90 K HN 0.552 nan 8.250 nan 0.000 0.472 91 L N 0.317 121.402 121.223 -0.231 0.000 2.446 91 L HA -0.009 4.342 4.340 0.018 0.000 0.219 91 L C 0.675 177.393 176.870 -0.255 0.000 1.116 91 L CA 0.346 54.977 54.840 -0.349 0.000 0.844 91 L CB 0.084 41.814 42.059 -0.548 0.000 0.970 91 L HN -0.068 nan 8.230 nan 0.000 0.457 92 T N 3.252 117.694 114.554 -0.187 0.000 2.817 92 T HA 0.103 4.464 4.350 0.018 0.000 0.295 92 T C -2.279 172.302 174.700 -0.199 0.000 0.958 92 T CA -0.844 61.154 62.100 -0.170 0.000 1.157 92 T CB 0.531 69.317 68.868 -0.137 0.000 0.898 92 T HN -0.007 nan 8.240 nan 0.000 0.536 93 P HA 0.206 nan 4.420 nan 0.000 0.276 93 P C -2.241 174.708 177.300 -0.585 0.000 1.235 93 P CA -1.724 61.036 63.100 -0.568 0.000 0.772 93 P CB 0.978 32.467 31.700 -0.353 0.000 0.871 94 P HA -0.190 nan 4.420 nan 0.000 0.221 94 P C 0.124 177.207 177.300 -0.362 0.000 1.151 94 P CA 1.839 64.542 63.100 -0.661 0.000 0.843 94 P CB -0.232 30.890 31.700 -0.962 0.000 0.778 95 H N -2.061 116.862 119.070 -0.245 0.000 2.423 95 H HA 0.462 5.029 4.556 0.018 0.000 0.237 95 H C -0.077 175.155 175.328 -0.160 0.000 1.391 95 H CA -0.633 55.319 56.048 -0.161 0.000 1.453 95 H CB 0.432 30.122 29.762 -0.121 0.000 1.484 95 H HN -0.122 nan 8.280 nan 0.000 0.505 96 S N 0.550 116.214 115.700 -0.059 0.000 2.704 96 S HA 0.719 5.200 4.470 0.018 0.000 0.305 96 S C 0.250 174.789 174.600 -0.101 0.000 1.107 96 S CA -0.676 57.453 58.200 -0.117 0.000 0.993 96 S CB 1.728 64.848 63.200 -0.134 0.000 1.110 96 S HN 0.673 nan 8.310 nan 0.000 0.534 97 A N 1.936 124.665 122.820 -0.153 0.000 2.491 97 A HA 0.371 4.702 4.320 0.018 0.000 0.261 97 A C 0.196 177.744 177.584 -0.060 0.000 1.101 97 A CA -0.333 51.649 52.037 -0.092 0.000 0.772 97 A CB -0.516 18.431 19.000 -0.089 0.000 1.043 97 A HN 0.686 nan 8.150 nan 0.000 0.501 98 K N 2.647 123.016 120.400 -0.052 0.000 2.397 98 K HA 0.297 4.628 4.320 0.018 0.000 0.265 98 K C 0.565 177.085 176.600 -0.133 0.000 0.982 98 K CA 0.261 56.491 56.287 -0.096 0.000 0.931 98 K CB 0.188 32.649 32.500 -0.066 0.000 0.943 98 K HN 0.476 nan 8.250 nan 0.000 0.501 99 S N 0.274 115.776 115.700 -0.330 0.000 2.569 99 S HA -0.017 4.464 4.470 0.018 0.000 0.274 99 S C 0.486 175.030 174.600 -0.093 0.000 1.353 99 S CA -0.286 57.692 58.200 -0.369 0.000 1.023 99 S CB 0.331 62.910 63.200 -1.036 0.000 0.876 99 S HN 0.652 nan 8.310 nan 0.000 0.540 100 K N 1.816 122.270 120.400 0.090 0.000 2.365 100 K HA 0.087 4.418 4.320 0.018 0.000 0.197 100 K C 0.149 176.986 176.600 0.395 0.000 1.042 100 K CA 0.720 57.154 56.287 0.245 0.000 0.987 100 K CB -0.025 32.675 32.500 0.335 0.000 0.779 100 K HN 0.667 nan 8.250 nan 0.000 0.484 101 F N 1.027 120.938 119.950 -0.065 0.000 2.894 101 F HA 0.150 4.687 4.527 0.017 0.000 0.310 101 F C 1.433 177.260 175.800 0.046 0.000 1.204 101 F CA -0.593 57.394 58.000 -0.022 0.000 1.290 101 F CB 0.269 39.246 39.000 -0.037 0.000 1.317 101 F HN 0.190 nan 8.300 nan 0.000 0.545 102 G N 0.710 109.602 108.800 0.153 0.000 4.951 102 G HA2 -0.388 3.582 3.960 0.018 0.000 0.295 102 G HA3 -0.388 3.582 3.960 0.018 0.000 0.295 102 G C 0.143 175.118 174.900 0.125 0.000 1.540 102 G CA -0.033 45.156 45.100 0.149 0.000 1.044 102 G HN 0.434 nan 8.290 nan 0.000 0.731 103 Y N 1.946 122.294 120.300 0.081 0.000 2.709 103 Y HA 0.457 5.018 4.550 0.018 0.000 0.348 103 Y C 0.797 176.730 175.900 0.055 0.000 1.267 103 Y CA -0.826 57.311 58.100 0.061 0.000 1.486 103 Y CB -0.108 38.389 38.460 0.062 0.000 1.356 103 Y HN 1.128 nan 8.280 nan 0.000 0.639 104 G N -0.205 108.635 108.800 0.067 0.000 2.569 104 G HA2 0.529 4.499 3.960 0.018 0.000 0.300 104 G HA3 0.529 4.499 3.960 0.018 0.000 0.300 104 G C 0.441 175.363 174.900 0.037 0.000 1.269 104 G CA -0.859 44.231 45.100 -0.016 0.000 0.959 104 G HN 1.112 nan 8.290 nan 0.000 0.478 105 A N 1.077 123.894 122.820 -0.005 0.000 1.916 105 A HA -0.323 4.008 4.320 0.018 0.000 0.224 105 A C 2.347 179.933 177.584 0.005 0.000 1.366 105 A CA 3.493 55.523 52.037 -0.011 0.000 0.692 105 A CB -0.913 18.058 19.000 -0.049 0.000 0.841 105 A HN 1.101 nan 8.150 nan 0.000 0.480 106 K N -0.233 120.175 120.400 0.012 0.000 2.089 106 K HA -0.240 4.091 4.320 0.018 0.000 0.210 106 K C 1.384 178.000 176.600 0.026 0.000 1.048 106 K CA 2.168 58.462 56.287 0.012 0.000 0.926 106 K CB -0.744 31.772 32.500 0.027 0.000 0.714 106 K HN 0.590 nan 8.250 nan 0.000 0.448 107 D N 0.760 121.198 120.400 0.063 0.000 2.084 107 D HA -0.122 4.529 4.640 0.018 0.000 0.194 107 D C 2.158 178.493 176.300 0.059 0.000 0.990 107 D CA 1.694 55.740 54.000 0.076 0.000 0.826 107 D CB -0.294 40.596 40.800 0.150 0.000 0.971 107 D HN 0.108 nan 8.370 nan 0.000 0.453 108 V N 1.379 121.352 119.914 0.099 0.000 2.219 108 V HA -0.261 3.869 4.120 0.018 0.000 0.248 108 V C 2.457 178.550 176.094 -0.003 0.000 1.053 108 V CA 1.715 64.049 62.300 0.057 0.000 1.009 108 V CB -0.561 31.308 31.823 0.076 0.000 0.636 108 V HN 0.133 nan 8.190 nan 0.000 0.445 109 R N 0.096 120.587 120.500 -0.015 0.000 2.438 109 R HA -0.170 4.181 4.340 0.018 0.000 0.227 109 R C 1.096 177.380 176.300 -0.026 0.000 1.153 109 R CA 1.198 57.275 56.100 -0.038 0.000 1.059 109 R CB -0.181 30.083 30.300 -0.059 0.000 0.831 109 R HN 0.480 nan 8.270 nan 0.000 0.487 110 N N -0.275 118.415 118.700 -0.016 0.000 2.143 110 N HA 0.122 4.873 4.740 0.018 0.000 0.229 110 N C -0.659 174.838 175.510 -0.023 0.000 1.294 110 N CA -0.060 52.981 53.050 -0.015 0.000 0.883 110 N CB 0.631 39.116 38.487 -0.004 0.000 1.148 110 N HN 0.103 nan 8.380 nan 0.000 0.511 111 L N 1.176 122.379 121.223 -0.032 0.000 3.762 111 L HA -0.223 4.128 4.340 0.018 0.000 0.460 111 L C 0.060 176.906 176.870 -0.040 0.000 1.255 111 L CA 0.199 55.012 54.840 -0.045 0.000 0.783 111 L CB -2.227 39.804 42.059 -0.047 0.000 1.600 111 L HN 0.131 nan 8.230 nan 0.000 0.862 112 S N -1.306 114.373 115.700 -0.035 0.000 2.586 112 S HA 0.503 4.984 4.470 0.018 0.000 0.274 112 S C 1.321 175.890 174.600 -0.053 0.000 1.281 112 S CA 0.144 58.327 58.200 -0.029 0.000 1.035 112 S CB 2.078 65.275 63.200 -0.004 0.000 0.962 112 S HN 0.353 nan 8.310 nan 0.000 0.512 113 S N 3.199 118.875 115.700 -0.039 0.000 2.327 113 S HA -0.336 4.145 4.470 0.018 0.000 0.374 113 S C 2.116 176.670 174.600 -0.077 0.000 1.025 113 S CA 2.494 60.667 58.200 -0.045 0.000 2.076 113 S CB -0.865 62.320 63.200 -0.025 0.000 1.611 113 S HN 0.936 nan 8.310 nan 0.000 0.473 114 R N 1.674 122.129 120.500 -0.076 0.000 2.083 114 R HA -0.044 4.307 4.340 0.018 0.000 0.237 114 R C 2.369 178.472 176.300 -0.328 0.000 1.137 114 R CA 1.690 57.715 56.100 -0.124 0.000 0.951 114 R CB -1.069 29.198 30.300 -0.054 0.000 0.851 114 R HN 0.387 nan 8.270 nan 0.000 0.434 115 A N 2.173 124.734 122.820 -0.432 0.000 1.881 115 A HA -0.237 4.094 4.320 0.018 0.000 0.219 115 A C 2.619 179.900 177.584 -0.505 0.000 1.215 115 A CA 2.895 54.422 52.037 -0.850 0.000 0.648 115 A CB -1.174 17.685 19.000 -0.235 0.000 0.832 115 A HN 0.425 nan 8.150 nan 0.000 0.455 116 V N -1.368 118.401 119.914 -0.240 0.000 2.255 116 V HA -0.290 3.841 4.120 0.018 0.000 0.247 116 V C 1.909 177.922 176.094 -0.135 0.000 1.051 116 V CA 2.718 64.924 62.300 -0.157 0.000 1.018 116 V CB -1.534 30.226 31.823 -0.105 0.000 0.641 116 V HN 0.484 nan 8.190 nan 0.000 0.445 117 N N -0.076 118.557 118.700 -0.111 0.000 2.192 117 N HA -0.199 4.552 4.740 0.018 0.000 0.188 117 N C 1.895 177.410 175.510 0.008 0.000 1.013 117 N CA 1.915 54.938 53.050 -0.046 0.000 0.863 117 N CB -0.663 37.807 38.487 -0.029 0.000 0.990 117 N HN 0.846 nan 8.380 nan 0.000 0.430 118 H N -0.304 118.656 119.070 -0.183 0.000 2.482 118 H HA 0.131 4.697 4.556 0.018 0.000 0.286 118 H C 1.811 177.110 175.328 -0.049 0.000 1.017 118 H CA 0.502 56.494 56.048 -0.093 0.000 1.322 118 H CB 0.202 29.909 29.762 -0.092 0.000 1.426 118 H HN 0.166 nan 8.280 nan 0.000 0.546 119 I N 0.476 120.958 120.570 -0.147 0.000 2.226 119 I HA -0.259 3.922 4.170 0.018 0.000 0.245 119 I C 2.619 178.706 176.117 -0.051 0.000 1.100 119 I CA 0.971 62.195 61.300 -0.128 0.000 1.374 119 I CB -0.268 37.672 38.000 -0.100 0.000 1.057 119 I HN 0.207 nan 8.210 nan 0.000 0.413 120 R N 0.841 121.322 120.500 -0.033 0.000 2.103 120 R HA -0.183 4.168 4.340 0.018 0.000 0.242 120 R C 2.575 178.930 176.300 0.092 0.000 1.142 120 R CA 2.106 58.221 56.100 0.024 0.000 0.960 120 R CB -0.390 29.915 30.300 0.008 0.000 0.858 120 R HN 0.488 nan 8.270 nan 0.000 0.439 121 S N -0.277 115.457 115.700 0.057 0.000 2.436 121 S HA -0.031 4.450 4.470 0.018 0.000 0.228 121 S C 2.071 176.688 174.600 0.028 0.000 1.014 121 S CA 0.776 59.023 58.200 0.078 0.000 0.950 121 S CB -0.191 63.101 63.200 0.153 0.000 0.784 121 S HN 0.043 nan 8.310 nan 0.000 0.504 122 V N 1.201 121.068 119.914 -0.078 0.000 2.261 122 V HA -0.135 3.995 4.120 0.018 0.000 0.246 122 V C 2.250 178.359 176.094 0.026 0.000 1.047 122 V CA 1.865 64.103 62.300 -0.104 0.000 1.015 122 V CB -1.016 30.687 31.823 -0.201 0.000 0.642 122 V HN 0.731 nan 8.190 nan 0.000 0.446 123 W N 0.914 122.154 121.300 -0.100 0.000 2.335 123 W HA -0.196 4.475 4.660 0.019 0.000 0.311 123 W C 2.425 178.918 176.519 -0.043 0.000 1.213 123 W CA 2.042 59.348 57.345 -0.065 0.000 1.274 123 W CB -0.127 29.298 29.460 -0.057 0.000 1.148 123 W HN 0.275 nan 8.180 nan 0.000 0.498 124 E N 0.346 120.623 120.200 0.129 0.000 2.110 124 E HA -0.223 4.138 4.350 0.018 0.000 0.193 124 E C 1.793 178.354 176.600 -0.064 0.000 0.988 124 E CA 1.557 57.972 56.400 0.024 0.000 0.804 124 E CB -0.829 28.921 29.700 0.082 0.000 0.745 124 E HN 0.450 nan 8.360 nan 0.000 0.458 125 D N 0.101 120.474 120.400 -0.045 0.000 2.144 125 D HA -0.157 4.494 4.640 0.018 0.000 0.200 125 D C 1.909 178.137 176.300 -0.120 0.000 0.978 125 D CA 0.500 54.467 54.000 -0.055 0.000 0.833 125 D CB 0.180 40.967 40.800 -0.021 0.000 0.961 125 D HN 0.093 nan 8.370 nan 0.000 0.470 126 L N 0.781 121.889 121.223 -0.191 0.000 2.275 126 L HA -0.042 4.309 4.340 0.018 0.000 0.215 126 L C 2.404 179.084 176.870 -0.317 0.000 1.119 126 L CA 0.784 55.464 54.840 -0.266 0.000 0.790 126 L CB -0.433 41.412 42.059 -0.356 0.000 0.919 126 L HN 0.147 nan 8.230 nan 0.000 0.443 127 L N -1.688 119.332 121.223 -0.339 0.000 2.102 127 L HA -0.111 4.240 4.340 0.018 0.000 0.202 127 L C 2.298 179.076 176.870 -0.154 0.000 1.076 127 L CA 0.888 55.557 54.840 -0.284 0.000 0.761 127 L CB -0.164 41.729 42.059 -0.276 0.000 0.921 127 L HN 0.217 nan 8.230 nan 0.000 0.444 128 E N -0.828 119.305 120.200 -0.112 0.000 2.076 128 E HA -0.125 4.236 4.350 0.018 0.000 0.190 128 E C 0.461 177.027 176.600 -0.058 0.000 0.979 128 E CA 0.433 56.794 56.400 -0.065 0.000 0.807 128 E CB 0.211 29.888 29.700 -0.038 0.000 0.761 128 E HN 0.199 nan 8.360 nan 0.000 0.454 129 D N -0.234 120.128 120.400 -0.063 0.000 2.274 129 D HA 0.072 4.723 4.640 0.018 0.000 0.239 129 D C -0.072 176.191 176.300 -0.062 0.000 1.104 129 D CA 0.112 54.083 54.000 -0.049 0.000 0.840 129 D CB 1.642 42.421 40.800 -0.035 0.000 1.100 129 D HN -0.163 nan 8.370 nan 0.000 0.477 130 T N 3.140 117.664 114.554 -0.050 0.000 3.022 130 T HA 0.070 4.431 4.350 0.018 0.000 0.250 130 T C 1.025 175.701 174.700 -0.040 0.000 1.060 130 T CA 0.406 62.475 62.100 -0.051 0.000 1.013 130 T CB 0.507 69.350 68.868 -0.043 0.000 0.982 130 T HN 0.488 nan 8.240 nan 0.000 0.508 131 E N 0.170 120.352 120.200 -0.030 0.000 2.414 131 E HA 0.111 4.471 4.350 0.018 0.000 0.208 131 E C 0.083 176.676 176.600 -0.011 0.000 0.820 131 E CA 0.039 56.427 56.400 -0.019 0.000 1.143 131 E CB 0.424 30.116 29.700 -0.013 0.000 1.150 131 E HN 0.112 nan 8.360 nan 0.000 0.540 132 T N 4.863 119.411 114.554 -0.010 0.000 2.758 132 T HA 0.056 4.417 4.350 0.018 0.000 0.281 132 T C -2.482 172.218 174.700 0.000 0.000 0.963 132 T CA -0.785 61.317 62.100 0.003 0.000 1.201 132 T CB 0.096 68.968 68.868 0.007 0.000 0.906 132 T HN -0.103 nan 8.240 nan 0.000 0.528 133 P HA 0.063 nan 4.420 nan 0.000 0.260 133 P C 0.226 177.520 177.300 -0.010 0.000 1.172 133 P CA 0.115 63.223 63.100 0.014 0.000 0.760 133 P CB 0.250 32.001 31.700 0.085 0.000 0.773 134 I N 2.452 122.993 120.570 -0.047 0.000 2.882 134 I HA 0.080 4.261 4.170 0.018 0.000 0.286 134 I C 1.136 177.224 176.117 -0.049 0.000 1.139 134 I CA 0.044 61.315 61.300 -0.049 0.000 1.379 134 I CB 0.404 38.353 38.000 -0.085 0.000 1.410 134 I HN 0.358 nan 8.210 nan 0.000 0.594 135 D N 3.348 123.731 120.400 -0.028 0.000 2.210 135 D HA 0.290 4.941 4.640 0.018 0.000 0.249 135 D C -0.790 175.473 176.300 -0.062 0.000 1.062 135 D CA -0.106 53.876 54.000 -0.031 0.000 0.891 135 D CB 1.614 42.424 40.800 0.017 0.000 1.186 135 D HN 0.655 nan 8.370 nan 0.000 0.432 136 T N -0.449 114.049 114.554 -0.094 0.000 2.901 136 T HA 0.516 4.877 4.350 0.018 0.000 0.293 136 T C -0.291 174.281 174.700 -0.213 0.000 1.084 136 T CA -0.758 61.249 62.100 -0.154 0.000 1.008 136 T CB 1.649 70.432 68.868 -0.140 0.000 1.170 136 T HN 0.246 nan 8.240 nan 0.000 0.509 137 T N 1.553 115.847 114.554 -0.432 0.000 2.855 137 T HA 0.631 4.992 4.350 0.018 0.000 0.281 137 T C -0.808 173.616 174.700 -0.461 0.000 1.007 137 T CA -0.655 61.163 62.100 -0.470 0.000 1.009 137 T CB 0.850 69.318 68.868 -0.668 0.000 0.983 137 T HN 0.701 nan 8.240 nan 0.000 0.455 138 I N 4.304 124.762 120.570 -0.187 0.000 2.389 138 I HA 0.487 4.668 4.170 0.018 0.000 0.288 138 I C -1.095 175.032 176.117 0.017 0.000 0.999 138 I CA -0.798 60.471 61.300 -0.051 0.000 1.129 138 I CB 0.726 38.761 38.000 0.059 0.000 1.288 138 I HN 0.401 nan 8.210 nan 0.000 0.444 139 M N 6.237 125.894 119.600 0.096 0.000 2.602 139 M HA 0.472 4.963 4.480 0.018 0.000 0.312 139 M C -0.314 176.060 176.300 0.123 0.000 1.181 139 M CA -0.630 54.753 55.300 0.140 0.000 0.910 139 M CB 1.850 34.603 32.600 0.256 0.000 1.723 139 M HN 0.598 nan 8.290 nan 0.000 0.459 140 A N 2.556 125.432 122.820 0.093 0.000 2.350 140 A HA 0.285 4.616 4.320 0.018 0.000 0.293 140 A C 0.090 177.729 177.584 0.091 0.000 1.231 140 A CA -0.323 51.759 52.037 0.076 0.000 0.883 140 A CB -0.102 18.929 19.000 0.053 0.000 1.133 140 A HN 0.756 nan 8.150 nan 0.000 0.533 141 K N 2.977 123.435 120.400 0.097 0.000 2.316 141 K HA 0.222 4.552 4.320 0.018 0.000 0.289 141 K C 0.188 176.837 176.600 0.082 0.000 1.070 141 K CA -0.014 56.328 56.287 0.092 0.000 0.928 141 K CB 0.404 32.963 32.500 0.098 0.000 1.039 141 K HN 0.628 nan 8.250 nan 0.000 0.480 142 S N 4.203 119.941 115.700 0.063 0.000 2.505 142 S HA 0.122 4.603 4.470 0.018 0.000 0.276 142 S C -0.740 173.847 174.600 -0.021 0.000 1.274 142 S CA -0.230 57.993 58.200 0.039 0.000 1.053 142 S CB 0.447 63.670 63.200 0.039 0.000 0.919 142 S HN 0.687 nan 8.310 nan 0.000 0.490 143 E N 1.999 122.181 120.200 -0.031 0.000 2.367 143 E HA 0.474 4.835 4.350 0.018 0.000 0.273 143 E C -1.105 175.196 176.600 -0.498 0.000 0.903 143 E CA -1.040 55.233 56.400 -0.210 0.000 0.764 143 E CB 2.173 31.848 29.700 -0.042 0.000 1.252 143 E HN 0.595 nan 8.360 nan 0.000 0.446 144 V N 0.076 119.441 119.914 -0.914 0.000 2.612 144 V HA 0.782 4.913 4.120 0.018 0.000 0.301 144 V C -1.088 174.153 176.094 -1.421 0.000 1.046 144 V CA -0.114 61.578 62.300 -1.013 0.000 0.946 144 V CB 0.418 31.671 31.823 -0.950 0.000 1.003 144 V HN 0.621 nan 8.190 nan 0.000 0.459 145 F N 2.590 122.115 119.950 -0.708 0.000 2.754 145 F HA 0.679 5.217 4.527 0.019 0.000 0.320 145 F C -0.219 175.246 175.800 -0.558 0.000 1.156 145 F CA -0.738 56.901 58.000 -0.603 0.000 0.950 145 F CB 1.403 40.001 39.000 -0.669 0.000 1.388 145 F HN 0.789 nan 8.300 nan 0.000 0.485 146 C N 3.272 122.579 119.300 0.012 0.000 2.281 146 C HA 0.740 5.210 4.460 0.018 0.000 0.323 146 C C 0.067 175.264 174.990 0.345 0.000 1.270 146 C CA -0.804 58.307 59.018 0.156 0.000 1.559 146 C CB -0.515 27.285 27.740 0.100 0.000 2.239 146 C HN 0.789 nan 8.230 nan 0.000 0.488 147 V N 5.883 126.126 119.914 0.549 0.000 2.902 147 V HA 0.057 4.188 4.120 0.018 0.000 0.297 147 V C 0.497 176.702 176.094 0.185 0.000 1.230 147 V CA 0.627 63.152 62.300 0.376 0.000 1.344 147 V CB -0.137 31.764 31.823 0.131 0.000 0.889 147 V HN 1.113 nan 8.190 nan 0.000 0.515 148 Q N 4.810 124.679 119.800 0.115 0.000 2.479 148 Q HA 0.177 4.528 4.340 0.018 0.000 0.267 148 Q C -1.768 174.257 176.000 0.040 0.000 1.071 148 Q CA -0.262 55.577 55.803 0.060 0.000 0.935 148 Q CB -0.022 28.729 28.738 0.022 0.000 1.295 148 Q HN 0.587 nan 8.270 nan 0.000 0.476 149 P HA -0.287 nan 4.420 nan 0.000 0.210 149 P C -0.376 176.932 177.300 0.014 0.000 1.151 149 P CA 1.942 65.056 63.100 0.024 0.000 0.949 149 P CB -0.204 31.506 31.700 0.017 0.000 0.786 150 E N 1.760 121.963 120.200 0.005 0.000 1.800 150 E HA -0.045 4.316 4.350 0.018 0.000 0.262 150 E C -0.473 176.121 176.600 -0.010 0.000 1.219 150 