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 2vat_1_K DATA FIRST_RESID 7 DATA SEQUENCE NRFEASLDAQ DIARISLFTL ESGVILRDVP VAYKSWGRMN VSRDNCVIVC DATA SEQUENCE HTLTSSAHVT SWWPTLFGQG RAFDTSRYFI ICLNYLGSPF GSAGPCSPDP DATA SEQUENCE DAXXXXPYGA KFPRTTIRDD VRIHRQVLDR LGVRQIAAVV GASMGGMHTL DATA SEQUENCE EWAFFGPEYV RKIVPIATSC RQSGWCAAWF ETQRQCIYDD PKYLDGEYDV DATA SEQUENCE DDQPVRGLET ARKIANLTYK SKPAMDERFH MXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XGQPIEAVSS YLRYQAQKFA ASFDANCYIA MTLKFDTHDI DATA SEQUENCE SRGRAGSIPE ALAMITQPAL IICARSDGLY SFDEHVEMGR SIPNSRLCVV DATA SEQUENCE DTNEGHDFFV MEADKVNDAV RGFLDQSL 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.461 175.510 -0.082 0.000 1.280 7 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 7 N CB 0.000 38.514 38.487 0.044 0.000 1.341 8 R N 1.673 122.013 120.500 -0.267 0.000 2.193 8 R HA 0.105 4.445 4.340 -0.000 0.000 0.213 8 R C 0.646 176.721 176.300 -0.375 0.000 1.055 8 R CA 0.909 56.795 56.100 -0.356 0.000 0.995 8 R CB -0.349 29.669 30.300 -0.471 0.000 0.893 8 R HN 0.286 nan 8.270 nan 0.000 0.459 9 F N 1.772 121.706 119.950 -0.026 0.000 2.128 9 F HA -0.001 4.526 4.527 -0.000 0.000 0.295 9 F C 2.642 178.551 175.800 0.182 0.000 1.100 9 F CA 1.276 59.297 58.000 0.035 0.000 1.260 9 F CB -0.416 38.433 39.000 -0.252 0.000 1.009 9 F HN 0.065 nan 8.300 nan 0.000 0.476 10 E N 0.720 121.084 120.200 0.273 0.000 2.077 10 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 10 E C 2.333 179.002 176.600 0.115 0.000 0.989 10 E CA 0.936 57.469 56.400 0.222 0.000 0.800 10 E CB -0.195 29.585 29.700 0.133 0.000 0.746 10 E HN 0.325 nan 8.360 nan 0.000 0.452 11 A N 0.833 123.681 122.820 0.047 0.000 2.024 11 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 11 A C 2.220 179.803 177.584 -0.002 0.000 1.164 11 A CA 1.859 53.898 52.037 0.002 0.000 0.643 11 A CB -0.580 18.399 19.000 -0.035 0.000 0.806 11 A HN 0.408 nan 8.150 nan 0.000 0.451 12 S N -0.911 114.803 115.700 0.023 0.000 2.522 12 S HA 0.238 4.708 4.470 -0.000 0.000 0.227 12 S C 0.599 175.178 174.600 -0.035 0.000 0.986 12 S CA -0.192 58.012 58.200 0.007 0.000 0.929 12 S CB -0.586 62.644 63.200 0.050 0.000 0.769 12 S HN 0.383 nan 8.310 nan 0.000 0.529 13 L N 2.044 123.236 121.223 -0.051 0.000 2.421 13 L HA 0.403 4.743 4.340 -0.000 0.000 0.263 13 L C 0.216 176.954 176.870 -0.221 0.000 1.122 13 L CA -1.001 53.720 54.840 -0.198 0.000 0.804 13 L CB 0.272 42.219 42.059 -0.187 0.000 1.150 13 L HN 0.087 nan 8.230 nan 0.000 0.457 14 D N 0.655 120.828 120.400 -0.379 0.000 2.354 14 D HA 0.170 4.810 4.640 -0.000 0.000 0.238 14 D C 0.180 176.417 176.300 -0.105 0.000 1.250 14 D CA -0.015 53.848 54.000 -0.228 0.000 0.911 14 D CB 0.598 41.274 40.800 -0.207 0.000 1.163 14 D HN 0.609 nan 8.370 nan 0.000 0.456 15 A N 0.847 123.650 122.820 -0.029 0.000 2.540 15 A HA 0.320 4.640 4.320 -0.000 0.000 0.239 15 A C 0.350 177.952 177.584 0.029 0.000 1.061 15 A CA 0.221 52.251 52.037 -0.013 0.000 0.758 15 A CB -0.070 18.908 19.000 -0.037 0.000 0.991 15 A HN 0.527 nan 8.150 nan 0.000 0.502 16 Q N 1.164 120.939 119.800 -0.041 0.000 2.626 16 Q HA 0.614 4.954 4.340 -0.000 0.000 0.300 16 Q C -1.692 174.135 176.000 -0.289 0.000 0.988 16 Q CA -1.087 54.605 55.803 -0.184 0.000 0.761 16 Q CB 1.317 29.984 28.738 -0.118 0.000 1.494 16 Q HN 0.568 nan 8.270 nan 0.000 0.439 17 D N 0.384 120.445 120.400 -0.566 0.000 2.272 17 D HA 0.558 5.197 4.640 -0.000 0.000 0.247 17 D C -0.483 175.488 176.300 -0.548 0.000 0.990 17 D CA -0.354 53.258 54.000 -0.647 0.000 0.931 17 D CB 1.674 41.827 40.800 -1.077 0.000 1.195 17 D HN 0.373 nan 8.370 nan 0.000 0.477 18 I N 0.930 121.371 120.570 -0.215 0.000 2.466 18 I HA 0.409 4.579 4.170 -0.000 0.000 0.289 18 I C -0.059 176.155 176.117 0.161 0.000 1.026 18 I CA -0.734 60.567 61.300 0.001 0.000 1.078 18 I CB 1.352 39.360 38.000 0.013 0.000 1.249 18 I HN 0.293 nan 8.210 nan 0.000 0.429 19 A N 7.525 130.512 122.820 0.279 0.000 2.306 19 A HA 0.846 5.166 4.320 -0.000 0.000 0.330 19 A C -0.216 177.451 177.584 0.139 0.000 1.146 19 A CA -0.695 51.471 52.037 0.214 0.000 0.827 19 A CB 1.128 20.241 19.000 0.189 0.000 1.178 19 A HN 0.713 nan 8.150 nan 0.000 0.490 20 R N 1.624 122.189 120.500 0.109 0.000 2.476 20 R HA 0.454 4.794 4.340 -0.000 0.000 0.305 20 R C -1.461 174.895 176.300 0.093 0.000 0.965 20 R CA -0.644 55.514 56.100 0.097 0.000 0.867 20 R CB 1.527 31.877 30.300 0.083 0.000 1.176 20 R HN 0.529 nan 8.270 nan 0.000 0.447 21 I N 2.810 123.441 120.570 0.101 0.000 2.339 21 I HA 0.064 4.234 4.170 -0.000 0.000 0.290 21 I C 1.736 177.928 176.117 0.126 0.000 0.994 21 I CA -0.111 61.256 61.300 0.112 0.000 1.191 21 I CB 1.589 39.659 38.000 0.117 0.000 1.343 21 I HN 0.721 nan 8.210 nan 0.000 0.458 22 S N 7.380 123.146 115.700 0.111 0.000 2.371 22 S HA 0.101 4.571 4.470 -0.000 0.000 0.224 22 S C 0.593 175.261 174.600 0.114 0.000 1.029 22 S CA 0.521 58.781 58.200 0.099 0.000 0.978 22 S CB 0.011 63.256 63.200 0.075 0.000 0.833 22 S HN 0.548 nan 8.310 nan 0.000 0.466 23 L N 0.229 121.530 121.223 0.130 0.000 2.431 23 L HA 0.662 5.002 4.340 -0.000 0.000 0.266 23 L C -1.427 175.570 176.870 0.213 0.000 0.978 23 L CA -0.786 54.136 54.840 0.136 0.000 0.822 23 L CB 2.331 44.436 42.059 0.077 0.000 1.310 23 L HN 0.278 nan 8.230 nan 0.000 0.409 24 F N 0.960 120.937 119.950 0.045 0.000 2.585 24 F HA 0.433 4.960 4.527 -0.000 0.000 0.319 24 F C -0.279 175.530 175.800 0.016 0.000 1.165 24 F CA -0.260 57.762 58.000 0.036 0.000 0.949 24 F CB 1.887 40.919 39.000 0.052 0.000 1.218 24 F HN 0.325 nan 8.300 nan 0.000 0.453 25 T N 6.939 121.110 114.554 -0.639 0.000 2.749 25 T HA 0.423 4.773 4.350 -0.000 0.000 0.295 25 T C 0.234 174.576 174.700 -0.596 0.000 0.936 25 T CA -0.320 61.495 62.100 -0.475 0.000 1.060 25 T CB 0.453 69.116 68.868 -0.341 0.000 0.904 25 T HN 0.386 nan 8.240 nan 0.000 0.500 26 L N 3.042 124.114 121.223 -0.251 0.000 2.453 26 L HA 0.259 4.599 4.340 -0.000 0.000 0.261 26 L C 2.052 178.838 176.870 -0.139 0.000 1.179 26 L CA -0.541 54.226 54.840 -0.121 0.000 0.813 26 L CB 0.522 42.551 42.059 -0.051 0.000 1.110 26 L HN 0.765 nan 8.230 nan 0.000 0.466 27 E N -0.256 119.886 120.200 -0.096 0.000 2.478 27 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 27 E C 1.471 178.018 176.600 -0.088 0.000 1.046 27 E CA 1.001 57.341 56.400 -0.100 0.000 0.870 27 E CB 0.053 29.700 29.700 -0.088 0.000 0.818 27 E HN 0.713 nan 8.360 nan 0.000 0.527 28 S N -0.263 115.388 115.700 -0.083 0.000 2.453 28 S HA 0.162 4.631 4.470 -0.000 0.000 0.231 28 S C 1.781 176.337 174.600 -0.074 0.000 1.005 28 S CA 0.537 58.692 58.200 -0.074 0.000 0.949 28 S CB 0.040 63.195 63.200 -0.075 0.000 0.774 28 S HN 0.612 nan 8.310 nan 0.000 0.510 29 G N 0.104 108.852 108.800 -0.087 0.000 2.238 29 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 29 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 29 G C 0.070 174.924 174.900 -0.077 0.000 0.996 29 G CA -0.158 44.893 45.100 -0.082 0.000 0.632 29 G HN 0.658 nan 8.290 nan 0.000 0.503 30 V N 2.208 122.077 119.914 -0.076 0.000 2.740 30 V HA 0.415 4.535 4.120 -0.000 0.000 0.303 30 V C 0.933 176.990 176.094 -0.061 0.000 1.054 30 V CA 0.375 62.636 62.300 -0.064 0.000 1.106 30 V CB 1.323 33.098 31.823 -0.079 0.000 0.957 30 V HN 0.332 nan 8.190 nan 0.000 0.486 31 I N 5.304 125.856 120.570 -0.030 0.000 2.378 31 I HA 0.421 4.591 4.170 -0.000 0.000 0.291 31 I C -0.300 175.848 176.117 0.051 0.000 0.992 31 I CA -0.332 60.964 61.300 -0.007 0.000 1.154 31 I CB 1.472 39.468 38.000 -0.007 0.000 1.315 31 I HN 0.372 nan 8.210 nan 0.000 0.448 32 L N 6.513 127.800 121.223 0.106 0.000 2.334 32 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 32 L C -0.110 176.871 176.870 0.185 0.000 1.036 32 L CA -0.763 54.181 54.840 0.175 0.000 0.807 32 L CB 1.294 43.483 42.059 0.218 0.000 1.231 32 L HN 0.560 nan 8.230 nan 0.000 0.438 33 R N 0.661 121.278 120.500 0.195 0.000 2.803 33 R HA 0.290 4.630 4.340 -0.000 0.000 0.276 33 R C -0.913 175.483 176.300 0.159 0.000 0.978 33 R CA -1.022 55.169 56.100 0.151 0.000 0.939 33 R CB 1.325 31.689 30.300 0.106 0.000 1.179 33 R HN 0.579 nan 8.270 nan 0.000 0.472 34 D N 0.974 121.450 120.400 0.127 0.000 2.735 34 D HA -0.132 4.508 4.640 -0.000 0.000 0.235 34 D C -0.975 175.409 176.300 0.142 0.000 1.175 34 D CA 0.517 54.585 54.000 0.113 0.000 0.683 34 D CB -0.441 40.410 40.800 0.085 0.000 1.008 34 D HN 0.252 nan 8.370 nan 0.000 0.416 35 V N 2.122 122.129 119.914 0.155 0.000 2.408 35 V HA 0.390 4.510 4.120 -0.000 0.000 0.267 35 V C -1.485 174.689 176.094 0.134 0.000 1.047 35 V CA -1.112 61.291 62.300 0.171 0.000 0.937 35 V CB 1.162 33.086 31.823 0.168 0.000 0.999 35 V HN 0.225 nan 8.190 nan 0.000 0.472 36 P HA 0.352 nan 4.420 nan 0.000 0.279 36 P C -0.934 176.438 177.300 0.119 0.000 1.239 36 P CA -0.306 62.862 63.100 0.113 0.000 0.789 36 P CB 1.682 33.441 31.700 0.098 0.000 0.933 37 V N 2.162 122.156 119.914 0.133 0.000 2.447 37 V HA 0.507 4.627 4.120 -0.000 0.000 0.292 37 V C 0.379 176.587 176.094 0.190 0.000 1.021 37 V CA -0.878 61.518 62.300 0.161 0.000 0.850 37 V CB 1.199 33.121 31.823 0.166 0.000 1.005 37 V HN 0.734 nan 8.190 nan 0.000 0.426 38 A N 5.242 128.143 122.820 0.136 0.000 2.322 38 A HA 0.934 5.254 4.320 -0.000 0.000 0.269 38 A C -0.731 176.911 177.584 0.097 0.000 1.094 38 A CA -0.146 51.929 52.037 0.063 0.000 0.807 38 A CB 0.657 19.678 19.000 0.036 0.000 1.047 38 A HN 1.393 nan 8.150 nan 0.000 0.487 39 Y N -1.392 118.836 120.300 -0.121 0.000 2.656 39 Y HA 0.776 5.326 4.550 -0.000 0.000 0.334 39 Y C -1.018 174.692 175.900 -0.316 0.000 1.179 39 Y CA -1.492 56.483 58.100 -0.208 0.000 1.050 39 Y CB 1.168 39.519 38.460 -0.182 0.000 1.308 39 Y HN 0.630 nan 8.280 nan 0.000 0.456 40 K N 1.423 121.608 120.400 -0.358 0.000 2.468 40 K HA 0.783 5.103 4.320 -0.000 0.000 0.252 40 K C -1.542 174.553 176.600 -0.842 0.000 0.932 40 K CA -0.198 55.644 56.287 -0.741 0.000 0.794 40 K CB 2.183 34.053 32.500 -1.051 0.000 1.241 40 K HN 1.053 nan 8.250 nan 0.000 0.428 41 S N 2.342 117.500 115.700 -0.905 0.000 2.632 41 S HA 0.747 5.217 4.470 -0.000 0.000 0.289 41 S C -1.185 172.901 174.600 -0.857 0.000 1.115 41 S CA -0.939 56.799 58.200 -0.770 0.000 0.889 41 S CB 0.980 63.936 63.200 -0.407 0.000 1.116 41 S HN 0.525 nan 8.310 nan 0.000 0.486 42 W N 0.306 121.522 121.300 -0.141 0.000 3.022 42 W HA 0.582 5.242 4.660 -0.000 0.000 0.335 42 W C 0.583 177.136 176.519 0.057 0.000 1.133 42 W CA 0.050 57.391 57.345 -0.008 0.000 1.219 42 W CB 1.583 31.076 29.460 0.055 0.000 1.409 42 W HN 1.463 nan 8.180 nan 0.000 0.507 43 G N 1.982 110.975 108.800 0.321 0.000 2.681 43 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 43 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 43 G C -1.224 173.890 174.900 0.356 0.000 1.353 43 G CA -0.633 44.645 45.100 0.296 0.000 0.872 43 G HN 0.632 nan 8.290 nan 0.000 0.557 44 R N -0.966 119.725 120.500 0.318 0.000 2.651 44 R HA 0.601 4.941 4.340 -0.000 0.000 0.278 44 R C 0.401 176.785 176.300 0.140 0.000 1.010 44 R CA -0.967 55.258 56.100 0.209 0.000 0.896 44 R CB 1.083 31.442 30.300 0.099 0.000 1.211 44 R HN 0.658 nan 8.270 nan 0.000 0.456 45 M N 3.343 122.890 119.600 -0.088 0.000 2.248 45 M HA 0.056 4.536 4.480 -0.000 0.000 0.337 45 M C 0.517 176.787 176.300 -0.051 0.000 1.121 45 M CA -0.081 55.138 55.300 -0.135 0.000 1.155 45 M CB 0.542 32.924 32.600 -0.363 0.000 1.514 45 M HN 0.703 nan 8.290 nan 0.000 0.452 46 N N 1.856 120.545 118.700 -0.017 0.000 2.328 46 N HA 0.075 4.815 4.740 -0.000 0.000 0.277 46 N C 0.467 175.957 175.510 -0.033 0.000 1.286 46 N CA -0.559 52.480 53.050 -0.019 0.000 0.949 46 N CB -0.076 38.406 38.487 -0.009 0.000 1.136 46 N HN 0.415 nan 8.380 nan 0.000 0.550 47 V N -0.404 119.495 119.914 -0.024 0.000 2.379 47 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 47 V C 2.026 178.107 176.094 -0.021 0.000 1.044 47 V CA 1.979 64.265 62.300 -0.024 0.000 1.036 47 V CB -0.930 30.883 31.823 -0.017 0.000 0.664 47 V HN 0.729 nan 8.190 nan 0.000 0.453 48 S N -0.801 114.890 115.700 -0.014 0.000 2.515 48 S HA 0.002 4.472 4.470 -0.000 0.000 0.231 48 S C 0.910 175.505 174.600 -0.009 0.000 0.987 48 S CA 0.064 58.259 58.200 -0.007 0.000 0.936 48 S CB -0.227 62.974 63.200 0.000 0.000 0.766 48 S HN 0.593 nan 8.310 nan 0.000 0.528 49 R N 1.372 121.858 120.500 -0.023 0.000 3.416 49 R HA -0.154 4.186 4.340 -0.000 0.000 0.263 49 R C -0.800 175.497 176.300 -0.004 0.000 1.053 49 R CA 0.977 57.055 56.100 -0.038 0.000 0.705 49 R CB -1.920 28.347 30.300 -0.056 0.000 1.124 49 R HN 0.572 nan 8.270 nan 0.000 0.444 50 D N -1.021 119.388 120.400 0.015 0.000 2.599 50 D HA -0.009 4.631 4.640 -0.000 0.000 0.249 50 D C 0.241 176.575 176.300 0.055 0.000 1.313 50 D CA -0.423 53.591 54.000 0.023 0.000 0.815 50 D CB -0.095 40.716 40.800 0.017 0.000 1.077 50 D HN 0.334 nan 8.370 nan 0.000 0.492 51 N N 0.058 118.818 118.700 0.100 0.000 2.328 51 N HA 0.050 4.790 4.740 -0.000 0.000 0.247 51 N C -0.553 175.121 175.510 0.273 0.000 1.165 51 N CA -0.563 52.614 53.050 0.210 0.000 0.873 51 N CB -0.657 37.941 38.487 0.185 0.000 1.125 51 N HN 0.125 nan 8.380 nan 0.000 0.513 52 C N 1.257 120.654 119.300 0.162 0.000 2.482 52 C HA 0.470 4.930 4.460 -0.000 0.000 0.378 52 C C 0.118 175.080 174.990 -0.045 0.000 1.284 52 C CA -0.326 58.784 59.018 0.154 0.000 1.826 52 C CB -0.819 27.006 27.740 0.140 0.000 2.473 52 C HN 0.248 nan 8.230 nan 0.000 0.562 53 V N 8.840 128.687 119.914 -0.112 0.000 2.370 53 V HA 0.383 4.503 4.120 -0.000 0.000 0.283 53 V C 0.232 176.153 176.094 -0.288 0.000 1.023 53 V CA -0.174 61.974 62.300 -0.255 0.000 0.857 53 V CB 1.306 32.925 31.823 -0.340 0.000 0.985 53 V HN 0.735 nan 8.190 nan 0.000 0.443 54 I N 5.482 125.858 120.570 -0.322 0.000 2.331 54 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 54 I C -0.317 175.634 176.117 -0.276 0.000 0.998 54 I CA -0.474 60.618 61.300 -0.348 0.000 1.267 54 I CB 1.700 39.361 38.000 -0.565 0.000 1.386 54 I HN 0.269 nan 8.210 nan 0.000 0.476 55 V N 5.890 125.669 119.914 -0.226 0.000 2.398 55 V HA 0.290 4.410 4.120 -0.000 0.000 0.286 55 V C -0.223 175.887 176.094 0.026 0.000 1.026 55 V CA -0.558 61.671 62.300 -0.119 0.000 0.868 55 V CB 1.472 33.142 31.823 -0.256 0.000 0.982 55 V HN 0.796 nan 8.190 nan 0.000 0.443 56 C N 4.976 124.348 119.300 0.119 0.000 2.319 56 C HA 0.646 5.106 4.460 -0.000 0.000 0.335 56 C C 0.442 175.542 174.990 0.183 0.000 1.274 56 C CA -0.680 58.429 59.018 0.152 0.000 1.806 56 C CB -0.075 27.823 27.740 0.264 0.000 2.329 56 C HN 1.083 nan 8.230 nan 0.000 0.524 57 H N 0.310 119.431 119.070 0.085 0.000 2.497 57 H HA 0.697 5.253 4.556 -0.000 0.000 0.348 57 H C 0.361 175.777 175.328 0.147 0.000 1.335 57 H CA -0.354 55.781 56.048 0.144 0.000 1.395 57 H CB 0.000 29.820 29.762 0.096 0.000 1.658 57 H HN 0.570 nan 8.280 nan 0.000 0.613 58 T N -1.491 113.201 114.554 0.230 0.000 2.881 58 T HA 0.146 4.496 4.350 -0.000 0.000 0.278 58 T C 1.350 176.233 174.700 0.305 0.000 0.982 58 T CA -0.467 61.680 62.100 0.079 0.000 0.989 58 T CB 1.023 69.726 68.868 -0.275 0.000 1.058 58 T HN 0.629 nan 8.240 nan 0.000 0.529 59 L N 1.404 122.752 121.223 0.207 0.000 2.054 59 L HA -0.166 4.174 4.340 -0.000 0.000 0.220 59 L C 2.224 179.252 176.870 0.263 0.000 1.081 59 L CA 2.948 57.907 54.840 0.198 0.000 0.780 59 L CB -1.092 41.078 42.059 0.184 0.000 0.893 59 L HN 1.085 nan 8.230 nan 0.000 0.438 60 T N -4.326 110.333 114.554 0.175 0.000 3.084 60 T HA 0.286 4.636 4.350 -0.000 0.000 0.270 60 T C 0.658 175.583 174.700 0.375 0.000 1.008 60 T CA 0.143 62.327 62.100 0.141 0.000 0.900 60 T CB -0.534 68.273 68.868 -0.102 0.000 1.084 60 T HN 0.523 nan 8.240 nan 0.000 0.538 61 S N 1.768 117.580 115.700 0.186 0.000 2.669 61 S HA 0.659 5.129 4.470 -0.000 0.000 0.270 61 S C 0.465 174.958 174.600 -0.179 0.000 1.225 61 S CA -0.261 57.928 58.200 -0.019 0.000 0.991 61 S CB 1.304 64.390 63.200 -0.189 0.000 0.987 61 S HN 0.622 nan 8.310 nan 0.000 0.552 62 S N 0.502 115.927 115.700 -0.458 0.000 2.694 62 S HA 0.661 5.131 4.470 -0.000 0.000 0.278 62 S C 1.172 175.550 174.600 -0.370 0.000 1.152 62 S CA -0.451 57.471 58.200 -0.464 0.000 1.010 62 S CB 0.381 63.267 63.200 -0.522 0.000 1.104 62 S HN 1.397 nan 8.310 nan 0.000 0.547 63 A N -0.666 122.037 122.820 -0.195 0.000 2.209 63 A HA 0.101 4.420 4.320 -0.000 0.000 0.212 63 A C 0.486 178.045 177.584 -0.043 0.000 1.158 63 A CA 0.546 52.527 52.037 -0.093 0.000 0.742 63 A CB -1.156 17.764 19.000 -0.133 0.000 0.790 63 A HN 0.834 nan 8.150 nan 0.000 0.472 64 H N -0.231 118.866 119.070 0.045 0.000 2.998 64 H HA 0.276 4.832 4.556 -0.000 0.000 0.241 64 H C 1.246 176.633 175.328 0.098 0.000 1.852 64 H CA -0.029 56.100 56.048 0.135 0.000 1.419 64 H CB -0.119 29.658 29.762 0.025 0.000 1.793 64 H HN 0.084 nan 8.280 nan 0.000 0.553 65 V N 1.006 121.009 119.914 0.148 0.000 2.469 65 V HA -0.310 3.810 4.120 -0.000 0.000 0.251 65 V C 2.341 178.147 176.094 -0.480 0.000 1.064 65 V CA 2.262 64.402 62.300 -0.267 0.000 1.066 65 V CB -0.791 30.993 31.823 -0.065 0.000 0.667 65 V HN 0.803 nan 8.190 nan 0.000 0.461 66 T N -0.737 113.529 114.554 -0.480 0.000 2.822 66 T HA -0.231 4.119 4.350 -0.000 0.000 0.270 66 T C 1.873 176.463 174.700 -0.183 0.000 1.064 66 T CA 1.697 63.498 62.100 -0.498 0.000 1.131 66 T CB -0.620 67.900 68.868 -0.579 0.000 0.858 66 T HN 0.666 nan 8.240 nan 0.000 0.483 67 S N 0.512 116.161 115.700 -0.084 0.000 2.489 67 S HA 0.002 4.472 4.470 -0.000 0.000 0.228 67 S C 1.718 176.425 174.600 0.179 0.000 0.995 67 S CA 0.341 58.577 58.200 0.059 0.000 0.934 67 S CB -0.741 62.529 63.200 0.117 0.000 0.771 67 S HN 0.935 nan 8.310 nan 0.000 0.522 68 W N -2.535 118.819 121.300 0.090 0.000 2.661 68 W HA 0.475 5.135 4.660 -0.000 0.000 0.288 68 W C -0.435 176.214 176.519 0.216 0.000 1.014 68 W CA -0.567 56.827 57.345 0.083 0.000 1.396 68 W CB -0.154 29.296 29.460 -0.016 0.000 0.963 68 W HN 0.275 nan 8.180 nan 0.000 0.584 69 W N 4.338 125.376 121.300 -0.437 0.000 1.710 69 W HA 0.336 4.996 4.660 -0.000 0.000 0.326 69 W C -1.523 174.963 176.519 -0.054 0.000 0.801 69 W CA -2.989 54.211 57.345 -0.241 0.000 2.715 69 W CB -0.368 28.819 29.460 -0.455 0.000 1.934 69 W HN -0.215 nan 8.180 nan 0.000 0.609 70 P HA -0.165 nan 4.420 nan 0.000 0.216 70 P C 1.486 178.853 177.300 0.112 0.000 1.150 70 P CA 2.230 65.384 63.100 0.090 0.000 0.837 70 P CB -0.198 31.527 31.700 0.042 0.000 0.786 71 T N -3.853 110.732 114.554 0.052 0.000 3.148 71 T HA 0.085 4.435 4.350 -0.000 0.000 0.253 71 T C 1.507 176.120 174.700 -0.144 0.000 1.134 71 T CA 0.172 62.257 62.100 -0.025 0.000 1.051 71 T CB -0.809 68.040 68.868 -0.031 0.000 0.959 71 T HN -0.108 nan 8.240 nan 0.000 0.525 72 L N -0.316 120.771 121.223 -0.225 0.000 2.558 72 L HA 0.468 4.808 4.340 -0.000 0.000 0.225 72 L C -0.075 176.435 176.870 -0.600 0.000 1.128 72 L CA 0.360 54.840 54.840 -0.599 0.000 0.868 72 L CB -0.298 41.117 42.059 -1.073 0.000 1.006 72 L HN 0.256 nan 8.230 nan 0.000 0.454 73 F N -0.550 119.272 119.950 -0.213 0.000 2.422 73 F HA 0.648 5.175 4.527 -0.000 0.000 0.333 73 F C 0.985 176.716 175.800 -0.115 0.000 1.095 73 F CA -0.241 57.670 58.000 -0.148 0.000 1.038 73 F CB 1.330 40.188 39.000 -0.237 0.000 1.156 73 F HN -0.030 nan 8.300 nan 0.000 0.483 74 G N 1.845 110.701 108.800 0.093 0.000 2.381 74 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.672 74 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.672 74 G C -1.539 173.371 174.900 0.017 0.000 1.324 74 G CA -1.183 43.955 45.100 0.062 0.000 0.975 74 G HN 0.704 nan 8.290 nan 0.000 0.593 75 Q N 0.465 120.274 119.800 0.015 0.000 2.289 75 Q HA 0.408 4.748 4.340 -0.000 0.000 0.273 75 Q C 1.461 177.448 176.000 -0.022 0.000 1.029 75 Q CA 1.555 57.357 55.803 -0.001 0.000 0.896 75 Q CB 0.155 28.894 28.738 0.001 0.000 1.182 75 Q HN 2.623 nan 8.270 nan 0.000 0.385 76 G N 3.823 112.603 108.800 -0.032 0.000 2.179 76 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 76 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 76 G C 0.064 174.921 174.900 -0.071 0.000 0.977 76 G CA 0.221 45.294 45.100 -0.045 0.000 0.641 76 G HN 0.591 nan 8.290 nan 0.000 0.533 77 R N -0.159 120.286 120.500 -0.091 0.000 2.606 77 R HA 0.802 5.142 4.340 -0.000 0.000 0.249 77 R C 1.775 177.938 176.300 -0.228 0.000 1.127 77 R CA 0.013 56.008 56.100 -0.175 0.000 1.133 77 R CB -0.071 30.110 30.300 -0.198 0.000 1.243 77 R HN 0.426 nan 8.270 nan 0.000 0.558 78 A N 0.905 123.469 122.820 -0.427 0.000 1.865 78 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 78 A C 0.543 177.862 177.584 -0.442 0.000 1.191 78 A CA 1.429 53.132 52.037 -0.556 0.000 0.623 78 A CB -0.508 17.886 19.000 -1.010 0.000 0.826 78 A HN 0.431 nan 8.150 nan 0.000 0.444 79 F N 1.268 120.960 119.950 -0.431 0.000 2.573 79 F HA 0.299 4.826 4.527 -0.000 0.000 0.349 79 F C 0.040 175.726 175.800 -0.191 0.000 1.213 79 F CA -1.880 55.842 58.000 -0.463 0.000 1.300 79 F CB -0.382 37.933 39.000 -1.143 0.000 1.661 79 F HN 0.084 nan 8.300 nan 0.000 0.616 80 D N 1.486 121.997 120.400 0.184 0.000 2.365 80 D HA 0.036 4.676 4.640 -0.000 0.000 0.237 80 D C 1.251 177.647 176.300 0.159 0.000 1.190 80 D CA 0.083 54.159 54.000 0.127 0.000 0.867 80 D CB 0.987 41.831 40.800 0.073 0.000 1.050 80 D HN 0.443 nan 8.370 nan 0.000 0.491 81 T N -0.149 114.500 114.554 0.157 0.000 3.160 81 T HA 0.008 4.358 4.350 -0.000 0.000 0.257 81 T C 1.420 176.190 174.700 0.116 0.000 1.147 81 T CA 0.028 62.243 62.100 0.192 0.000 1.064 81 T CB 0.103 69.114 68.868 0.238 0.000 0.949 81 T HN 0.109 nan 8.240 nan 0.000 0.526 82 S N 1.063 116.791 115.700 0.047 0.000 2.503 82 S HA 0.218 4.688 4.470 -0.000 0.000 0.217 82 S C 1.934 176.488 174.600 -0.076 0.000 0.999 82 S CA -0.155 58.044 58.200 -0.003 0.000 0.914 82 S CB 0.119 63.310 63.200 -0.015 0.000 0.782 82 S HN 0.543 nan 8.310 nan 0.000 0.520 83 R N -0.944 119.451 120.500 -0.176 0.000 2.257 83 R HA 0.291 4.631 4.340 -0.000 0.000 0.195 83 R C -0.410 175.633 176.300 -0.428 0.000 0.921 83 R CA 0.370 56.213 56.100 -0.428 0.000 1.069 83 R CB 0.403 30.217 30.300 -0.811 0.000 1.115 83 R HN 0.316 nan 8.270 nan 0.000 0.571 84 Y N -0.828 119.520 120.300 0.080 0.000 2.562 84 Y HA 0.330 4.880 4.550 -0.000 0.000 0.343 84 Y C -0.731 175.280 175.900 0.185 0.000 1.025 84 Y CA -1.548 56.615 58.100 0.105 0.000 1.082 84 Y CB 1.459 39.959 38.460 0.066 0.000 1.264 84 Y HN -0.186 nan 8.280 nan 0.000 0.478 85 F N 4.537 124.618 119.950 0.218 0.000 2.375 85 F HA 0.467 4.994 4.527 -0.000 0.000 0.362 85 F C -1.010 174.877 175.800 0.144 0.000 1.129 85 F CA -1.158 56.934 58.000 0.152 0.000 1.154 85 F CB 0.029 39.078 39.000 0.082 0.000 1.205 85 F HN 0.168 nan 8.300 nan 0.000 0.513 86 I N 8.173 128.638 120.570 -0.175 0.000 2.353 86 I HA 0.404 4.574 4.170 -0.000 0.000 0.293 86 I C -0.247 175.701 176.117 -0.281 0.000 0.992 86 I CA -0.705 60.503 61.300 -0.153 0.000 1.268 86 I CB 1.238 39.290 38.000 0.086 0.000 1.387 86 I HN 0.619 nan 8.210 nan 0.000 0.478 87 I N 6.034 126.419 120.570 -0.309 0.000 2.619 87 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 87 I C -1.314 174.747 176.117 -0.094 0.000 1.100 87 I CA -0.261 60.871 61.300 -0.280 0.000 1.043 87 I CB 2.139 39.894 38.000 -0.409 0.000 1.239 87 I HN 0.725 nan 8.210 nan 0.000 0.420 88 C N 8.082 127.373 119.300 -0.015 0.000 2.396 88 C HA 0.748 5.208 4.460 -0.000 0.000 0.321 88 C C -1.045 173.914 174.990 -0.053 0.000 1.233 88 C CA -0.541 58.483 59.018 0.011 0.000 1.440 88 C CB 0.489 28.328 27.740 0.166 0.000 2.110 88 C HN 0.700 nan 8.230 nan 0.000 0.473 89 L N 5.460 126.591 121.223 -0.153 0.000 2.334 89 L HA 0.515 4.855 4.340 -0.000 0.000 0.276 89 L C 0.526 177.266 176.870 -0.217 0.000 1.014 89 L CA -0.047 54.619 54.840 -0.289 0.000 0.815 89 L CB 0.932 42.515 42.059 -0.793 0.000 1.268 89 L HN 0.722 nan 8.230 nan 0.000 0.428 90 N N 1.220 119.909 118.700 -0.019 0.000 2.520 90 N HA 0.123 4.863 4.740 -0.000 0.000 0.273 90 N C -0.919 174.765 175.510 0.290 0.000 1.155 90 N CA -0.372 52.791 53.050 0.189 0.000 0.967 90 N CB 0.505 39.097 38.487 0.176 0.000 1.092 90 N HN 0.445 nan 8.380 nan 0.000 0.457 91 Y N 2.074 122.622 120.300 0.413 0.000 2.457 91 Y HA 0.053 4.603 4.550 -0.000 0.000 0.341 91 Y C 0.888 176.887 175.900 0.165 0.000 1.240 91 Y CA -0.834 57.386 58.100 0.200 0.000 1.437 91 Y CB 0.685 