E CA 0.116 56.514 56.400 -0.003 0.000 1.051 150 E CB -0.994 28.703 29.700 -0.007 0.000 1.074 150 E HN 0.269 nan 8.360 nan 0.000 0.433 151 K N 1.852 122.248 120.400 -0.008 0.000 4.483 151 K HA -0.264 4.067 4.320 0.018 0.000 0.487 151 K C 1.003 177.583 176.600 -0.033 0.000 1.159 151 K CA 0.790 57.067 56.287 -0.017 0.000 1.030 151 K CB -1.069 31.418 32.500 -0.021 0.000 1.904 151 K HN 0.937 nan 8.250 nan 0.000 0.278 152 G N 2.414 111.191 108.800 -0.039 0.000 2.595 152 G HA2 -0.294 3.677 3.960 0.018 0.000 0.297 152 G HA3 -0.294 3.677 3.960 0.018 0.000 0.297 152 G C 0.769 175.616 174.900 -0.089 0.000 1.181 152 G CA 0.656 45.703 45.100 -0.089 0.000 0.963 152 G HN 1.864 nan 8.290 nan 0.000 0.541 153 G N 0.148 108.888 108.800 -0.100 0.000 2.273 153 G HA2 -0.206 3.765 3.960 0.018 0.000 0.280 153 G HA3 -0.206 3.765 3.960 0.018 0.000 0.280 153 G C 0.465 175.300 174.900 -0.108 0.000 1.047 153 G CA 1.534 46.584 45.100 -0.083 0.000 0.869 153 G HN 1.122 nan 8.290 nan 0.000 0.502 154 R N -0.336 120.038 120.500 -0.209 0.000 2.758 154 R HA 0.217 4.568 4.340 0.018 0.000 0.263 154 R C 0.671 176.892 176.300 -0.131 0.000 1.010 154 R CA 0.449 56.369 56.100 -0.299 0.000 1.114 154 R CB 0.491 30.398 30.300 -0.655 0.000 0.985 154 R HN 0.379 nan 8.270 nan 0.000 0.439 155 K N 2.987 123.360 120.400 -0.045 0.000 2.174 155 K HA 0.255 4.586 4.320 0.018 0.000 0.275 155 K C -1.969 174.597 176.600 -0.056 0.000 1.015 155 K CA -1.561 54.658 56.287 -0.114 0.000 0.933 155 K CB 0.694 32.986 32.500 -0.347 0.000 1.025 155 K HN 0.414 nan 8.250 nan 0.000 0.463 156 P HA 0.088 nan 4.420 nan 0.000 0.276 156 P C -0.755 176.547 177.300 0.002 0.000 1.244 156 P CA -0.450 62.637 63.100 -0.023 0.000 0.801 156 P CB 0.850 32.531 31.700 -0.032 0.000 1.006 157 A N 2.773 125.611 122.820 0.029 0.000 2.492 157 A HA 0.136 4.467 4.320 0.018 0.000 0.236 157 A C 0.716 178.331 177.584 0.051 0.000 1.078 157 A CA 0.068 52.140 52.037 0.058 0.000 0.773 157 A CB -0.160 18.873 19.000 0.056 0.000 1.023 157 A HN 0.514 nan 8.150 nan 0.000 0.504 158 R N -0.715 119.834 120.500 0.081 0.000 2.607 158 R HA 0.627 4.978 4.340 0.018 0.000 0.261 158 R C -1.188 175.163 176.300 0.086 0.000 1.051 158 R CA -0.588 55.564 56.100 0.087 0.000 1.110 158 R CB 0.820 31.188 30.300 0.114 0.000 1.158 158 R HN 0.646 nan 8.270 nan 0.000 0.543 159 L N 2.468 123.749 121.223 0.097 0.000 2.342 159 L HA 0.442 4.793 4.340 0.018 0.000 0.276 159 L C -0.448 176.511 176.870 0.147 0.000 0.997 159 L CA -0.685 54.217 54.840 0.104 0.000 0.838 159 L CB 1.596 43.696 42.059 0.068 0.000 1.224 159 L HN 0.442 nan 8.230 nan 0.000 0.416 160 I N 3.698 124.372 120.570 0.173 0.000 2.440 160 I HA 0.509 4.690 4.170 0.018 0.000 0.294 160 I C -0.700 175.573 176.117 0.261 0.000 0.995 160 I CA -0.114 61.322 61.300 0.227 0.000 1.306 160 I CB 1.591 39.736 38.000 0.241 0.000 1.407 160 I HN 0.284 nan 8.210 nan 0.000 0.501 161 V N 8.707 128.776 119.914 0.259 0.000 2.525 161 V HA 0.582 4.713 4.120 0.018 0.000 0.299 161 V C -0.926 175.294 176.094 0.210 0.000 1.034 161 V CA -0.376 62.009 62.300 0.142 0.000 0.863 161 V CB 1.281 33.179 31.823 0.126 0.000 0.999 161 V HN 0.634 nan 8.190 nan 0.000 0.423 162 F N 5.526 125.511 119.950 0.058 0.000 2.631 162 F HA 0.926 5.465 4.527 0.020 0.000 0.308 162 F C -3.048 172.766 175.800 0.024 0.000 1.097 162 F CA -2.470 55.557 58.000 0.044 0.000 0.952 162 F CB 1.695 40.718 39.000 0.038 0.000 1.307 162 F HN 0.303 nan 8.300 nan 0.000 0.450 163 P HA 0.191 nan 4.420 nan 0.000 0.284 163 P C -1.124 176.255 177.300 0.131 0.000 1.292 163 P CA -0.166 62.972 63.100 0.064 0.000 0.800 163 P CB 1.358 33.080 31.700 0.037 0.000 1.188 164 D N -0.809 119.607 120.400 0.028 0.000 2.378 164 D HA -0.059 4.592 4.640 0.018 0.000 0.238 164 D C 1.308 177.602 176.300 -0.010 0.000 1.180 164 D CA -0.279 53.718 54.000 -0.006 0.000 0.895 164 D CB 0.252 40.970 40.800 -0.136 0.000 1.192 164 D HN 0.077 nan 8.370 nan 0.000 0.438 165 L N 3.218 124.416 121.223 -0.043 0.000 2.079 165 L HA 0.037 4.388 4.340 0.018 0.000 0.210 165 L C 2.091 178.964 176.870 0.005 0.000 1.081 165 L CA 2.478 57.295 54.840 -0.038 0.000 0.752 165 L CB -1.009 40.975 42.059 -0.124 0.000 0.896 165 L HN 0.696 nan 8.230 nan 0.000 0.433 166 G N -1.339 107.460 108.800 -0.001 0.000 2.418 166 G HA2 -0.210 3.761 3.960 0.018 0.000 0.217 166 G HA3 -0.210 3.761 3.960 0.018 0.000 0.217 166 G C 1.548 176.412 174.900 -0.060 0.000 1.158 166 G CA 1.050 46.139 45.100 -0.019 0.000 0.771 166 G HN 0.331 nan 8.290 nan 0.000 0.545 167 V N 0.439 120.307 119.914 -0.076 0.000 2.343 167 V HA -0.151 3.980 4.120 0.018 0.000 0.247 167 V C 2.867 178.965 176.094 0.008 0.000 1.051 167 V CA 2.088 64.362 62.300 -0.043 0.000 1.036 167 V CB -0.468 31.320 31.823 -0.058 0.000 0.654 167 V HN 0.275 nan 8.190 nan 0.000 0.451 168 R N -0.523 119.988 120.500 0.017 0.000 2.120 168 R HA -0.124 4.227 4.340 0.018 0.000 0.234 168 R C 2.133 178.445 176.300 0.020 0.000 1.123 168 R CA 1.323 57.443 56.100 0.034 0.000 0.975 168 R CB -0.388 29.926 30.300 0.023 0.000 0.866 168 R HN 0.434 nan 8.270 nan 0.000 0.446 169 V N -0.350 119.568 119.914 0.006 0.000 2.244 169 V HA -0.338 3.793 4.120 0.018 0.000 0.244 169 V C 2.349 178.453 176.094 0.016 0.000 1.042 169 V CA 1.832 64.123 62.300 -0.015 0.000 1.006 169 V CB -0.540 31.270 31.823 -0.022 0.000 0.641 169 V HN 0.492 nan 8.190 nan 0.000 0.446 170 C N -0.061 119.281 119.300 0.070 0.000 2.398 170 C HA -0.200 4.271 4.460 0.018 0.000 0.279 170 C C 2.650 177.772 174.990 0.219 0.000 1.250 170 C CA 1.071 60.214 59.018 0.208 0.000 1.786 170 C CB -1.247 26.677 27.740 0.308 0.000 2.018 170 C HN 0.625 nan 8.230 nan 0.000 0.494 171 E N 0.870 121.153 120.200 0.138 0.000 2.049 171 E HA -0.237 4.124 4.350 0.018 0.000 0.198 171 E C 2.220 178.910 176.600 0.150 0.000 1.007 171 E CA 1.387 57.882 56.400 0.158 0.000 0.809 171 E CB -0.192 29.600 29.700 0.154 0.000 0.749 171 E HN 0.676 nan 8.360 nan 0.000 0.450 172 K N 0.383 120.836 120.400 0.089 0.000 2.009 172 K HA -0.152 4.179 4.320 0.018 0.000 0.210 172 K C 2.320 178.968 176.600 0.080 0.000 1.049 172 K CA 1.556 57.882 56.287 0.064 0.000 0.929 172 K CB -0.280 32.160 32.500 -0.101 0.000 0.714 172 K HN 0.131 nan 8.250 nan 0.000 0.440 173 M N 0.647 120.260 119.600 0.023 0.000 2.113 173 M HA -0.256 4.235 4.480 0.018 0.000 0.255 173 M C 2.473 178.827 176.300 0.090 0.000 1.073 173 M CA 2.173 57.453 55.300 -0.033 0.000 1.091 173 M CB -0.571 31.898 32.600 -0.219 0.000 1.309 173 M HN 0.290 nan 8.290 nan 0.000 0.407 174 A N -1.139 121.836 122.820 0.259 0.000 2.081 174 A HA 0.147 4.478 4.320 0.018 0.000 0.214 174 A C 1.832 179.513 177.584 0.161 0.000 1.158 174 A CA 0.799 53.017 52.037 0.302 0.000 0.724 174 A CB -0.093 19.151 19.000 0.407 0.000 0.826 174 A HN 0.504 nan 8.150 nan 0.000 0.463 175 L N -2.924 118.377 121.223 0.130 0.000 2.920 175 L HA 0.184 4.535 4.340 0.018 0.000 0.257 175 L C 1.847 178.730 176.870 0.022 0.000 1.150 175 L CA 0.050 54.906 54.840 0.027 0.000 0.959 175 L CB 0.092 42.142 42.059 -0.014 0.000 1.321 175 L HN 0.451 nan 8.230 nan 0.000 0.555 176 Y N 1.352 121.639 120.300 -0.022 0.000 2.145 176 Y HA -0.306 4.255 4.550 0.018 0.000 0.286 176 Y C 2.186 178.082 175.900 -0.007 0.000 1.145 176 Y CA 2.081 60.172 58.100 -0.015 0.000 1.148 176 Y CB 0.096 38.534 38.460 -0.037 0.000 0.981 176 Y HN 0.176 nan 8.280 nan 0.000 0.507 177 D N -0.827 119.573 120.400 0.001 0.000 2.218 177 D HA -0.146 4.505 4.640 0.018 0.000 0.204 177 D C 2.158 178.361 176.300 -0.162 0.000 0.976 177 D CA 1.171 55.112 54.000 -0.099 0.000 0.853 177 D CB -0.040 40.764 40.800 0.005 0.000 0.939 177 D HN 0.284 nan 8.370 nan 0.000 0.481 178 V N -0.327 119.498 119.914 -0.147 0.000 2.273 178 V HA -0.137 3.994 4.120 0.018 0.000 0.242 178 V C 2.524 178.472 176.094 -0.243 0.000 1.035 178 V CA 0.917 63.111 62.300 -0.177 0.000 1.013 178 V CB -0.533 31.168 31.823 -0.202 0.000 0.652 178 V HN 0.050 nan 8.190 nan 0.000 0.452 179 V N 1.322 121.063 119.914 -0.289 0.000 2.944 179 V HA -0.183 3.947 4.120 0.018 0.000 0.265 179 V C 1.995 177.925 176.094 -0.272 0.000 1.125 179 V CA 2.239 64.373 62.300 -0.278 0.000 1.145 179 V CB -0.293 31.417 31.823 -0.188 0.000 0.725 179 V HN 0.781 nan 8.190 nan 0.000 0.510 180 S N -4.076 111.454 115.700 -0.284 0.000 2.701 180 S HA 0.141 4.622 4.470 0.018 0.000 0.242 180 S C 1.134 175.602 174.600 -0.220 0.000 1.025 180 S CA 0.284 58.330 58.200 -0.256 0.000 1.016 180 S CB 1.053 64.137 63.200 -0.194 0.000 0.977 180 S HN 0.475 nan 8.310 nan 0.000 0.546 181 T N 1.692 116.116 114.554 -0.217 0.000 3.075 181 T HA 0.309 4.670 4.350 0.018 0.000 0.251 181 T C 1.490 176.074 174.700 -0.195 0.000 0.979 181 T CA 0.155 62.151 62.100 -0.173 0.000 1.033 181 T CB -0.240 68.554 68.868 -0.123 0.000 1.104 181 T HN 0.250 nan 8.240 nan 0.000 0.473 182 L N 2.166 123.278 121.223 -0.185 0.000 2.017 182 L HA 0.013 4.364 4.340 0.018 0.000 0.208 182 L C -1.093 175.622 176.870 -0.259 0.000 1.073 182 L CA 1.602 56.345 54.840 -0.163 0.000 0.745 182 L CB -0.920 41.094 42.059 -0.075 0.000 0.894 182 L HN 0.098 nan 8.230 nan 0.000 0.432 183 P HA -0.287 nan 4.420 nan 0.000 0.213 183 P C 1.333 178.235 177.300 -0.663 0.000 1.176 183 P CA 1.943 64.650 63.100 -0.654 0.000 0.919 183 P CB -0.082 30.927 31.700 -1.152 0.000 0.791 184 Q N 0.027 119.428 119.800 -0.665 0.000 2.045 184 Q HA -0.231 4.120 4.340 0.018 0.000 0.206 184 Q C 2.049 177.908 176.000 -0.234 0.000 0.991 184 Q CA 2.693 58.283 55.803 -0.353 0.000 0.851 184 Q CB -1.417 27.197 28.738 -0.207 0.000 0.911 184 Q HN 0.114 nan 8.270 nan 0.000 0.418 185 A N -0.533 122.164 122.820 -0.205 0.000 1.948 185 A HA -0.149 4.182 4.320 0.018 0.000 0.220 185 A C 2.185 179.689 177.584 -0.134 0.000 1.177 185 A CA 1.927 53.882 52.037 -0.137 0.000 0.636 185 A CB -0.573 18.360 19.000 -0.112 0.000 0.815 185 A HN 0.333 nan 8.150 nan 0.000 0.449 186 V N -1.451 118.355 119.914 -0.180 0.000 3.174 186 V HA 0.025 4.156 4.120 0.018 0.000 0.254 186 V C 2.105 178.056 176.094 -0.237 0.000 1.120 186 V CA 1.418 63.618 62.300 -0.165 0.000 1.114 186 V CB -0.327 31.402 31.823 -0.156 0.000 0.756 186 V HN 0.543 nan 8.190 nan 0.000 0.467 187 M N -0.587 118.815 119.600 -0.330 0.000 2.382 187 M HA 0.392 4.882 4.480 0.018 0.000 0.247 187 M C 1.500 177.672 176.300 -0.213 0.000 1.104 187 M CA 0.767 55.783 55.300 -0.473 0.000 1.030 187 M CB 0.541 32.761 32.600 -0.632 0.000 1.424 187 M HN 0.444 nan 8.290 nan 0.000 0.486 188 G N 1.633 110.357 108.800 -0.127 0.000 2.596 188 G HA2 -0.381 3.590 3.960 0.018 0.000 0.295 188 G HA3 -0.381 3.590 3.960 0.018 0.000 0.295 188 G C 0.714 175.605 174.900 -0.015 0.000 1.240 188 G CA 0.693 45.768 45.100 -0.041 0.000 0.985 188 G HN 0.553 nan 8.290 nan 0.000 0.555 189 S N -0.651 115.092 115.700 0.072 0.000 2.571 189 S HA 0.112 4.593 4.470 0.018 0.000 0.245 189 S C 1.943 176.566 174.600 0.037 0.000 0.976 189 S CA 1.908 60.196 58.200 0.146 0.000 0.954 189 S CB -0.031 63.377 63.200 0.346 0.000 0.756 189 S HN 1.042 nan 8.310 nan 0.000 0.535 190 S N -0.017 115.690 115.700 0.011 0.000 2.575 190 S HA 0.221 4.701 4.470 0.018 0.000 0.215 190 S C -0.078 174.456 174.600 -0.111 0.000 0.966 190 S CA -0.470 57.718 58.200 -0.020 0.000 0.911 190 S CB -0.263 63.008 63.200 0.119 0.000 0.780 190 S HN 0.684 nan 8.310 nan 0.000 0.514 191 Y N 2.997 123.112 120.300 -0.308 0.000 2.613 191 Y HA 0.448 5.008 4.550 0.018 0.000 0.354 191 Y C 1.355 176.963 175.900 -0.486 0.000 1.063 191 Y CA -1.484 56.407 58.100 -0.350 0.000 1.384 191 Y CB -0.255 38.026 38.460 -0.298 0.000 1.199 191 Y HN 0.130 nan 8.280 nan 0.000 0.517 192 G N 4.278 112.613 108.800 -0.774 0.000 2.505 192 G HA2 -0.331 3.639 3.960 0.018 0.000 0.220 192 G HA3 -0.331 3.639 3.960 0.018 0.000 0.220 192 G C 1.166 175.533 174.900 -0.888 0.000 1.145 192 G CA 0.615 45.272 45.100 -0.738 0.000 0.761 192 G HN 0.644 nan 8.290 nan 0.000 0.571 193 F N 1.360 120.681 119.950 -1.048 0.000 2.664 193 F HA 0.030 4.568 4.527 0.017 0.000 0.297 193 F C 2.628 178.189 175.800 -0.398 0.000 1.164 193 F CA 1.036 58.492 58.000 -0.906 0.000 1.472 193 F CB -0.237 38.108 39.000 -1.091 0.000 1.108 193 F HN 0.444 nan 8.300 nan 0.000 0.596 194 Q N -1.428 118.122 119.800 -0.416 0.000 2.247 194 Q HA 0.092 4.443 4.340 0.018 0.000 0.204 194 Q C -0.894 174.913 176.000 -0.322 0.000 0.872 194 Q CA 0.100 55.740 55.803 -0.272 0.000 0.951 194 Q CB -0.044 28.462 28.738 -0.387 0.000 1.099 194 Q HN 0.266 nan 8.270 nan 0.000 0.501 195 Y N 1.049 121.349 120.300 -0.001 0.000 2.468 195 Y HA 0.444 5.005 4.550 0.018 0.000 0.342 195 Y C 0.269 176.023 175.900 -0.243 0.000 1.021 195 Y CA -1.452 56.592 58.100 -0.093 0.000 1.079 195 Y CB 1.909 40.265 38.460 -0.174 0.000 1.226 195 Y HN 0.136 nan 8.280 nan 0.000 0.460 196 S N 1.627 117.169 115.700 -0.263 0.000 2.654 196 S HA 0.459 4.940 4.470 0.018 0.000 0.283 196 S C -2.227 172.038 174.600 -0.560 0.000 1.180 196 S CA -1.420 56.241 58.200 -0.898 0.000 1.021 196 S CB 2.046 64.858 63.200 -0.647 0.000 1.018 196 S HN 0.368 nan 8.310 nan 0.000 0.532 197 P HA -0.276 nan 4.420 nan 0.000 0.216 197 P C 1.555 178.716 177.300 -0.232 0.000 1.151 197 P CA 1.734 64.619 63.100 -0.358 0.000 0.953 197 P CB -0.037 31.440 31.700 -0.372 0.000 0.789 198 K N -0.388 119.863 120.400 -0.247 0.000 2.032 198 K HA -0.300 4.031 4.320 0.018 0.000 0.218 198 K C 2.190 178.716 176.600 -0.122 0.000 1.054 198 K CA 2.342 58.545 56.287 -0.141 0.000 0.941 198 K CB -0.534 31.873 32.500 -0.156 0.000 0.720 198 K HN 0.201 nan 8.250 nan 0.000 0.449 199 Q N -0.284 119.433 119.800 -0.138 0.000 2.050 199 Q HA -0.180 4.170 4.340 0.018 0.000 0.202 199 Q C 2.290 178.154 176.000 -0.225 0.000 0.980 199 Q CA 1.617 57.347 55.803 -0.120 0.000 0.840 199 Q CB -0.222 28.508 28.738 -0.013 0.000 0.898 199 Q HN 0.306 nan 8.270 nan 0.000 0.424 200 R N 0.435 120.798 120.500 -0.229 0.000 2.103 200 R HA -0.188 4.163 4.340 0.018 0.000 0.242 200 R C 2.051 178.250 176.300 -0.169 0.000 1.142 200 R CA 1.418 57.356 56.100 -0.270 0.000 0.960 200 R CB -0.238 29.980 30.300 -0.138 0.000 0.858 200 R HN 0.127 nan 8.270 nan 0.000 0.439 201 V N 1.134 120.969 119.914 -0.132 0.000 2.427 201 V HA -0.193 3.937 4.120 0.018 0.000 0.248 201 V C 1.966 177.981 176.094 -0.133 0.000 1.051 201 V CA 1.978 64.208 62.300 -0.117 0.000 1.048 201 V CB -0.325 31.462 31.823 -0.061 0.000 0.666 201 V HN 0.442 nan 8.190 nan 0.000 0.456 202 E N -0.649 119.483 120.200 -0.114 0.000 2.077 202 E HA -0.261 4.100 4.350 0.018 0.000 0.193 202 E C 2.051 178.575 176.600 -0.127 0.000 0.989 202 E CA 1.664 58.002 56.400 -0.104 0.000 0.800 202 E CB -0.261 29.393 29.700 -0.077 0.000 0.746 202 E HN 0.612 nan 8.360 nan 0.000 0.452 203 F N 1.768 121.522 119.950 -0.326 0.000 2.046 203 F HA -0.212 4.325 4.527 0.018 0.000 0.297 203 F C 2.030 177.697 175.800 -0.221 0.000 1.123 203 F CA 1.471 59.263 58.000 -0.346 0.000 1.199 203 F CB -0.266 38.346 39.000 -0.645 0.000 0.972 203 F HN -0.100 nan 8.300 nan 0.000 0.474 204 L N -0.629 120.532 121.223 -0.103 0.000 2.043 204 L HA -0.258 4.093 4.340 0.018 0.000 0.212 204 L C 2.340 179.101 176.870 -0.182 0.000 1.075 204 L CA 1.295 56.053 54.840 -0.137 0.000 0.752 204 L CB -1.102 40.895 42.059 -0.102 0.000 0.891 204 L HN 0.097 nan 8.230 nan 0.000 0.432 205 V N 0.007 119.778 119.914 -0.238 0.000 2.323 205 V HA -0.224 3.906 4.120 0.018 0.000 0.244 205 V C 2.029 178.036 176.094 -0.144 0.000 1.041 205 V CA 2.020 64.169 62.300 -0.252 0.000 1.025 205 V CB -0.691 30.881 31.823 -0.419 0.000 0.656 205 V HN 0.456 nan 8.190 nan 0.000 0.451 206 N N -0.281 118.309 118.700 -0.183 0.000 2.149 206 N HA -0.178 4.573 4.740 0.018 0.000 0.188 206 N C 1.795 177.185 175.510 -0.201 0.000 1.019 206 N CA 1.958 54.908 53.050 -0.166 0.000 0.857 206 N CB -0.240 38.142 38.487 -0.176 0.000 0.997 206 N HN 0.412 nan 8.380 nan 0.000 0.426 207 T N -0.240 114.126 114.554 -0.314 0.000 2.770 207 T HA -0.152 4.208 4.350 0.018 0.000 0.263 207 T C 1.342 175.947 174.700 -0.158 0.000 1.039 207 T CA 0.655 62.560 62.100 -0.325 0.000 1.142 207 T CB -0.315 68.228 68.868 -0.543 0.000 0.868 207 T HN 0.423 nan 8.240 nan 0.000 0.435 208 W N 2.424 123.574 121.300 -0.251 0.000 2.342 208 W HA -0.094 4.577 4.660 0.018 0.000 0.297 208 W C 1.310 177.749 176.519 -0.132 0.000 1.213 208 W CA 1.208 58.447 57.345 -0.178 0.000 1.251 208 W CB -0.104 29.243 29.460 -0.187 0.000 1.136 208 W HN 0.276 nan 8.180 nan 0.000 0.526 209 K N 0.006 120.403 120.400 -0.005 0.000 2.404 209 K HA -0.015 4.315 4.320 0.018 0.000 0.194 209 K C 1.711 178.253 176.600 -0.097 0.000 1.023 209 K CA 0.906 57.169 56.287 -0.040 0.000 1.094 209 K CB 0.048 32.567 32.500 0.032 0.000 0.841 209 K HN -0.005 nan 8.250 nan 0.000 0.523 210 S N 0.102 115.723 115.700 -0.132 0.000 2.575 210 S HA 0.137 4.617 4.470 0.018 0.000 0.215 210 S C 0.381 174.897 174.600 -0.141 0.000 0.966 210 S CA -0.176 57.953 58.200 -0.120 0.000 0.911 210 S CB 0.079 63.208 63.200 -0.120 0.000 0.780 210 S HN -0.032 nan 8.310 nan 0.000 0.514 211 K N 1.738 122.016 120.400 -0.204 0.000 2.130 211 K HA 0.459 4.790 4.320 0.018 0.000 0.268 211 K C 0.635 177.127 176.600 -0.180 0.000 0.983 211 K CA -0.464 55.695 56.287 -0.214 0.000 0.893 211 K CB 0.982 33.290 32.500 -0.320 0.000 1.066 211 K HN -0.018 nan 8.250 nan 0.000 0.450 212 K N 0.314 120.635 120.400 -0.132 0.000 2.103 212 K HA -0.095 4.236 4.320 0.018 0.000 0.207 212 K C 0.392 176.928 176.600 -0.107 0.000 1.048 212 K CA 1.010 57.239 56.287 -0.097 0.000 0.930 212 K CB -0.030 32.427 32.500 -0.072 0.000 0.716 212 K HN 0.458 nan 8.250 nan 0.000 0.444 213 C N 1.747 120.963 119.300 -0.139 0.000 3.309 213 C HA 0.276 4.747 4.460 0.018 0.000 0.335 213 C C -2.749 172.123 174.990 -0.196 0.000 1.018 213 C CA -2.320 56.619 59.018 -0.131 0.000 1.326 213 C CB 0.277 27.978 27.740 -0.065 0.000 1.752 213 C HN 0.191 nan 8.230 nan 0.000 0.567 214 P HA 0.157 nan 4.420 nan 0.000 0.269 214 P C -0.624 176.411 177.300 -0.441 0.000 1.211 214 P CA 0.589 63.233 63.100 -0.760 0.000 0.781 214 P CB 0.647 31.218 31.700 -1.882 0.000 0.877 215 M N 1.072 120.403 119.600 -0.448 0.000 2.307 215 M HA 0.498 4.989 4.480 0.018 0.000 0.279 215 M C -1.414 174.879 176.300 -0.011 0.000 1.080 215 M CA -0.104 55.085 55.300 -0.185 0.000 0.964 215 M CB 1.991 34.521 32.600 -0.117 0.000 1.825 215 M HN 0.633 nan 8.290 nan 0.000 0.489 216 G N 3.449 112.370 108.800 0.201 0.000 2.733 216 G HA2 0.939 4.909 3.960 0.018 0.000 0.288 216 G HA3 0.939 4.909 3.960 0.018 0.000 0.288 216 G C -1.853 173.205 174.900 0.263 0.000 1.373 216 G CA -0.649 44.617 45.100 0.276 0.000 0.895 216 G HN 1.013 nan 8.290 nan 0.000 0.479 217 F N -1.145 118.806 119.950 0.002 0.000 2.740 217 F HA 0.654 5.191 4.527 0.017 0.000 0.312 217 F C -0.636 175.181 175.800 0.028 0.000 1.121 217 F CA -1.145 56.848 58.000 -0.011 0.000 0.977 217 F CB 0.829 39.805 39.000 -0.040 0.000 1.265 217 F HN 0.811 nan 8.300 nan 0.000 0.443 218 S N 1.939 117.703 115.700 0.107 0.000 2.509 218 S HA 0.747 5.228 4.470 0.018 0.000 0.297 218 S C -1.601 173.186 174.600 0.312 0.000 1.118 218 S CA -0.540 57.702 58.200 0.070 0.000 1.074 218 S CB 1.738 64.976 63.200 0.063 0.000 1.038 218 S HN 1.024 nan 8.310 nan 0.000 0.498 219 Y N 1.538 121.958 120.300 0.200 0.000 2.393 219 Y HA 0.549 5.110 4.550 0.017 0.000 0.341 219 Y C -0.951 175.093 175.900 0.241 0.000 0.988 219 Y CA -0.744 57.556 58.100 0.333 0.000 1.078 219 Y CB 1.768 40.536 38.460 0.514 0.000 1.203 219 Y HN 0.866 nan 8.280 nan 0.000 0.453 220 D N 4.935 125.333 120.400 -0.004 0.000 2.402 220 D HA 0.139 4.789 4.640 0.018 0.000 0.252 220 D C -0.755 175.591 176.300 0.076 0.000 1.294 220 D CA -0.165 53.910 54.000 0.125 0.000 0.948 220 D CB 1.253 42.094 40.800 0.068 0.000 1.202 220 D HN 0.719 nan 8.370 nan 0.000 0.561 221 T N 1.196 115.956 114.554 0.344 0.000 2.828 221 T HA 0.429 4.790 4.350 0.018 0.000 0.290 221 T C 0.443 175.285 174.700 0.236 0.000 1.019 221 T CA -0.512 61.768 62.100 0.300 0.000 1.031 221 T CB 1.690 70.783 68.868 0.375 0.000 1.001 221 T HN 0.285 nan 8.240 nan 0.000 0.531 222 R N -0.023 120.572 120.500 0.157 0.000 2.778 222 R HA 0.460 4.811 4.340 0.018 0.000 0.277 222 R C -0.067 176.354 176.300 0.201 0.000 0.977 222 R CA -0.701 55.489 56.100 0.149 0.000 0.950 222 R CB 1.252 31.586 30.300 0.056 0.000 1.165 222 R HN 0.978 nan 8.270 nan 0.000 0.474 223 C N 2.919 122.362 119.300 0.239 0.000 4.028 223 C HA -0.144 4.326 4.460 0.018 0.000 0.300 223 C C 1.612 176.847 174.990 0.408 0.000 1.399 223 C CA 0.092 59.304 59.018 0.323 0.000 2.051 223 C CB -2.740 25.214 27.740 0.357 0.000 1.318 223 C HN 0.946 nan 8.230 nan 0.000 0.696 224 F N 2.271 122.353 119.950 0.219 0.000 2.063 224 F HA -0.167 4.371 4.527 0.019 0.000 0.298 224 F C 1.947 177.864 175.800 0.195 0.000 1.109 224 F CA 2.449 60.573 58.000 0.207 0.000 1.212 224 F CB -0.154 38.952 39.000 0.177 0.000 0.973 224 F HN 0.388 nan 8.300 nan 0.000 0.480 225 D N -0.495 120.250 120.400 0.575 0.000 2.228 225 D HA -0.155 4.496 4.640 0.018 0.000 0.203 225 D C 2.415 178.858 176.300 0.238 0.000 0.988 225 D CA 1.515 55.758 54.000 0.405 0.000 0.864 225 D CB -0.337 40.645 40.800 0.304 0.000 0.928 225 D HN 0.282 nan 8.370 nan 0.000 0.469 226 S N -0.672 115.177 115.700 0.248 0.000 2.446 226 S HA -0.084 4.397 4.470 0.018 0.000 0.225 226 S C 2.015 176.597 174.600 -0.030 0.000 1.016 226 S CA 1.170 59.406 58.200 0.060 0.000 0.943 226 S CB -0.085 63.178 63.200 0.105 0.000 0.786 226 S HN 0.502 nan 8.310 nan 0.000 0.508 227 T N 0.175 114.818 114.554 0.148 0.000 3.113 227 T HA 0.078 4.438 4.350 0.018 0.000 0.263 227 T C 0.570 175.233 174.700 -0.061 0.000 1.143 227 T CA 0.143 62.294 62.100 0.084 0.000 1.090 227 T CB -0.510 68.350 68.868 -0.014 0.000 0.922 227 T HN 0.032 nan 8.240 nan 0.000 0.521 228 V N 3.512 123.396 119.914 -0.050 0.000 2.488 228 V HA 0.409 4.540 4.120 0.018 0.000 0.277 228 V C 1.020 177.087 176.094 -0.045 0.000 1.046 228 V CA -0.458 61.824 62.300 -0.030 0.000 0.986 228 V CB 0.666 32.534 31.823 0.074 0.000 0.989 228 V HN 0.698 nan 8.190 nan 0.000 0.475 229 T N 0.914 115.448 114.554 -0.033 0.000 2.936 229 T HA 0.399 4.759 4.350 0.018 0.000 0.282 229 T C 0.815 175.501 174.700 -0.023 0.000 1.003 229 T CA -0.713 61.361 62.100 -0.042 0.000 1.005 229 T CB 1.562 70.408 68.868 -0.037 0.000 1.097 229 T HN 0.637 nan 8.240 nan 0.000 0.532 230 E N 0.356 120.539 120.200 -0.028 0.000 2.204 230 E HA -0.107 4.254 4.350 0.018 0.000 0.194 230 E C 2.177 178.777 176.600 -0.000 0.000 0.989 230 E CA 1.085 57.479 56.400 -0.010 0.000 0.824 230 E CB -0.114 29.578 29.700 -0.014 0.000 0.756 230 E HN 0.717 nan 8.360 nan 0.000 0.477 231 S N 1.371 117.067 115.700 -0.006 0.000 2.383 231 S HA -0.174 4.307 4.470 0.018 0.000 0.227 231 S C 1.480 176.094 174.600 0.024 0.000 1.026 231 S CA 1.423 59.623 58.200 0.001 0.000 0.981 231 S CB -0.087 63.103 63.200 -0.018 0.000 0.818 231 S HN 0.083 nan 8.310 nan 0.000 0.472 232 D N 1.419 121.835 120.400 0.028 0.000 2.144 232 D HA 0.067 4.718 4.640 0.018 0.000 0.200 232 D C 1.711 178.023 176.300 0.021 0.000 0.978 232 D CA 1.058 55.087 54.000 0.048 0.000 0.833 232 D CB -0.340 40.490 40.800 0.050 0.000 0.961 232 D HN 0.515 nan 8.370 nan 0.000 0.470 233 I N 0.119 120.701 120.570 0.020 0.000 3.291 233 I HA -0.045 4.135 4.170 0.018 0.000 0.279 233 I C 2.077 178.199 176.117 0.009 0.000 1.294 233 I CA 0.449 61.762 61.300 0.021 0.000 1.428 233 I CB 0.082 38.114 38.000 0.055 0.000 1.070 233 I HN -0.129 nan 8.210 nan 0.000 0.478 234 R N -0.356 120.146 120.500 0.002 0.000 2.146 234 R HA 0.062 4.413 4.340 0.018 0.000 0.206 234 R C 2.249 178.527 176.300 -0.037 0.000 1.049 234 R CA 0.418 56.516 56.100 -0.004 0.000 1.029 234 R CB 0.074 30.378 30.300 0.007 0.000 0.949 234 R HN 0.092 nan 8.270 nan 0.000 0.471 235 V N 1.424 121.320 119.914 -0.029 0.000 2.427 235 V HA -0.230 3.901 4.120 0.018 0.000 0.248 235 V C 2.205 178.210 176.094 -0.148 0.000 1.051 235 V CA 1.827 64.099 62.300 -0.048 0.000 1.048 235 V CB -0.278 31.552 31.823 0.011 0.000 0.666 235 V HN 0.375 nan 8.190 nan 0.000 0.456 236 E N 0.294 120.380 120.200 -0.191 0.000 2.038 236 E HA -0.315 4.046 4.350 0.018 0.000 0.195 236 E C 2.265 178.442 176.600 -0.705 0.000 1.000 236 E CA 1.895 58.051 56.400 -0.406 0.000 0.803 236 E CB -0.185 29.335 29.700 -0.299 0.000 0.750 236 E HN 0.754 nan 8.360 nan 0.000 0.448 237 E N 0.365 120.317 120.200 -0.414 0.000 2.058 237 E HA -0.211 4.150 4.350 0.018 0.000 0.194 237 E C 2.063 178.566 176.600 -0.162 0.000 0.997 237 E CA 1.856 58.113 56.400 -0.239 0.000 0.801 237 E CB -0.195 29.511 29.700 0.010 0.000 0.746 237 E HN 0.302 nan 8.360 nan 0.000 0.450 238 S N 0.460 116.084 115.700 -0.127 0.000 2.420 238 S HA -0.192 4.289 4.470 0.018 0.000 0.237 238 S C 2.010 176.552 174.600 -0.097 0.000 1.023 238 S CA 1.277 59.431 58.200 -0.077 0.000 0.991 238 S CB -0.531 62.632 63.200 -0.060 0.000 0.792 238 S HN 0.355 nan 8.310 nan 0.000 0.488 239 I N 0.038 120.492 120.570 -0.194 0.000 2.206 239 I HA -0.089 4.092 4.170 0.018 0.000 0.239 239 I C 2.269 178.345 176.117 -0.067 0.000 1.078 239 I CA 1.225 62.424 61.300 -0.169 0.000 1.367 239 I CB -0.509 37.339 38.000 -0.253 0.000 1.078 239 I HN 0.221 nan 8.210 nan 0.000 0.413 240 Y N 1.051 121.331 120.300 -0.032 0.000 2.256 240 Y HA -0.223 4.337 4.550 0.018 0.000 0.288 240 Y C 2.549 178.441 175.900 -0.013 0.000 1.155 240 Y CA 0.559 58.642 58.100 -0.028 0.000 1.203 240 Y CB -1.153 37.297 38.460 -0.018 0.000 0.980 240 Y HN 0.262 nan 8.280 nan 0.000 0.530 241 Q N -1.178 118.693 119.800 0.118 0.000 2.508 241 Q HA -0.121 4.230 4.340 0.018 0.000 0.214 241 Q C 1.985 178.011 176.000 0.043 0.000 0.979 241 Q CA 0.884 56.731 55.803 0.073 0.000 0.911 241 Q CB -0.547 28.215 28.738 0.041 0.000 0.969 241 Q HN 0.532 nan 8.270 nan 0.000 0.504 242 C N -0.209 119.111 119.300 0.033 0.000 2.594 242 C HA 0.077 4.548 4.460 0.018 0.000 0.265 242 C C 1.483 176.485 174.990 0.020 0.000 1.351 242 C CA -0.865 58.162 59.018 0.016 0.000 1.744 242 C CB -0.660 27.081 27.740 0.001 0.000 1.890 242 C HN 0.401 nan 8.230 nan 0.000 0.551 243 C N 1.113 120.432 119.300 0.033 0.000 2.639 243 C HA 0.199 4.670 4.460 0.018 0.000 0.360 243 C C 0.489 175.492 174.990 0.022 0.000 1.351 243 C CA -0.117 58.916 59.018 0.024 0.000 2.408 243 C CB -0.190 27.567 27.740 0.028 0.000 2.517 243 C HN 0.509 nan 8.230 nan 0.000 0.696 244 D N 0.852 121.261 120.400 0.016 0.000 2.411 244 D HA 0.513 5.163 4.640 0.018 0.000 0.225 244 D C -0.834 175.481 176.300 0.024 0.000 1.156 244 D CA 0.117 54.128 54.000 0.018 0.000 0.874 244 D CB -0.041 40.766 40.800 0.012 0.000 1.034 244 D HN 0.343 nan 8.370 nan 0.000 0.502 245 L N 2.513 123.755 121.223 0.032 0.000 2.342 245 L HA 0.725 5.076 4.340 0.018 0.000 0.271 245 L C 0.565 177.462 176.870 0.045 0.000 1.008 245 L CA -1.443 53.422 54.840 0.042 0.000 0.818 245 L CB 1.821 43.911 42.059 0.051 0.000 1.296 245 L HN 0.335 nan 8.230 nan 0.000 0.427 246 A N 2.641 125.495 122.820 0.057 0.000 2.406 246 A HA 0.349 4.680 4.320 0.018 0.000 0.243 246 A C -1.751 175.872 177.584 0.065 0.000 1.082 246 A CA -0.764 51.311 52.037 0.062 0.000 0.786 246 A CB -0.189 18.858 19.000 0.080 0.000 1.029 246 A HN 0.661 nan 8.150 nan 0.000 0.495 247 P HA -0.175 nan 4.420 nan 0.000 0.215 247 P C 1.010 178.334 177.300 0.039 0.000 1.157 247 P CA 1.751 64.876 63.100 0.040 0.000 0.874 247 P CB 0.118 31.838 31.700 0.034 0.000 0.790 248 E N -0.639 119.611 120.200 0.083 0.000 2.204 248 E HA -0.094 4.267 4.350 0.018 0.000 0.194 248 E C 2.006 178.636 176.600 0.050 0.000 0.989 248 E CA 1.062 57.504 56.400 0.071 0.000 0.824 248 E CB -0.510 29.356 29.700 0.277 0.000 0.756 248 E HN 0.197 nan 8.360 nan 0.000 0.477 249 A N 1.743 124.653 122.820 0.151 0.000 1.969 249 A HA -0.154 4.177 4.320 0.018 0.000 0.218 249 A C 2.141 179.759 177.584 0.058 0.000 1.169 249 A CA 1.142 53.272 52.037 0.155 0.000 0.635 249 A CB -0.349 18.745 19.000 0.157 0.000 0.810 249 A HN 0.051 nan 8.150 nan 0.000 0.445 250 R N -0.897 119.626 120.500 0.037 0.000 2.062 250 R HA -0.178 4.173 4.340 0.018 0.000 0.231 250 R C 2.434 178.727 176.300 -0.013 0.000 1.136 250 R CA 1.824 57.938 56.100 0.023 0.000 0.948 250 R CB -0.263 30.050 30.300 0.022 0.000 0.845 250 R HN 0.521 nan 8.270 nan 0.000 0.430 251 Q N 0.190 119.957 119.800 -0.054 0.000 2.124 251 Q HA -0.081 4.269 4.340 0.018 0.000 0.202 251 Q C 1.692 177.601 176.000 -0.151 0.000 0.977 251 Q CA 2.025 57.770 55.803 -0.098 0.000 0.850 251 Q CB -0.191 28.470 28.738 -0.129 0.000 0.901 251 Q HN 0.435 nan 8.270 nan 0.000 0.429 252 A N 0.233 122.923 122.820 -0.218 0.000 1.855 252 A HA -0.124 4.207 4.320 0.018 0.000 0.215 252 A C 2.122 179.641 177.584 -0.110 0.000 1.191 252 A CA 1.432 53.298 52.037 -0.285 0.000 0.613 252 A CB -0.756 17.983 19.000 -0.436 0.000 0.829 252 A HN 0.464 nan 8.150 nan 0.000 0.442 253 I N -0.981 119.582 120.570 -0.011 0.000 2.127 253 I HA -0.306 3.875 4.170 0.018 0.000 0.241 253 I C 2.725 178.888 176.117 0.077 0.000 1.075 253 I CA 1.977 63.333 61.300 0.092 0.000 1.334 253 I CB -0.366 37.711 38.000 0.129 0.000 1.040 253 I HN 0.338 nan 8.210 nan 0.000 0.405 254 R N 1.239 121.757 120.500 0.029 0.000 2.097 254 R HA -0.176 4.175 4.340 0.018 0.000 0.236 254 R C 2.412 178.699 176.300 -0.022 0.000 1.135 254 R CA 2.447 58.556 56.100 0.014 0.000 0.934 254 R CB -0.722 29.572 30.300 -0.010 0.000 0.846 254 R HN 0.207 nan 8.270 nan 0.000 0.431 255 S N 0.436 116.092 115.700 -0.073 0.000 2.353 255 S HA -0.134 4.347 4.470 0.018 0.000 0.222 255 S C 1.911 176.429 174.600 -0.137 0.000 1.035 255 S CA 1.601 59.737 58.200 -0.105 0.000 1.025 255 S CB -0.446 62.665 63.200 -0.149 0.000 0.902 255 S HN 0.293 nan 8.310 nan 0.000 0.440 256 L N 1.023 122.136 121.223 -0.184 0.000 2.043 256 L HA -0.211 4.139 4.340 0.018 0.000 0.212 256 L C 2.699 179.325 176.870 -0.405 0.000 1.075 256 L CA 1.455 56.071 54.840 -0.373 0.000 0.752 256 L CB -1.432 40.367 42.059 -0.433 0.000 0.891 256 L HN 0.354 nan 8.230 nan 0.000 0.432 257 T N -0.903 113.597 114.554 -0.090 0.000 2.588 257 T HA -0.172 4.189 4.350 0.018 0.000 0.261 257 T C 1.735 176.447 174.700 0.021 0.000 1.069 257 T CA 1.323 63.484 62.100 0.101 0.000 1.172 257 T CB -0.194 68.783 68.868 0.181 0.000 0.863 257 T HN 0.301 nan 8.240 nan 0.000 0.408 258 E N 0.839 121.038 120.200 -0.001 0.000 2.338 258 E HA 0.000 4.361 4.350 0.018 0.000 0.197 258 E C 2.236 178.818 176.600 -0.030 0.000 1.007 258 E CA 0.555 56.952 56.400 -0.005 0.000 0.849 258 E CB -0.090 29.607 29.700 -0.005 0.000 0.774 258 E HN 0.398 nan 8.360 nan 0.000 0.506 259 R N -0.392 120.063 120.500 -0.076 0.000 2.280 259 R HA 0.116 4.467 4.340 0.018 0.000 0.195 259 R C 1.578 177.802 176.300 -0.127 0.000 0.935 259 R CA 0.269 56.315 56.100 -0.091 0.000 1.033 259 R CB 0.405 30.641 30.300 -0.106 0.000 0.964 259 R HN 0.086 nan 8.270 nan 0.000 0.489 260 L N -2.840 118.276 121.223 -0.179 0.000 2.376 260 L HA 0.124 4.475 4.340 0.018 0.000 0.153 260 L C 1.021 177.848 176.870 -0.072 0.000 1.272 260 L CA 0.281 55.003 54.840 -0.197 0.000 1.005 260 L CB -0.383 41.456 42.059 -0.366 0.000 2.027 260 L HN -0.194 nan 8.230 nan 0.000 0.495 261 Y N 0.814 121.116 120.300 0.004 0.000 2.181 261 Y HA -0.196 4.364 4.550 0.017 0.000 0.284 261 Y C 2.653 178.552 175.900 -0.001 0.000 1.179 261 Y CA 1.872 59.984 58.100 0.020 0.000 1.179 261 Y CB -0.838 37.657 38.460 0.058 0.000 0.973 261 Y HN 0.253 nan 8.280 nan 0.000 0.519 262 I N -0.873 119.777 120.570 0.133 0.000 2.830 262 I HA 0.096 4.277 4.170 0.018 0.000 0.263 262 I C 0.996 177.111 176.117 -0.003 0.000 1.230 262 I CA 1.112 62.447 61.300 0.060 0.000 1.480 262 I CB -0.417 37.608 38.000 0.043 0.000 1.095 262 I HN 0.346 nan 8.210 nan 0.000 0.455 263 G N -0.548 108.231 108.800 -0.036 0.000 2.371 263 G HA2 0.338 4.309 3.960 0.018 0.000 0.663 263 G HA3 0.338 4.309 3.960 0.018 0.000 0.663 263 G C -0.472 174.287 174.900 -0.235 0.000 1.311 263 G CA -0.563 44.451 45.100 -0.143 0.000 0.985 263 G HN 0.673 nan 8.290 nan 0.000 0.566 264 G N -1.022 107.438 108.800 -0.567 0.000 2.344 264 G HA2 0.766 4.737 3.960 0.018 0.000 0.282 264 G HA3 0.766 4.737 3.960 0.018 0.000 0.282 264 G C -3.276 170.842 174.900 -1.303 0.000 1.281 264 G CA 0.403 44.948 45.100 -0.926 0.000 0.877 264 G HN 1.112 nan 8.290 nan 0.000 0.494 265 P HA 0.334 nan 4.420 nan 0.000 0.267 265 P C -0.678 176.506 177.300 -0.193 0.000 1.200 265 P CA 0.278 63.205 63.100 -0.288 0.000 0.772 265 P CB 0.873 32.569 31.700 -0.007 0.000 0.855 266 L N 2.425 123.599 121.223 -0.083 0.000 2.343 266 L HA 0.377 4.728 4.340 0.018 0.000 0.278 266 L C 0.510 177.389 176.870 0.014 0.000 0.996 266 L CA -0.311 54.509 54.840 -0.032 0.000 0.831 266 L CB 1.849 43.922 42.059 0.024 0.000 1.232 266 L HN 0.260 nan 8.230 nan 0.000 0.413 267 T N 1.813 116.358 114.554 -0.013 0.000 2.859 267 T HA 0.325 4.686 4.350 0.018 0.000 0.281 267 T C -0.049 174.651 174.700 -0.001 0.000 1.005 267 T CA -0.675 61.428 62.100 0.006 0.000 1.025 267 T CB 1.354 70.220 68.868 -0.003 0.000 0.977 267 T HN 0.649 nan 8.240 nan 0.000 0.458 268 N N 0.587 119.302 118.700 0.025 0.000 2.405 268 N HA 0.157 4.908 4.740 0.018 0.000 0.269 268 N C 1.583 177.103 175.510 0.016 0.000 1.249 268 N CA -0.312 52.753 53.050 0.024 0.000 0.974 268 N CB 0.150 38.661 38.487 0.041 0.000 1.204 268 N HN 0.406 nan 8.380 nan 0.000 0.565 269 S N -0.455 115.261 115.700 0.026 0.000 2.423 269 S HA -0.191 