39.150 38.460 0.009 0.000 1.328 91 Y HN 0.268 nan 8.280 nan 0.000 0.588 92 L N 1.874 123.266 121.223 0.282 0.000 2.485 92 L HA 0.141 4.481 4.340 -0.000 0.000 0.275 92 L C 1.197 178.166 176.870 0.165 0.000 1.207 92 L CA 0.977 55.938 54.840 0.202 0.000 0.855 92 L CB 0.048 42.264 42.059 0.261 0.000 1.114 92 L HN 1.092 nan 8.230 nan 0.000 0.485 93 G N 1.532 110.269 108.800 -0.105 0.000 2.194 93 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 93 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 93 G C 0.286 175.108 174.900 -0.131 0.000 0.987 93 G CA 0.163 45.179 45.100 -0.140 0.000 0.635 93 G HN 0.672 nan 8.290 nan 0.000 0.520 94 S N 1.132 116.793 115.700 -0.065 0.000 2.616 94 S HA 0.655 5.125 4.470 -0.000 0.000 0.277 94 S C -0.801 173.609 174.600 -0.315 0.000 1.234 94 S CA -0.734 57.430 58.200 -0.059 0.000 1.028 94 S CB 1.734 65.059 63.200 0.208 0.000 0.988 94 S HN 0.076 nan 8.310 nan 0.000 0.522 95 P HA 0.145 nan 4.420 nan 0.000 0.245 95 P C -0.057 176.941 177.300 -0.503 0.000 1.212 95 P CA 0.393 63.032 63.100 -0.770 0.000 0.774 95 P CB -0.120 30.716 31.700 -1.439 0.000 0.999 96 F N 0.003 119.931 119.950 -0.037 0.000 2.730 96 F HA 0.480 5.007 4.527 -0.000 0.000 0.295 96 F C 1.777 177.595 175.800 0.030 0.000 1.143 96 F CA 0.135 58.149 58.000 0.024 0.000 1.367 96 F CB 0.049 39.068 39.000 0.032 0.000 0.970 96 F HN 0.080 nan 8.300 nan 0.000 0.514 97 G N -1.116 107.762 108.800 0.130 0.000 2.905 97 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.196 97 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.196 97 G C 0.474 175.417 174.900 0.073 0.000 1.044 97 G CA -0.195 44.964 45.100 0.097 0.000 0.778 97 G HN 0.172 nan 8.290 nan 0.000 0.474 98 S N 0.878 116.626 115.700 0.080 0.000 2.645 98 S HA 0.697 5.167 4.470 -0.000 0.000 0.266 98 S C 0.812 175.414 174.600 0.003 0.000 1.258 98 S CA 0.211 58.460 58.200 0.081 0.000 0.990 98 S CB 1.377 64.664 63.200 0.145 0.000 0.967 98 S HN 1.540 nan 8.310 nan 0.000 0.556 99 A N 0.501 123.334 122.820 0.022 0.000 2.540 99 A HA 0.560 4.880 4.320 -0.000 0.000 0.239 99 A C 0.734 177.976 177.584 -0.570 0.000 1.061 99 A CA 0.497 52.499 52.037 -0.058 0.000 0.758 99 A CB -0.746 18.355 19.000 0.169 0.000 0.991 99 A HN 1.139 nan 8.150 nan 0.000 0.502 100 G N 1.301 109.506 108.800 -0.991 0.000 2.349 100 G HA2 0.466 4.426 3.960 -0.000 0.000 0.294 100 G HA3 0.466 4.426 3.960 -0.000 0.000 0.294 100 G C -2.601 171.776 174.900 -0.872 0.000 1.380 100 G CA -0.114 43.984 45.100 -1.669 0.000 0.811 100 G HN 0.232 nan 8.290 nan 0.000 0.519 101 P HA -0.088 nan 4.420 nan 0.000 0.218 101 P C 1.602 178.886 177.300 -0.027 0.000 1.150 101 P CA 1.657 64.703 63.100 -0.091 0.000 0.841 101 P CB 0.180 31.846 31.700 -0.056 0.000 0.784 102 C N -1.780 117.458 119.300 -0.103 0.000 2.697 102 C HA 0.192 4.652 4.460 -0.000 0.000 0.267 102 C C 1.416 176.415 174.990 0.014 0.000 1.278 102 C CA 0.041 59.043 59.018 -0.026 0.000 1.708 102 C CB -1.456 26.258 27.740 -0.043 0.000 1.860 102 C HN 0.268 nan 8.230 nan 0.000 0.589 103 S N 1.140 116.864 115.700 0.039 0.000 2.617 103 S HA 0.523 4.993 4.470 -0.000 0.000 0.283 103 S C -3.094 171.581 174.600 0.124 0.000 1.189 103 S CA -1.166 57.088 58.200 0.090 0.000 1.036 103 S CB 0.892 64.147 63.200 0.092 0.000 1.014 103 S HN 0.019 nan 8.310 nan 0.000 0.522 104 P HA 0.165 nan 4.420 nan 0.000 0.267 104 P C -0.906 176.253 177.300 -0.236 0.000 1.205 104 P CA 0.074 63.139 63.100 -0.058 0.000 0.765 104 P CB 0.221 31.902 31.700 -0.031 0.000 0.828 105 D N 5.079 125.220 120.400 -0.431 0.000 2.325 105 D HA 0.070 4.710 4.640 -0.000 0.000 0.251 105 D C -1.150 174.941 176.300 -0.347 0.000 1.196 105 D CA -2.200 51.339 54.000 -0.769 0.000 0.866 105 D CB 0.607 41.024 40.800 -0.638 0.000 1.101 105 D HN 0.200 nan 8.370 nan 0.000 0.476 106 P HA -0.081 nan 4.420 nan 0.000 0.220 106 P C 0.148 177.402 177.300 -0.077 0.000 1.148 106 P CA 0.635 63.679 63.100 -0.094 0.000 0.803 106 P CB 0.434 32.123 31.700 -0.017 0.000 0.782 107 D N -0.219 120.123 120.400 -0.097 0.000 2.352 107 D HA 0.368 5.008 4.640 -0.000 0.000 0.236 107 D C 0.749 177.011 176.300 -0.063 0.000 1.148 107 D CA 0.258 54.223 54.000 -0.058 0.000 0.844 107 D CB 0.109 40.890 40.800 -0.033 0.000 0.933 107 D HN 0.191 nan 8.370 nan 0.000 0.507 114 Y N 0.760 121.081 120.300 0.034 0.000 2.256 114 Y HA 0.072 4.622 4.550 -0.000 0.000 0.288 114 Y C 2.213 178.140 175.900 0.046 0.000 1.155 114 Y CA 2.556 60.707 58.100 0.085 0.000 1.203 114 Y CB -0.716 37.874 38.460 0.217 0.000 0.980 114 Y HN 0.843 nan 8.280 nan 0.000 0.530 115 G N 0.420 109.316 108.800 0.161 0.000 2.651 115 G HA2 -0.440 3.519 3.960 -0.000 0.000 0.315 115 G HA3 -0.440 3.519 3.960 -0.000 0.000 0.315 115 G C 1.295 176.246 174.900 0.085 0.000 1.258 115 G CA 0.877 45.997 45.100 0.032 0.000 1.002 115 G HN 0.734 nan 8.290 nan 0.000 0.551 116 A N -0.764 122.077 122.820 0.035 0.000 2.235 116 A HA 0.309 4.629 4.320 -0.000 0.000 0.208 116 A C 1.970 179.626 177.584 0.120 0.000 1.172 116 A CA 2.092 54.177 52.037 0.080 0.000 0.786 116 A CB -0.159 18.847 19.000 0.011 0.000 0.804 116 A HN 0.381 nan 8.150 nan 0.000 0.479 117 K N -1.025 119.466 120.400 0.152 0.000 2.358 117 K HA 0.201 4.521 4.320 -0.000 0.000 0.197 117 K C -0.209 176.513 176.600 0.203 0.000 1.025 117 K CA -0.501 55.880 56.287 0.156 0.000 1.104 117 K CB -0.484 32.101 32.500 0.141 0.000 0.855 117 K HN 0.504 nan 8.250 nan 0.000 0.531 118 F N 3.808 123.795 119.950 0.062 0.000 2.571 118 F HA 0.048 4.575 4.527 -0.000 0.000 0.384 118 F C -1.681 174.068 175.800 -0.084 0.000 1.058 118 F CA -1.706 56.215 58.000 -0.131 0.000 1.200 118 F CB 0.382 39.251 39.000 -0.218 0.000 1.077 118 F HN -0.040 nan 8.300 nan 0.000 0.558 119 P HA 0.028 nan 4.420 nan 0.000 0.268 119 P C -0.810 176.198 177.300 -0.486 0.000 1.208 119 P CA -0.192 62.608 63.100 -0.501 0.000 0.777 119 P CB 0.452 31.848 31.700 -0.507 0.000 0.875 120 R N 1.348 121.715 120.500 -0.222 0.000 2.489 120 R HA 0.219 4.559 4.340 -0.000 0.000 0.287 120 R C 0.468 176.684 176.300 -0.140 0.000 1.053 120 R CA 0.425 56.450 56.100 -0.124 0.000 1.036 120 R CB -0.378 29.884 30.300 -0.065 0.000 0.966 120 R HN 0.586 nan 8.270 nan 0.000 0.432 121 T N -1.476 113.031 114.554 -0.078 0.000 2.932 121 T HA 0.555 4.905 4.350 -0.000 0.000 0.289 121 T C 0.356 175.025 174.700 -0.053 0.000 1.039 121 T CA -0.834 61.238 62.100 -0.046 0.000 1.024 121 T CB 2.037 70.922 68.868 0.028 0.000 1.090 121 T HN 0.545 nan 8.240 nan 0.000 0.496 122 T N -0.954 113.562 114.554 -0.063 0.000 2.949 122 T HA 0.501 4.851 4.350 -0.000 0.000 0.287 122 T C 1.517 176.114 174.700 -0.171 0.000 1.034 122 T CA -1.171 60.864 62.100 -0.108 0.000 1.018 122 T CB 0.679 69.488 68.868 -0.097 0.000 1.135 122 T HN 0.429 nan 8.240 nan 0.000 0.532 123 I N 0.617 121.017 120.570 -0.283 0.000 2.194 123 I HA -0.169 4.001 4.170 -0.000 0.000 0.246 123 I C 2.747 178.648 176.117 -0.360 0.000 1.093 123 I CA 1.547 62.515 61.300 -0.553 0.000 1.355 123 I CB -1.161 36.441 38.000 -0.663 0.000 1.046 123 I HN 0.740 nan 8.210 nan 0.000 0.413 124 R N 0.622 120.979 120.500 -0.239 0.000 2.105 124 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 124 R C 1.894 178.127 176.300 -0.110 0.000 1.135 124 R CA 1.440 57.423 56.100 -0.196 0.000 0.967 124 R CB -0.325 29.871 30.300 -0.174 0.000 0.861 124 R HN 0.424 nan 8.270 nan 0.000 0.442 125 D N 0.711 121.082 120.400 -0.048 0.000 2.097 125 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 125 D C 1.481 177.771 176.300 -0.017 0.000 0.989 125 D CA 1.181 55.237 54.000 0.093 0.000 0.827 125 D CB -0.288 40.579 40.800 0.113 0.000 0.966 125 D HN 0.144 nan 8.370 nan 0.000 0.456 126 D N 0.255 120.586 120.400 -0.115 0.000 2.104 126 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 126 D C 2.305 178.352 176.300 -0.421 0.000 0.994 126 D CA 0.525 54.347 54.000 -0.296 0.000 0.830 126 D CB -0.293 40.463 40.800 -0.072 0.000 0.959 126 D HN 0.059 nan 8.370 nan 0.000 0.452 127 V N 0.714 120.471 119.914 -0.262 0.000 2.407 127 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 127 V C 2.498 178.410 176.094 -0.304 0.000 1.055 127 V CA 1.487 63.500 62.300 -0.479 0.000 1.049 127 V CB -0.286 31.117 31.823 -0.700 0.000 0.662 127 V HN 0.024 nan 8.190 nan 0.000 0.455 128 R N -0.458 119.991 120.500 -0.084 0.000 2.062 128 R HA 0.020 4.360 4.340 -0.000 0.000 0.229 128 R C 2.194 178.559 176.300 0.110 0.000 1.128 128 R CA 1.487 57.685 56.100 0.163 0.000 0.960 128 R CB -0.427 30.086 30.300 0.355 0.000 0.855 128 R HN 0.495 nan 8.270 nan 0.000 0.432 129 I N -0.159 120.269 120.570 -0.236 0.000 2.546 129 I HA -0.249 3.921 4.170 -0.000 0.000 0.255 129 I C 1.391 177.499 176.117 -0.015 0.000 1.163 129 I CA 1.354 62.356 61.300 -0.497 0.000 1.457 129 I CB 0.006 37.334 38.000 -1.119 0.000 1.092 129 I HN 0.363 nan 8.210 nan 0.000 0.434 130 H N -0.555 118.523 119.070 0.014 0.000 2.395 130 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 130 H C 2.233 177.731 175.328 0.283 0.000 1.070 130 H CA 0.790 56.952 56.048 0.190 0.000 1.356 130 H CB 0.127 30.136 29.762 0.411 0.000 1.401 130 H HN 0.152 nan 8.280 nan 0.000 0.524 131 R N 1.677 122.407 120.500 0.384 0.000 2.094 131 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 131 R C 2.152 178.550 176.300 0.163 0.000 1.137 131 R CA 1.783 58.068 56.100 0.309 0.000 0.943 131 R CB -0.537 29.795 30.300 0.053 0.000 0.850 131 R HN 0.381 nan 8.270 nan 0.000 0.433 132 Q N -0.566 119.307 119.800 0.122 0.000 2.133 132 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 132 Q C 2.080 178.124 176.000 0.074 0.000 0.991 132 Q CA 2.152 58.010 55.803 0.093 0.000 0.867 132 Q CB -0.208 28.600 28.738 0.117 0.000 0.911 132 Q HN 0.256 nan 8.270 nan 0.000 0.417 133 V N 1.025 120.985 119.914 0.077 0.000 2.358 133 V HA -0.247 3.872 4.120 -0.000 0.000 0.246 133 V C 2.208 178.288 176.094 -0.024 0.000 1.047 133 V CA 1.425 63.729 62.300 0.008 0.000 1.035 133 V CB -0.504 31.295 31.823 -0.040 0.000 0.658 133 V HN 0.357 nan 8.190 nan 0.000 0.452 134 L N -0.263 120.991 121.223 0.053 0.000 2.046 134 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 134 L C 2.422 179.332 176.870 0.067 0.000 1.077 134 L CA 1.571 56.455 54.840 0.072 0.000 0.747 134 L CB -0.863 41.312 42.059 0.194 0.000 0.896 134 L HN 0.344 nan 8.230 nan 0.000 0.432 135 D N 0.343 120.785 120.400 0.069 0.000 2.104 135 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 135 D C 2.307 178.615 176.300 0.014 0.000 0.994 135 D CA 1.318 55.337 54.000 0.032 0.000 0.830 135 D CB -0.160 40.643 40.800 0.005 0.000 0.959 135 D HN 0.205 nan 8.370 nan 0.000 0.452 136 R N -0.138 120.369 120.500 0.012 0.000 2.189 136 R HA 0.053 4.393 4.340 -0.000 0.000 0.223 136 R C 2.137 178.431 176.300 -0.010 0.000 1.092 136 R CA 0.397 56.501 56.100 0.006 0.000 0.989 136 R CB -0.100 30.210 30.300 0.017 0.000 0.876 136 R HN 0.224 nan 8.270 nan 0.000 0.457 137 L N -0.868 120.337 121.223 -0.030 0.000 2.554 137 L HA 0.185 4.525 4.340 -0.000 0.000 0.226 137 L C 1.050 177.882 176.870 -0.064 0.000 1.137 137 L CA 0.418 55.228 54.840 -0.050 0.000 0.863 137 L CB 0.153 42.169 42.059 -0.071 0.000 0.985 137 L HN 0.442 nan 8.230 nan 0.000 0.451 138 G N 0.311 109.091 108.800 -0.034 0.000 2.137 138 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.237 138 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.237 138 G C 0.191 175.070 174.900 -0.036 0.000 1.002 138 G CA -0.033 45.046 45.100 -0.035 0.000 0.702 138 G HN 0.086 nan 8.290 nan 0.000 0.515 139 V N 0.666 120.576 119.914 -0.006 0.000 2.529 139 V HA 0.224 4.344 4.120 -0.000 0.000 0.292 139 V C 1.779 177.925 176.094 0.086 0.000 1.028 139 V CA 1.065 63.380 62.300 0.025 0.000 1.074 139 V CB 1.256 33.129 31.823 0.082 0.000 0.958 139 V HN 0.522 nan 8.190 nan 0.000 0.481 140 R N 3.249 123.786 120.500 0.061 0.000 2.075 140 R HA 0.126 4.466 4.340 -0.000 0.000 0.220 140 R C 0.839 177.237 176.300 0.162 0.000 1.118 140 R CA 0.707 56.866 56.100 0.098 0.000 0.986 140 R CB 0.339 30.669 30.300 0.049 0.000 0.884 140 R HN 0.805 nan 8.270 nan 0.000 0.439 141 Q N -0.156 119.672 119.800 0.047 0.000 2.416 141 Q HA 0.375 4.715 4.340 -0.000 0.000 0.281 141 Q