4.290 4.470 0.018 0.000 0.238 269 S C 0.946 175.567 174.600 0.034 0.000 1.028 269 S CA 1.304 59.526 58.200 0.036 0.000 1.000 269 S CB -0.375 62.852 63.200 0.046 0.000 0.797 269 S HN 0.640 nan 8.310 nan 0.000 0.487 270 K N -0.275 120.142 120.400 0.029 0.000 2.374 270 K HA 0.309 4.639 4.320 0.018 0.000 0.196 270 K C 1.388 178.003 176.600 0.025 0.000 1.023 270 K CA 0.410 56.713 56.287 0.027 0.000 1.103 270 K CB 0.167 32.682 32.500 0.025 0.000 0.848 270 K HN 0.507 nan 8.250 nan 0.000 0.528 271 G N 1.245 110.061 108.800 0.026 0.000 2.258 271 G HA2 -0.300 3.670 3.960 0.018 0.000 0.233 271 G HA3 -0.300 3.670 3.960 0.018 0.000 0.233 271 G C -0.085 174.832 174.900 0.029 0.000 1.006 271 G CA -0.388 44.728 45.100 0.026 0.000 0.620 271 G HN 0.359 nan 8.290 nan 0.000 0.511 272 Q N 0.994 120.813 119.800 0.032 0.000 2.304 272 Q HA 0.108 4.458 4.340 0.018 0.000 0.301 272 Q C 0.588 176.617 176.000 0.049 0.000 1.063 272 Q CA 0.305 56.131 55.803 0.038 0.000 0.947 272 Q CB 0.363 29.125 28.738 0.039 0.000 1.201 272 Q HN 0.587 nan 8.270 nan 0.000 0.389 273 N N 1.789 120.521 118.700 0.053 0.000 2.440 273 N HA -0.064 4.687 4.740 0.018 0.000 0.265 273 N C 0.014 175.579 175.510 0.091 0.000 1.239 273 N CA -0.393 52.697 53.050 0.067 0.000 0.909 273 N CB 0.508 39.035 38.487 0.065 0.000 1.066 273 N HN 0.604 nan 8.380 nan 0.000 0.474 274 C N 2.938 122.303 119.300 0.110 0.000 2.487 274 C HA 0.506 4.976 4.460 0.018 0.000 0.311 274 C C 1.059 176.195 174.990 0.244 0.000 1.367 274 C CA 0.937 60.057 59.018 0.170 0.000 1.865 274 C CB -0.772 27.073 27.740 0.175 0.000 2.277 274 C HN 0.936 nan 8.230 nan 0.000 0.521 275 G N -1.859 107.040 108.800 0.165 0.000 2.335 275 G HA2 0.388 4.359 3.960 0.018 0.000 0.291 275 G HA3 0.388 4.359 3.960 0.018 0.000 0.291 275 G C -2.327 172.609 174.900 0.060 0.000 1.261 275 G CA -0.240 44.913 45.100 0.088 0.000 0.871 275 G HN 0.104 nan 8.290 nan 0.000 0.491 276 Y N 0.428 120.599 120.300 -0.215 0.000 2.477 276 Y HA 0.769 5.331 4.550 0.020 0.000 0.347 276 Y C 0.130 175.888 175.900 -0.237 0.000 0.981 276 Y CA -0.880 57.115 58.100 -0.175 0.000 1.033 276 Y CB 2.164 40.533 38.460 -0.151 0.000 1.245 276 Y HN 0.626 nan 8.280 nan 0.000 0.455 277 R N 4.217 124.410 120.500 -0.512 0.000 2.460 277 R HA 0.529 4.880 4.340 0.018 0.000 0.303 277 R C -0.462 175.602 176.300 -0.394 0.000 0.968 277 R CA -0.497 55.328 56.100 -0.459 0.000 0.889 277 R CB 0.789 30.894 30.300 -0.325 0.000 1.123 277 R HN 0.873 nan 8.270 nan 0.000 0.455 278 R N 3.162 123.408 120.500 -0.423 0.000 2.642 278 R HA 0.216 4.567 4.340 0.018 0.000 0.435 278 R C -0.673 175.472 176.300 -0.258 0.000 1.046 278 R CA -0.221 55.733 56.100 -0.244 0.000 1.103 278 R CB 0.487 30.694 30.300 -0.154 0.000 1.425 278 R HN 0.766 nan 8.270 nan 0.000 0.586 279 C N -2.149 116.965 119.300 -0.309 0.000 3.311 279 C HA 0.553 5.023 4.460 0.018 0.000 0.366 279 C C -0.038 174.892 174.990 -0.100 0.000 1.694 279 C CA -1.491 57.405 59.018 -0.202 0.000 1.244 279 C CB 1.137 28.715 27.740 -0.270 0.000 2.038 279 C HN 0.383 nan 8.230 nan 0.000 0.436 280 R N 0.924 121.426 120.500 0.003 0.000 2.698 280 R HA 0.463 4.813 4.340 0.018 0.000 0.266 280 R C 0.012 176.373 176.300 0.102 0.000 1.026 280 R CA 0.973 57.121 56.100 0.080 0.000 1.102 280 R CB 0.168 30.554 30.300 0.143 0.000 0.978 280 R HN 1.142 nan 8.270 nan 0.000 0.436 281 A N 2.248 125.142 122.820 0.124 0.000 2.306 281 A HA 0.266 4.597 4.320 0.018 0.000 0.314 281 A C 0.722 178.402 177.584 0.159 0.000 1.164 281 A CA -0.128 51.996 52.037 0.146 0.000 0.822 281 A CB 1.254 20.344 19.000 0.150 0.000 1.130 281 A HN 0.944 nan 8.150 nan 0.000 0.496 282 S N 1.440 117.245 115.700 0.176 0.000 2.528 282 S HA 0.102 4.582 4.470 0.018 0.000 0.219 282 S C 1.247 175.940 174.600 0.155 0.000 0.985 282 S CA 0.913 59.208 58.200 0.159 0.000 0.914 282 S CB 0.015 63.315 63.200 0.167 0.000 0.776 282 S HN 1.145 nan 8.310 nan 0.000 0.526 283 G N 1.424 110.342 108.800 0.196 0.000 3.126 283 G HA2 0.397 4.368 3.960 0.018 0.000 0.224 283 G HA3 0.397 4.368 3.960 0.018 0.000 0.224 283 G C 0.505 175.517 174.900 0.188 0.000 1.142 283 G CA 0.348 45.576 45.100 0.213 0.000 0.759 283 G HN 0.560 nan 8.290 nan 0.000 0.550 284 V N -1.741 118.283 119.914 0.185 0.000 3.556 284 V HA 0.528 4.659 4.120 0.018 0.000 0.292 284 V C 1.571 177.749 176.094 0.141 0.000 1.030 284 V CA -0.640 61.787 62.300 0.212 0.000 1.009 284 V CB 1.194 33.230 31.823 0.356 0.000 1.242 284 V HN -0.012 nan 8.190 nan 0.000 0.431 285 L N 0.891 122.203 121.223 0.148 0.000 2.307 285 L HA 0.086 4.437 4.340 0.018 0.000 0.211 285 L C 2.303 179.167 176.870 -0.010 0.000 1.099 285 L CA 2.389 57.283 54.840 0.089 0.000 0.816 285 L CB -0.688 41.446 42.059 0.125 0.000 0.952 285 L HN 1.045 nan 8.230 nan 0.000 0.455 286 T N -4.958 109.502 114.554 -0.156 0.000 3.113 286 T HA -0.093 4.268 4.350 0.018 0.000 0.256 286 T C 1.792 176.416 174.700 -0.126 0.000 1.131 286 T CA 0.996 62.942 62.100 -0.256 0.000 1.074 286 T CB -0.814 67.689 68.868 -0.608 0.000 0.944 286 T HN 0.360 nan 8.240 nan 0.000 0.516 287 T N 1.318 115.832 114.554 -0.066 0.000 2.622 287 T HA -0.177 4.184 4.350 0.018 0.000 0.266 287 T C 2.191 176.877 174.700 -0.022 0.000 1.047 287 T CA 2.070 64.164 62.100 -0.010 0.000 1.159 287 T CB -0.921 67.969 68.868 0.036 0.000 0.863 287 T HN 0.464 nan 8.240 nan 0.000 0.422 288 S N -0.678 114.987 115.700 -0.059 0.000 2.356 288 S HA -0.143 4.338 4.470 0.018 0.000 0.223 288 S C 2.513 177.071 174.600 -0.070 0.000 1.032 288 S CA 1.627 59.760 58.200 -0.112 0.000 1.005 288 S CB -1.170 61.878 63.200 -0.253 0.000 0.867 288 S HN 0.780 nan 8.310 nan 0.000 0.449 289 C N 1.223 120.472 119.300 -0.086 0.000 2.429 289 C HA 0.082 4.553 4.460 0.018 0.000 0.277 289 C C 2.780 177.794 174.990 0.041 0.000 1.262 289 C CA 1.132 60.127 59.018 -0.039 0.000 1.733 289 C CB -1.769 25.914 27.740 -0.095 0.000 2.010 289 C HN 0.682 nan 8.230 nan 0.000 0.483 290 G N 0.373 109.206 108.800 0.056 0.000 2.404 290 G HA2 -0.188 3.783 3.960 0.018 0.000 0.215 290 G HA3 -0.188 3.783 3.960 0.018 0.000 0.215 290 G C 1.538 176.495 174.900 0.094 0.000 1.174 290 G CA 0.953 46.102 45.100 0.081 0.000 0.780 290 G HN 0.577 nan 8.290 nan 0.000 0.537 291 N N 0.439 119.188 118.700 0.082 0.000 2.166 291 N HA -0.080 4.671 4.740 0.018 0.000 0.186 291 N C 2.386 177.952 175.510 0.094 0.000 1.019 291 N CA 1.551 54.654 53.050 0.089 0.000 0.856 291 N CB -0.572 37.825 38.487 -0.151 0.000 0.993 291 N HN 0.247 nan 8.380 nan 0.000 0.426 292 T N 1.584 116.190 114.554 0.087 0.000 2.737 292 T HA -0.004 4.357 4.350 0.018 0.000 0.265 292 T C 2.131 176.915 174.700 0.141 0.000 1.038 292 T CA 0.650 62.829 62.100 0.132 0.000 1.144 292 T CB -0.260 68.743 68.868 0.226 0.000 0.866 292 T HN 0.137 nan 8.240 nan 0.000 0.434 293 L N 0.714 121.992 121.223 0.092 0.000 2.012 293 L HA -0.140 4.211 4.340 0.018 0.000 0.210 293 L C 2.957 179.899 176.870 0.120 0.000 1.073 293 L CA 1.333 56.209 54.840 0.061 0.000 0.748 293 L CB -1.157 40.898 42.059 -0.006 0.000 0.891 293 L HN 0.287 nan 8.230 nan 0.000 0.431 294 T N -1.231 113.409 114.554 0.143 0.000 2.746 294 T HA -0.242 4.119 4.350 0.018 0.000 0.267 294 T C 2.018 176.856 174.700 0.230 0.000 1.039 294 T CA 1.530 63.733 62.100 0.171 0.000 1.142 294 T CB -0.499 68.511 68.868 0.237 0.000 0.866 294 T HN 0.499 nan 8.240 nan 0.000 0.444 295 C N 0.729 120.238 119.300 0.349 0.000 2.425 295 C HA -0.067 4.404 4.460 0.018 0.000 0.277 295 C C 2.420 177.556 174.990 0.242 0.000 1.280 295 C CA 0.493 59.729 59.018 0.363 0.000 1.744 295 C CB -1.415 26.549 27.740 0.373 0.000 1.989 295 C HN 0.651 nan 8.230 nan 0.000 0.491 296 Y N 0.945 121.297 120.300 0.087 0.000 2.263 296 Y HA 0.020 4.580 4.550 0.018 0.000 0.292 296 Y C 2.075 177.972 175.900 -0.006 0.000 1.130 296 Y CA 1.737 59.864 58.100 0.044 0.000 1.179 296 Y CB -0.578 37.901 38.460 0.030 0.000 0.998 296 Y HN 0.322 nan 8.280 nan 0.000 0.532 297 L N 1.341 122.627 121.223 0.106 0.000 1.943 297 L HA -0.211 4.140 4.340 0.018 0.000 0.215 297 L C 2.155 178.883 176.870 -0.236 0.000 1.074 297 L CA 2.130 56.895 54.840 -0.124 0.000 0.759 297 L CB -1.191 40.754 42.059 -0.190 0.000 0.888 297 L HN 0.178 nan 8.230 nan 0.000 0.433 298 K N -0.286 120.020 120.400 -0.157 0.000 2.000 298 K HA -0.229 4.101 4.320 0.018 0.000 0.218 298 K C 2.073 178.637 176.600 -0.059 0.000 1.053 298 K CA 1.873 58.062 56.287 -0.164 0.000 0.946 298 K CB -0.760 31.729 32.500 -0.019 0.000 0.723 298 K HN 0.543 nan 8.250 nan 0.000 0.446 299 A N 1.093 123.905 122.820 -0.014 0.000 1.873 299 A HA -0.227 4.104 4.320 0.018 0.000 0.218 299 A C 2.332 179.951 177.584 0.059 0.000 1.193 299 A CA 2.500 54.584 52.037 0.078 0.000 0.629 299 A CB -1.309 17.777 19.000 0.143 0.000 0.826 299 A HN 0.365 nan 8.150 nan 0.000 0.447 300 T N -0.101 114.350 114.554 -0.173 0.000 2.849 300 T HA 0.001 4.362 4.350 0.018 0.000 0.270 300 T C 2.037 176.676 174.700 -0.101 0.000 1.066 300 T CA 1.498 63.455 62.100 -0.238 0.000 1.130 300 T CB -0.346 68.177 68.868 -0.575 0.000 0.864 300 T HN 0.632 nan 8.240 nan 0.000 0.481 301 A N 1.281 124.063 122.820 -0.063 0.000 1.855 301 A HA 0.374 4.705 4.320 0.018 0.000 0.213 301 A C 2.678 180.343 177.584 0.136 0.000 1.195 301 A CA 1.402 53.467 52.037 0.047 0.000 0.610 301 A CB -1.222 17.787 19.000 0.014 0.000 0.837 301 A HN 0.456 nan 8.150 nan 0.000 0.444 302 A N -0.499 122.461 122.820 0.233 0.000 1.903 302 A HA -0.279 4.052 4.320 0.018 0.000 0.219 302 A C 2.326 180.009 177.584 0.166 0.000 1.191 302 A CA 1.988 54.080 52.037 0.090 0.000 0.638 302 A CB -1.549 17.245 19.000 -0.343 0.000 0.823 302 A HN 0.619 nan 8.150 nan 0.000 0.451 303 C N -0.996 118.486 119.300 0.304 0.000 2.393 303 C HA -0.172 4.299 4.460 0.018 0.000 0.276 303 C C 2.878 177.889 174.990 0.035 0.000 1.215 303 C CA 1.382 60.541 59.018 0.234 0.000 1.743 303 C CB -1.423 26.397 27.740 0.135 0.000 2.044 303 C HN 0.631 nan 8.230 nan 0.000 0.464 304 R N 0.906 121.352 120.500 -0.090 0.000 2.127 304 R HA -0.103 4.247 4.340 0.018 0.000 0.238 304 R C 2.256 178.327 176.300 -0.382 0.000 1.134 304 R CA 1.542 57.497 56.100 -0.240 0.000 0.975 304 R CB -0.455 29.643 30.300 -0.337 0.000 0.865 304 R HN 0.590 nan 8.270 nan 0.000 0.447 305 A N 1.007 123.600 122.820 -0.379 0.000 2.014 305 A HA 0.074 4.404 4.320 0.018 0.000 0.218 305 A C 2.056 179.612 177.584 -0.048 0.000 1.163 305 A CA 1.298 53.200 52.037 -0.225 0.000 0.652 305 A CB -0.102 18.847 19.000 -0.085 0.000 0.808 305 A HN 0.341 nan 8.150 nan 0.000 0.449 306 A N -1.277 121.548 122.820 0.008 0.000 2.345 306 A HA 0.381 4.711 4.320 0.018 0.000 0.225 306 A C 0.885 178.484 177.584 0.026 0.000 1.243 306 A CA 0.400 52.467 52.037 0.049 0.000 0.875 306 A CB -0.408 18.677 19.000 0.141 0.000 0.929 306 A HN 0.410 nan 8.150 nan 0.000 0.502 307 K N -1.211 119.188 120.400 -0.002 0.000 3.035 307 K HA -0.173 4.158 4.320 0.018 0.000 0.262 307 K C -0.757 175.844 176.600 0.001 0.000 1.024 307 K CA 0.190 56.475 56.287 -0.004 0.000 0.748 307 K CB -1.606 30.898 32.500 0.006 0.000 1.247 307 K HN 0.364 nan 8.250 nan 0.000 0.482 308 L N 1.788 123.015 121.223 0.007 0.000 2.455 308 L HA 0.008 4.359 4.340 0.018 0.000 0.272 308 L C 0.776 177.642 176.870 -0.007 0.000 1.174 308 L CA 0.968 55.808 54.840 -0.001 0.000 0.869 308 L CB 0.729 42.789 42.059 0.001 0.000 1.130 308 L HN 0.065 nan 8.230 nan 0.000 0.474 309 Q N 2.975 122.768 119.800 -0.013 0.000 2.243 309 Q HA 0.185 4.536 4.340 0.018 0.000 0.252 309 Q C -0.414 175.569 176.000 -0.029 0.000 0.909 309 Q CA -0.421 55.371 55.803 -0.018 0.000 0.922 309 Q CB 0.999 29.726 28.738 -0.019 0.000 1.215 309 Q HN 0.511 nan 8.270 nan 0.000 0.427 310 D N 0.319 120.702 120.400 -0.027 0.000 2.697 310 D HA -0.155 4.496 4.640 0.018 0.000 0.238 310 D C -0.819 175.458 176.300 -0.039 0.000 1.152 310 D CA 0.461 54.440 54.000 -0.035 0.000 0.666 310 D CB -1.638 39.132 40.800 -0.050 0.000 1.037 310 D HN 0.475 nan 8.370 nan 0.000 0.423 311 C N 0.898 120.182 119.300 -0.025 0.000 2.566 311 C HA 0.376 4.847 4.460 0.018 0.000 0.393 311 C C 1.153 176.138 174.990 -0.009 0.000 1.309 311 C CA -0.284 58.719 59.018 -0.025 0.000 1.801 311 C CB -0.010 27.718 27.740 -0.020 0.000 2.493 311 C HN 0.287 nan 8.230 nan 0.000 0.575 312 T N 6.220 120.765 114.554 -0.015 0.000 2.786 312 T HA 0.631 4.992 4.350 0.018 0.000 0.283 312 T C -0.266 174.469 174.700 0.059 0.000 0.992 312 T CA -0.259 61.860 62.100 0.032 0.000 0.954 312 T CB 0.791 69.638 68.868 -0.035 0.000 0.934 312 T HN 0.781 nan 8.240 nan 0.000 0.440 313 M N 2.552 122.235 119.600 0.138 0.000 2.457 313 M HA 0.770 5.261 4.480 0.018 0.000 0.300 313 M C -1.809 174.605 176.300 0.190 0.000 1.141 313 M CA -1.338 54.031 55.300 0.115 0.000 0.901 313 M CB 1.997 34.618 32.600 0.036 0.000 1.687 313 M HN 0.364 nan 8.290 nan 0.000 0.449 314 L N 3.654 124.951 121.223 0.125 0.000 2.294 314 L HA 0.679 5.030 4.340 0.018 0.000 0.283 314 L C -1.257 175.585 176.870 -0.046 0.000 1.015 314 L CA -0.372 54.473 54.840 0.008 0.000 0.831 314 L CB 1.531 43.582 42.059 -0.013 0.000 1.217 314 L HN 0.721 nan 8.230 nan 0.000 0.420 315 V N 4.588 124.466 119.914 -0.060 0.000 2.973 315 V HA 0.577 4.708 4.120 0.018 0.000 0.314 315 V C -0.024 175.899 176.094 -0.286 0.000 1.066 315 V CA -0.811 61.451 62.300 -0.064 0.000 1.021 315 V CB 1.719 33.590 31.823 0.079 0.000 1.076 315 V HN 0.825 nan 8.190 nan 0.000 0.462 316 N N 1.534 120.081 118.700 -0.255 0.000 2.946 316 N HA 0.312 5.063 4.740 0.018 0.000 0.213 316 N C 0.292 175.758 175.510 -0.074 0.000 1.440 316 N CA 0.633 53.397 53.050 -0.476 0.000 0.745 316 N CB 1.531 39.701 38.487 -0.528 0.000 1.471 316 N HN 1.069 nan 8.380 nan 0.000 0.569 317 G N 2.800 111.643 108.800 0.072 0.000 2.596 317 G HA2 -0.415 3.556 3.960 0.018 0.000 0.304 317 G HA3 -0.415 3.556 3.960 0.018 0.000 0.304 317 G C 0.576 175.358 174.900 -0.197 0.000 1.189 317 G CA 1.185 46.271 45.100 -0.023 0.000 0.986 317 G HN 0.533 nan 8.290 nan 0.000 0.548 318 D N 1.483 121.672 120.400 -0.352 0.000 2.323 318 D HA 0.208 4.859 4.640 0.018 0.000 0.209 318 D C 0.520 176.832 176.300 0.019 0.000 0.973 318 D CA 0.883 54.661 54.000 -0.370 0.000 0.874 318 D CB -0.415 40.037 40.800 -0.580 0.000 0.930 318 D HN 0.544 nan 8.370 nan 0.000 0.521 319 D N 0.214 120.619 120.400 0.008 0.000 2.425 319 D HA 0.342 4.993 4.640 0.018 0.000 0.247 319 D C -0.494 175.841 176.300 0.058 0.000 1.147 319 D CA -0.076 53.955 54.000 0.052 0.000 0.879 319 D CB 0.963 41.770 40.800 0.011 0.000 1.179 319 D HN 0.088 nan 8.370 nan 0.000 0.456 320 L N 3.395 124.684 121.223 0.111 0.000 2.410 320 L HA 0.674 5.025 4.340 0.018 0.000 0.270 320 L C -1.786 175.085 176.870 0.001 0.000 0.983 320 L CA -0.909 53.983 54.840 0.088 0.000 0.822 320 L CB 2.142 44.318 42.059 0.196 0.000 1.285 320 L HN 0.227 nan 8.230 nan 0.000 0.409 321 V N 6.119 125.983 119.914 -0.084 0.000 2.569 321 V HA 0.723 4.854 4.120 0.018 0.000 0.301 321 V C -1.528 174.410 176.094 -0.259 0.000 1.044 321 V CA -0.275 61.912 62.300 -0.187 0.000 0.874 321 V CB 2.129 33.900 31.823 -0.088 0.000 1.002 321 V HN 0.622 nan 8.190 nan 0.000 0.424 322 V N 8.073 127.639 119.914 -0.581 0.000 2.555 322 V HA 0.602 4.733 4.120 0.018 0.000 0.302 322 V C -0.145 175.758 176.094 -0.320 0.000 1.038 322 V CA -0.485 61.528 62.300 -0.479 0.000 0.887 322 V CB 1.928 33.343 31.823 -0.681 0.000 0.991 322 V HN 0.776 nan 8.190 nan 0.000 0.434 323 I N 4.609 125.107 120.570 -0.119 0.000 2.530 323 I HA 0.750 4.931 4.170 0.018 0.000 0.297 323 I C -0.156 175.909 176.117 -0.087 0.000 1.011 323 I CA -0.318 60.956 61.300 -0.044 0.000 1.107 323 I CB 1.831 39.841 38.000 0.017 0.000 1.285 323 I HN 0.917 nan 8.210 nan 0.000 0.436 324 C N 2.265 121.497 119.300 -0.112 0.000 3.293 324 C HA 0.510 4.981 4.460 0.018 0.000 0.362 324 C C -0.899 174.006 174.990 -0.142 0.000 1.539 324 C CA -0.970 57.986 59.018 -0.103 0.000 1.201 324 C CB 1.604 29.320 27.740 -0.039 0.000 1.770 324 C HN 0.633 nan 8.230 nan 0.000 0.440 325 E N 1.519 121.658 120.200 -0.101 0.000 2.338 325 E HA 0.362 4.723 4.350 0.018 0.000 0.272 325 E C -0.083 176.488 176.600 -0.048 0.000 1.029 325 E CA 0.381 56.725 56.400 -0.093 0.000 0.872 325 E CB 1.612 31.272 29.700 -0.068 0.000 1.015 325 E HN 0.672 nan 8.360 nan 0.000 0.417 326 S N 0.925 116.609 115.700 -0.026 0.000 2.562 326 S HA 0.408 4.889 4.470 0.018 0.000 0.275 326 S C 0.306 174.923 174.600 0.028 0.000 1.281 326 S CA -0.076 58.155 58.200 0.052 0.000 1.045 326 S CB 0.767 64.050 63.200 0.139 0.000 0.962 326 S HN 0.534 nan 8.310 nan 0.000 0.503 327 A N 3.038 125.881 122.820 0.040 0.000 2.508 327 A HA 0.679 5.009 4.320 0.018 0.000 0.257 327 A C 0.754 178.349 177.584 0.018 0.000 1.226 327 A CA 0.235 52.282 52.037 0.017 0.000 0.947 327 A CB -0.501 18.506 19.000 0.011 0.000 1.079 327 A HN 1.681 nan 8.150 nan 0.000 0.531 328 G N -1.943 106.877 108.800 0.033 0.000 2.528 328 G HA2 0.133 4.103 3.960 0.018 0.000 0.681 328 G HA3 0.133 4.103 3.960 0.018 0.000 0.681 328 G C 0.298 175.222 174.900 0.040 0.000 1.340 328 G CA -0.102 45.004 45.100 0.010 0.000 0.855 328 G HN 0.175 nan 8.290 nan 0.000 0.649 329 T N 0.365 114.916 114.554 -0.004 0.000 2.570 329 T HA -0.236 4.125 4.350 0.018 0.000 0.266 329 T C 2.429 177.171 174.700 0.069 0.000 1.071 329 T CA 2.661 64.785 62.100 0.040 0.000 1.172 329 T CB -0.322 68.525 68.868 -0.035 0.000 0.864 329 T HN 0.619 nan 8.240 nan 0.000 0.421 330 Q N 0.861 120.679 119.800 0.030 0.000 2.045 330 Q HA -0.156 4.194 4.340 0.018 0.000 0.206 330 Q C 2.397 178.413 176.000 0.027 0.000 0.991 330 Q CA 1.937 57.755 55.803 0.025 0.000 0.851 330 Q CB -0.292 28.453 28.738 0.011 0.000 0.911 330 Q HN 0.686 nan 8.270 nan 0.000 0.418 331 E N -0.375 119.840 120.200 0.025 0.000 2.150 331 E HA -0.177 4.184 4.350 0.018 0.000 0.193 331 E C 1.262 177.876 176.600 0.022 0.000 0.985 331 E CA 1.245 57.657 56.400 0.019 0.000 0.814 331 E CB -0.422 29.287 29.700 0.015 0.000 0.752 331 E HN 0.369 nan 8.360 nan 0.000 0.466 332 D N 1.579 122.007 120.400 0.048 0.000 2.178 332 D HA -0.052 4.599 4.640 0.018 0.000 0.201 332 D C 1.894 178.196 176.300 0.004 0.000 0.980 332 D CA 1.626 55.651 54.000 0.042 0.000 0.842 332 D CB -0.141 40.743 40.800 0.140 0.000 0.948 332 D HN 0.311 nan 8.370 nan 0.000 0.472 333 A N 0.998 123.834 122.820 0.027 0.000 1.873 333 A HA -0.017 4.314 4.320 0.018 0.000 0.215 333 A C 2.318 179.896 177.584 -0.009 0.000 1.186 333 A CA 2.077 54.119 52.037 0.008 0.000 0.616 333 A CB -0.709 18.306 19.000 0.025 0.000 0.823 333 A HN 0.228 nan 8.150 nan 0.000 0.442 334 A N 0.077 122.897 122.820 0.000 0.000 1.851 334 A HA 0.109 4.440 4.320 0.018 0.000 0.216 334 A C 2.579 180.161 177.584 -0.003 0.000 1.195 334 A CA 2.566 54.604 52.037 0.001 0.000 0.622 334 A CB -1.381 17.623 19.000 0.005 0.000 0.831 334 A HN 1.217 nan 8.150 nan 0.000 0.444 335 A N -0.684 122.131 122.820 -0.009 0.000 1.896 335 A HA -0.188 4.143 4.320 0.018 0.000 0.220 335 A C 2.171 179.749 177.584 -0.010 0.000 1.206 335 A CA 2.077 54.109 52.037 -0.009 0.000 0.647 335 A CB -0.814 18.171 19.000 -0.025 0.000 0.828 335 A HN 0.463 nan 8.150 nan 0.000 0.455 336 L N -0.669 120.502 121.223 -0.087 0.000 1.955 336 L HA -0.216 4.135 4.340 0.018 0.000 0.213 336 L C 2.787 179.683 176.870 0.043 0.000 1.072 336 L CA 1.973 56.737 54.840 -0.125 0.000 0.755 336 L CB -0.543 41.350 42.059 -0.277 0.000 0.888 336 L HN 0.312 nan 8.230 nan 0.000 0.432 337 R N -0.166 120.342 120.500 0.013 0.000 2.168 337 R HA -0.302 4.048 4.340 0.018 0.000 0.242 337 R C 2.155 178.487 176.300 0.053 0.000 1.123 337 R CA 1.906 58.025 56.100 0.032 0.000 0.928 337 R CB -1.764 28.543 30.300 0.011 0.000 0.873 337 R HN 0.489 nan 8.270 nan 0.000 0.434 338 A N 1.158 124.005 122.820 0.044 0.000 1.881 338 A HA -0.258 4.073 4.320 0.018 0.000 0.219 338 A C 2.169 179.784 177.584 0.052 0.000 1.215 338 A CA 1.920 53.978 52.037 0.035 0.000 0.648 338 A CB -1.017 18.005 19.000 0.037 0.000 0.832 338 A HN 0.387 nan 8.150 nan 0.000 0.455 339 F N 1.008 120.930 119.950 -0.047 0.000 2.008 339 F HA -0.281 4.257 4.527 0.019 0.000 0.297 339 F C 2.590 178.388 175.800 -0.003 0.000 1.156 339 F CA 2.969 60.947 58.000 -0.038 0.000 1.191 339 F CB -0.965 38.005 39.000 -0.051 0.000 0.955 339 F HN 0.276 nan 8.300 nan 0.000 0.497 340 T N -0.111 114.547 114.554 0.173 0.000 2.635 340 T HA -0.399 3.962 4.350 0.018 0.000 0.265 340 T C 1.625 176.315 174.700 -0.016 0.000 1.058 340 T CA 2.108 64.328 62.100 0.200 0.000 1.162 340 T CB -0.648 68.373 68.868 0.254 0.000 0.859 340 T HN 0.353 nan 8.240 nan 0.000 0.449 341 E N 0.881 121.058 120.200 -0.038 0.000 2.058 341 E HA -0.085 4.276 4.350 0.018 0.000 0.194 341 E C 2.310 178.799 176.600 -0.185 0.000 0.997 341 E CA 1.410 57.762 56.400 -0.081 0.000 0.801 341 E CB -0.644 29.021 29.700 -0.058 0.000 0.746 341 E HN 0.506 nan 8.360 nan 0.000 0.450 342 A N 0.215 122.875 122.820 -0.267 0.000 1.902 342 A HA -0.203 4.127 4.320 0.018 0.000 0.217 342 A C 2.179 179.402 177.584 -0.602 0.000 1.181 342 A CA 1.914 53.682 52.037 -0.449 0.000 0.623 342 A CB -0.478 18.280 19.000 -0.402 0.000 0.818 342 A HN 0.256 nan 8.150 nan 0.000 0.443 343 M N -0.296 119.024 119.600 -0.466 0.000 2.159 343 M HA -0.110 4.381 4.480 0.018 0.000 0.263 343 M C 2.126 178.345 176.300 -0.134 0.000 1.063 343 M CA 1.960 57.081 55.300 -0.298 0.000 1.110 343 M CB -1.824 30.471 32.600 -0.509 0.000 1.374 343 M HN 0.463 nan 8.290 nan 0.000 0.411 344 T N 0.072 114.556 114.554 -0.117 0.000 2.833 344 T HA -0.116 4.245 4.350 0.018 0.000 0.269 344 T C 1.942 176.593 174.700 -0.082 0.000 1.054 344 T CA 1.055 63.123 62.100 -0.052 0.000 1.135 344 T CB -0.183 68.661 68.868 -0.040 0.000 0.869 344 T HN 0.405 nan 8.240 nan 0.000 0.466 345 R N -0.122 120.266 120.500 -0.187 0.000 2.119 345 R HA 0.022 4.373 4.340 0.018 0.000 0.222 345 R C 1.301 177.540 176.300 -0.101 0.000 1.088 345 R CA 0.796 56.782 56.100 -0.189 0.000 0.984 345 R CB -0.173 29.944 30.300 -0.306 0.000 0.884 345 R HN 0.404 nan 8.270 nan 0.000 0.447 346 Y N 0.629 120.878 120.300 -0.085 0.000 2.519 346 Y HA 0.071 4.631 4.550 0.017 0.000 0.311 346 Y C 0.780 176.634 175.900 -0.077 0.000 1.207 346 Y CA -0.425 57.621 58.100 -0.090 0.000 1.289 346 Y CB -0.384 38.049 38.460 -0.044 0.000 1.059 346 Y HN -0.035 nan 8.280 nan 0.000 0.507 347 S N 0.042 115.784 115.700 0.070 0.000 3.884 347 S HA -0.121 4.359 4.470 0.018 0.000 0.374 347 S C 0.079 174.682 174.600 0.004 0.000 0.971 347 S CA 0.515 58.736 58.200 0.035 0.000 1.152 347 S CB -1.361 61.849 63.200 0.017 0.000 0.877 347 S HN 0.749 nan 8.310 nan 0.000 0.491 348 A N 1.675 124.506 122.820 0.018 0.000 3.339 348 A HA 0.528 4.858 4.320 0.018 0.000 0.219 348 A C -2.064 175.584 177.584 0.107 0.000 0.974 348 A CA -0.372 51.667 52.037 0.003 0.000 1.050 348 A CB 0.738 19.731 19.000 -0.012 0.000 1.271 348 A HN 0.507 nan 8.150 nan 0.000 0.565 349 P HA 0.177 nan 4.420 nan 0.000 0.267 349 P C -2.785 174.593 177.300 0.129 0.000 1.201 349 P CA -0.385 62.767 63.100 0.088 0.000 0.775 349 P CB 0.357 32.067 31.700 0.017 0.000 0.854 350 P HA 0.118 nan 4.420 nan 0.000 0.279 350 P C 0.625 177.877 177.300 -0.080 0.000 1.252 350 P CA -0.055 62.980 63.100 -0.109 0.000 0.811 350 P CB 0.849 32.418 31.700 -0.219 0.000 1.035 351 G N 0.739 109.476 108.800 -0.104 0.000 2.570 351 G HA2 0.065 4.036 3.960 0.018 0.000 0.209 351 G HA3 0.065 4.036 3.960 0.018 0.000 0.209 351 G C -0.194 174.669 174.900 -0.063 0.000 1.168 351 G CA 0.197 45.266 45.100 -0.052 0.000 0.831 351 G HN 0.460 nan 8.290 nan 0.000 0.564 352 D N 0.578 120.926 120.400 -0.086 0.000 2.481 352 D HA 0.446 5.097 4.640 0.018 0.000 0.244 352 D C -2.717 173.523 176.300 -0.098 0.000 1.057 352 D CA -1.288 52.673 54.000 -0.065 0.000 0.848 352 D CB 1.933 42.710 40.800 -0.038 0.000 1.388 352 D HN -0.065 nan 8.370 nan 0.000 0.475 353 P HA 0.177 nan 4.420 nan 0.000 0.268 353 P C -2.304 174.965 177.300 -0.051 0.000 1.205 353 P CA -0.795 62.269 63.100 -0.061 0.000 0.771 353 P CB -0.072 31.611 31.700 -0.029 0.000 0.858 354 P HA 0.161 nan 4.420 nan 0.000 0.274 354 P C -0.961 176.324 177.300 -0.026 0.000 1.231 354 P CA -0.124 62.979 63.100 0.006 0.000 0.790 354 P CB 0.702 32.434 31.700 0.054 0.000 0.951 355 Q N 2.651 122.454 119.800 0.005 0.000 2.292 355 Q HA 0.388 4.739 4.340 0.018 0.000 0.270 355 Q C -2.475 173.517 176.000 -0.014 0.000 1.024 355 Q CA -2.460 53.338 55.803 -0.007 0.000 0.768 355 Q CB 1.587 30.337 28.738 0.020 0.000 1.250 355 Q HN 0.320 nan 8.270 nan 0.000 0.447 356 P HA 0.026 nan 4.420 nan 0.000 0.266 356 P C -0.676 176.499 177.300 -0.209 0.000 1.195 356 P CA -0.012 62.990 63.100 -0.162 0.000 0.768 356 P CB 1.001 32.581 31.700 -0.200 0.000 0.838 357 E N 1.270 121.313 120.200 -0.263 0.000 2.238 357 E HA 0.382 4.743 4.350 0.018 0.000 0.267 357 E C -0.947 175.486 176.600 -0.279 0.000 0.887 357 E CA -0.550 55.745 56.400 -0.174 0.000 0.769 357 E CB 1.075 30.780 29.700 0.008 0.000 1.187 357 E HN 0.356 nan 8.360 nan 0.000 0.416 358 Y N 0.674 121.140 120.300 0.277 0.000 2.707 358 Y HA 0.309 4.870 4.550 0.018 0.000 0.249 358 Y C -0.296 175.869 175.900 0.442 0.000 1.166 358 Y CA -0.576 57.748 58.100 0.373 0.000 1.184 358 Y CB 1.168 39.742 38.460 0.191 0.000 1.240 358 Y HN 0.295 nan 8.280 nan 0.000 0.547 359 D N 0.088 120.650 120.400 0.270 0.000 2.365 359 D HA 0.092 4.742 4.640 0.018 0.000 0.235 359 D C 0.505 176.459 176.300 -0.577 0.000 1.368 359 D CA -0.405 53.553 54.000 -0.069 0.000 1.001 359 D CB 0.993 41.805 40.800 0.020 0.000 1.364 359 D HN 0.032 nan 8.370 nan 0.000 0.577 360 L N 3.770 124.147 121.223 -1.410 0.000 2.058 360 L HA -0.210 4.141 4.340 0.018 0.000 0.226 360 L C 1.619 178.141 176.870 -0.582 0.000 1.089 360 L CA 2.161 56.227 54.840 -1.289 0.000 0.799 360 L CB -0.525 40.715 42.059 -1.366 0.000 0.900 360 L HN 0.666 nan 8.230 nan 0.000 0.442 361 E N -1.495 118.465 120.200 -0.401 0.000 2.455 361 E HA -0.215 4.146 4.350 0.018 0.000 0.202 361 E C 1.858 178.365 176.600 -0.156 0.000 1.045 361 E CA 0.696 56.966 56.400 -0.217 0.000 0.872 361 E CB -0.036 29.590 29.700 -0.123 0.000 0.792 361 E HN 0.388 nan 8.360 nan 0.000 0.542 362 L N -0.034 121.087 121.223 -0.171 0.000 2.316 362 L HA 0.128 4.479 4.340 0.018 0.000 0.207 362 L C 0.659 177.482 176.870 -0.078 0.000 1.070 362 L CA 0.439 55.225 54.840 -0.090 0.000 0.820 362 L CB 0.116 42.146 42.059 -0.048 0.000 0.992 362 L HN 0.006 nan 8.230 nan 0.000 0.466 363 I N -0.021 120.476 120.570 -0.121 0.000 2.775 363 I HA -0.004 4.177 4.170 0.018 0.000 0.290 363 I C 0.497 176.575 176.117 -0.064 0.000 1.203 363 I CA 0.668 61.922 61.300 -0.077 0.000 1.433 363 I CB 0.085 38.017 38.000 -0.113 0.000 1.354 363 I HN 0.100 nan 8.210 nan 0.000 0.579 364 T N 5.033 119.574 114.554 -0.020 0.000 2.949 364 T HA 0.462 4.823 4.350 0.018 0.000 0.300 364 T C -0.861 173.850 174.700 0.019 0.000 0.988 364 T CA -0.461 61.637 62.100 -0.003 0.000 0.993 364 T CB 1.152 70.025 68.868 0.008 0.000 0.984 364 T HN 0.663 nan 8.240 nan 0.000 0.442 365 S N 2.853 118.566 115.700 0.022 0.000 2.570 365 S HA 0.595 5.076 4.470 0.018 0.000 0.286 365 S C 0.506 175.143 174.600 0.061 0.000 1.099 365 S CA -0.011 58.212 58.200 0.037 0.000 0.913 365 S CB 0.888 64.096 63.200 0.014 0.000 1.085 365 S HN 1.260 nan 8.310 nan 0.000 0.480 366 C N 2.370 121.715 119.300 0.076 0.000 4.392 366 C HA -0.173 4.297 4.460 0.018 0.000 0.280 366 C C 1.356 176.426 174.990 0.133 0.000 1.381 366 C CA 0.799 59.884 59.018 0.111 0.000 1.871 366 C CB -2.933 24.881 27.740 0.124 0.000 1.323 366 C HN 1.428 nan 8.230 nan 0.000 0.772 367 S N -2.129 113.632 115.700 0.102 0.000 2.361 367 S HA -0.242 4.238 4.470 0.018 0.000 0.247 367 S C 0.429 175.089 174.600 0.100 0.000 1.218 367 S CA 1.646 59.898 58.200 0.087 0.000 1.502 367 S CB -1.376 61.876 63.200 0.086 0.000 1.893 367 S HN 1.911 nan 8.310 nan 0.000 0.610 368 S N 3.104 118.895 115.700 0.151 0.000 2.616 368 S HA 0.693 5.174 4.470 0.018 0.000 0.277 368 S C -0.301 174.360 174.600 0.102 0.000 1.234 368 S CA -0.269 58.050 58.200 0.199 0.000 1.028 368 S CB 1.435 64.824 63.200 0.316 0.000 0.988 368 S HN 0.692 nan 8.310 nan 0.000 0.522 369 N N -0.587 118.164 118.700 0.086 0.000 2.647 369 N HA 0.384 5.135 4.740 0.018 0.000 0.266 369 N C -1.698 173.772 175.510 -0.066 0.000 1.373 369 N CA -0.877 52.170 53.050 -0.006 0.000 0.807 369 N CB 1.496 39.971 38.487 -0.020 0.000 1.513 369 N HN 0.435 nan 8.380 nan 0.000 0.505 370 V N 0.553 120.387 119.914 -0.134 0.000 2.432 370 V HA 0.455 4.586 4.120 0.018 0.000 0.275 370 V C 0.298 176.266 176.094 -0.209 0.000 1.043 370 V CA -0.192 61.989 62.300 -0.199 0.000 0.925 370 V CB 0.690 32.373 31.823 -0.233 0.000 0.985 370 V HN 0.809 nan 8.190 nan 0.000 0.466 371 S N 3.710 119.204 115.700 -0.344 0.000 2.661 371 S HA 0.860 5.341 4.470 0.018 0.000 0.285 371 S C -0.844 173.615 174.600 -0.235 0.000 1.138 371 S CA -0.506 57.528 58.200 -0.276 0.000 0.855 371 S CB 2.077 65.105 63.200 -0.288 0.000 1.136 371 S HN 0.415 nan 8.310 nan 0.000 0.484 372 V N 0.994 120.889 119.914 -0.032 0.000 3.096 372 V HA 1.062 5.192 4.120 0.018 0.000 0.319 372 V C 0.379 176.541 176.094 0.113 0.000 1.103 372 V CA -0.134 62.154 62.300 -0.019 0.000 1.016 372 V CB 1.166 32.888 31.823 -0.167 0.000 1.090 372 V HN 1.309 nan 8.190 nan 0.000 0.449 373 A N 0.244 123.032 122.820 -0.054 0.000 2.483 373 A HA 0.776 5.107 4.320 0.018 0.000 0.294 373 A C -1.846 175.551 177.584 -0.311 0.000 1.077 373 A CA -0.550 51.399 52.037 -0.146 0.000 0.633 373 A CB 1.171 19.941 19.000 -0.383 0.000 1.318 373 A HN 0.920 nan 8.150 nan 0.000 0.455 374 H N 0.538 119.337 119.070 -0.451 0.000 2.622 374 H HA 0.549 5.116 4.556 0.018 0.000 0.363 374 H C -0.318 174.596 175.328 -0.689 0.000 1.151 374 H CA 0.071 55.837 56.048 -0.470 0.000 1.184 374 H CB 1.404 30.944 29.762 -0.370 0.000 1.643 374 H HN 0.819 nan 8.280 nan 0.000 0.531 375 D N 0.936 121.112 120.400 -0.372 0.000 2.496 375 D HA 0.232 4.882 4.640 0.018 0.000 0.283 375 D C 1.340 177.558 176.300 -0.136 0.000 1.214 375 D CA -0.127 53.698 54.000 -0.291 0.000 1.089 375 D CB 0.139 40.840 40.800 -0.165 0.000 1.141 375 D HN 0.495 nan 8.370 nan 0.000 0.580 376 A N 0.186 123.019 122.820 0.023 0.000 1.849 376 A HA -0.216 4.114 4.320 0.018 0.000 0.217 376 A C 2.264 179.939 177.584 0.150 0.000 1.202 376 A CA 3.587 55.706 52.037 0.137 0.000 0.629 376 A CB -1.434 17.617 19.000 0.085 0.000 0.834 376 A HN 0.676 nan 8.150 nan 0.000 0.447 377 S N -2.205 113.542 115.700 0.079 0.000 2.423 377 S HA 0.320 4.801 4.470 0.018 0.000 0.231 377 S C 1.514 176.168 174.600 0.090 0.000 1.014 377 S CA 1.402 59.642 58.200 0.068 0.000 0.965 377 S CB -0.151 63.069 63.200 0.034 0.000 0.785 377 S HN 1.996 nan 8.310 nan 0.000 0.495 378 G N 0.574 109.435 108.800 0.101 0.000 2.227 378 G HA2 -0.172 3.799 3.960 0.018 0.000 0.168 378 G HA3 -0.172 3.799 3.960 0.018 0.000 0.168 378 G C -0.033 174.958 174.900 0.151 0.000 1.006 378 G CA -0.168 45.025 45.100 0.155 0.000 0.684 378 G HN 0.582 nan 8.290 nan 0.000 0.489 379 K N 0.944 121.345 120.400 0.001 0.000 2.414 379 K HA 0.370 4.700 4.320 0.018 0.000 0.272 379 K C 0.555 176.959 176.600 -0.327 0.000 0.993 379 K CA -0.250 55.977 56.287 -0.100 0.000 0.964 379 K CB 0.210 32.655 32.500 -0.092 0.000 0.925 379 K HN 0.222 nan 8.250 nan 0.000 0.487 380 R N 2.521 122.758 120.500 -0.439 0.000 2.309 380 R HA 0.127 4.477 4.340 0.018 0.000 0.331 380 R C -0.790 175.182 176.300 -0.546 0.000 1.116 380 R CA -0.397 55.269 56.100 -0.723 0.000 0.970 380 R CB 0.560 30.513 30.300 -0.577 0.000 1.024 380 R HN 0.249 nan 8.270 nan 0.000 0.472 381 V N 4.777 124.388 119.914 -0.506 0.000 2.481 381 V HA 0.264 4.394 4.120 0.018 0.000 0.286 381 V C -0.390 175.543 176.094 -0.268 0.000 1.042 381 V CA -0.590 61.527 62.300 -0.306 0.000 0.928 381 V CB 0.976 32.663 31.823 -0.227 0.000 0.986 381 V HN 0.515 nan 8.190 nan 0.000 0.462 382 Y N 4.348 124.636 120.300 -0.019 0.000 2.496 382 Y HA 0.771 5.332 4.550 0.018 0.000 0.331 382 Y C -0.104 175.867 175.900 0.119 0.000 1.140 382 Y CA -0.545 57.556 58.100 0.001 0.000 1.166 382 Y CB 1.768 40.182 38.460 -0.075 0.000 1.249 382 Y HN 0.708 nan 8.280 nan 0.000 0.479 383 Y N -1.428 118.937 120.300 0.108 0.000 2.774 383 Y HA 0.511 5.072 4.550 0.018 0.000 0.346 383 Y C -2.457 173.463 175.900 0.033 0.000 1.222 383 Y CA -1.778 56.338 58.100 0.027 0.000 1.088 383 Y CB 0.542 38.989 38.460 -0.023 0.000 1.354 383 Y HN 0.434 nan 8.280 nan 0.000 0.455 384 L N 2.667 123.891 121.223 0.002 0.000 2.292 384 L HA 0.636 4.987 4.340 0.018 0.000 0.284 384 L C 0.027 176.995 176.870 0.164 0.000 1.065 384 L CA -0.057 54.765 54.840 -0.030 0.000 0.806 384 L CB 1.538 43.561 42.059 -0.060 0.000 1.175 384 L HN 1.038 nan 8.230 nan 0.000 0.431 385 T N 3.964 118.642 114.554 0.208 0.000 0.000 385 T HA 0.784 5.144 4.350 0.018 0.000 0.000 385 T C -0.807 174.150 174.700 0.428 0.000 0.000 385 T CA -0.509 61.887 62.100 0.493 0.000 0.000 385 T CB 2.158 71.252 68.868 0.377 0.000 0.000 385 T HN 0.861 nan 8.240 nan 0.000 0.000 386 R N 0.257 120.973 120.500 0.361 0.000 3.034 386 R HA 0.501 4.851 4.340 0.018 0.000 0.264 386 R C -1.561 174.687 176.300 -0.087 0.000 1.030 386 R CA -1.017 55.145 56.100 0.103 0.000 0.903 386 R CB 0.022 30.335 30.300 0.021 0.000 1.414 386 R HN 0.520 nan 8.270 nan 0.000 0.429 387 D N 1.020 121.298 120.400 -0.204 0.000 2.304 387 D HA 0.185 4.836 4.640 0.018 0.000 0.250 387 D C -1.542 174.380 176.300 -0.630 