C -1.727 174.153 176.000 -0.201 0.000 1.067 141 Q CA -0.694 55.069 55.803 -0.066 0.000 0.809 141 Q CB 2.192 30.926 28.738 -0.007 0.000 1.418 141 Q HN 0.152 nan 8.270 nan 0.000 0.411 142 I N 2.703 123.042 120.570 -0.385 0.000 2.330 142 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 142 I C 0.817 176.820 176.117 -0.189 0.000 1.001 142 I CA -0.166 60.944 61.300 -0.317 0.000 1.193 142 I CB 1.709 39.417 38.000 -0.487 0.000 1.345 142 I HN 0.898 nan 8.210 nan 0.000 0.461 143 A N 5.346 128.091 122.820 -0.126 0.000 1.933 143 A HA 0.355 4.675 4.320 -0.000 0.000 0.218 143 A C 1.057 178.554 177.584 -0.145 0.000 1.175 143 A CA 1.550 53.526 52.037 -0.103 0.000 0.628 143 A CB -0.062 18.903 19.000 -0.058 0.000 0.814 143 A HN 0.805 nan 8.150 nan 0.000 0.444 144 A N -2.045 120.668 122.820 -0.178 0.000 2.594 144 A HA 0.529 4.848 4.320 -0.000 0.000 0.296 144 A C -0.982 176.506 177.584 -0.159 0.000 1.061 144 A CA 0.228 52.186 52.037 -0.131 0.000 0.689 144 A CB 0.682 19.603 19.000 -0.133 0.000 1.280 144 A HN 1.346 nan 8.150 nan 0.000 0.406 145 V N 2.043 121.898 119.914 -0.097 0.000 2.459 145 V HA 0.808 4.928 4.120 -0.000 0.000 0.295 145 V C -1.172 174.929 176.094 0.012 0.000 1.029 145 V CA -0.379 61.844 62.300 -0.129 0.000 0.874 145 V CB 1.391 33.038 31.823 -0.293 0.000 0.985 145 V HN 1.017 nan 8.190 nan 0.000 0.438 146 V N 6.019 125.951 119.914 0.029 0.000 2.487 146 V HA 0.970 5.090 4.120 -0.000 0.000 0.298 146 V C 0.488 176.703 176.094 0.202 0.000 1.028 146 V CA 0.237 62.626 62.300 0.150 0.000 0.860 146 V CB 1.345 33.315 31.823 0.245 0.000 0.991 146 V HN 1.263 nan 8.190 nan 0.000 0.427 147 G N 2.655 111.585 108.800 0.217 0.000 2.759 147 G HA2 0.737 4.697 3.960 -0.000 0.000 0.297 147 G HA3 0.737 4.697 3.960 -0.000 0.000 0.297 147 G C -1.211 173.736 174.900 0.078 0.000 1.434 147 G CA -0.098 45.116 45.100 0.190 0.000 0.980 147 G HN 1.060 nan 8.290 nan 0.000 0.531 148 A N 1.302 124.046 122.820 -0.127 0.000 2.324 148 A HA 0.943 5.263 4.320 -0.000 0.000 0.330 148 A C 0.849 178.116 177.584 -0.527 0.000 1.165 148 A CA 0.680 52.395 52.037 -0.537 0.000 0.813 148 A CB 1.203 19.361 19.000 -1.403 0.000 1.197 148 A HN 2.500 nan 8.150 nan 0.000 0.484 149 S N 0.784 116.254 115.700 -0.383 0.000 4.120 149 S HA -0.328 4.142 4.470 -0.000 0.000 0.625 149 S C 1.629 176.178 174.600 -0.085 0.000 1.925 149 S CA 1.878 59.977 58.200 -0.167 0.000 4.213 149 S CB -1.783 61.431 63.200 0.024 0.000 0.206 149 S HN 1.694 nan 8.310 nan 0.000 0.523 150 M N 1.418 121.072 119.600 0.090 0.000 2.082 150 M HA -0.046 4.434 4.480 -0.000 0.000 0.258 150 M C 1.960 178.296 176.300 0.060 0.000 1.069 150 M CA 2.792 58.148 55.300 0.093 0.000 1.102 150 M CB -1.059 31.543 32.600 0.004 0.000 1.336 150 M HN 0.712 nan 8.290 nan 0.000 0.404 151 G N -1.161 107.695 108.800 0.092 0.000 2.535 151 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.218 151 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.218 151 G C 1.264 176.259 174.900 0.158 0.000 1.122 151 G CA 0.728 45.941 45.100 0.188 0.000 0.769 151 G HN 0.659 nan 8.290 nan 0.000 0.549 152 G N 0.321 109.146 108.800 0.042 0.000 2.551 152 G HA2 0.015 3.975 3.960 -0.000 0.000 0.216 152 G HA3 0.015 3.975 3.960 -0.000 0.000 0.216 152 G C 1.748 176.670 174.900 0.038 0.000 1.137 152 G CA 0.463 45.590 45.100 0.046 0.000 0.798 152 G HN 0.441 nan 8.290 nan 0.000 0.536 153 M N -0.184 119.367 119.600 -0.081 0.000 2.123 153 M HA 0.046 4.526 4.480 -0.000 0.000 0.263 153 M C 2.321 178.513 176.300 -0.182 0.000 1.069 153 M CA 1.171 56.270 55.300 -0.334 0.000 1.133 153 M CB -0.439 31.642 32.600 -0.864 0.000 1.356 153 M HN 0.205 nan 8.290 nan 0.000 0.415 154 H N -0.051 118.965 119.070 -0.090 0.000 2.353 154 H HA -0.127 4.429 4.556 -0.000 0.000 0.298 154 H C 2.211 177.749 175.328 0.350 0.000 1.103 154 H CA 2.174 58.278 56.048 0.094 0.000 1.293 154 H CB -0.752 29.122 29.762 0.187 0.000 1.372 154 H HN 0.311 nan 8.280 nan 0.000 0.501 155 T N 0.567 115.382 114.554 0.435 0.000 2.720 155 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 155 T C 2.126 177.037 174.700 0.350 0.000 1.037 155 T CA 1.289 63.627 62.100 0.398 0.000 1.144 155 T CB -0.306 68.705 68.868 0.237 0.000 0.864 155 T HN 0.200 nan 8.240 nan 0.000 0.444 156 L N 0.542 121.927 121.223 0.269 0.000 2.109 156 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 156 L C 2.863 179.961 176.870 0.380 0.000 1.086 156 L CA 0.963 55.968 54.840 0.276 0.000 0.760 156 L CB -0.399 41.819 42.059 0.264 0.000 0.910 156 L HN 0.147 nan 8.230 nan 0.000 0.437 157 E N -0.524 119.849 120.200 0.288 0.000 2.106 157 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 157 E C 1.998 178.701 176.600 0.170 0.000 0.984 157 E CA 1.154 57.664 56.400 0.185 0.000 0.806 157 E CB -0.226 29.435 29.700 -0.066 0.000 0.750 157 E HN 0.528 nan 8.360 nan 0.000 0.458 158 W N 1.371 122.783 121.300 0.185 0.000 2.350 158 W HA -0.179 4.481 4.660 -0.000 0.000 0.289 158 W C 2.475 179.132 176.519 0.230 0.000 1.215 158 W CA 1.407 58.901 57.345 0.249 0.000 1.236 158 W CB -0.263 29.368 29.460 0.285 0.000 1.130 158 W HN 0.078 nan 8.180 nan 0.000 0.541 159 A N -0.980 122.056 122.820 0.360 0.000 2.019 159 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 159 A C 1.451 179.048 177.584 0.022 0.000 1.164 159 A CA 1.017 53.138 52.037 0.139 0.000 0.644 159 A CB -1.113 17.849 19.000 -0.063 0.000 0.805 159 A HN 0.308 nan 8.150 nan 0.000 0.449 160 F N -1.695 118.277 119.950 0.037 0.000 2.802 160 F HA 0.154 4.681 4.527 -0.000 0.000 0.300 160 F C 1.317 177.083 175.800 -0.057 0.000 1.168 160 F CA 0.146 58.120 58.000 -0.043 0.000 1.433 160 F CB -0.415 38.508 39.000 -0.129 0.000 1.115 160 F HN 0.241 nan 8.300 nan 0.000 0.582 161 F N 0.373 120.497 119.950 0.289 0.000 2.502 161 F HA 0.209 4.736 4.527 -0.000 0.000 0.298 161 F C 1.563 177.499 175.800 0.226 0.000 1.111 161 F CA 0.537 58.696 58.000 0.265 0.000 1.445 161 F CB -0.357 38.901 39.000 0.430 0.000 1.081 161 F HN 0.019 nan 8.300 nan 0.000 0.558 162 G N 0.277 109.273 108.800 0.327 0.000 2.619 162 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 162 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 162 G C -2.398 172.618 174.900 0.194 0.000 1.256 162 G CA -0.662 44.558 45.100 0.200 0.000 0.826 162 G HN -0.109 nan 8.290 nan 0.000 0.619 163 P HA 0.060 nan 4.420 nan 0.000 0.237 163 P C 1.105 178.464 177.300 0.100 0.000 1.178 163 P CA 1.193 64.348 63.100 0.092 0.000 0.766 163 P CB 0.410 32.144 31.700 0.058 0.000 0.876 164 E N -0.782 119.498 120.200 0.134 0.000 2.086 164 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 164 E C 1.788 178.498 176.600 0.185 0.000 0.975 164 E CA 0.906 57.386 56.400 0.133 0.000 0.813 164 E CB -0.783 28.993 29.700 0.128 0.000 0.768 164 E HN 0.127 nan 8.360 nan 0.000 0.457 165 Y N -0.479 119.881 120.300 0.101 0.000 2.347 165 Y HA 0.270 4.820 4.550 -0.000 0.000 0.294 165 Y C -0.036 175.935 175.900 0.118 0.000 1.117 165 Y CA 0.481 58.639 58.100 0.097 0.000 1.184 165 Y CB 0.669 39.186 38.460 0.095 0.000 1.047 165 Y HN -0.186 nan 8.280 nan 0.000 0.546 166 V N 3.215 123.174 119.914 0.075 0.000 2.326 166 V HA 0.275 4.395 4.120 -0.000 0.000 0.281 166 V C 0.506 176.615 176.094 0.026 0.000 1.015 166 V CA -0.528 61.772 62.300 0.000 0.000 0.823 166 V CB 1.374 33.318 31.823 0.201 0.000 1.009 166 V HN 0.239 nan 8.190 nan 0.000 0.436 167 R N 2.564 123.047 120.500 -0.029 0.000 2.153 167 R HA 0.191 4.531 4.340 -0.000 0.000 0.218 167 R C 0.155 176.455 176.300 0.000 0.000 1.072 167 R CA 0.661 56.753 56.100 -0.012 0.000 0.990 167 R CB 0.341 30.617 30.300 -0.040 0.000 0.889 167 R HN 0.496 nan 8.270 nan 0.000 0.452 168 K N 0.411 120.818 120.400 0.011 0.000 2.551 168 K HA 0.412 4.732 4.320 -0.000 0.000 0.269 168 K C -1.187 175.499 176.600 0.144 0.000 0.949 168 K CA -0.642 55.702 56.287 0.094 0.000 0.849 168 K CB 2.710 35.212 32.500 0.004 0.000 1.411 168 K HN -0.060 nan 8.250 nan 0.000 0.432 169 I N -1.974 118.731 120.570 0.224 0.000 2.689 169 I HA 0.619 4.789 4.170 -0.000 0.000 0.299 169 I C -0.806 175.405 176.117 0.155 0.000 1.059 169 I CA -1.117 60.285 61.300 0.170 0.000 1.055 169 I CB 2.142 40.220 38.000 0.131 0.000 1.243 169 I HN 0.171 nan 8.210 nan 0.000 0.425 170 V N 5.205 125.189 119.914 0.117 0.000 2.315 170 V HA 0.378 4.498 4.120 -0.000 0.000 0.265 170 V C -2.346 173.796 176.094 0.080 0.000 1.019 170 V CA -1.224 61.102 62.300 0.042 0.000 0.824 170 V CB 0.830 32.695 31.823 0.071 0.000 1.072 170 V HN 0.656 nan 8.190 nan 0.000 0.448 171 P HA 0.444 nan 4.420 nan 0.000 0.281 171 P C -0.668 176.709 177.300 0.129 0.000 1.252 171 P CA 0.007 63.170 63.100 0.105 0.000 0.778 171 P CB 1.535 33.298 31.700 0.105 0.000 0.895 172 I N 1.815 122.459 120.570 0.123 0.000 2.478 172 I HA 0.426 4.596 4.170 -0.000 0.000 0.287 172 I C 0.098 176.301 176.117 0.143 0.000 1.042 172 I CA -1.056 60.331 61.300 0.146 0.000 1.067 172 I CB 1.844 39.898 38.000 0.090 0.000 1.233 172 I HN 0.460 nan 8.210 nan 0.000 0.431 173 A N 3.384 126.425 122.820 0.369 0.000 2.475 173 A HA -0.128 4.192 4.320 -0.000 0.000 0.295 173 A C 0.128 177.843 177.584 0.219 0.000 1.457 173 A CA 1.401 53.726 52.037 0.479 0.000 0.734 173 A CB -1.586 17.659 19.000 0.408 0.000 1.118 173 A HN 0.866 nan 8.150 nan 0.000 0.400 174 T N -1.160 113.508 114.554 0.190 0.000 2.645 174 T HA 0.849 5.199 4.350 -0.000 0.000 0.300 174 T C -0.185 174.389 174.700 -0.211 0.000 1.210 174 T CA 0.724 62.605 62.100 -0.366 0.000 1.034 174 T CB 1.360 70.140 68.868 -0.146 0.000 1.537 174 T HN 2.117 nan 8.240 nan 0.000 0.492 175 S N -0.870 114.787 115.700 -0.071 0.000 2.661 175 S HA 0.501 4.971 4.470 -0.000 0.000 0.285 175 S C 0.619 175.355 174.600 0.226 0.000 1.138 175 S CA -0.576 57.700 58.200 0.128 0.000 0.855 175 S CB 1.095 64.499 63.200 0.340 0.000 1.136 175 S HN 0.793 nan 8.310 nan 0.000 0.484 176 C N 0.664 120.039 119.300 0.124 0.000 2.590 176 C HA 0.442 4.901 4.460 -0.000 0.000 0.272 176 C C 1.120 175.953 174.990 -0.262 0.000 1.338 176 C CA 0.116 59.153 59.018 0.032 0.000 1.746 176 C CB -1.207 26.529 27.740 -0.006 0.000 2.020 176 C HN 0.919 nan 8.230 nan 0.000 0.531 177 R N -0.765 119.655 120.500 -0.134 0.000 2.728 177 R HA 0.441 4.781 4.340 -0.000 0.000 0.274 177 R C -1.302 175.044 176.300 0.076 0.000 1.030 177 R CA -0.646 55.323 56.100 -0.218 0.000 0.876 177 R CB 0.312 30.505 30.300 -0.178 0.000 1.259 177 R HN -0.084 nan 8.270 nan 0.000 0.468 178 Q N 1.565 121.422 119.800 0.094 0.000 2.330 178 Q HA 0.224 4.564 4.340 -0.000 0.000 0.279 178 Q C -0.840 175.224 176.000 0.107 0.000 1.024 178 Q CA 0.502 56.391 55.803 0.143 0.000 0.900 178 Q CB 0.890 29.705 28.738 0.127 0.000 1.221 178 Q HN 0.668 nan 8.270 nan 0.000 0.396 179 S N 1.496 117.275 115.700 0.131 0.000 2.621 179 S HA 0.667 5.137 4.470 -0.000 0.000 0.302 179 S C 0.966 175.649 174.600 0.138 0.000 1.093 179 S CA -0.501 57.775 58.200 0.128 0.000 1.017 179 S CB 1.557 64.850 63.200 0.156 0.000 1.077 179 S HN 0.749 nan 8.310 nan 0.000 0.517 180 G N 0.200 109.078 108.800 0.131 0.000 2.432 180 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.219 180 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.219 180 G C 1.066 176.071 174.900 0.175 0.000 1.135 180 G CA 0.239 45.411 45.100 0.121 0.000 0.767 180 G HN 0.824 nan 8.290 nan 0.000 0.550 181 W N 0.524 121.825 121.300 0.003 0.000 2.353 181 W HA -0.210 4.450 4.660 -0.000 0.000 0.319 181 W C 2.343 178.925 176.519 0.104 0.000 1.207 181 W CA 1.446 58.806 57.345 0.025 0.000 1.291 181 W CB -0.471 29.022 29.460 0.054 0.000 1.159 181 W HN 0.255 nan 8.180 nan 0.000 0.478 182 C N 0.689 120.092 119.300 0.171 0.000 2.425 182 C HA -0.095 4.365 4.460 -0.000 0.000 0.277 182 C C 3.083 178.178 174.990 0.175 0.000 1.280 182 C CA 1.448 60.521 59.018 0.092 0.000 1.744 182 C CB -1.655 26.099 27.740 0.024 0.000 1.989 182 C HN 0.496 nan 8.230 nan 0.000 0.491 183 A N 0.620 123.515 122.820 0.125 0.000 1.933 183 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 183 A C 2.354 179.970 177.584 0.054 0.000 1.175 183 A CA 2.022 54.130 52.037 0.119 0.000 0.628 183 A CB -0.773 18.282 19.000 0.091 0.000 0.814 183 A HN 0.563 nan 8.150 nan 0.000 0.444 