0.000 1.107 387 D CA -2.044 51.762 54.000 -0.324 0.000 0.885 387 D CB 1.681 42.368 40.800 -0.188 0.000 1.192 387 D HN 0.310 nan 8.370 nan 0.000 0.436 388 P HA -0.011 nan 4.420 nan 0.000 0.245 388 P C 1.162 178.134 177.300 -0.547 0.000 1.206 388 P CA 0.260 62.703 63.100 -1.095 0.000 0.781 388 P CB 0.373 31.372 31.700 -1.168 0.000 0.994 389 T N 0.359 114.705 114.554 -0.347 0.000 2.565 389 T HA -0.184 4.177 4.350 0.018 0.000 0.265 389 T C 1.812 176.412 174.700 -0.165 0.000 1.082 389 T CA 2.727 64.713 62.100 -0.190 0.000 1.173 389 T CB -1.378 67.425 68.868 -0.109 0.000 0.864 389 T HN 0.202 nan 8.240 nan 0.000 0.425 390 T N 2.358 116.810 114.554 -0.170 0.000 2.643 390 T HA -0.056 4.305 4.350 0.018 0.000 0.264 390 T C -0.441 174.159 174.700 -0.166 0.000 1.045 390 T CA 1.422 63.429 62.100 -0.156 0.000 1.155 390 T CB -1.371 67.418 68.868 -0.132 0.000 0.863 390 T HN 0.327 nan 8.240 nan 0.000 0.420 391 P HA -0.067 nan 4.420 nan 0.000 0.217 391 P C 1.462 178.748 177.300 -0.023 0.000 1.151 391 P CA 1.024 64.066 63.100 -0.098 0.000 0.849 391 P CB -0.212 31.383 31.700 -0.175 0.000 0.787 392 L N -1.416 119.749 121.223 -0.095 0.000 2.023 392 L HA -0.131 4.219 4.340 0.018 0.000 0.205 392 L C 2.541 179.412 176.870 0.002 0.000 1.073 392 L CA 1.545 56.360 54.840 -0.040 0.000 0.745 392 L CB -1.375 40.628 42.059 -0.093 0.000 0.900 392 L HN -0.058 nan 8.230 nan 0.000 0.435 393 A N 0.557 123.364 122.820 -0.022 0.000 1.873 393 A HA -0.266 4.065 4.320 0.018 0.000 0.218 393 A C 2.360 179.977 177.584 0.055 0.000 1.193 393 A CA 2.034 54.079 52.037 0.013 0.000 0.629 393 A CB -0.635 18.334 19.000 -0.051 0.000 0.826 393 A HN 0.363 nan 8.150 nan 0.000 0.447 394 R N -0.692 119.801 120.500 -0.011 0.000 2.115 394 R HA -0.009 4.342 4.340 0.018 0.000 0.230 394 R C 2.417 178.842 176.300 0.210 0.000 1.111 394 R CA 1.048 57.168 56.100 0.034 0.000 0.976 394 R CB -0.442 29.821 30.300 -0.062 0.000 0.870 394 R HN 0.530 nan 8.270 nan 0.000 0.445 395 A N 1.394 124.337 122.820 0.206 0.000 1.930 395 A HA -0.054 4.277 4.320 0.018 0.000 0.217 395 A C 2.363 180.084 177.584 0.227 0.000 1.175 395 A CA 1.497 53.729 52.037 0.324 0.000 0.627 395 A CB -0.517 18.657 19.000 0.290 0.000 0.815 395 A HN 0.370 nan 8.150 nan 0.000 0.443 396 A N -0.927 121.970 122.820 0.128 0.000 1.845 396 A HA -0.184 4.146 4.320 0.018 0.000 0.215 396 A C 2.118 179.818 177.584 0.194 0.000 1.195 396 A CA 1.449 53.540 52.037 0.091 0.000 0.616 396 A CB -1.080 17.983 19.000 0.105 0.000 0.832 396 A HN 0.829 nan 8.150 nan 0.000 0.443 397 W N 1.098 122.440 121.300 0.070 0.000 2.318 397 W HA -0.207 4.464 4.660 0.019 0.000 0.313 397 W C 1.623 178.215 176.519 0.122 0.000 1.221 397 W CA 2.201 59.596 57.345 0.084 0.000 1.266 397 W CB -0.453 29.038 29.460 0.052 0.000 1.150 397 W HN 0.553 nan 8.180 nan 0.000 0.496 398 E N -0.880 119.605 120.200 0.475 0.000 2.409 398 E HA -0.125 4.236 4.350 0.018 0.000 0.198 398 E C 1.964 178.752 176.600 0.314 0.000 1.024 398 E CA 1.418 58.067 56.400 0.415 0.000 0.861 398 E CB -0.031 29.959 29.700 0.484 0.000 0.788 398 E HN 0.110 nan 8.360 nan 0.000 0.521 399 T N -0.237 114.465 114.554 0.247 0.000 3.009 399 T HA 0.053 4.414 4.350 0.018 0.000 0.258 399 T C 1.801 176.556 174.700 0.092 0.000 1.063 399 T CA 0.829 63.043 62.100 0.191 0.000 1.139 399 T CB 0.166 69.127 68.868 0.155 0.000 0.890 399 T HN 0.199 nan 8.240 nan 0.000 0.471 400 A N 1.243 124.074 122.820 0.017 0.000 2.021 400 A HA 0.234 4.565 4.320 0.018 0.000 0.216 400 A C 1.129 178.658 177.584 -0.091 0.000 1.163 400 A CA 0.413 52.411 52.037 -0.066 0.000 0.676 400 A CB 0.118 19.027 19.000 -0.152 0.000 0.818 400 A HN 0.318 nan 8.150 nan 0.000 0.453 401 R N 0.233 120.675 120.500 -0.096 0.000 2.435 401 R HA 0.218 4.569 4.340 0.018 0.000 0.308 401 R C -0.967 175.426 176.300 0.156 0.000 0.975 401 R CA -0.686 55.395 56.100 -0.032 0.000 0.867 401 R CB 0.934 31.119 30.300 -0.192 0.000 1.171 401 R HN 0.404 nan 8.270 nan 0.000 0.470 402 H N 3.483 122.598 119.070 0.074 0.000 3.276 402 H HA -0.012 4.555 4.556 0.018 0.000 0.247 402 H C -0.425 174.979 175.328 0.127 0.000 0.991 402 H CA 0.546 56.663 56.048 0.115 0.000 1.431 402 H CB 0.014 29.827 29.762 0.085 0.000 1.548 402 H HN 0.650 nan 8.280 nan 0.000 0.513 403 T N 3.052 117.801 114.554 0.326 0.000 2.944 403 T HA 0.307 4.668 4.350 0.018 0.000 0.284 403 T C -1.490 173.366 174.700 0.259 0.000 1.010 403 T CA -1.647 60.632 62.100 0.298 0.000 1.025 403 T CB 2.079 71.092 68.868 0.241 0.000 1.079 403 T HN 0.379 nan 8.240 nan 0.000 0.516 404 P HA 0.164 nan 4.420 nan 0.000 0.222 404 P C 0.531 177.899 177.300 0.113 0.000 1.153 404 P CA 0.552 63.769 63.100 0.195 0.000 0.798 404 P CB 0.276 32.089 31.700 0.189 0.000 0.796 405 I N 0.686 121.301 120.570 0.076 0.000 2.621 405 I HA 0.245 4.426 4.170 0.018 0.000 0.276 405 I C -0.576 175.530 176.117 -0.019 0.000 1.118 405 I CA -0.927 60.382 61.300 0.016 0.000 1.159 405 I CB 0.012 38.020 38.000 0.013 0.000 1.357 405 I HN -0.284 nan 8.210 nan 0.000 0.513 406 N N 4.642 123.291 118.700 -0.085 0.000 2.411 406 N HA -0.089 4.662 4.740 0.018 0.000 0.282 406 N C 1.424 176.754 175.510 -0.299 0.000 1.322 406 N CA 0.543 53.478 53.050 -0.192 0.000 0.943 406 N CB 1.165 39.401 38.487 -0.417 0.000 1.266 406 N HN 0.712 nan 8.380 nan 0.000 0.486 407 S N 4.143 119.791 115.700 -0.088 0.000 2.356 407 S HA -0.130 4.351 4.470 0.018 0.000 0.223 407 S C 1.974 176.544 174.600 -0.050 0.000 1.032 407 S CA 0.808 58.981 58.200 -0.045 0.000 1.005 407 S CB -0.318 62.904 63.200 0.037 0.000 0.867 407 S HN 0.768 nan 8.310 nan 0.000 0.449 408 W N 1.286 122.545 121.300 -0.069 0.000 2.304 408 W HA -0.186 4.484 4.660 0.018 0.000 0.315 408 W C 1.822 178.273 176.519 -0.113 0.000 1.233 408 W CA 0.894 58.166 57.345 -0.121 0.000 1.261 408 W CB -1.524 27.656 29.460 -0.465 0.000 1.150 408 W HN 0.385 nan 8.180 nan 0.000 0.494 409 L N 2.873 123.515 121.223 -0.968 0.000 1.990 409 L HA -0.084 4.266 4.340 0.018 0.000 0.213 409 L C 2.839 179.565 176.870 -0.241 0.000 1.072 409 L CA 3.231 57.569 54.840 -0.835 0.000 0.755 409 L CB -1.462 39.916 42.059 -1.135 0.000 0.889 409 L HN 0.126 nan 8.230 nan 0.000 0.432 410 G N -1.055 107.633 108.800 -0.187 0.000 2.442 410 G HA2 -0.316 3.655 3.960 0.018 0.000 0.219 410 G HA3 -0.316 3.655 3.960 0.018 0.000 0.219 410 G C 1.476 176.435 174.900 0.097 0.000 1.141 410 G CA 0.846 45.927 45.100 -0.032 0.000 0.763 410 G HN 0.486 nan 8.290 nan 0.000 0.554 411 N N 0.435 119.226 118.700 0.151 0.000 2.223 411 N HA -0.041 4.710 4.740 0.018 0.000 0.185 411 N C 2.185 177.851 175.510 0.261 0.000 1.016 411 N CA 0.767 53.998 53.050 0.300 0.000 0.863 411 N CB -0.058 38.627 38.487 0.330 0.000 0.983 411 N HN 0.368 nan 8.380 nan 0.000 0.429 412 I N 1.014 121.700 120.570 0.193 0.000 2.193 412 I HA -0.178 4.002 4.170 0.018 0.000 0.240 412 I C 2.138 178.328 176.117 0.121 0.000 1.084 412 I CA 0.715 62.104 61.300 0.148 0.000 1.365 412 I CB -0.160 37.979 38.000 0.231 0.000 1.064 412 I HN -0.012 nan 8.210 nan 0.000 0.410 413 I N 0.210 120.866 120.570 0.143 0.000 2.151 413 I HA -0.339 3.842 4.170 0.018 0.000 0.243 413 I C 2.593 178.849 176.117 0.232 0.000 1.080 413 I CA 1.379 62.789 61.300 0.183 0.000 1.339 413 I CB -0.362 37.742 38.000 0.172 0.000 1.039 413 I HN 0.258 nan 8.210 nan 0.000 0.409 414 M N -0.331 119.362 119.600 0.156 0.000 2.099 414 M HA -0.140 4.351 4.480 0.018 0.000 0.262 414 M C 1.277 177.520 176.300 -0.095 0.000 1.067 414 M CA 1.788 57.109 55.300 0.035 0.000 1.124 414 M CB -1.102 31.492 32.600 -0.010 0.000 1.353 414 M HN 0.164 nan 8.290 nan 0.000 0.410 415 Y N -0.049 120.254 120.300 0.005 0.000 2.897 415 Y HA 0.451 5.011 4.550 0.018 0.000 0.372 415 Y C 1.642 177.299 175.900 -0.404 0.000 1.034 415 Y CA -0.322 57.676 58.100 -0.170 0.000 1.627 415 Y CB -0.784 37.545 38.460 -0.218 0.000 1.474 415 Y HN 0.175 nan 8.280 nan 0.000 0.517 416 A N 0.998 123.604 122.820 -0.357 0.000 1.845 416 A HA -0.123 4.208 4.320 0.018 0.000 0.215 416 A C -0.172 177.106 177.584 -0.511 0.000 1.195 416 A CA 1.336 53.104 52.037 -0.448 0.000 0.616 416 A CB -1.492 17.179 19.000 -0.549 0.000 0.832 416 A HN 0.337 nan 8.150 nan 0.000 0.443 417 P HA -0.097 nan 4.420 nan 0.000 0.218 417 P C 0.821 177.804 177.300 -0.529 0.000 1.146 417 P CA 1.565 64.325 63.100 -0.567 0.000 0.813 417 P CB -0.653 30.690 31.700 -0.594 0.000 0.778 418 T N -2.527 111.761 114.554 -0.443 0.000 2.906 418 T HA -0.017 4.344 4.350 0.018 0.000 0.320 418 T C 1.144 175.477 174.700 -0.612 0.000 1.088 418 T CA -0.546 61.290 62.100 -0.440 0.000 1.120 418 T CB 0.334 68.754 68.868 -0.747 0.000 1.000 418 T HN -0.191 nan 8.240 nan 0.000 0.550 419 L N 2.221 123.077 121.223 -0.612 0.000 2.131 419 L HA 0.076 4.427 4.340 0.018 0.000 0.210 419 L C 2.152 178.730 176.870 -0.487 0.000 1.092 419 L CA 1.373 55.736 54.840 -0.796 0.000 0.759 419 L CB -1.016 40.449 42.059 -0.989 0.000 0.903 419 L HN 0.937 nan 8.230 nan 0.000 0.435 420 W N -2.295 118.816 121.300 -0.315 0.000 3.139 420 W HA 0.407 5.078 4.660 0.018 0.000 0.260 420 W C 1.436 177.815 176.519 -0.233 0.000 1.312 420 W CA 0.438 57.619 57.345 -0.274 0.000 1.606 420 W CB -0.822 28.515 29.460 -0.205 0.000 1.118 420 W HN 0.266 nan 8.180 nan 0.000 0.675 421 A N 1.833 124.316 122.820 -0.562 0.000 1.942 421 A HA 0.093 4.424 4.320 0.018 0.000 0.209 421 A C 2.231 179.679 177.584 -0.226 0.000 1.214 421 A CA 0.361 52.166 52.037 -0.387 0.000 0.686 421 A CB -0.357 18.255 19.000 -0.646 0.000 0.871 421 A HN 0.150 nan 8.150 nan 0.000 0.460 422 R N -0.609 119.676 120.500 -0.359 0.000 2.062 422 R HA 0.084 4.435 4.340 0.018 0.000 0.229 422 R C 2.217 178.399 176.300 -0.197 0.000 1.128 422 R CA 1.618 57.532 56.100 -0.309 0.000 0.960 422 R CB -0.363 29.593 30.300 -0.574 0.000 0.855 422 R HN 0.444 nan 8.270 nan 0.000 0.432 423 M N 0.008 119.304 119.600 -0.506 0.000 2.077 423 M HA -0.089 4.402 4.480 0.018 0.000 0.261 423 M C 2.091 178.345 176.300 -0.077 0.000 1.070 423 M CA 1.748 56.853 55.300 -0.324 0.000 1.125 423 M CB -0.070 32.244 32.600 -0.477 0.000 1.339 423 M HN 0.125 nan 8.290 nan 0.000 0.409 424 I N -1.090 119.236 120.570 -0.406 0.000 3.025 424 I HA -0.138 4.043 4.170 0.018 0.000 0.236 424 I C 2.096 178.007 176.117 -0.344 0.000 1.063 424 I CA 0.060 60.816 61.300 -0.907 0.000 1.476 424 I CB -0.504 36.872 38.000 -1.039 0.000 1.331 424 I HN 0.096 nan 8.210 nan 0.000 0.457 425 L N 0.767 121.944 121.223 -0.078 0.000 1.997 425 L HA -0.316 4.034 4.340 0.018 0.000 0.227 425 L C 2.637 179.754 176.870 0.412 0.000 1.087 425 L CA 2.344 57.328 54.840 0.239 0.000 0.797 425 L CB -0.731 41.514 42.059 0.310 0.000 0.902 425 L HN 0.234 nan 8.230 nan 0.000 0.441 426 M N -2.134 117.667 119.600 0.335 0.000 2.065 426 M HA -0.236 4.255 4.480 0.018 0.000 0.259 426 M C 2.076 178.776 176.300 0.667 0.000 1.069 426 M CA 2.357 57.934 55.300 0.463 0.000 1.110 426 M CB -0.761 31.922 32.600 0.138 0.000 1.328 426 M HN 0.331 nan 8.290 nan 0.000 0.405 427 T N -1.081 113.868 114.554 0.658 0.000 2.580 427 T HA -0.274 4.086 4.350 0.018 0.000 0.265 427 T C 1.613 176.584 174.700 0.452 0.000 1.063 427 T CA 2.159 64.648 62.100 0.648 0.000 1.170 427 T CB -0.770 68.499 68.868 0.667 0.000 0.863 427 T HN 0.515 nan 8.240 nan 0.000 0.418 428 H N 0.523 119.760 119.070 0.278 0.000 2.289 428 H HA -0.140 4.427 4.556 0.018 0.000 0.294 428 H C 1.862 177.082 175.328 -0.179 0.000 1.095 428 H CA 2.011 58.093 56.048 0.057 0.000 1.256 428 H CB -0.558 29.079 29.762 -0.208 0.000 1.359 428 H HN 0.367 nan 8.280 nan 0.000 0.487 429 F N -1.226 118.725 119.950 0.001 0.000 2.259 429 F HA 0.001 4.539 4.527 0.018 0.000 0.298 429 F C 2.040 177.757 175.800 -0.137 0.000 1.088 429 F CA 0.596 58.424 58.000 -0.286 0.000 1.358 429 F CB -0.473 38.110 39.000 -0.695 0.000 1.040 429 F HN 0.159 nan 8.300 nan 0.000 0.505 430 F N -0.737 119.328 119.950 0.192 0.000 2.325 430 F HA -0.128 4.410 4.527 0.018 0.000 0.299 430 F C 2.671 178.513 175.800 0.069 0.000 1.090 430 F CA 1.228 59.350 58.000 0.203 0.000 1.392 430 F CB -0.661 38.564 39.000 0.374 0.000 1.053 430 F HN -0.130 nan 8.300 nan 0.000 0.521 431 S N -0.055 115.729 115.700 0.140 0.000 2.371 431 S HA -0.105 4.376 4.470 0.018 0.000 0.224 431 S C 2.124 176.690 174.600 -0.057 0.000 1.029 431 S CA 0.949 59.160 58.200 0.017 0.000 0.978 431 S CB -0.238 62.949 63.200 -0.022 0.000 0.833 431 S HN 0.105 nan 8.310 nan 0.000 0.466 432 I N 1.479 121.961 120.570 -0.146 0.000 2.110 432 I HA -0.079 4.102 4.170 0.018 0.000 0.236 432 I C 2.264 178.335 176.117 -0.076 0.000 1.068 432 I CA 1.139 62.345 61.300 -0.157 0.000 1.333 432 I CB -1.660 36.185 38.000 -0.258 0.000 1.054 432 I HN 0.288 nan 8.210 nan 0.000 0.402 433 L N -0.011 121.168 121.223 -0.074 0.000 2.129 433 L HA -0.225 4.125 4.340 0.018 0.000 0.212 433 L C 2.443 179.289 176.870 -0.040 0.000 1.087 433 L CA 1.328 56.133 54.840 -0.059 0.000 0.757 433 L CB -0.816 41.165 42.059 -0.130 0.000 0.896 433 L HN 0.210 nan 8.230 nan 0.000 0.434 434 L N -0.882 120.327 121.223 -0.023 0.000 2.007 434 L HA -0.081 4.270 4.340 0.018 0.000 0.205 434 L C 2.610 179.482 176.870 0.002 0.000 1.073 434 L CA 1.799 56.648 54.840 0.015 0.000 0.744 434 L CB -0.784 41.307 42.059 0.053 0.000 0.898 434 L HN 0.153 nan 8.230 nan 0.000 0.435 435 A N -0.895 121.918 122.820 -0.012 0.000 1.940 435 A HA -0.322 4.008 4.320 0.018 0.000 0.221 435 A C 2.039 179.617 177.584 -0.010 0.000 1.190 435 A CA 2.308 54.335 52.037 -0.018 0.000 0.647 435 A CB -0.753 18.225 19.000 -0.036 0.000 0.821 435 A HN 0.732 nan 8.150 nan 0.000 0.457 436 Q N -0.882 118.913 119.800 -0.008 0.000 2.280 436 Q HA 0.095 4.446 4.340 0.018 0.000 0.202 436 Q C -0.575 175.433 176.000 0.014 0.000 0.903 436 Q CA 0.175 55.981 55.803 0.005 0.000 0.948 436 Q CB 0.279 29.023 28.738 0.011 0.000 1.058 436 Q HN 0.631 nan 8.270 nan 0.000 0.493 437 E N 0.068 120.275 120.200 0.012 0.000 2.660 437 E HA -0.250 4.111 4.350 0.018 0.000 0.260 437 E C 0.278 176.892 176.600 0.023 0.000 1.122 437 E CA 0.558 56.969 56.400 0.019 0.000 0.755 437 E CB -1.016 28.696 29.700 0.020 0.000 1.345 437 E HN 0.484 nan 8.360 nan 0.000 0.421 438 Q N -0.396 119.415 119.800 0.018 0.000 2.360 438 Q HA 0.103 4.454 4.340 0.018 0.000 0.202 438 Q C 1.893 177.903 176.000 0.017 0.000 0.915 438 Q CA -0.166 55.653 55.803 0.026 0.000 0.943 438 Q CB 0.157 28.917 28.738 0.036 0.000 1.064 438 Q HN 0.232 nan 8.270 nan 0.000 0.511 439 L N 1.236 122.460 121.223 0.002 0.000 2.211 439 L HA -0.221 4.130 4.340 0.018 0.000 0.216 439 L C 1.841 178.728 176.870 0.029 0.000 1.092 439 L CA 1.824 56.662 54.840 -0.003 0.000 0.767 439 L CB -0.417 41.663 42.059 0.034 0.000 0.894 439 L HN 0.283 nan 8.230 nan 0.000 0.437 440 E N -1.328 118.895 120.200 0.039 0.000 2.431 440 E HA -0.045 4.316 4.350 0.018 0.000 0.200 440 E C 0.711 177.340 176.600 0.048 0.000 0.995 440 E CA -0.223 56.205 56.400 0.046 0.000 0.915 440 E CB 0.402 30.129 29.700 0.045 0.000 0.930 440 E HN 0.098 nan 8.360 nan 0.000 0.496 441 K N 2.274 122.704 120.400 0.049 0.000 2.366 441 K HA 0.048 4.379 4.320 0.018 0.000 0.279 441 K C -0.482 176.153 176.600 0.058 0.000 1.098 441 K CA -0.041 56.281 56.287 0.058 0.000 1.087 441 K CB 0.207 32.746 32.500 0.065 0.000 0.901 441 K HN -0.027 nan 8.250 nan 0.000 0.463 442 A N 4.759 127.613 122.820 0.057 0.000 2.406 442 A HA 0.494 4.825 4.320 0.018 0.000 0.243 442 A C -0.499 177.112 177.584 0.045 0.000 1.082 442 A CA -0.205 51.862 52.037 0.052 0.000 0.786 442 A CB 0.165 19.199 19.000 0.058 0.000 1.029 442 A HN 0.729 nan 8.150 nan 0.000 0.495 443 L N -0.037 121.197 121.223 0.018 0.000 2.415 443 L HA 0.370 4.721 4.340 0.018 0.000 0.256 443 L C -1.307 175.550 176.870 -0.020 0.000 1.010 443 L CA -1.064 53.768 54.840 -0.013 0.000 0.826 443 L CB 2.167 44.175 42.059 -0.084 0.000 1.405 443 L HN 0.515 nan 8.230 nan 0.000 0.410 444 D N 1.724 122.114 120.400 -0.016 0.000 2.393 444 D HA 0.309 4.960 4.640 0.018 0.000 0.232 444 D C -0.411 175.848 176.300 -0.069 0.000 1.192 444 D CA 0.023 54.024 54.000 0.002 0.000 0.882 444 D CB 0.769 41.590 40.800 0.034 0.000 1.038 444 D HN 0.517 nan 8.370 nan 0.000 0.499 445 C N 2.670 121.926 119.300 -0.074 0.000 2.435 445 C HA 0.816 5.287 4.460 0.018 0.000 0.333 445 C C -0.355 174.611 174.990 -0.039 0.000 1.202 445 C CA -0.866 58.083 59.018 -0.116 0.000 1.830 445 C CB 1.098 28.735 27.740 -0.171 0.000 2.326 445 C HN 0.622 nan 8.230 nan 0.000 0.507 446 Q N 2.142 121.919 119.800 -0.037 0.000 2.345 446 Q HA 0.843 5.194 4.340 0.018 0.000 0.268 446 Q C -1.634 174.358 176.000 -0.014 0.000 1.054 446 Q CA -0.664 55.141 55.803 0.004 0.000 0.835 446 Q CB 1.786 30.523 28.738 -0.002 0.000 1.339 446 Q HN 0.662 nan 8.270 nan 0.000 0.447 447 I N 2.829 123.396 120.570 -0.005 0.000 2.447 447 I HA 0.244 4.425 4.170 0.018 0.000 0.287 447 I C -1.152 174.989 176.117 0.040 0.000 1.023 447 I CA -0.415 60.808 61.300 -0.129 0.000 1.083 447 I CB 1.144 38.838 38.000 -0.510 0.000 1.245 447 I HN 0.636 nan 8.210 nan 0.000 0.434 448 Y N 5.244 125.577 120.300 0.056 0.000 3.825 448 Y HA -0.189 4.372 4.550 0.018 0.000 0.221 448 Y C 1.539 177.412 175.900 -0.046 0.000 1.195 448 Y CA 1.152 59.285 58.100 0.055 0.000 1.699 448 Y CB -1.704 36.808 38.460 0.087 0.000 1.531 448 Y HN 0.970 nan 8.280 nan 0.000 0.640 449 G N -2.151 106.734 108.800 0.141 0.000 2.195 449 G HA2 0.054 4.025 3.960 0.018 0.000 0.246 449 G HA3 0.054 4.025 3.960 0.018 0.000 0.246 449 G C 0.323 175.262 174.900 0.066 0.000 0.984 449 G CA 0.113 45.255 45.100 0.071 0.000 0.633 449 G HN 1.529 nan 8.290 nan 0.000 0.525 450 A N -0.630 122.237 122.820 0.078 0.000 2.312 450 A HA 0.675 5.006 4.320 0.018 0.000 0.326 450 A C 0.503 177.995 177.584 -0.153 0.000 1.172 450 A CA 0.286 52.281 52.037 -0.070 0.000 0.821 450 A CB 1.212 20.173 19.000 -0.065 0.000 1.166 450 A HN 1.629 nan 8.150 nan 0.000 0.493 451 C N 3.372 122.510 119.300 -0.270 0.000 2.265 451 C HA 0.754 5.225 4.460 0.018 0.000 0.332 451 C C -0.937 173.818 174.990 -0.391 0.000 1.248 451 C CA -0.583 58.336 59.018 -0.165 0.000 1.727 451 C CB -1.855 25.888 27.740 0.004 0.000 2.348 451 C HN 0.645 nan 8.230 nan 0.000 0.519 452 Y N 2.931 123.095 120.300 -0.226 0.000 2.528 452 Y HA 0.534 5.095 4.550 0.018 0.000 0.335 452 Y C 0.603 176.416 175.900 -0.145 0.000 1.093 452 Y CA -0.382 57.549 58.100 -0.282 0.000 1.134 452 Y CB 1.761 39.974 38.460 -0.411 0.000 1.253 452 Y HN 0.581 nan 8.280 nan 0.000 0.478 453 S N 3.206 118.923 115.700 0.029 0.000 2.474 453 S HA 0.759 5.240 4.470 0.018 0.000 0.321 453 S C -1.065 173.591 174.600 0.093 0.000 1.080 453 S CA -0.405 57.830 58.200 0.059 0.000 1.106 453 S CB -0.460 62.773 63.200 0.054 0.000 0.984 453 S HN 0.509 nan 8.310 nan 0.000 0.464 454 I N 2.950 123.565 120.570 0.075 0.000 2.828 454 I HA 0.513 4.694 4.170 0.018 0.000 0.302 454 I C -0.425 175.724 176.117 0.052 0.000 1.101 454 I CA -0.987 60.364 61.300 0.085 0.000 1.031 454 I CB 2.311 40.375 38.000 0.107 0.000 1.231 454 I HN 0.436 nan 8.210 nan 0.000 0.427 455 E N 4.832 125.070 120.200 0.063 0.000 2.175 455 E HA 0.255 4.616 4.350 0.018 0.000 0.278 455 E C -1.828 174.820 176.600 0.079 0.000 0.969 455 E CA -1.726 54.710 56.400 0.060 0.000 0.796 455 E CB 1.649 31.385 29.700 0.060 0.000 1.104 455 E HN 0.359 nan 8.360 nan 0.000 0.395 456 P HA -0.153 nan 4.420 nan 0.000 0.223 456 P C 0.990 178.431 177.300 0.236 0.000 1.144 456 P CA 1.030 64.214 63.100 0.139 0.000 0.783 456 P CB 0.279 31.996 31.700 0.029 0.000 0.771 457 L N -0.411 120.914 121.223 0.171 0.000 2.395 457 L HA -0.020 4.331 4.340 0.018 0.000 0.218 457 L C 1.578 178.537 176.870 0.148 0.000 1.130 457 L CA 0.964 55.923 54.840 0.199 0.000 0.826 457 L CB -0.616 41.524 42.059 0.135 0.000 0.941 457 L HN -0.129 nan 8.230 nan 0.000 0.451 458 D N -0.395 120.074 120.400 0.114 0.000 2.328 458 D HA -0.003 4.648 4.640 0.018 0.000 0.226 458 D C 1.918 178.262 176.300 0.074 0.000 1.066 458 D CA 0.229 54.268 54.000 0.064 0.000 0.861 458 D CB 0.552 41.373 40.800 0.036 0.000 0.912 458 D HN 0.138 nan 8.370 nan 0.000 0.521 459 L N 0.808 122.120 121.223 0.148 0.000 2.131 459 L HA -0.041 4.310 4.340 0.018 0.000 0.210 459 L C -0.721 176.230 176.870 0.135 0.000 1.092 459 L CA 1.630 56.571 54.840 0.168 0.000 0.759 459 L CB -1.154 41.077 42.059 0.286 0.000 0.903 459 L HN 0.016 nan 8.230 nan 0.000 0.435 460 P HA -0.133 nan 4.420 nan 0.000 0.217 460 P C 1.370 178.707 177.300 0.063 0.000 1.151 460 P CA 0.994 64.108 63.100 0.024 0.000 0.828 460 P CB 0.168 31.736 31.700 -0.220 0.000 0.788 461 Q N -0.635 119.150 119.800 -0.025 0.000 1.990 461 Q HA -0.086 4.265 4.340 0.018 0.000 0.200 461 Q C 2.171 178.136 176.000 -0.059 0.000 0.980 461 Q CA 1.318 57.087 55.803 -0.057 0.000 0.832 461 Q CB -1.211 27.474 28.738 -0.088 0.000 0.897 461 Q HN 0.202 nan 8.270 nan 0.000 0.427 462 I N 0.506 121.028 120.570 -0.080 0.000 2.068 462 I HA -0.359 3.821 4.170 0.018 0.000 0.238 462 I C 2.205 178.280 176.117 -0.069 0.000 1.046 462 I CA 1.539 62.747 61.300 -0.154 0.000 1.306 462 I CB -0.606 37.320 38.000 -0.123 0.000 1.023 462 I HN 0.193 nan 8.210 nan 0.000 0.399 463 I N 0.351 120.959 120.570 0.064 0.000 2.091 463 I HA -0.362 3.819 4.170 0.018 0.000 0.239 463 I C 2.716 178.849 176.117 0.027 0.000 1.061 463 I CA 1.818 63.210 61.300 0.153 0.000 1.317 463 I CB -0.694 37.425 38.000 0.198 0.000 1.031 463 I HN 0.378 nan 8.210 nan 0.000 0.401 464 E N 0.974 121.193 120.200 0.032 0.000 2.114 464 E HA -0.283 4.078 4.350 0.018 0.000 0.199 464 E C 2.409 178.948 176.600 -0.102 0.000 1.008 464 E CA 1.452 57.810 56.400 -0.068 0.000 0.810 464 E CB 0.055 29.846 29.700 0.150 0.000 0.739 464 E HN 0.323 nan 8.360 nan 0.000 0.456 465 R N -0.063 120.373 120.500 -0.106 0.000 2.066 465 R HA -0.047 4.304 4.340 0.018 0.000 0.232 465 R C 2.462 178.642 176.300 -0.200 0.000 1.131 465 R CA 0.837 56.849 56.100 -0.147 0.000 0.955 465 R CB -0.466 29.725 30.300 -0.182 0.000 0.851 465 R HN 0.316 nan 8.270 nan 0.000 0.432 466 L N -0.002 121.055 121.223 -0.277 0.000 2.610 466 L HA -0.030 4.321 4.340 0.018 0.000 0.232 466 L C 1.269 177.670 176.870 -0.781 0.000 1.149 466 L CA 0.661 55.207 54.840 -0.490 0.000 0.872 466 L CB -0.198 41.540 42.059 -0.535 0.000 0.992 466 L HN 0.272 nan 8.230 nan 0.000 0.447 467 H N -1.201 117.752 119.070 -0.195 0.000 3.412 467 H HA 0.265 4.832 4.556 0.018 0.000 0.233 467 H C 0.911 176.099 175.328 -0.233 0.000 0.953 467 H CA 0.674 56.589 56.048 -0.223 0.000 1.049 467 H CB 1.123 30.716 29.762 -0.282 0.000 1.406 467 H HN 0.157 nan 8.280 nan 0.000 0.557 468 G N 1.531 110.246 108.800 -0.140 0.000 2.692 468 G HA2 -0.203 3.768 3.960 0.018 0.000 0.686 468 G HA3 -0.203 3.768 3.960 0.018 0.000 0.686 468 G C 0.414 175.162 174.900 -0.254 0.000 1.243 468 G CA -0.164 44.848 45.100 -0.146 0.000 0.782 468 G HN 0.073 nan 8.290 nan 0.000 0.625 469 L N 1.491 122.642 121.223 -0.120 0.000 2.197 469 L HA -0.113 4.237 4.340 0.018 0.000 0.215 469 L C 3.100 179.903 176.870 -0.112 0.000 1.095 469 L CA 2.741 57.578 54.840 -0.004 0.000 0.764 469 L CB -0.842 41.329 42.059 0.186 0.000 0.897 469 L HN 0.943 nan 8.230 nan 0.000 0.436 470 S N -0.808 114.807 115.700 -0.141 0.000 2.407 470 S HA -0.292 4.189 4.470 0.018 0.000 0.235 470 S C 2.133 176.594 174.600 -0.231 0.000 1.036 470 S CA 1.336 59.446 58.200 -0.150 0.000 1.013 470 S CB -0.164 62.951 63.200 -0.142 0.000 0.820 470 S HN 0.523 nan 8.310 nan 0.000 0.476 471 A N -0.220 122.369 122.820 -0.384 0.000 2.066 471 A HA 0.158 4.489 4.320 0.018 0.000 0.218 471 A C 1.473 178.881 177.584 -0.293 0.000 1.157 471 A CA 0.853 52.617 52.037 -0.456 0.000 0.670 471 A CB -0.616 18.003 19.000 -0.636 0.000 0.804 471 A HN 0.599 nan 8.150 nan 0.000 0.453 472 F N 0.318 120.251 119.950 -0.028 0.000 2.811 472 F HA 0.089 4.626 4.527 0.018 0.000 0.301 472 F C 2.039 177.870 175.800 0.051 0.000 1.151 472 F CA 1.144 59.168 58.000 0.039 0.000 1.412 472 F CB -0.387 38.693 39.000 0.132 0.000 1.113 472 F HN 0.347 nan 8.300 nan 0.000 0.579 473 T N -4.457 110.174 114.554 0.129 0.000 3.080 473 T HA 0.253 4.614 4.350 0.018 0.000 0.280 473 T C 0.452 175.154 174.700 0.003 0.000 0.926 473 T CA -0.153 62.015 62.100 0.113 0.000 0.883 473 T CB -0.448 68.486 68.868 0.110 0.000 1.194 473 T HN -0.082 nan 8.240 nan 0.000 0.541 474 L N 3.593 124.721 121.223 -0.157 0.000 2.640 474 L HA 0.102 4.453 4.340 0.018 0.000 0.280 474 L C 1.373 178.051 176.870 -0.319 0.000 1.229 474 L CA 0.815 55.426 54.840 -0.382 0.000 0.919 474 L CB 0.244 41.979 42.059 -0.540 0.000 1.168 474 L HN 0.673 nan 8.230 nan 0.000 0.496 475 H N -1.446 117.434 119.070 -0.317 0.000 3.680 475 H HA 0.096 4.663 4.556 0.018 0.000 0.260 475 H C 0.559 175.761 175.328 -0.210 0.000 1.183 475 H CA -0.072 55.863 56.048 -0.188 0.000 1.159 475 H CB 0.314 30.058 29.762 -0.029 0.000 1.567 475 H HN 0.376 nan 8.280 nan 0.000 0.648 476 S N 1.295 116.800 115.700 -0.325 0.000 2.835 476 S HA 0.255 4.736 4.470 0.018 0.000 0.194 476 S C -0.901 173.632 174.600 -0.111 0.000 1.364 476 S CA -0.636 57.512 58.200 -0.087 0.000 1.167 476 S CB -1.106 62.069 63.200 -0.042 0.000 1.223 476 S HN 0.332 nan 8.310 nan 0.000 0.512 477 Y N 2.507 122.847 120.300 0.067 0.000 2.497 477 Y HA 0.148 4.709 4.550 0.018 0.000 0.334 477 Y C 1.435 177.383 175.900 0.080 0.000 1.199 477 Y CA -0.013 58.135 58.100 0.079 0.000 1.425 477 Y CB 0.496 38.991 38.460 0.058 0.000 1.291 477 Y HN 0.527 nan 8.280 nan 0.000 0.562 478 S N 3.131 118.981 115.700 0.250 0.000 2.593 478 S HA 0.165 4.646 4.470 0.018 0.000 0.269 478 S C -1.958 172.725 174.600 0.139 0.000 1.334 478 S CA -1.132 57.161 58.200 0.155 0.000 1.015 478 S CB 1.373 64.647 63.200 0.124 0.000 0.912 478 S HN 0.440 nan 8.310 nan 0.000 0.541 479 P HA -0.035 nan 4.420 nan 0.000 0.210 479 P C 1.850 179.192 177.300 0.069 0.000 1.185 479 P CA 1.812 64.957 63.100 0.075 0.000 0.924 479 P CB -0.602 31.133 31.700 0.057 0.000 0.786 480 G N -0.392 108.444 108.800 0.060 0.000 2.469 480 G HA2 -0.313 3.658 3.960 0.018 0.000 0.219 480 G HA3 -0.313 3.658 3.960 0.018 0.000 0.219 480 G C 1.657 176.591 174.900 0.057 0.000 1.150 480 G CA 1.030 46.160 45.100 0.050 0.000 0.763 480 G HN 0.257 nan 8.290 nan 0.000 0.561 481 E N 0.581 120.830 120.200 0.083 0.000 2.153 481 E HA -0.040 4.321 4.350 0.018 0.000 0.194 481 E C 2.407 179.057 176.600 0.084 0.000 0.988 481 E CA 0.635 57.097 56.400 0.103 0.000 0.811 481 E CB -0.331 29.472 29.700 0.172 0.000 0.746 481 E HN 0.532 nan 8.360 nan 0.000 0.466 482 I N 0.217 120.834 120.570 0.079 0.000 2.500 482 I HA -0.181 4.000 4.170 0.018 0.000 0.252 482 I C 1.832 177.970 176.117 0.034 0.000 1.142 482 I CA 0.808 62.137 61.300 0.048 0.000 1.451 482 I CB -0.389 37.647 38.000 0.061 0.000 1.093 482 I HN 0.197 nan 8.210 nan 0.000 0.430 483 N N 0.816 119.538 118.700 0.038 0.000 2.142 483 N HA -0.215 4.536 4.740 0.018 0.000 0.186 483 N C 2.010 177.529 175.510 0.014 0.000 1.023 483 N CA 0.823 53.890 53.050 0.027 0.000 0.852 483 N CB -0.123 38.381 38.487 0.028 0.000 0.998 483 N HN 0.269 nan 8.380 nan 0.000 0.424 484 R N 1.375 121.881 120.500 0.011 0.000 2.083 484 R HA -0.117 4.233 4.340 0.018 0.000 0.237 484 R C 2.041 178.319 176.300 -0.036 0.000 1.137 484 R CA 1.207 57.299 56.100 -0.013 0.000 0.951 484 R CB -0.284 30.007 30.300 -0.014 0.000 0.851 484 R HN 0.011 nan 8.270 nan 0.000 0.434 485 V N 0.979 120.878 119.914 -0.023 0.000 2.223 485 V HA -0.232 3.899 4.120 0.018 0.000 0.244 485 V C 2.516 178.596 176.094 -0.023 0.000 1.045 485 V CA 2.001 64.276 62.300 -0.041 0.000 1.000 485 V CB -0.950 30.876 31.823 0.006 0.000 0.635 485 V HN 0.591 nan 8.190 nan 0.000 0.445 486 A N -0.134 122.688 122.820 0.003 0.000 1.873 486 A HA -0.310 4.021 4.320 0.018 0.000 0.218 486 A C 2.596 180.191 177.584 0.017 0.000 1.193 486 A CA 2.814 54.863 52.037 0.021 0.000 0.629 486 A CB -1.159 17.859 19.000 0.030 0.000 0.826 486 A HN 0.561 nan 8.150 nan 0.000 0.447 487 S N -0.952 114.754 115.700 0.011 0.000 2.368 487 S HA -0.297 4.184 4.470 0.018 0.000 0.226 487 S C 2.119 176.721 174.600 0.003 0.000 1.044 487 S CA 2.073 60.279 58.200 0.011 0.000 1.062 487 S CB -1.363 61.842 63.200 0.007 0.000 0.931 487 S HN 0.942 nan 8.310 nan 0.000 0.440 488 C N 1.928 121.214 119.300 -0.022 0.000 2.359 488 C HA -0.138 4.333 4.460 0.018 0.000 0.277 488 C C 2.621 177.597 174.990 -0.022 0.000 1.192 488 C CA 1.616 60.608 59.018 -0.042 0.000 1.759 488 C CB -1.882 25.795 27.740 -0.105 0.000 2.038 488 C HN 0.739 nan 8.230 nan 0.000 0.448 489 L N 0.362 121.576 121.223 -0.015 0.000 2.034 489 L HA -0.221 4.130 4.340 0.018 0.000 0.217 489 L C 3.114 179.991 176.870 0.011 0.000 1.077 489 L CA 2.031 56.880 54.840 0.016 0.000 0.769 489 L CB -1.086 41.011 42.059 0.063 0.000 0.890 489 L HN 0.432 nan 8.230 nan 0.000 0.435 490 R N 0.600 121.113 120.500 0.023 0.000 2.094 490 R HA -0.200 4.151 4.340 0.018 0.000 0.239 490 R C 2.249 178.572 176.300 0.039 0.000 1.137 490 R CA 1.691 57.811 56.100 0.032 0.000 0.943 490 R CB -0.553 29.774 30.300 0.044 0.000 0.850 490 R HN 0.374 nan 8.270 nan 0.000 0.433 491 K N 0.659 121.089 120.400 0.051 0.000 2.015 491 K HA -0.156 4.175 4.320 0.018 0.000 0.216 491 K C 2.056 178.730 176.600 0.123 0.000 1.052 491 K CA 1.672 58.017 56.287 0.096 0.000 0.937 491 K CB -0.277 32.261 32.500 0.063 0.000 0.719 491 K HN 0.176 nan 8.250 nan 0.000 0.446 492 L N -0.057 121.177 121.223 0.018 0.000 2.552 492 L HA 0.049 4.399 4.340 0.018 0.000 0.227 492 L C 0.957 177.635 176.870 -0.319 0.000 1.146 492 L CA 0.535 55.358 54.840 -0.028 0.000 0.858 492 L CB -0.268 41.787 42.059 -0.006 0.000 0.969 492 L HN 0.653 nan 8.230 nan 0.000 0.451 493 G N 0.875 109.405 108.800 -0.451 0.000 2.289 493 G HA2 -0.223 3.748 3.960 0.018 0.000 0.280 493 G HA3 -0.223 3.748 3.960 0.018 0.000 0.280 493 G C -0.150 174.638 174.900 -0.187 0.000 1.089 493 G CA -0.067 44.693 45.100 -0.567 0.000 0.939 493 G HN 0.106 nan 8.290 nan 0.000 0.499 494 V N 2.619 122.507 119.914 -0.043 0.000 2.294 494 V HA 0.354 4.485 4.120 0.018 0.000 0.272 494 V C -1.073 175.137 176.094 0.193 0.000 1.027 494 V CA -1.513 60.860 62.300 0.121 0.000 0.823 494 V CB 1.226 33.144 31.823 0.159 0.000 1.030 494 V HN 0.371 nan 8.190 nan 0.000 0.457 495 P HA -0.087 nan 4.420 nan 0.000 0.270 495 P C -2.588 174.810 177.300 0.163 0.000 1.167 495 P CA -0.479 62.633 63.100 0.021 0.000 0.759 495 P CB -0.404 31.156 31.700 -0.234 0.000 0.777 496 P HA 0.010 nan 4.420 nan 0.000 0.266 496 P C 1.370 178.843 177.300 0.288 0.000 1.193 496 P CA 0.163 63.360 63.100 0.162 0.000 0.770 496 P CB 0.179 31.933 31.700 0.089 0.000 0.836 497 L N 1.454 122.850 121.223 0.289 0.000 2.081 497 L HA -0.246 4.105 4.340 0.018 0.000 0.212 497 L C 2.650 179.673 176.870 0.255 0.000 1.080 497 L CA 1.587 56.623 54.840 0.327 0.000 0.754 497 L CB -0.765 41.383 42.059 0.149 0.000 0.893 497 L HN 0.521 nan 8.230 nan 0.000 0.433 498 R N 0.443 121.015 120.500 0.120 0.000 2.115 498 R HA -0.224 4.127 4.340 0.018 0.000 0.239 498 R C 2.096 178.325 176.300 -0.119 0.000 1.133 498 R CA 2.592 58.683 56.100 -0.016 0.000 0.935 498 R CB -0.783 29.529 30.300 0.021 0.000 0.853 498 R HN 0.295 nan 8.270 nan 0.000 0.433 499 T N -0.248 114.323 114.554 0.027 0.000 2.788 499 T HA -0.158 4.203 4.350 0.018 0.000 0.268 499 T C 1.371 176.053 174.700 -0.030 0.000 1.044 499 T CA 1.758 63.882 62.100 0.040 0.000 1.139 499 T CB -0.333 68.448 68.868 -0.146 0.000 0.867 499 T HN 0.512 nan 8.240 nan 0.000 0.454 500 W N 1.324 122.691 121.300 0.112 0.000 2.467 500 W HA 0.138 4.808 4.660 0.018 0.000 0.275 500 W C 2.680 179.326 176.519 0.212 0.000 1.239 500 W CA 0.067 57.517 57.345 0.175 0.000 1.266 500 W CB -0.141 29.444 29.460 0.208 0.000 1.112 500 W HN 0.103 nan 8.180 nan 0.000 0.576 501 R N -0.172 120.528 120.500 0.333 0.000 2.070 501 R HA -0.183 4.168 4.340 0.018 0.000 0.233 501 R C 2.178 178.502 176.300 0.041 0.000 1.137 501 R CA 1.951 58.185 56.100 0.225 0.000 0.945 501 R CB -0.736 29.627 30.300 0.106 0.000 0.845 501 R HN 0.178 nan 8.270 nan 0.000 0.430 502 H N 0.651 119.765 119.070 0.074 0.000 2.296 502 H HA -0.202 4.365 4.556 0.018 0.000 0.291 502 H C 2.207 177.515 175.328 -0.034 0.000 1.074 502 H CA 2.248 58.293 56.048 -0.005 0.000 1.176 502 H CB -0.697 29.049 29.762 -0.026 0.000 1.357 502 H HN 0.260 nan 8.280 nan 0.000 0.520 503 R N 0.495 121.074 120.500 0.131 0.000 2.159 503 R HA -0.229 4.122 4.340 0.018 0.000 0.252 503 R C 2.554 178.847 176.300 -0.013 0.000 1.144 503 R CA 1.632 57.760 56.100 0.046 0.000 0.961 503 R CB -0.654 29.683 30.300 0.061 0.000 0.877 503 R HN 0.372 nan 8.270 nan 0.000 0.444 504 A N 1.334 124.152 122.820 -0.003 0.000 1.908 504 A HA -0.191 4.140 4.320 0.018 0.000 0.218 504 A C 2.078 179.400 177.584 -0.437 0.000 1.181 504 A CA 1.501 53.372 52.037 -0.276 0.000 0.627 504 A CB -0.449 18.374 19.000 -0.295 0.000 0.818 504 A HN 0.303 nan 8.150 nan 0.000 0.445 505 R N -0.635 119.701 120.500 -0.273 0.000 2.241 505 R HA -0.049 4.302 4.340 0.018 0.000 0.224 505 R C 2.296 178.481 176.300 -0.191 0.000 1.101 505 R CA 1.119 57.080 56.100 -0.232 0.000 0.995 505 R CB -0.298 29.925 30.300 -0.129 0.000 0.870 505 R HN 0.503 nan 8.270 nan 0.000 0.463 506 S N -0.091 115.507 115.700 -0.169 0.000 2.406 506 S HA -0.020 4.460 4.470 0.018 0.000 0.224 506 S C 1.872 176.376 174.600 -0.160 0.000 1.030 506 S CA 0.544 58.665 58.200 -0.131 0.000 0.958 506 S CB 0.200 63.344 63.200 -0.092 0.000 0.811 506 S HN 0.091 nan 8.310 nan 