184 A N -1.314 121.472 122.820 -0.057 0.000 1.873 184 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 184 A C 2.008 179.402 177.584 -0.317 0.000 1.186 184 A CA 1.249 53.156 52.037 -0.217 0.000 0.616 184 A CB -0.929 17.866 19.000 -0.343 0.000 0.823 184 A HN 0.734 nan 8.150 nan 0.000 0.442 185 W N -1.192 119.887 121.300 -0.368 0.000 2.335 185 W HA -0.153 4.507 4.660 -0.000 0.000 0.311 185 W C 2.033 178.267 176.519 -0.475 0.000 1.213 185 W CA 0.986 58.012 57.345 -0.532 0.000 1.274 185 W CB -0.471 28.499 29.460 -0.817 0.000 1.148 185 W HN 0.365 nan 8.180 nan 0.000 0.498 186 F N -0.251 119.723 119.950 0.040 0.000 2.259 186 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 186 F C 2.345 178.152 175.800 0.013 0.000 1.088 186 F CA 1.502 59.521 58.000 0.030 0.000 1.358 186 F CB -0.734 38.286 39.000 0.033 0.000 1.040 186 F HN -0.200 nan 8.300 nan 0.000 0.505 187 E N 0.458 120.738 120.200 0.133 0.000 2.051 187 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 187 E C 2.043 178.629 176.600 -0.023 0.000 0.991 187 E CA 2.137 58.573 56.400 0.060 0.000 0.799 187 E CB -0.678 29.053 29.700 0.051 0.000 0.748 187 E HN 0.199 nan 8.360 nan 0.000 0.449 188 T N 0.955 115.470 114.554 -0.065 0.000 2.665 188 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 188 T C 1.818 176.471 174.700 -0.079 0.000 1.035 188 T CA 1.879 63.923 62.100 -0.093 0.000 1.151 188 T CB -0.337 68.443 68.868 -0.146 0.000 0.862 188 T HN 0.324 nan 8.240 nan 0.000 0.438 189 Q N 0.324 120.098 119.800 -0.044 0.000 2.061 189 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 189 Q C 2.694 178.660 176.000 -0.057 0.000 0.984 189 Q CA 1.306 57.099 55.803 -0.016 0.000 0.846 189 Q CB -0.179 28.614 28.738 0.092 0.000 0.902 189 Q HN 0.445 nan 8.270 nan 0.000 0.421 190 R N 0.515 120.954 120.500 -0.102 0.000 2.081 190 R HA -0.151 4.188 4.340 -0.000 0.000 0.235 190 R C 2.295 178.072 176.300 -0.872 0.000 1.131 190 R CA 1.413 57.252 56.100 -0.433 0.000 0.960 190 R CB -0.161 29.887 30.300 -0.421 0.000 0.856 190 R HN 0.404 nan 8.270 nan 0.000 0.436 191 Q N -0.189 119.310 119.800 -0.502 0.000 2.181 191 Q HA -0.198 4.142 4.340 -0.000 0.000 0.205 191 Q C 2.323 178.214 176.000 -0.182 0.000 0.980 191 Q CA 1.473 57.117 55.803 -0.264 0.000 0.862 191 Q CB -0.253 28.459 28.738 -0.044 0.000 0.905 191 Q HN 0.434 nan 8.270 nan 0.000 0.429 192 C N 0.239 119.433 119.300 -0.177 0.000 2.413 192 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 192 C C 2.486 177.385 174.990 -0.152 0.000 1.265 192 C CA 0.471 59.414 59.018 -0.125 0.000 1.752 192 C CB -0.860 26.813 27.740 -0.112 0.000 1.998 192 C HN 0.456 nan 8.230 nan 0.000 0.489 193 I N -0.603 119.807 120.570 -0.267 0.000 2.233 193 I HA -0.152 4.018 4.170 -0.000 0.000 0.243 193 I C 2.401 178.279 176.117 -0.399 0.000 1.093 193 I CA 1.406 62.511 61.300 -0.325 0.000 1.380 193 I CB -0.534 37.241 38.000 -0.374 0.000 1.067 193 I HN 0.221 nan 8.210 nan 0.000 0.413 194 Y N 0.991 121.037 120.300 -0.423 0.000 2.193 194 Y HA -0.276 4.274 4.550 -0.000 0.000 0.285 194 Y C 2.190 178.076 175.900 -0.024 0.000 1.166 194 Y CA 0.857 58.783 58.100 -0.290 0.000 1.181 194 Y CB -1.163 37.248 38.460 -0.081 0.000 0.976 194 Y HN 0.260 nan 8.280 nan 0.000 0.520 195 D N -0.635 119.828 120.400 0.104 0.000 2.347 195 D HA -0.059 4.581 4.640 -0.000 0.000 0.213 195 D C 0.233 176.582 176.300 0.083 0.000 0.985 195 D CA 0.433 54.491 54.000 0.097 0.000 0.879 195 D CB -0.242 40.590 40.800 0.053 0.000 0.919 195 D HN 0.245 nan 8.370 nan 0.000 0.526 196 D N 1.392 121.833 120.400 0.069 0.000 2.371 196 D HA -0.006 4.634 4.640 -0.000 0.000 0.256 196 D C -1.393 174.988 176.300 0.136 0.000 1.193 196 D CA -1.581 52.463 54.000 0.072 0.000 0.881 196 D CB 1.826 42.646 40.800 0.034 0.000 1.143 196 D HN -0.023 nan 8.370 nan 0.000 0.473 197 P HA -0.124 nan 4.420 nan 0.000 0.222 197 P C 0.807 178.177 177.300 0.116 0.000 1.147 197 P CA 0.888 64.050 63.100 0.105 0.000 0.790 197 P CB 0.322 32.063 31.700 0.068 0.000 0.780 198 K N -1.455 119.008 120.400 0.105 0.000 2.504 198 K HA -0.120 4.200 4.320 -0.000 0.000 0.195 198 K C 2.008 178.706 176.600 0.163 0.000 1.036 198 K CA 0.478 56.826 56.287 0.101 0.000 0.984 198 K CB -0.444 32.086 32.500 0.049 0.000 0.788 198 K HN 0.230 nan 8.250 nan 0.000 0.488 199 Y N 1.022 121.368 120.300 0.077 0.000 2.286 199 Y HA -0.048 4.502 4.550 -0.000 0.000 0.293 199 Y C 0.435 176.488 175.900 0.254 0.000 1.124 199 Y CA 0.607 58.798 58.100 0.152 0.000 1.178 199 Y CB 0.232 38.783 38.460 0.151 0.000 1.010 199 Y HN -0.086 nan 8.280 nan 0.000 0.536 200 L N 2.444 123.702 121.223 0.058 0.000 3.739 200 L HA -0.392 3.948 4.340 -0.000 0.000 0.442 200 L C -0.187 176.542 176.870 -0.236 0.000 1.241 200 L CA 0.925 55.741 54.840 -0.041 0.000 0.819 200 L CB -1.718 40.350 42.059 0.014 0.000 1.679 200 L HN 0.492 nan 8.230 nan 0.000 0.889 201 D N -0.517 119.623 120.400 -0.432 0.000 3.059 201 D HA -0.222 4.418 4.640 -0.000 0.000 0.220 201 D C 1.297 177.230 176.300 -0.612 0.000 1.169 201 D CA 2.004 55.734 54.000 -0.449 0.000 0.902 201 D CB -0.892 39.817 40.800 -0.151 0.000 1.116 201 D HN 1.003 nan 8.370 nan 0.000 0.417 202 G N -0.346 107.860 108.800 -0.990 0.000 2.179 202 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 202 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 202 G C 0.562 175.248 174.900 -0.356 0.000 0.990 202 G CA 0.386 45.231 45.100 -0.426 0.000 0.646 202 G HN 0.370 nan 8.290 nan 0.000 0.517 203 E N 0.153 120.187 120.200 -0.277 0.000 2.465 203 E HA 0.167 4.517 4.350 -0.000 0.000 0.191 203 E C 0.967 177.453 176.600 -0.190 0.000 1.053 203 E CA -0.181 56.087 56.400 -0.221 0.000 0.869 203 E CB -0.258 29.367 29.700 -0.125 0.000 0.977 203 E HN 0.821 nan 8.360 nan 0.000 0.483 204 Y N 0.741 121.006 120.300 -0.059 0.000 2.550 204 Y HA 0.142 4.692 4.550 -0.000 0.000 0.343 204 Y C 0.405 176.312 175.900 0.013 0.000 1.245 204 Y CA -1.400 56.697 58.100 -0.006 0.000 1.462 204 Y CB 0.112 38.593 38.460 0.036 0.000 1.340 204 Y HN -0.252 nan 8.280 nan 0.000 0.604 205 D N 1.666 122.175 120.400 0.181 0.000 2.389 205 D HA 0.007 4.647 4.640 -0.000 0.000 0.247 205 D C 0.778 177.234 176.300 0.261 0.000 1.128 205 D CA -0.094 53.981 54.000 0.125 0.000 0.884 205 D CB 1.443 42.295 40.800 0.087 0.000 1.194 205 D HN 0.629 nan 8.370 nan 0.000 0.441 206 V N 3.312 123.326 119.914 0.167 0.000 2.688 206 V HA -0.157 3.963 4.120 -0.000 0.000 0.256 206 V C 0.704 176.910 176.094 0.188 0.000 1.084 206 V CA 1.875 64.321 62.300 0.244 0.000 1.103 206 V CB -0.276 31.633 31.823 0.143 0.000 0.688 206 V HN 0.615 nan 8.190 nan 0.000 0.480 207 D N -0.645 119.821 120.400 0.109 0.000 2.369 207 D HA 0.120 4.760 4.640 -0.000 0.000 0.211 207 D C 0.246 176.584 176.300 0.063 0.000 1.077 207 D CA 0.305 54.337 54.000 0.053 0.000 0.842 207 D CB 0.420 41.226 40.800 0.010 0.000 0.947 207 D HN 0.470 nan 8.370 nan 0.000 0.509 208 D N 1.110 121.575 120.400 0.108 0.000 2.886 208 D HA 0.048 4.688 4.640 -0.000 0.000 0.355 208 D C 0.021 176.362 176.300 0.068 0.000 1.274 208 D CA -0.335 53.714 54.000 0.081 0.000 0.836 208 D CB 0.254 41.104 40.800 0.084 0.000 1.109 208 D HN -0.189 nan 8.370 nan 0.000 0.488 209 Q N 0.839 120.635 119.800 -0.006 0.000 2.479 209 Q HA 0.122 4.462 4.340 -0.000 0.000 0.267 209 Q C -1.930 173.942 176.000 -0.213 0.000 1.071 209 Q CA -0.983 54.676 55.803 -0.239 0.000 0.935 209 Q CB 0.118 28.765 28.738 -0.151 0.000 1.295 209 Q HN 0.315 nan 8.270 nan 0.000 0.476 210 P HA 0.026 nan 4.420 nan 0.000 0.237 210 P C 0.658 177.897 177.300 -0.103 0.000 1.788 210 P CA 0.179 63.204 63.100 -0.125 0.000 1.061 210 P CB -0.072 31.589 31.700 -0.064 0.000 1.967 211 V N 2.808 122.676 119.914 -0.076 0.000 2.343 211 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 211 V C 2.614 178.682 176.094 -0.045 0.000 1.051 211 V CA 1.726 63.992 62.300 -0.058 0.000 1.036 211 V CB -0.622 31.178 31.823 -0.038 0.000 0.654 211 V HN 0.336 nan 8.190 nan 0.000 0.451 212 R N 0.327 120.805 120.500 -0.036 0.000 2.081 212 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 212 R C 2.403 178.675 176.300 -0.047 0.000 1.131 212 R CA 1.470 57.550 56.100 -0.033 0.000 0.960 212 R CB -1.461 28.827 30.300 -0.021 0.000 0.856 212 R HN 0.565 nan 8.270 nan 0.000 0.436 213 G N 0.855 109.622 108.800 -0.056 0.000 2.418 213 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 213 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 213 G C 1.643 176.487 174.900 -0.095 0.000 1.158 213 G CA 0.327 45.378 45.100 -0.082 0.000 0.771 213 G HN 0.204 nan 8.290 nan 0.000 0.545 214 L N -0.033 121.142 121.223 -0.079 0.000 2.056 214 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 214 L C 2.942 179.815 176.870 0.004 0.000 1.078 214 L CA 1.172 55.985 54.840 -0.046 0.000 0.749 214 L CB -0.370 41.664 42.059 -0.042 0.000 0.901 214 L HN 0.310 nan 8.230 nan 0.000 0.433 215 E N -0.530 119.661 120.200 -0.014 0.000 2.038 215 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 215 E C 2.048 178.600 176.600 -0.081 0.000 1.000 215 E CA 2.054 58.438 56.400 -0.026 0.000 0.803 215 E CB -0.182 29.497 29.700 -0.036 0.000 0.750 215 E HN 0.454 nan 8.360 nan 0.000 0.448 216 T N 0.991 115.493 114.554 -0.087 0.000 2.746 216 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 216 T C 2.015 176.629 174.700 -0.143 0.000 1.039 216 T CA 1.200 63.238 62.100 -0.103 0.000 1.142 216 T CB -0.357 68.463 68.868 -0.080 0.000 0.866 216 T HN 0.275 nan 8.240 nan 0.000 0.444 217 A N 1.934 124.657 122.820 -0.160 0.000 1.892 217 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 217 A C 2.379 179.773 177.584 -0.316 0.000 1.188 217 A CA 1.574 53.487 52.037 -0.207 0.000 0.631 217 A CB -0.545 18.310 19.000 -0.241 0.000 0.822 217 A HN 0.234 nan 8.150 nan 0.000 0.447 218 R N -0.269 119.992 120.500 -0.399 0.000 2.115 218 R HA -0.044 4.296 4.340 -0.000 0.000 0.226 218 R C 2.073 178.145 176.300 -0.379 0.000 1.100 218 R CA 1.422 57.197 56.100 -0.542 0.000 0.980 218 R CB -0.309 29.523 30.300 -0.780 0.000 0.875 218 R HN 0.616 nan 8.270 nan 0.000 0.445 219 K N 0.191 120.430 120.400 -0.268 0.000 2.032 219 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 219 K C 2.168 178.612 176.600 -0.260 0.000 1.048 219 K CA 1.655 57.807 56.287 -0.226 0.000 0.927 219 K CB -0.219 32.185 32.500 -0.159 0.000 0.712 219 K HN 0.137 nan 8.250 nan 0.000 0.441 220 I N 0.891 121.305 120.570 -0.261 0.000 2.163 220 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 220 I C 2.536 178.340 176.117 -0.523 0.000 1.085 220 I CA 1.302 62.420 61.300 -0.303 0.000 1.347 220 I CB -0.430 37.454 38.000 -0.193 0.000 1.044 220 I HN 0.182 nan 8.210 nan 0.000 0.408 221 A N 0.998 123.468 122.820 -0.585 0.000 1.877 221 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 221 A C 2.070 178.947 177.584 -1.178 0.000 1.186 221 A CA 2.029 53.506 52.037 -0.933 0.000 0.620 221 A CB -0.762 17.818 19.000 -0.700 0.000 0.822 221 A HN 0.409 nan 8.150 nan 0.000 0.443 222 N N 0.214 118.501 118.700 -0.688 0.000 2.094 222 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 222 N C 1.562 176.908 175.510 -0.274 0.000 1.023 222 N CA 1.483 54.306 53.050 -0.378 0.000 0.857 222 N CB -0.520 37.839 38.487 -0.213 0.000 1.013 222 N HN 0.530 nan 8.380 nan 0.000 0.426 223 L N 0.458 121.489 121.223 -0.320 0.000 2.179 223 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 223 L C 2.291 178.968 176.870 -0.322 0.000 1.096 223 L CA 1.258 55.961 54.840 -0.229 0.000 0.779 223 L CB -0.767 41.169 42.059 -0.204 0.000 0.922 223 L HN 0.319 nan 8.230 nan 0.000 0.443 224 T N -3.494 110.699 114.554 -0.601 0.000 2.881 224 T HA -0.205 4.145 4.350 -0.000 0.000 0.270 224 T C 1.602 176.181 174.700 -0.201 0.000 1.068 224 T CA 0.957 62.665 62.100 -0.652 0.000 1.131 224 T CB -0.425 67.766 68.868 -1.129 0.000 0.871 224 T HN 0.186 nan 8.240 nan 0.000 0.479 225 Y N 1.561 121.790 120.300 -0.118 0.000 2.544 225 Y HA 0.388 4.938 4.550 -0.000 0.000 0.286 225 Y C 1.597 177.546 175.900 0.082 0.000 1.141 225 Y CA -0.700 57.442 58.100 0.069 0.000 1.299 225 Y CB -0.241 38.257 38.460 0.062 0.000 1.030 225 Y HN 0.216 nan 8.280 nan 0.000 0.543 226 K N 0.283 120.783 120.400 0.166 0.000 2.583 226 K HA 0.556 4.876 4.320 -0.000 0.000 0.263 226 K C 0.400 177.068 176.600 0.113 0.000 1.038 226 K CA -0.239 56.130 56.287 0.136 0.000 1.031 226 K CB 1.108 33.675 32.500 0.110 0.000 1.399 226 K HN 0.071 nan 8.250 nan 0.000 0.531 227 S N -1.312 114.446 115.700 0.097 0.000 2.661 227 S HA 0.295 4.765 4.470 -0.000 0.000 0.285 227 S C 0.763 175.403 174.600 0.067 0.000 1.138 227 S CA -0.788 57.462 58.200 0.083 0.000 0.855 227 S CB 2.289 65.540 63.200 0.085 0.000 1.136 227 S HN 0.638 nan 8.310 nan 0.000 0.484 228 K N 0.712 121.147 120.400 0.058 0.000 2.002 228 K HA 0.053 4.373 4.320 -0.000 0.000 0.209 228 K C -1.073 175.556 176.600 0.049 0.000 1.048 228 K CA 1.562 57.880 56.287 0.052 0.000 0.930 228 K CB -1.405 31.123 32.500 0.046 0.000 0.714 228 K HN 0.441 nan 8.250 nan 0.000 0.438 229 P HA -0.160 nan 4.420 nan 0.000 0.216 229 P C 0.904 178.224 177.300 0.035 0.000 1.150 229 P CA 1.959 65.077 63.100 0.029 0.000 0.843 229 P CB -0.087 31.624 31.700 0.018 0.000 0.787 230 A N -1.122 121.725 122.820 0.046 0.000 1.898 230 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 230 A C 2.110 179.725 177.584 0.052 0.000 1.181 230 A CA 1.693 53.758 52.037 0.047 0.000 0.620 230 A CB -1.291 17.748 19.000 0.066 0.000 0.819 230 A HN 0.034 nan 8.150 nan 0.000 0.442 231 M N -0.052 119.595 119.600 0.077 0.000 2.319 231 M HA -0.058 4.422 4.480 -0.000 0.000 0.265 231 M C 1.009 177.392 176.300 0.138 0.000 1.068 231 M CA 1.108 56.480 55.300 0.120 0.000 1.118 231 M CB -1.282 31.388 32.600 0.117 0.000 1.395 231 M HN 0.310 nan 8.290 nan 0.000 0.435 232 D N 0.135 120.593 120.400 0.097 0.000 2.183 232 D HA -0.087 4.553 4.640 -0.000 0.000 0.203 232 D C 1.932 178.297 176.300 0.109 0.000 0.969 232 D CA 0.856 54.919 54.000 0.105 0.000 0.842 232 D CB -0.022 40.817 40.800 0.065 0.000 0.957 232 D HN 0.451 nan 8.370 nan 0.000 0.484 233 E N 0.254 120.488 120.200 0.056 0.000 2.107 233 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 233 E C 2.104 178.703 176.600 -0.001 0.000 0.982 233 E CA 0.472 56.894 56.400 0.037 0.000 0.809 233 E CB 0.141 29.838 29.700 -0.005 0.000 0.756 233 E HN 0.167 nan 8.360 nan 0.000 0.459 234 R N -0.435 119.993 120.500 -0.119 0.000 2.092 234 R HA -0.002 4.338 4.340 -0.000 0.000 0.231 234 R C 0.045 175.840 176.300 -0.841 0.000 1.119 234 R CA 0.812 56.623 56.100 -0.482 0.000 0.970 234 R CB 0.154 30.116 30.300 -0.564 0.000 0.864 234 R HN -0.004 nan 8.270 nan 0.000 0.440 235 F N 0.162 120.064 119.950 -0.080 0.000 2.562 235 F HA 0.296 4.823 4.527 -0.000 0.000 0.319 235 F C -0.336 175.441 175.800 -0.037 0.000 1.154 235 F CA -1.201 56.717 58.000 -0.136 0.000 0.931 235 F CB 1.725 40.646 39.000 -0.133 0.000 1.198 235 F HN 0.071 nan 8.300 nan 0.000 0.444 236 H N 0.240 119.369 119.070 0.098 0.000 3.017 236 H HA 0.686 5.242 4.556 -0.000 0.000 0.346 236 H C -0.989 174.367 175.328 0.046 0.000 1.286 236 H CA -1.338 54.744 56.048 0.058 0.000 1.120 236 H CB 1.024 30.796 29.762 0.018 0.000 1.860 236 H HN 0.481 nan 8.280 nan 0.000 0.542 269 Q N 0.609 120.228 119.800 -0.302 0.000 2.137 269 Q HA 0.112 4.452 4.340 -0.000 0.000 0.198 269 Q C -1.549 174.248 176.000 -0.338 0.000 0.960 269 Q CA 0.568 56.129 55.803 -0.403 0.000 0.847 269 Q CB -0.390 28.150 28.738 -0.331 0.000 0.915 269 Q HN 0.342 nan 8.270 nan 0.000 0.448 270 P HA 0.028 nan 4.420 nan 0.000 0.277 270 P C 0.537 177.888 177.300 0.085 0.000 1.240 270 P CA 0.232 63.285 63.100 -0.078 0.000 0.798 270 P CB 1.000 32.680 31.700 -0.033 0.000 0.979 271 I N 1.070 121.672 120.570 0.052 0.000 2.315 271 I HA -0.294 3.876 4.170 -0.000 0.000 0.251 271 I C 1.888 178.011 176.117 0.011 0.000 1.125 271 I CA 1.726 63.063 61.300 0.062 0.000 1.392 271 I CB -0.339 37.683 38.000 0.036 0.000 1.065 271 I HN 0.370 nan 8.210 nan 0.000 0.424 272 E N 0.511 120.722 120.200 0.020 0.000 2.265 272 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 272 E C 2.037 178.646 176.600 0.015 0.000 0.996 272 E CA 1.084 57.488 56.400 0.007 0.000 0.832 272 E CB -0.268 29.439 29.700 0.013 0.000 0.756 272 E HN 0.518 nan 8.360 nan 0.000 0.491 273 A N 0.086 122.947 122.820 0.069 0.000 2.169 273 A HA -0.005 4.315 4.320 -0.000 0.000 0.212 273 A C 2.204 179.808 177.584 0.033 0.000 1.153 273 A CA 0.310 52.428 52.037 0.135 0.000 0.756 273 A CB -0.145 19.021 19.000 0.278 0.000 0.813 273 A HN 0.145 nan 8.150 nan 0.000 0.471 274 V N -0.237 119.507 119.914 -0.283 0.000 2.392 274 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 274 V C 2.854 178.835 176.094 -0.188 0.000 1.059 274 V CA 2.341 64.269 62.300 -0.620 0.000 1.051 274 V CB -0.564 30.903 31.823 -0.592 0.000 0.658 274 V HN 0.704 nan 8.190 nan 0.000 0.455 275 S N -0.748 114.898 115.700 -0.090 0.000 2.353 275 S HA -0.244 4.226 4.470 -0.000 0.000 0.222 275 S C 2.342 176.953 174.600 0.019 0.000 1.035 275 S CA 2.310 60.491 58.200 -0.031 0.000 1.025 275 S CB -0.418 62.770 63.200 -0.020 0.000 0.902 275 S HN 0.597 nan 8.310 nan 0.000 0.440 276 S N -0.686 115.048 115.700 0.057 0.000 2.368 276 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 276 S C 1.717 176.413 174.600 0.161 0.000 1.030 276 S CA 1.507 59.764 58.200 0.096 0.000 0.999 276 S CB -0.846 62.412 63.200 0.098 0.000 0.844 276 S HN 0.757 nan 8.310 nan 0.000 0.459 277 Y N 1.869 122.207 120.300 0.064 0.000 2.128 277 Y HA -0.126 4.424 4.550 -0.000 0.000 0.284 277 Y C 1.893 177.856 175.900 0.105 0.000 1.154 277 Y CA 1.994 60.172 58.100 0.130 0.000 1.149 277 Y CB -0.411 38.160 38.460 0.185 0.000 0.976 277 Y HN 0.258 nan 8.280 nan 0.000 0.505 278 L N -0.161 121.021 121.223 -0.068 0.000 2.046 278 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 278 L C 2.693 179.489 176.870 -0.123 0.000 1.077 278 L CA 1.138 55.877 54.840 -0.168 0.000 0.747 278 L CB -0.592 41.423 42.059 -0.072 0.000 0.896 278 L HN 0.141 nan 8.230 nan 0.000 0.432 279 R N -0.531 119.947 120.500 -0.036 0.000 2.081 279 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 279 R C 2.162 178.462 176.300 0.001 0.000 1.131 279 R CA 1.625 57.718 56.100 -0.012 0.000 0.960 279 R CB -0.955 29.360 30.300 0.025 0.000 0.856 279 R HN 0.402 nan 8.270 nan 0.000 0.436 280 Y N 2.029 122.283 120.300 -0.076 0.000 2.163 280 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 280 Y C 2.454 178.305 175.900 -0.082 0.000 1.136 280 Y CA 1.513 59.580 58.100 -0.055 0.000 1.147 280 Y CB -0.010 38.435 38.460 -0.025 0.000 0.987 280 Y HN -0.027 nan 8.280 nan 0.000 0.509 281 Q N 0.403 120.081 119.800 -0.203 0.000 2.061 281 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 281 Q C 2.537 178.407 176.000 -0.217 0.000 0.984 281 Q CA 1.617 57.256 55.803 -0.273 0.000 0.846 281 Q CB -0.858 27.674 28.738 -0.343 0.000 0.902 281 Q HN 0.649 nan 8.270 nan 0.000 0.421 282 A N 0.744 123.461 122.820 -0.171 0.000 1.873 282 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 282 A C 2.131 179.689 177.584 -0.044 0.000 1.186 282 A CA 1.576 53.556 52.037 -0.094 0.000 0.616 282 A CB -0.553 18.390 19.000 -0.096 0.000 0.823 282 A HN 0.347 nan 8.150 nan 0.000 0.442 283 Q N -0.496 119.247 119.800 -0.095 0.000 2.096 283 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 283 Q C 2.162 178.096 176.000 -0.109 0.000 0.982 283 Q CA 1.973 57.724 55.803 -0.086 0.000 0.850 283 Q CB -0.190 28.500 28.738 -0.080 0.000 0.901 283 Q HN 0.718 nan 8.270 nan 0.000 0.422 284 K N -0.046 120.222 120.400 -0.220 0.000 2.063 284 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 284 K C 1.831 178.417 176.600 -0.022 0.000 1.048 284 K CA 1.478 57.643 56.287 -0.202 0.000 0.928 284 K CB -0.207 32.048 32.500 -0.408 0.000 0.713 284 K HN 0.218 nan 8.250 nan 0.000 0.442 285 F N 0.746 120.624 119.950 -0.120 0.000 2.128 285 F HA -0.014 4.513 4.527 -0.000 0.000 0.295 285 F C 1.972 177.772 175.800 -0.000 0.000 1.100 285 F CA 1.295 59.263 58.000 -0.054 0.000 1.260 285 F CB -0.265 38.665 39.000 -0.118 0.000 1.009 285 F HN 0.068 nan 8.300 nan 0.000 0.476 286 A N 0.324 123.100 122.820 -0.074 0.000 2.070 286 A HA -0.023 4.297 4.320 -0.000 0.000 0.220 286 A C 2.194 179.712 177.584 -0.110 0.000 1.159 286 A CA 1.424 53.370 52.037 -0.151 0.000 0.656 286 A CB -1.343 17.636 19.000 -0.035 0.000 0.800 286 A HN 0.502 nan 8.150 nan 0.000 0.453 287 A N -0.370 122.415 122.820 -0.058 0.000 2.123 287 A HA 0.181 4.501 4.320 -0.000 0.000 0.214 287 A C 1.870 179.498 177.584 0.074 0.000 1.152 287 A CA 1.521 53.557 52.037 -0.001 0.000 0.728 287 A CB -0.295 18.700 19.000 -0.009 0.000 0.814 287 A HN 1.035 nan 8.150 nan 0.000 0.464 288 S N -2.616 113.129 115.700 0.075 0.000 2.846 288 S HA 0.574 5.044 4.470 -0.000 0.000 0.249 288 S C -0.384 174.390 174.600 0.290 0.000 1.028 288 S CA -0.563 57.785 58.200 0.247 0.000 1.043 288 S CB -0.380 62.941 63.200 0.201 0.000 0.990 288 S HN 0.247 nan 8.310 nan 0.000 0.564 289 F N 1.122 120.934 119.950 -0.231 0.000 2.645 289 F HA 0.582 5.109 4.527 -0.000 0.000 0.310 289 F C -1.349 174.035 175.800 -0.694 0.000 1.102 289 F CA -0.758 56.853 58.000 -0.649 0.000 0.952 289 F CB 1.739 40.227 39.000 -0.853 0.000 1.326 289 F HN 0.122 nan 8.300 nan 0.000 0.456 290 D N 1.898 121.570 120.400 -1.213 0.000 2.163 290 D HA 0.557 5.197 4.640 -0.000 0.000 0.248 290 D C 0.400 176.636 176.300 -0.105 0.000 1.035 290 D CA 0.129 53.764 54.000 -0.608 0.000 0.872 290 D CB 2.091 42.436 40.800 -0.758 0.000 1.183 290 D HN 0.640 nan 8.370 nan 0.000 0.445 291 A N 3.721 126.588 122.820 0.078 0.000 1.855 291 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 291 A C 1.911 179.712 177.584 0.362 0.000 1.191 291 A CA 1.054 53.210 52.037 0.199 0.000 0.613 291 A CB -0.619 18.397 19.000 0.026 0.000 0.829 291 A HN 0.709 nan 8.150 nan 0.000 0.442 292 N N 0.121 119.095 118.700 0.457 0.000 2.094 292 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 292 N C 1.773 177.422 175.510 0.232 0.000 1.023 292 N CA 1.790 55.064 53.050 0.373 0.000 0.857 292 N CB -0.889 37.765 38.487 0.279 0.000 1.013 292 N HN 0.554 nan 8.380 nan 0.000 0.426 293 C N -0.135 119.223 119.300 0.097 0.000 2.429 293 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 293 C C 2.496 177.652 174.990 0.277 0.000 1.262 293 C CA -0.074 58.960 59.018 0.027 0.000 1.733 293 C CB -1.387 26.145 27.740 -0.347 0.000 2.010 293 C HN 0.453 nan 8.230 nan 0.000 0.483 294 Y N 1.302 121.812 120.300 0.350 0.000 2.165 294 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 294 Y C 2.232 178.283 175.900 0.252 0.000 1.155 294 Y CA 1.667 60.019 58.100 0.420 0.000 1.164 294 Y CB -0.231 38.473 38.460 0.406 0.000 0.978 294 Y HN 0.262 nan 8.280 nan 0.000 0.513 295 I N -0.373 120.381 120.570 0.307 0.000 2.179 295 I HA -0.350 3.820 4.170 -0.000 0.000 0.242 295 I C 2.647 178.853 176.117 0.149 0.000 1.088 295 I CA 1.276 62.708 61.300 0.220 0.000 1.357 295 I CB -0.693 37.501 38.000 0.324 0.000 1.051 295 I HN 0.285 nan 8.210 nan 0.000 0.409 296 A N 0.614 123.533 122.820 0.165 0.000 1.877 296 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 296 A C 2.380 179.995 177.584 0.052 0.000 1.186 296 A CA 1.723 53.844 52.037 0.141 0.000 0.620 296 A CB -0.533 18.587 19.000 0.200 0.000 0.822 296 A HN 0.346 nan 8.150 nan 0.000 0.443 297 M N -0.251 119.357 119.600 0.013 0.000 2.156 297 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 297 M C 2.446 178.554 176.300 -0.320 0.000 1.067 297 M CA 1.914 57.148 55.300 -0.110 0.000 1.131 297 M CB -1.026 31.561 32.600 -0.022 0.000 1.368 297 M HN 0.693 nan 8.290 nan 0.000 0.416 298 T N -0.213 114.167 114.554 -0.289 0.000 2.821 298 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 298 T C 1.814 176.467 174.700 -0.077 0.000 1.046 298 T CA 0.888 62.844 62.100 -0.241 0.000 1.139 298 T CB -0.806 67.989 68.868 -0.122 0.000 0.871 298 T HN 0.324 nan 8.240 nan 0.000 0.454 299 L N 0.422 121.629 121.223 -0.027 0.000 2.263 299 L HA -0.096 4.244 4.340 -0.000 0.000 0.216 299 L C 2.999 179.852 176.870 -0.029 0.000 1.111 299 L CA 1.360 56.214 54.840 0.024 0.000 0.773 299 L CB -0.522 41.573 42.059 0.059 0.000 0.906 299 L HN 0.311 nan 8.230 nan 0.000 0.439 300 K N -0.520 119.793 120.400 -0.144 0.000 2.097 300 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 