0.000 0.489 507 V N 2.503 122.271 119.914 -0.244 0.000 2.302 507 V HA -0.039 4.091 4.120 0.018 0.000 0.243 507 V C 2.536 178.463 176.094 -0.277 0.000 1.036 507 V CA 1.848 63.999 62.300 -0.248 0.000 1.020 507 V CB -0.861 30.757 31.823 -0.342 0.000 0.657 507 V HN 0.451 nan 8.190 nan 0.000 0.453 508 R N 0.927 121.152 120.500 -0.459 0.000 2.112 508 R HA -0.282 4.069 4.340 0.018 0.000 0.242 508 R C 2.279 178.484 176.300 -0.158 0.000 1.137 508 R CA 2.272 58.190 56.100 -0.304 0.000 0.944 508 R CB -0.707 29.407 30.300 -0.310 0.000 0.857 508 R HN 0.451 nan 8.270 nan 0.000 0.435 509 A N 1.442 124.168 122.820 -0.157 0.000 1.863 509 A HA -0.280 4.051 4.320 0.018 0.000 0.218 509 A C 2.109 179.652 177.584 -0.068 0.000 1.233 509 A CA 2.348 54.326 52.037 -0.099 0.000 0.655 509 A CB -0.739 18.205 19.000 -0.094 0.000 0.839 509 A HN 0.524 nan 8.150 nan 0.000 0.454 510 K N -0.495 119.865 120.400 -0.066 0.000 2.063 510 K HA -0.119 4.211 4.320 0.018 0.000 0.208 510 K C 2.000 178.596 176.600 -0.006 0.000 1.048 510 K CA 1.542 57.809 56.287 -0.033 0.000 0.928 510 K CB -0.530 31.952 32.500 -0.030 0.000 0.713 510 K HN 0.491 nan 8.250 nan 0.000 0.442 511 L N 1.106 122.330 121.223 0.002 0.000 2.013 511 L HA -0.238 4.113 4.340 0.018 0.000 0.212 511 L C 2.485 179.377 176.870 0.037 0.000 1.073 511 L CA 1.245 56.118 54.840 0.055 0.000 0.753 511 L CB -0.548 41.568 42.059 0.095 0.000 0.890 511 L HN 0.197 nan 8.230 nan 0.000 0.432 512 L N -0.865 120.361 121.223 0.005 0.000 2.013 512 L HA -0.269 4.082 4.340 0.018 0.000 0.212 512 L C 2.711 179.582 176.870 0.002 0.000 1.073 512 L CA 1.413 56.251 54.840 -0.002 0.000 0.753 512 L CB -0.618 41.425 42.059 -0.027 0.000 0.890 512 L HN 0.311 nan 8.230 nan 0.000 0.432 513 S N -0.193 115.506 115.700 -0.003 0.000 2.456 513 S HA -0.337 4.143 4.470 0.018 0.000 0.232 513 S C 1.731 176.337 174.600 0.010 0.000 1.046 513 S CA 1.666 59.866 58.200 -0.001 0.000 1.175 513 S CB -0.777 62.422 63.200 -0.003 0.000 1.129 513 S HN 0.452 nan 8.310 nan 0.000 0.420 514 Q N 1.298 121.109 119.800 0.019 0.000 2.268 514 Q HA -0.107 4.243 4.340 0.018 0.000 0.213 514 Q C 1.524 177.542 176.000 0.030 0.000 0.995 514 Q CA 0.986 56.805 55.803 0.027 0.000 0.901 514 Q CB -1.029 27.733 28.738 0.040 0.000 0.921 514 Q HN 0.703 nan 8.270 nan 0.000 0.421 515 G N -0.104 108.715 108.800 0.031 0.000 2.692 515 G HA2 -0.136 3.835 3.960 0.018 0.000 0.248 515 G HA3 -0.136 3.835 3.960 0.018 0.000 0.248 515 G C 0.403 175.328 174.900 0.042 0.000 1.340 515 G CA 0.126 45.245 45.100 0.032 0.000 0.896 515 G HN 0.989 nan 8.290 nan 0.000 0.570 516 G N -1.351 107.472 108.800 0.039 0.000 2.601 516 G HA2 -0.142 3.829 3.960 0.018 0.000 0.261 516 G HA3 -0.142 3.829 3.960 0.018 0.000 0.261 516 G C 1.173 176.106 174.900 0.055 0.000 1.289 516 G CA 1.197 46.322 45.100 0.042 0.000 0.920 516 G HN 1.489 nan 8.290 nan 0.000 0.571 517 R N -0.211 120.322 120.500 0.057 0.000 2.133 517 R HA -0.221 4.130 4.340 0.018 0.000 0.245 517 R C 3.202 179.561 176.300 0.098 0.000 1.137 517 R CA 2.672 58.813 56.100 0.068 0.000 0.947 517 R CB -1.098 29.241 30.300 0.066 0.000 0.865 517 R HN 1.013 nan 8.270 nan 0.000 0.437 518 A N 1.400 124.285 122.820 0.108 0.000 1.917 518 A HA -0.188 4.142 4.320 0.018 0.000 0.219 518 A C 2.481 180.143 177.584 0.129 0.000 1.182 518 A CA 2.048 54.173 52.037 0.146 0.000 0.633 518 A CB -0.679 18.398 19.000 0.127 0.000 0.819 518 A HN 0.460 nan 8.150 nan 0.000 0.448 519 A N -1.066 121.807 122.820 0.088 0.000 1.865 519 A HA -0.159 4.172 4.320 0.018 0.000 0.217 519 A C 2.308 179.936 177.584 0.074 0.000 1.191 519 A CA 2.499 54.575 52.037 0.064 0.000 0.623 519 A CB -1.537 17.489 19.000 0.044 0.000 0.826 519 A HN 0.446 nan 8.150 nan 0.000 0.444 520 T N -0.664 113.949 114.554 0.099 0.000 2.721 520 T HA -0.246 4.115 4.350 0.018 0.000 0.268 520 T C 1.865 176.659 174.700 0.156 0.000 1.038 520 T CA 1.575 63.775 62.100 0.166 0.000 1.145 520 T CB -0.823 68.130 68.868 0.141 0.000 0.858 520 T HN 0.592 nan 8.240 nan 0.000 0.459 521 C N 1.111 120.479 119.300 0.114 0.000 2.413 521 C HA -0.024 4.447 4.460 0.018 0.000 0.278 521 C C 3.124 178.145 174.990 0.051 0.000 1.224 521 C CA 0.731 59.788 59.018 0.064 0.000 1.732 521 C CB -1.517 26.336 27.740 0.189 0.000 2.050 521 C HN 0.734 nan 8.230 nan 0.000 0.463 522 G N 0.043 108.910 108.800 0.112 0.000 2.440 522 G HA2 -0.214 3.757 3.960 0.018 0.000 0.218 522 G HA3 -0.214 3.757 3.960 0.018 0.000 0.218 522 G C 1.737 176.663 174.900 0.044 0.000 1.154 522 G CA 0.694 45.873 45.100 0.131 0.000 0.767 522 G HN 0.610 nan 8.290 nan 0.000 0.552 523 R N -0.666 119.810 120.500 -0.041 0.000 2.096 523 R HA -0.114 4.237 4.340 0.018 0.000 0.229 523 R C 2.398 178.503 176.300 -0.325 0.000 1.134 523 R CA 1.871 57.850 56.100 -0.202 0.000 0.917 523 R CB -0.775 29.348 30.300 -0.294 0.000 0.832 523 R HN 0.478 nan 8.270 nan 0.000 0.430 524 Y N 1.028 121.155 120.300 -0.288 0.000 2.130 524 Y HA -0.095 4.466 4.550 0.018 0.000 0.287 524 Y C 2.408 178.003 175.900 -0.509 0.000 1.124 524 Y CA 1.052 58.803 58.100 -0.580 0.000 1.118 524 Y CB -0.476 37.350 38.460 -1.058 0.000 0.994 524 Y HN -0.027 nan 8.280 nan 0.000 0.497 525 L N -1.690 119.361 121.223 -0.288 0.000 2.265 525 L HA -0.177 4.174 4.340 0.018 0.000 0.215 525 L C 0.728 177.270 176.870 -0.546 0.000 1.117 525 L CA 1.289 55.887 54.840 -0.404 0.000 0.782 525 L CB -0.344 41.308 42.059 -0.678 0.000 0.914 525 L HN 0.225 nan 8.230 nan 0.000 0.441 526 F N -2.125 117.766 119.950 -0.098 0.000 2.772 526 F HA 0.170 4.708 4.527 0.018 0.000 0.316 526 F C 1.233 176.747 175.800 -0.477 0.000 1.114 526 F CA -0.618 57.125 58.000 -0.428 0.000 1.191 526 F CB -0.390 38.323 39.000 -0.478 0.000 1.065 526 F HN -0.097 nan 8.300 nan 0.000 0.534 527 N N 1.108 119.787 118.700 -0.035 0.000 2.648 527 N HA -0.136 4.615 4.740 0.018 0.000 0.210 527 N C 1.045 176.632 175.510 0.127 0.000 1.464 527 N CA 0.848 53.891 53.050 -0.012 0.000 0.890 527 N CB -0.233 38.240 38.487 -0.024 0.000 1.179 527 N HN 0.552 nan 8.380 nan 0.000 0.476 528 W N -3.585 117.764 121.300 0.082 0.000 2.974 528 W HA 0.450 5.121 4.660 0.018 0.000 0.250 528 W C 0.967 177.539 176.519 0.088 0.000 1.074 528 W CA 0.199 57.596 57.345 0.086 0.000 1.410 528 W CB -0.500 29.019 29.460 0.098 0.000 0.846 528 W HN 0.048 nan 8.180 nan 0.000 0.680 529 A N 2.226 124.790 122.820 -0.427 0.000 2.066 529 A HA 0.148 4.479 4.320 0.018 0.000 0.218 529 A C 1.253 178.754 177.584 -0.139 0.000 1.157 529 A CA 1.594 53.381 52.037 -0.415 0.000 0.670 529 A CB -0.999 17.507 19.000 -0.823 0.000 0.804 529 A HN 0.159 nan 8.150 nan 0.000 0.453 530 V N -2.744 117.104 119.914 -0.110 0.000 2.973 530 V HA 0.449 4.580 4.120 0.018 0.000 0.314 530 V C 1.171 177.257 176.094 -0.014 0.000 1.066 530 V CA -0.420 61.844 62.300 -0.061 0.000 1.021 530 V CB 1.238 33.014 31.823 -0.078 0.000 1.076 530 V HN 0.559 nan 8.190 nan 0.000 0.462 531 R N 1.119 121.610 120.500 -0.016 0.000 2.048 531 R HA 0.090 4.441 4.340 0.018 0.000 0.224 531 R C 0.772 177.064 176.300 -0.014 0.000 1.163 531 R CA 0.996 57.092 56.100 -0.007 0.000 0.956 531 R CB -1.200 29.095 30.300 -0.008 0.000 0.849 531 R HN 0.663 nan 8.270 nan 0.000 0.435 532 T N 3.361 117.903 114.554 -0.021 0.000 3.182 532 T HA 0.143 4.504 4.350 0.018 0.000 0.274 532 T C -0.022 174.660 174.700 -0.029 0.000 0.997 532 T CA -0.141 61.944 62.100 -0.024 0.000 1.082 532 T CB 0.404 69.256 68.868 -0.026 0.000 1.005 532 T HN 0.065 nan 8.240 nan 0.000 0.688 533 K N 1.787 122.174 120.400 -0.021 0.000 2.156 533 K HA 0.349 4.680 4.320 0.018 0.000 0.242 533 K C 0.037 176.615 176.600 -0.037 0.000 1.033 533 K CA -0.699 55.575 56.287 -0.021 0.000 0.878 533 K CB 0.434 32.936 32.500 0.003 0.000 1.057 533 K HN 0.388 nan 8.250 nan 0.000 0.505 534 L N 0.319 121.509 121.223 -0.054 0.000 2.362 534 L HA 0.313 4.664 4.340 0.018 0.000 0.271 534 L C -0.563 176.268 176.870 -0.065 0.000 1.002 534 L CA -0.413 54.382 54.840 -0.074 0.000 0.818 534 L CB 1.485 43.469 42.059 -0.125 0.000 1.298 534 L HN 0.246 nan 8.230 nan 0.000 0.420 535 K N 5.300 125.672 120.400 -0.047 0.000 2.382 535 K HA 0.249 4.580 4.320 0.018 0.000 0.286 535 K C -0.971 175.604 176.600 -0.040 0.000 1.062 535 K CA 0.261 56.535 56.287 -0.022 0.000 1.000 535 K CB -0.059 32.435 32.500 -0.008 0.000 0.954 535 K HN 0.609 nan 8.250 nan 0.000 0.470 536 L N 3.518 124.734 121.223 -0.012 0.000 2.264 536 L HA 0.245 4.596 4.340 0.018 0.000 0.289 536 L C 0.848 177.806 176.870 0.146 0.000 1.044 536 L CA -0.506 54.339 54.840 0.008 0.000 0.807 536 L CB 1.237 43.315 42.059 0.031 0.000 1.192 536 L HN 0.622 nan 8.230 nan 0.000 0.425 537 T N 0.529 115.197 114.554 0.190 0.000 2.950 537 T HA 0.589 4.950 4.350 0.018 0.000 0.288 537 T C -2.609 172.220 174.700 0.215 0.000 1.035 537 T CA -2.421 59.780 62.100 0.169 0.000 1.028 537 T CB 1.578 70.510 68.868 0.106 0.000 1.109 537 T HN 0.174 nan 8.240 nan 0.000 0.514 538 P HA 0.183 nan 4.420 nan 0.000 0.264 538 P C -0.641 176.680 177.300 0.034 0.000 1.179 538 P CA 0.029 63.172 63.100 0.073 0.000 0.763 538 P CB 0.197 31.922 31.700 0.042 0.000 0.806 539 I N 5.595 126.137 120.570 -0.047 0.000 2.353 539 I HA 0.162 4.343 4.170 0.018 0.000 0.293 539 I C -1.400 174.685 176.117 -0.053 0.000 0.992 539 I CA -2.133 59.113 61.300 -0.090 0.000 1.268 539 I CB 1.640 39.501 38.000 -0.232 0.000 1.387 539 I HN 0.310 nan 8.210 nan 0.000 0.478 540 P HA -0.177 nan 4.420 nan 0.000 0.212 540 P C 1.565 178.841 177.300 -0.039 0.000 1.180 540 P CA 1.428 64.513 63.100 -0.025 0.000 0.906 540 P CB 0.162 31.855 31.700 -0.012 0.000 0.782 541 A N 0.256 123.052 122.820 -0.041 0.000 1.900 541 A HA -0.368 3.962 4.320 0.018 0.000 0.225 541 A C 2.325 179.872 177.584 -0.062 0.000 1.414 541 A CA 3.466 55.476 52.037 -0.046 0.000 0.702 541 A CB -1.874 17.098 19.000 -0.046 0.000 0.845 541 A HN 0.246 nan 8.150 nan 0.000 0.478 542 A N -1.246 121.527 122.820 -0.077 0.000 1.852 542 A HA -0.174 4.157 4.320 0.018 0.000 0.217 542 A C 2.447 179.980 177.584 -0.085 0.000 1.215 542 A CA 2.898 54.880 52.037 -0.092 0.000 0.641 542 A CB -1.380 17.565 19.000 -0.091 0.000 0.838 542 A HN 0.746 nan 8.150 nan 0.000 0.450 543 S N -0.462 115.198 115.700 -0.066 0.000 2.380 543 S HA -0.108 4.373 4.470 0.018 0.000 0.229 543 S C 1.971 176.541 174.600 -0.051 0.000 1.043 543 S CA 1.844 60.012 58.200 -0.054 0.000 1.038 543 S CB -0.980 62.198 63.200 -0.037 0.000 0.872 543 S HN 1.003 nan 8.310 nan 0.000 0.456 544 Q N 1.482 121.254 119.800 -0.046 0.000 2.668 544 Q HA 0.606 4.957 4.340 0.018 0.000 0.441 544 Q C 1.112 177.082 176.000 -0.049 0.000 1.115 544 Q CA 0.513 56.292 55.803 -0.039 0.000 0.690 544 Q CB -1.424 27.295 28.738 -0.031 0.000 4.428 544 Q HN 1.033 nan 8.270 nan 0.000 0.367 545 L N -0.388 120.810 121.223 -0.042 0.000 2.742 545 L HA 0.410 4.761 4.340 0.018 0.000 0.297 545 L C 0.467 177.293 176.870 -0.073 0.000 1.238 545 L CA 2.059 56.871 54.840 -0.046 0.000 0.895 545 L CB -2.231 39.807 42.059 -0.036 0.000 1.166 545 L HN 1.590 nan 8.230 nan 0.000 0.494 546 D N 1.682 122.033 120.400 -0.082 0.000 2.992 546 D HA 0.745 5.396 4.640 0.018 0.000 0.349 546 D C -0.459 175.760 176.300 -0.135 0.000 1.393 546 D CA -0.025 53.894 54.000 -0.135 0.000 0.887 546 D CB 0.306 41.017 40.800 -0.147 0.000 1.447 546 D HN 1.479 nan 8.370 nan 0.000 0.524 547 L N -1.061 120.027 121.223 -0.226 0.000 2.488 547 L HA 0.800 5.151 4.340 0.018 0.000 0.249 547 L C 1.672 178.504 176.870 -0.063 0.000 1.151 547 L CA 0.572 55.300 54.840 -0.187 0.000 0.806 547 L CB 1.021 42.738 42.059 -0.571 0.000 1.261 547 L HN 0.922 nan 8.230 nan 0.000 0.484 548 S N -3.560 112.160 115.700 0.034 0.000 2.184 548 S HA 0.212 4.692 4.470 0.018 0.000 0.253 548 S C 0.661 175.316 174.600 0.093 0.000 0.950 548 S CA 0.094 58.322 58.200 0.047 0.000 1.541 548 S CB -0.560 62.655 63.200 0.025 0.000 1.172 548 S HN 0.962 nan 8.310 nan 0.000 0.577 549 G N 0.323 109.206 108.800 0.138 0.000 4.864 549 G HA2 0.460 4.431 3.960 0.018 0.000 0.280 549 G HA3 0.460 4.431 3.960 0.018 0.000 0.280 549 G C -0.090 174.915 174.900 0.176 0.000 1.239 549 G CA -0.347 44.819 45.100 0.109 0.000 0.951 549 G HN 0.270 nan 8.290 nan 0.000 0.583 550 W N 0.097 121.356 121.300 -0.068 0.000 2.574 550 W HA 0.451 5.123 4.660 0.019 0.000 0.282 550 W C 0.187 176.467 176.519 -0.397 0.000 1.197 550 W CA 0.186 57.370 57.345 -0.267 0.000 1.376 550 W CB 0.315 29.559 29.460 -0.360 0.000 1.091 550 W HN 0.150 nan 8.180 nan 0.000 0.569 551 F N -0.323 119.783 119.950 0.260 0.000 2.453 551 F HA 0.407 4.945 4.527 0.018 0.000 0.358 551 F C 0.777 176.678 175.800 0.167 0.000 1.129 551 F CA -0.386 57.757 58.000 0.238 0.000 1.200 551 F CB 0.119 39.248 39.000 0.215 0.000 1.431 551 F HN -0.192 nan 8.300 nan 0.000 0.503 552 V N 0.480 120.553 119.914 0.265 0.000 3.137 552 V HA 0.801 4.932 4.120 0.018 0.000 0.236 552 V C 0.692 176.911 176.094 0.207 0.000 1.260 552 V CA 0.828 63.242 62.300 0.190 0.000 1.244 552 V CB 0.282 32.192 31.823 0.146 0.000 1.016 552 V HN 0.461 nan 8.190 nan 0.000 0.477 553 A N -1.101 121.803 122.820 0.141 0.000 2.602 553 A HA 0.797 5.128 4.320 0.018 0.000 0.290 553 A C -0.238 177.022 177.584 -0.541 0.000 1.114 553 A CA -0.053 51.951 52.037 -0.056 0.000 0.683 553 A CB 0.872 19.713 19.000 -0.266 0.000 1.281 553 A HN 1.524 nan 8.150 nan 0.000 0.416 554 G N -1.046 107.143 108.800 -1.018 0.000 2.416 554 G HA2 0.586 4.557 3.960 0.018 0.000 0.329 554 G HA3 0.586 4.557 3.960 0.018 0.000 0.329 554 G C -1.244 173.022 174.900 -1.056 0.000 1.173 554 G CA -0.264 44.091 45.100 -1.240 0.000 0.929 554 G HN 0.637 nan 8.290 nan 0.000 0.475 555 Y N 1.825 121.966 120.300 -0.265 0.000 2.555 555 Y HA 0.176 4.736 4.550 0.018 0.000 0.317 555 Y C 1.721 177.554 175.900 -0.112 0.000 0.928 555 Y CA -0.419 57.593 58.100 -0.146 0.000 1.116 555 Y CB 0.172 38.591 38.460 -0.068 0.000 1.169 555 Y HN 0.700 nan 8.280 nan 0.000 0.627 556 S N 0.204 115.886 115.700 -0.030 0.000 2.555 556 S HA -0.294 4.187 4.470 0.018 0.000 0.267 556 S C 2.372 176.989 174.600 0.029 0.000 1.109 556 S CA 1.583 59.784 58.200 0.001 0.000 1.578 556 S CB -1.117 62.075 63.200 -0.013 0.000 1.234 556 S HN 0.653 nan 8.310 nan 0.000 0.413 557 G N 2.490 111.312 108.800 0.037 0.000 2.599 557 G HA2 0.065 4.036 3.960 0.018 0.000 0.219 557 G HA3 0.065 4.036 3.960 0.018 0.000 0.219 557 G C 0.922 175.846 174.900 0.040 0.000 1.193 557 G CA 0.988 46.119 45.100 0.051 0.000 0.778 557 G HN 1.148 nan 8.290 nan 0.000 0.589 558 G N -0.158 108.679 108.800 0.063 0.000 2.614 558 G HA2 0.234 4.204 3.960 0.018 0.000 0.229 558 G HA3 0.234 4.204 3.960 0.018 0.000 0.229 558 G C -0.770 174.122 174.900 -0.013 0.000 1.232 558 G CA -0.011 45.121 45.100 0.054 0.000 0.857 558 G HN 0.239 nan 8.290 nan 0.000 0.560 559 D N 0.897 121.260 120.400 -0.062 0.000 2.494 559 D HA 0.257 4.908 4.640 0.018 0.000 0.217 559 D C 0.288 176.469 176.300 -0.198 0.000 1.153 559 D CA -0.023 53.904 54.000 -0.122 0.000 0.954 559 D CB 0.482 41.207 40.800 -0.126 0.000 1.034 559 D HN 0.039 nan 8.370 nan 0.000 0.518 560 I N 2.479 122.914 120.570 -0.224 0.000 2.339 560 I HA 0.226 4.407 4.170 0.018 0.000 0.290 560 I C -0.748 175.151 176.117 -0.363 0.000 0.994 560 I CA -0.873 60.184 61.300 -0.405 0.000 1.191 560 I CB 0.847 38.533 38.000 -0.522 0.000 1.343 560 I HN 0.228 nan 8.210 nan 0.000 0.458 561 Y N 6.123 126.053 120.300 -0.617 0.000 2.363 561 Y HA 0.390 4.951 4.550 0.018 0.000 0.325 561 Y C 0.036 175.567 175.900 -0.615 0.000 0.984 561 Y CA -0.580 57.201 58.100 -0.533 0.000 1.248 561 Y CB 0.655 38.893 38.460 -0.371 0.000 1.116 561 Y HN 0.451 nan 8.280 nan 0.000 0.470 562 H N 4.313 122.830 119.070 -0.923 0.000 2.539 562 H HA 0.302 4.868 4.556 0.018 0.000 0.293 562 H C 0.783 175.669 175.328 -0.736 0.000 1.156 562 H CA 0.436 56.014 56.048 -0.784 0.000 1.012 562 H CB -0.101 29.163 29.762 -0.829 0.000 1.600 562 H HN 0.883 nan 8.280 nan 0.000 0.538 563 S N 1.043 116.107 115.700 -1.060 0.000 3.225 563 S HA 0.339 4.820 4.470 0.018 0.000 0.378 563 S C 0.807 175.291 174.600 -0.193 0.000 1.190 563 S CA 1.213 59.005 58.200 -0.679 0.000 1.104 563 S CB -0.847 61.971 63.200 -0.636 0.000 0.795 563 S HN 0.582 nan 8.310 nan 0.000 0.517 564 L N -0.160 121.060 121.223 -0.005 0.000 3.186 564 L HA 0.938 5.288 4.340 0.018 0.000 0.297 564 L C 0.860 177.862 176.870 0.220 0.000 0.904 564 L CA -0.032 54.869 54.840 0.102 0.000 1.061 564 L CB -0.389 41.738 42.059 0.113 0.000 1.643 564 L HN 2.742 nan 8.230 nan 0.000 0.370 565 S N 0.000 115.802 115.700 0.170 0.000 2.498 565 S HA 0.000 4.481 4.470 0.018 0.000 0.327 565 S CA 0.000 58.272 58.200 0.120 0.000 1.107 565 S CB 0.000 63.252 63.200 0.087 0.000 0.593 565 S HN 0.000 nan 8.310 nan 0.000 0.517