300 K C 2.026 178.523 176.600 -0.172 0.000 1.049 300 K CA 1.342 57.506 56.287 -0.204 0.000 0.933 300 K CB -0.156 32.130 32.500 -0.357 0.000 0.717 300 K HN 0.096 nan 8.250 nan 0.000 0.442 301 F N 1.970 121.833 119.950 -0.145 0.000 2.154 301 F HA -0.239 4.288 4.527 -0.000 0.000 0.301 301 F C 1.929 177.717 175.800 -0.019 0.000 1.087 301 F CA 1.350 59.278 58.000 -0.119 0.000 1.274 301 F CB -0.426 38.443 39.000 -0.219 0.000 1.009 301 F HN 0.072 nan 8.300 nan 0.000 0.485 302 D N -1.020 119.480 120.400 0.166 0.000 2.269 302 D HA -0.071 4.568 4.640 -0.000 0.000 0.208 302 D C 2.043 178.388 176.300 0.074 0.000 0.963 302 D CA 1.671 55.743 54.000 0.119 0.000 0.864 302 D CB -0.447 40.408 40.800 0.092 0.000 0.936 302 D HN 0.344 nan 8.370 nan 0.000 0.505 303 T N -2.567 112.017 114.554 0.050 0.000 3.134 303 T HA 0.034 4.384 4.350 -0.000 0.000 0.260 303 T C 0.472 175.183 174.700 0.018 0.000 1.027 303 T CA -0.541 61.565 62.100 0.009 0.000 0.913 303 T CB -0.274 68.580 68.868 -0.022 0.000 1.046 303 T HN -0.021 nan 8.240 nan 0.000 0.553 304 H N 2.086 121.127 119.070 -0.048 0.000 2.767 304 H HA 0.526 5.082 4.556 -0.000 0.000 0.316 304 H C -0.945 174.352 175.328 -0.052 0.000 1.059 304 H CA -0.123 55.882 56.048 -0.072 0.000 1.461 304 H CB 0.493 30.236 29.762 -0.031 0.000 1.475 304 H HN 0.232 nan 8.280 nan 0.000 0.531 305 D N 4.780 124.907 120.400 -0.455 0.000 2.369 305 D HA -0.026 4.614 4.640 -0.000 0.000 0.212 305 D C 0.874 176.944 176.300 -0.383 0.000 1.326 305 D CA -0.396 53.341 54.000 -0.438 0.000 0.933 305 D CB 0.051 40.719 40.800 -0.219 0.000 1.516 305 D HN 0.659 nan 8.370 nan 0.000 0.557 306 I N 1.164 121.494 120.570 -0.399 0.000 2.916 306 I HA -0.033 4.137 4.170 -0.000 0.000 0.267 306 I C 1.257 177.162 176.117 -0.352 0.000 1.263 306 I CA 1.199 62.298 61.300 -0.334 0.000 1.471 306 I CB -0.140 37.789 38.000 -0.118 0.000 1.089 306 I HN 0.202 nan 8.210 nan 0.000 0.468 307 S N 1.946 117.507 115.700 -0.231 0.000 2.503 307 S HA 0.053 4.523 4.470 -0.000 0.000 0.215 307 S C 1.259 175.758 174.600 -0.168 0.000 1.003 307 S CA -0.597 57.501 58.200 -0.169 0.000 0.910 307 S CB -0.337 62.805 63.200 -0.097 0.000 0.790 307 S HN 0.671 nan 8.310 nan 0.000 0.514 308 R N 1.094 121.485 120.500 -0.181 0.000 2.484 308 R HA 0.429 4.769 4.340 -0.000 0.000 0.293 308 R C 1.166 177.376 176.300 -0.151 0.000 1.023 308 R CA 0.686 56.700 56.100 -0.144 0.000 1.037 308 R CB -0.513 29.709 30.300 -0.130 0.000 0.951 308 R HN 0.421 nan 8.270 nan 0.000 0.418 309 G N 2.836 111.569 108.800 -0.112 0.000 2.184 309 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.264 309 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.264 309 G C 0.875 175.714 174.900 -0.101 0.000 0.975 309 G CA 0.577 45.617 45.100 -0.101 0.000 0.642 309 G HN 0.709 nan 8.290 nan 0.000 0.536 310 R N -0.473 119.957 120.500 -0.116 0.000 2.215 310 R HA 0.632 4.972 4.340 -0.000 0.000 0.190 310 R C 0.974 177.248 176.300 -0.043 0.000 0.968 310 R CA 0.989 57.033 56.100 -0.093 0.000 1.122 310 R CB 0.560 30.757 30.300 -0.171 0.000 1.151 310 R HN 0.816 nan 8.270 nan 0.000 0.582 311 A N -0.698 122.093 122.820 -0.048 0.000 2.593 311 A HA 0.575 4.895 4.320 -0.000 0.000 0.290 311 A C 0.343 177.911 177.584 -0.026 0.000 1.126 311 A CA -0.182 51.844 52.037 -0.019 0.000 0.695 311 A CB 1.143 20.148 19.000 0.008 0.000 1.290 311 A HN 0.180 nan 8.150 nan 0.000 0.414 312 G N -0.440 108.351 108.800 -0.015 0.000 2.712 312 G HA2 0.391 4.351 3.960 -0.000 0.000 0.212 312 G HA3 0.391 4.351 3.960 -0.000 0.000 0.212 312 G C 0.555 175.444 174.900 -0.017 0.000 1.142 312 G CA 1.296 46.386 45.100 -0.017 0.000 0.789 312 G HN 1.780 nan 8.290 nan 0.000 0.535 313 S N -1.593 114.099 115.700 -0.014 0.000 2.625 313 S HA 0.495 4.965 4.470 -0.000 0.000 0.271 313 S C 0.640 175.234 174.600 -0.011 0.000 1.161 313 S CA -0.775 57.417 58.200 -0.014 0.000 0.820 313 S CB 0.940 64.136 63.200 -0.006 0.000 1.137 313 S HN -0.211 nan 8.310 nan 0.000 0.470 314 I N 1.094 121.656 120.570 -0.013 0.000 2.202 314 I HA 0.035 4.205 4.170 -0.000 0.000 0.242 314 I C -0.849 175.277 176.117 0.014 0.000 1.091 314 I CA 0.563 61.858 61.300 -0.008 0.000 1.368 314 I CB -2.661 35.328 38.000 -0.018 0.000 1.058 314 I HN 0.514 nan 8.210 nan 0.000 0.410 315 P HA -0.165 nan 4.420 nan 0.000 0.216 315 P C 1.458 178.775 177.300 0.027 0.000 1.150 315 P CA 1.484 64.594 63.100 0.016 0.000 0.843 315 P CB -0.006 31.699 31.700 0.008 0.000 0.787 316 E N -0.773 119.443 120.200 0.026 0.000 2.152 316 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 316 E C 2.083 178.723 176.600 0.067 0.000 0.983 316 E CA 0.908 57.330 56.400 0.035 0.000 0.818 316 E CB -0.448 29.266 29.700 0.023 0.000 0.758 316 E HN 0.153 nan 8.360 nan 0.000 0.467 317 A N 1.271 124.138 122.820 0.078 0.000 1.873 317 A HA -0.141 4.178 4.320 -0.000 0.000 0.215 317 A C 2.183 179.910 177.584 0.237 0.000 1.186 317 A CA 0.946 53.084 52.037 0.168 0.000 0.616 317 A CB -0.645 18.415 19.000 0.099 0.000 0.823 317 A HN 0.119 nan 8.150 nan 0.000 0.442 318 L N -0.549 120.757 121.223 0.138 0.000 2.042 318 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 318 L C 3.037 179.928 176.870 0.034 0.000 1.076 318 L CA 1.141 56.032 54.840 0.085 0.000 0.749 318 L CB -0.535 41.553 42.059 0.049 0.000 0.893 318 L HN 0.434 nan 8.230 nan 0.000 0.432 319 A N -0.314 122.529 122.820 0.039 0.000 2.024 319 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 319 A C 2.205 179.795 177.584 0.009 0.000 1.164 319 A CA 1.635 53.684 52.037 0.020 0.000 0.643 319 A CB -0.539 18.476 19.000 0.026 0.000 0.806 319 A HN 0.437 nan 8.150 nan 0.000 0.451 320 M N -0.495 119.122 119.600 0.028 0.000 2.630 320 M HA 0.146 4.626 4.480 -0.000 0.000 0.254 320 M C -0.217 175.984 176.300 -0.165 0.000 1.092 320 M CA 0.555 55.856 55.300 0.001 0.000 1.087 320 M CB -0.208 32.480 32.600 0.146 0.000 1.453 320 M HN 0.210 nan 8.290 nan 0.000 0.509 321 I N 0.571 121.013 120.570 -0.213 0.000 2.347 321 I HA 0.011 4.181 4.170 -0.000 0.000 0.294 321 I C 0.959 177.010 176.117 -0.111 0.000 1.090 321 I CA 0.035 61.175 61.300 -0.267 0.000 1.314 321 I CB 0.832 38.679 38.000 -0.256 0.000 1.423 321 I HN 0.032 nan 8.210 nan 0.000 0.503 322 T N 3.689 118.191 114.554 -0.086 0.000 3.015 322 T HA 0.047 4.397 4.350 -0.000 0.000 0.250 322 T C 0.759 175.460 174.700 0.002 0.000 1.057 322 T CA 0.042 62.126 62.100 -0.026 0.000 1.066 322 T CB 0.060 68.921 68.868 -0.012 0.000 0.959 322 T HN 0.490 nan 8.240 nan 0.000 0.488 323 Q N 2.271 122.073 119.800 0.004 0.000 2.386 323 Q HA 0.181 4.521 4.340 -0.000 0.000 0.282 323 Q C -2.501 173.542 176.000 0.072 0.000 1.050 323 Q CA -1.017 54.811 55.803 0.042 0.000 0.918 323 Q CB -0.141 28.631 28.738 0.056 0.000 1.266 323 Q HN 0.130 nan 8.270 nan 0.000 0.423 324 P HA 0.038 nan 4.420 nan 0.000 0.264 324 P C -1.453 176.015 177.300 0.281 0.000 1.183 324 P CA 0.370 63.592 63.100 0.202 0.000 0.763 324 P CB 0.580 32.421 31.700 0.235 0.000 0.807 325 A N 3.514 126.432 122.820 0.163 0.000 2.356 325 A HA 0.603 4.923 4.320 -0.000 0.000 0.310 325 A C -1.343 176.052 177.584 -0.316 0.000 1.075 325 A CA -0.627 51.413 52.037 0.005 0.000 0.746 325 A CB 0.858 19.858 19.000 -0.001 0.000 1.221 325 A HN 0.503 nan 8.150 nan 0.000 0.443 326 L N 3.760 124.575 121.223 -0.680 0.000 2.277 326 L HA 0.606 4.946 4.340 -0.000 0.000 0.284 326 L C -0.987 175.720 176.870 -0.272 0.000 1.028 326 L CA -0.244 54.183 54.840 -0.689 0.000 0.835 326 L CB 0.388 41.735 42.059 -1.186 0.000 1.215 326 L HN 0.556 nan 8.230 nan 0.000 0.425 327 I N 6.513 127.005 120.570 -0.131 0.000 2.337 327 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 327 I C -0.183 175.949 176.117 0.025 0.000 1.046 327 I CA 0.091 61.394 61.300 0.005 0.000 1.324 327 I CB 0.524 38.558 38.000 0.057 0.000 1.409 327 I HN 0.462 nan 8.210 nan 0.000 0.494 328 I N 6.763 127.382 120.570 0.080 0.000 2.404 328 I HA 0.535 4.705 4.170 -0.000 0.000 0.293 328 I C -0.137 176.051 176.117 0.119 0.000 0.992 328 I CA -0.542 60.826 61.300 0.112 0.000 1.149 328 I CB 1.485 39.587 38.000 0.170 0.000 1.315 328 I HN 0.711 nan 8.210 nan 0.000 0.446 329 C N 3.351 122.641 119.300 -0.017 0.000 3.318 329 C HA 0.966 5.426 4.460 -0.000 0.000 0.322 329 C C -0.654 174.044 174.990 -0.488 0.000 1.398 329 C CA -0.663 58.197 59.018 -0.263 0.000 1.339 329 C CB 1.209 28.509 27.740 -0.732 0.000 1.668 329 C HN 0.925 nan 8.230 nan 0.000 0.462 330 A N 0.985 123.416 122.820 -0.648 0.000 2.371 330 A HA 0.740 5.060 4.320 -0.000 0.000 0.311 330 A C 0.809 178.309 177.584 -0.140 0.000 1.068 330 A CA -0.723 50.970 52.037 -0.574 0.000 0.744 330 A CB 0.921 19.348 19.000 -0.955 0.000 1.239 330 A HN 0.935 nan 8.150 nan 0.000 0.435 331 R N 1.064 121.499 120.500 -0.108 0.000 2.139 331 R HA -0.148 4.192 4.340 -0.000 0.000 0.243 331 R C 1.671 177.957 176.300 -0.023 0.000 1.145 331 R CA 1.907 57.945 56.100 -0.102 0.000 0.976 331 R CB -0.113 30.000 30.300 -0.311 0.000 0.866 331 R HN 0.841 nan 8.270 nan 0.000 0.449 332 S N 0.069 115.754 115.700 -0.026 0.000 2.593 332 S HA -0.025 4.445 4.470 -0.000 0.000 0.217 332 S C 0.436 175.109 174.600 0.122 0.000 0.966 332 S CA -0.358 57.863 58.200 0.034 0.000 0.914 332 S CB 0.091 63.304 63.200 0.022 0.000 0.776 332 S HN 0.068 nan 8.310 nan 0.000 0.523 333 D N 2.034 122.540 120.400 0.176 0.000 2.401 333 D HA 0.253 4.893 4.640 -0.000 0.000 0.254 333 D C 1.010 177.472 176.300 0.270 0.000 1.192 333 D CA 0.270 54.463 54.000 0.321 0.000 0.885 333 D CB 1.099 42.176 40.800 0.463 0.000 1.147 333 D HN 0.282 nan 8.370 nan 0.000 0.478 334 G N 3.072 112.024 108.800 0.253 0.000 3.088 334 G HA2 0.044 4.004 3.960 -0.000 0.000 0.217 334 G HA3 0.044 4.004 3.960 -0.000 0.000 0.217 334 G C 1.391 176.484 174.900 0.321 0.000 1.159 334 G CA -0.020 45.222 45.100 0.237 0.000 0.760 334 G HN 0.517 nan 8.290 nan 0.000 0.550 335 L N -1.413 119.908 121.223 0.162 0.000 2.445 335 L HA 0.365 4.704 4.340 -0.000 0.000 0.207 335 L C -0.072 176.624 176.870 -0.290 0.000 1.053 335 L CA 0.190 54.973 54.840 -0.095 0.000 0.841 335 L CB 0.425 42.168 42.059 -0.528 0.000 1.074 335 L HN 0.075 nan 8.230 nan 0.000 0.479 336 Y N 0.551 121.012 120.300 0.268 0.000 2.345 336 Y HA 0.268 4.818 4.550 -0.000 0.000 0.331 336 Y C 0.573 176.698 175.900 0.376 0.000 0.959 336 Y CA -1.057 57.232 58.100 0.315 0.000 1.204 336 Y CB 1.347 40.047 38.460 0.400 0.000 1.135 336 Y HN -0.063 nan 8.280 nan 0.000 0.477 337 S N 2.301 118.217 115.700 0.361 0.000 2.592 337 S HA 0.111 4.581 4.470 -0.000 0.000 0.271 337 S C 0.872 175.720 174.600 0.413 0.000 1.326 337 S CA -0.697 57.685 58.200 0.303 0.000 1.024 337 S CB 0.648 63.942 63.200 0.156 0.000 0.921 337 S HN 0.702 nan 8.310 nan 0.000 0.527 338 F N 1.858 121.927 119.950 0.199 0.000 2.120 338 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 338 F C 1.646 177.547 175.800 0.168 0.000 1.095 338 F CA 2.178 60.273 58.000 0.159 0.000 1.249 338 F CB -0.535 38.499 39.000 0.056 0.000 0.995 338 F HN 0.628 nan 8.300 nan 0.000 0.480 339 D N 0.360 120.830 120.400 0.116 0.000 2.149 339 D HA -0.231 4.409 4.640 -0.000 0.000 0.198 339 D C 2.183 178.453 176.300 -0.050 0.000 0.990 339 D CA 1.755 55.751 54.000 -0.007 0.000 0.839 339 D CB -0.526 40.317 40.800 0.071 0.000 0.948 339 D HN 0.723 nan 8.370 nan 0.000 0.460 340 E N -0.211 119.994 120.200 0.010 0.000 2.208 340 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 340 E C 1.537 178.062 176.600 -0.125 0.000 0.988 340 E CA 0.920 57.296 56.400 -0.041 0.000 0.828 340 E CB -0.378 29.315 29.700 -0.012 0.000 0.763 340 E HN 0.379 nan 8.360 nan 0.000 0.478 341 H N 0.504 119.536 119.070 -0.063 0.000 2.395 341 H HA -0.018 4.538 4.556 -0.000 0.000 0.299 341 H C 2.160 177.374 175.328 -0.191 0.000 1.070 341 H CA 1.513 57.502 56.048 -0.098 0.000 1.356 341 H CB 0.063 29.773 29.762 -0.088 0.000 1.401 341 H HN -0.009 nan 8.280 nan 0.000 0.524 342 V N 0.897 120.674 119.914 -0.228 0.000 2.332 342 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 342 V C 2.356 178.384 176.094 -0.111 0.000 1.055 342 V CA 2.243 64.396 62.300 -0.245 0.000 1.038 342 V CB -0.438 31.175 31.823 -0.349 0.000 0.651 342 V HN 0.561 nan 8.190 nan 0.000 0.450 343 E N -0.282 119.867 120.200 -0.085 0.000 2.118 343 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 343 E C 2.238 178.817 176.600 -0.034 0.000 0.992 343 E CA 1.636 58.008 56.400 -0.047 0.000 0.804 343 E CB -0.177 29.501 29.700 -0.036 0.000 0.741 343 E HN 0.577 nan 8.360 nan 0.000 0.458 344 M N 0.205 119.782 119.600 -0.039 0.000 2.080 344 M HA -0.102 4.378 4.480 -0.000 0.000 0.260 344 M C 2.444 178.736 176.300 -0.013 0.000 1.068 344 M CA 1.763 57.051 55.300 -0.019 0.000 1.109 344 M CB -0.461 32.129 32.600 -0.017 0.000 1.342 344 M HN 0.295 nan 8.290 nan 0.000 0.405 345 G N -0.338 108.449 108.800 -0.022 0.000 2.448 345 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 345 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 345 G C 1.666 176.557 174.900 -0.015 0.000 1.127 345 G CA 0.519 45.606 45.100 -0.021 0.000 0.766 345 G HN 0.359 nan 8.290 nan 0.000 0.552 346 R N 0.183 120.673 120.500 -0.018 0.000 2.075 346 R HA 0.033 4.373 4.340 -0.000 0.000 0.226 346 R C 2.229 178.528 176.300 -0.002 0.000 1.114 346 R CA 1.530 57.624 56.100 -0.010 0.000 0.972 346 R CB -0.104 30.189 30.300 -0.012 0.000 0.869 346 R HN 0.342 nan 8.270 nan 0.000 0.437 347 S N 0.122 115.821 115.700 -0.001 0.000 2.483 347 S HA 0.221 4.691 4.470 -0.000 0.000 0.221 347 S C 0.775 175.378 174.600 0.006 0.000 1.030 347 S CA -0.224 57.979 58.200 0.005 0.000 0.925 347 S CB 0.381 63.587 63.200 0.009 0.000 0.795 347 S HN 0.158 nan 8.310 nan 0.000 0.511 348 I N 4.409 124.980 120.570 0.003 0.000 2.505 348 I HA 0.075 4.245 4.170 -0.000 0.000 0.287 348 I C -1.302 174.816 176.117 0.002 0.000 1.104 348 I CA -1.585 59.714 61.300 -0.002 0.000 1.387 348 I CB 0.937 38.935 38.000 -0.004 0.000 1.404 348 I HN 0.067 nan 8.210 nan 0.000 0.528 349 P HA -0.131 nan 4.420 nan 0.000 0.217 349 P C 0.097 177.407 177.300 0.016 0.000 1.150 349 P CA 1.344 64.450 63.100 0.009 0.000 0.832 349 P CB 0.166 31.872 31.700 0.009 0.000 0.787 350 N N 0.580 119.293 118.700 0.022 0.000 3.040 350 N HA 0.141 4.881 4.740 -0.000 0.000 0.305 350 N C -0.120 175.418 175.510 0.046 0.000 1.611 350 N CA 0.084 53.157 53.050 0.038 0.000 1.049 350 N CB 0.571 39.087 38.487 0.048 0.000 1.342 350 N HN 0.190 nan 8.380 nan 0.000 0.497 351 S N 0.059 115.774 115.700 0.025 0.000 2.600 351 S HA 0.673 5.143 4.470 -0.000 0.000 0.300 351 S C -0.269 174.326 174.600 -0.008 0.000 1.087 351 S CA -0.910 57.291 58.200 0.002 0.000 0.965 351 S CB 2.945 66.139 63.200 -0.010 0.000 1.089 351 S HN 0.409 nan 8.310 nan 0.000 0.496 352 R N 0.647 121.118 120.500 -0.049 0.000 2.686 352 R HA 0.656 4.996 4.340 -0.000 0.000 0.283 352 R C -1.950 174.309 176.300 -0.069 0.000 0.978 352 R CA -0.919 55.154 56.100 -0.046 0.000 0.897 352 R CB 1.403 31.680 30.300 -0.039 0.000 1.192 352 R HN 0.689 nan 8.270 nan 0.000 0.457 353 L N 4.635 125.837 121.223 -0.035 0.000 2.282 353 L HA 0.464 4.804 4.340 -0.000 0.000 0.288 353 L C -1.177 175.686 176.870 -0.012 0.000 1.033 353 L CA -0.313 54.512 54.840 -0.025 0.000 0.807 353 L CB 1.374 43.421 42.059 -0.019 0.000 1.209 353 L HN 0.757 nan 8.230 nan 0.000 0.423 354 C N 6.267 125.559 119.300 -0.013 0.000 2.271 354 C HA 0.678 5.138 4.460 -0.000 0.000 0.323 354 C C -0.353 174.650 174.990 0.021 0.000 1.245 354 C CA -0.641 58.379 59.018 0.003 0.000 1.548 354 C CB 0.004 27.738 27.740 -0.010 0.000 2.214 354 C HN 0.605 nan 8.230 nan 0.000 0.477 355 V N 7.997 127.933 119.914 0.036 0.000 2.334 355 V HA 0.244 4.364 4.120 -0.000 0.000 0.267 355 V C 0.353 176.431 176.094 -0.026 0.000 1.040 355 V CA -0.321 61.997 62.300 0.030 0.000 0.866 355 V CB 1.008 32.904 31.823 0.123 0.000 1.019 355 V HN 0.735 nan 8.190 nan 0.000 0.468 356 V N 3.891 123.752 119.914 -0.089 0.000 2.572 356 V HA 0.079 4.199 4.120 -0.000 0.000 0.291 356 V C 0.477 176.512 176.094 -0.099 0.000 1.039 356 V CA -0.123 62.137 62.300 -0.066 0.000 1.055 356 V CB 1.236 33.056 31.823 -0.005 0.000 0.969 356 V HN 0.933 nan 8.190 nan 0.000 0.482 357 D N 3.703 124.077 120.400 -0.044 0.000 2.352 357 D HA 0.425 5.065 4.640 -0.000 0.000 0.245 357 D C -0.143 176.139 176.300 -0.029 0.000 1.224 357 D CA 0.497 54.469 54.000 -0.047 0.000 0.879 357 D CB 0.587 41.370 40.800 -0.028 0.000 1.057 357 D HN 0.717 nan 8.370 nan 0.000 0.491 358 T N 2.200 116.726 114.554 -0.047 0.000 2.827 358 T HA 0.242 4.592 4.350 -0.000 0.000 0.328 358 T C -0.316 174.374 174.700 -0.018 0.000 1.598 358 T CA -0.809 61.286 62.100 -0.010 0.000 1.043 358 T CB 0.595 69.484 68.868 0.035 0.000 1.447 358 T HN 0.345 nan 8.240 nan 0.000 0.491 359 N N 1.492 120.200 118.700 0.013 0.000 2.238 359 N HA 0.147 4.887 4.740 -0.000 0.000 0.222 359 N C 0.702 176.243 175.510 0.052 0.000 1.133 359 N CA -0.155 52.905 53.050 0.017 0.000 0.854 359 N CB 0.386 38.879 38.487 0.010 0.000 1.041 359 N HN 0.514 nan 8.380 nan 0.000 0.510 360 E N 0.471 120.723 120.200 0.086 0.000 2.358 360 E HA 0.115 4.465 4.350 -0.000 0.000 0.195 360 E C 0.947 177.646 176.600 0.164 0.000 1.010 360 E CA 0.723 57.199 56.400 0.128 0.000 0.856 360 E CB -0.122 29.675 29.700 0.161 0.000 0.795 360 E HN 0.560 nan 8.360 nan 0.000 0.504 361 G N 0.758 109.669 108.800 0.185 0.000 2.632 361 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.224 361 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.224 361 G C 0.460 175.606 174.900 0.410 0.000 1.341 361 G CA 0.299 45.547 45.100 0.248 0.000 0.880 361 G HN 0.367 nan 8.290 nan 0.000 0.566 362 H N 0.214 119.482 119.070 0.331 0.000 2.387 362 H HA -0.024 4.532 4.556 -0.000 0.000 0.299 362 H C 2.126 177.573 175.328 0.198 0.000 1.099 362 H CA 2.382 58.679 56.048 0.416 0.000 1.315 362 H CB -0.122 29.884 29.762 0.406 0.000 1.380 362 H HN 0.424 nan 8.280 nan 0.000 0.513 363 D N -0.209 120.162 120.400 -0.048 0.000 2.389 363 D HA -0.154 4.486 4.640 -0.000 0.000 0.221 363 D C 1.842 177.895 176.300 -0.412 0.000 0.974 363 D CA 0.799 54.558 54.000 -0.402 0.000 0.923 363 D CB -0.642 40.087 40.800 -0.118 0.000 0.892 363 D HN 0.633 nan 8.370 nan 0.000 0.518 364 F N 0.418 120.277 119.950 -0.150 0.000 2.202 364 F HA -0.223 4.304 4.527 -0.000 0.000 0.301 364 F C 1.890 177.701 175.800 0.018 0.000 1.082 364 F CA 0.675 58.658 58.000 -0.028 0.000 1.313 364 F CB -1.461 37.577 39.000 0.062 0.000 1.024 364 F HN 0.016 nan 8.300 nan 0.000 0.495 365 F N 0.142 119.388 119.950 -1.174 0.000 2.333 365 F HA 0.022 4.549 4.527 -0.000 0.000 0.300 365 F C 1.592 177.457 175.800 0.107 0.000 1.083 365 F CA 0.867 58.479 58.000 -0.646 0.000 1.395 365 F CB -1.480 37.168 39.000 -0.587 0.000 1.056 365 F HN -0.031 nan 8.300 nan 0.000 0.529 366 V N 0.326 120.012 119.914 -0.380 0.000 2.795 366 V HA -0.081 4.039 4.120 -0.000 0.000 0.243 366 V C 2.324 178.454 176.094 0.060 0.000 1.069 366 V CA 0.951 63.236 62.300 -0.024 0.000 1.089 366 V CB -0.127 31.523 31.823 -0.287 0.000 0.756 366 V HN 0.264 nan 8.190 nan 0.000 0.471 367 M N -0.222 119.362 119.600 -0.026 0.000 2.254 367 M HA 0.041 4.521 4.480 -0.000 0.000 0.265 367 M C 1.116 177.471 176.300 0.091 0.000 1.066 367 M CA 1.268 56.595 55.300 0.046 0.000 1.123 367 M CB -0.648 31.980 32.600 0.046 0.000 1.388 367 M HN 0.263 nan 8.290 nan 0.000 0.425 368 E N 0.541 120.819 120.200 0.129 0.000 2.542 368 E HA 0.359 4.709 4.350 -0.000 0.000 0.224 368 E C 1.307 177.981 176.600 0.123 0.000 1.110 368 E CA -0.079 56.409 56.400 0.147 0.000 1.350 368 E CB -0.047 29.795 29.700 0.237 0.000 1.302 368 E HN 0.257 nan 8.360 nan 0.000 0.435 369 A N 0.916 123.802 122.820 0.111 0.000 1.940 369 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 369 A C 1.674 179.212 177.584 -0.076 0.000 1.176 369 A CA 1.591 53.657 52.037 0.049 0.000 0.631 369 A CB -0.102 18.962 19.000 0.108 0.000 0.814 369 A HN 0.095 nan 8.150 nan 0.000 0.446 370 D N -0.315 120.064 120.400 -0.036 0.000 2.117 370 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 370 D C 1.997 178.257 176.300 -0.066 0.000 0.987 370 D CA 1.419 55.379 54.000 -0.066 0.000 0.829 370 D CB -0.195 40.585 40.800 -0.033 0.000 0.961 370 D HN 0.519 nan 8.370 nan 0.000 0.460 371 K N 0.134 120.527 120.400 -0.012 0.000 2.057 371 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 371 K C 2.144 178.737 176.600 -0.013 0.000 1.050 371 K CA 0.601 56.891 56.287 0.005 0.000 0.935 371 K CB -0.065 32.470 32.500 0.060 0.000 0.715 371 K HN 0.014 nan 8.250 nan 0.000 0.439 372 V N 2.476 122.384 119.914 -0.010 0.000 2.295 372 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 372 V C 2.260 178.205 176.094 -0.249 0.000 1.049 372 V CA 1.814 64.071 62.300 -0.072 0.000 1.024 372 V CB -0.736 31.066 31.823 -0.034 0.000 0.648 372 V HN 0.481 nan 8.190 nan 0.000 0.447 373 N N 0.621 119.120 118.700 -0.336 0.000 2.018 373 N HA -0.258 4.482 4.740 -0.000 0.000 0.196 373 N C 1.524 176.865 175.510 -0.282 0.000 1.043 373 N CA 2.316 55.113 53.050 -0.422 0.000 0.856 373 N CB -0.193 38.068 38.487 -0.377 0.000 1.042 373 N HN 0.467 nan 8.380 nan 0.000 0.423 374 D N 0.601 120.895 120.400 -0.176 0.000 2.144 374 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 374 D C 1.884 178.133 176.300 -0.085 0.000 0.984 374 D CA 1.244 55.175 54.000 -0.114 0.000 0.834 374 D CB -0.539 40.218 40.800 -0.072 0.000 0.955 374 D HN 0.462 nan 8.370 nan 0.000 0.465 375 A N 0.503 123.277 122.820 -0.076 0.000 1.898 375 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 375 A C 2.506 180.069 177.584 -0.034 0.000 1.181 375 A CA 1.169 53.181 52.037 -0.041 0.000 0.620 375 A CB -0.698 18.287 19.000 -0.027 0.000 0.819 375 A HN 0.147 nan 8.150 nan 0.000 0.442 376 V N 0.357 120.206 119.914 -0.108 0.000 2.307 376 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 376 V C 2.697 178.752 176.094 -0.065 0.000 1.045 376 V CA 2.142 64.384 62.300 -0.097 0.000 1.024 376 V CB -0.822 30.829 31.823 -0.287 0.000 0.651 376 V HN 0.654 nan 8.190 nan 0.000 0.449 377 R N 0.603 121.017 120.500 -0.145 0.000 2.073 377 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 377 R C 2.356 178.644 176.300 -0.020 0.000 1.134 377 R CA 1.928 57.969 56.100 -0.099 0.000 0.952 377 R CB -0.924 29.296 30.300 -0.132 0.000 0.850 377 R HN 0.512 nan 8.270 nan 0.000 0.433 378 G N 0.448 109.247 108.800 -0.002 0.000 2.469 378 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.219 378 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.219 378 G C 1.286 176.242 174.900 0.093 0.000 1.150 378 G CA 0.785 45.906 45.100 0.035 0.000 0.763 378 G HN 0.427 nan 8.290 nan 0.000 0.561 379 F N 0.646 120.569 119.950 -0.045 0.000 2.163 379 F HA 0.124 4.651 4.527 -0.000 0.000 0.297 379 F C 2.274 178.058 175.800 -0.027 0.000 1.094 379 F CA 0.541 58.522 58.000 -0.032 0.000 1.290 379 F CB -0.283 38.695 39.000 -0.036 0.000 1.017 379 F HN 0.017 nan 8.300 nan 0.000 0.483 380 L N 0.501 121.659 121.223 -0.107 0.000 2.191 380 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 380 L C 1.838 178.661 176.870 -0.079 0.000 1.103 380 L CA 1.544 56.281 54.840 -0.172 0.000 0.769 380 L CB -1.211 40.792 42.059 -0.094 0.000 0.908 380 L HN 0.092 nan 8.230 nan 0.000 0.438 381 D N -1.007 119.369 120.400 -0.041 0.000 2.234 381 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 381 D C 0.877 177.150 176.300 -0.045 0.000 0.962 381 D CA 0.427 54.415 54.000 -0.020 0.000 0.855 381 D CB 0.013 40.808 40.800 -0.008 0.000 0.951 381 D HN 0.392 nan 8.370 nan 0.000 0.500 382 Q N 0.672 120.423 119.800 -0.081 0.000 2.297 382 Q HA 0.234 4.574 4.340 -0.000 0.000 0.267 382 Q C -0.386 175.555 176.000 -0.098 0.000 1.006 382 Q CA 0.043 55.801 55.803 -0.074 0.000 0.896 382 Q CB 0.984 29.684 28.738 -0.062 0.000 1.186 382 Q HN -0.062 nan 8.270 nan 0.000 0.392 383 S N 3.700 119.366 115.700 -0.057 0.000 2.475 383 S HA 0.410 4.880 4.470 -0.000 0.000 0.281 383 S C 0.042 174.618 174.600 -0.039 0.000 1.198 383 S CA -0.635 57.533 58.200 -0.053 0.000 1.063 383 S CB 0.579 63.759 63.200 -0.033 0.000 0.972 383 S HN 0.395 nan 8.310 nan 0.000 0.486 384 L N 0.000 121.198 121.223 -0.041 0.000 2.949 384 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 384 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 384 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 384 L HN 0.000 nan 8.230 nan 0.000 0.502