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 3nsm_1_A DATA FIRST_RESID 23 DATA SEQUENCE EDVVWRWScD NGKcVKLKND PRSSEPALSL EAcKMFcNEY GLLWPRPTGE DATA SEQUENCE ADLGNFLSKI NLNSIEVKIL KKGATDDLME AAAKRFKEQV SLAIPRGSTP DATA SEQUENCE KLTGKAVDVY LVNENPNEKA FSLEMDESYG LRVSPSGADR VNATITANSF DATA SEQUENCE FGMRHGLETL SQLFVFDDIR DHLLMVRDVN ISDKPVYPYR GILLDTARNY DATA SEQUENCE YSIESIKRTI EAMAAVKLNT FHWHITDSQS FPFVTTKRPN LYKFGALSPQ DATA SEQUENCE KVYTKAAIRE VVRFGLERGV RVLPEFDAPA HVGEGWQDTD LTVcFKAEPW DATA SEQUENCE KSYcVEPPcG QLNPTKDELY QYLEDIYSDM AEVFDTTDIF HMGGDEVSEA DATA SEQUENCE cWNSSDSIQN FMMQNRWDLD KESFLKLWNY FQQKAQDKAY KAFGKKLPLI DATA SEQUENCE LWTSTLTNYK HIDDYLNKDD YIIQVWTTGV DPQIKGLLEK GYRLIMSNYD DATA SEQUENCE ALYFDcGYGA WVGAGNNWcS PYIGWQKVYD NSPAVIALEH RDQVLGGEAA DATA SEQUENCE LWSEQSDTST LDGRLWPRAA ALAERLWAEP ATSWQDAEYR MLHIRERLVR DATA SEQUENCE MGIQAESLQP EWcYQNEGYc YS 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.621 176.600 0.035 0.000 1.382 23 E CA 0.000 56.417 56.400 0.028 0.000 0.976 23 E CB 0.000 29.711 29.700 0.018 0.000 0.812 24 D N 0.446 120.860 120.400 0.023 0.000 2.175 24 D HA 0.402 5.044 4.640 0.002 0.000 0.248 24 D C -0.262 176.058 176.300 0.033 0.000 1.047 24 D CA -0.551 53.462 54.000 0.023 0.000 0.883 24 D CB 1.804 42.602 40.800 -0.003 0.000 1.180 24 D HN 0.236 nan 8.370 nan 0.000 0.438 25 V N 2.048 122.000 119.914 0.063 0.000 2.540 25 V HA -0.036 4.085 4.120 0.002 0.000 0.297 25 V C 1.632 177.739 176.094 0.021 0.000 1.024 25 V CA 0.129 62.492 62.300 0.105 0.000 1.105 25 V CB 0.992 32.918 31.823 0.171 0.000 0.938 25 V HN 0.516 nan 8.190 nan 0.000 0.482 26 V N 1.325 121.205 119.914 -0.057 0.000 3.643 26 V HA 0.342 4.463 4.120 0.002 0.000 0.280 26 V C 0.254 176.053 176.094 -0.491 0.000 1.351 26 V CA -0.167 61.948 62.300 -0.308 0.000 1.073 26 V CB -0.460 31.085 31.823 -0.462 0.000 0.863 26 V HN 0.677 nan 8.190 nan 0.000 0.436 27 W N 1.560 122.785 121.300 -0.127 0.000 2.576 27 W HA 0.802 5.463 4.660 0.002 0.000 0.360 27 W C 0.444 176.730 176.519 -0.387 0.000 1.109 27 W CA -0.878 56.244 57.345 -0.372 0.000 1.237 27 W CB 1.153 30.217 29.460 -0.661 0.000 1.369 27 W HN 0.187 nan 8.180 nan 0.000 0.609 28 R N 0.265 120.604 120.500 -0.268 0.000 2.836 28 R HA 0.609 4.950 4.340 0.002 0.000 0.269 28 R C -1.427 174.676 176.300 -0.329 0.000 1.010 28 R CA -0.886 55.157 56.100 -0.095 0.000 0.930 28 R CB 1.915 32.228 30.300 0.022 0.000 1.218 28 R HN 0.587 nan 8.270 nan 0.000 0.473 29 W N 0.301 121.625 121.300 0.039 0.000 2.761 29 W HA 0.520 5.181 4.660 0.002 0.000 0.340 29 W C -0.678 175.842 176.519 0.002 0.000 1.072 29 W CA -0.919 56.425 57.345 -0.003 0.000 1.215 29 W CB 2.648 32.075 29.460 -0.055 0.000 1.420 29 W HN 0.534 nan 8.180 nan 0.000 0.519 30 S N 1.465 117.268 115.700 0.172 0.000 2.571 30 S HA 0.305 4.776 4.470 0.002 0.000 0.284 30 S C -0.832 173.820 174.600 0.086 0.000 1.128 30 S CA -0.377 57.887 58.200 0.106 0.000 0.970 30 S CB 1.027 64.262 63.200 0.058 0.000 1.039 30 S HN 0.519 nan 8.310 nan 0.000 0.485 31 c N 4.134 122.776 118.600 0.070 0.000 2.629 31 c HA 0.615 5.186 4.570 0.002 0.000 0.410 31 c C -0.507 173.602 174.090 0.032 0.000 1.339 31 c CA 0.116 56.475 56.329 0.049 0.000 1.810 31 c CB -0.733 41.806 42.510 0.048 0.000 2.549 31 c HN 0.861 nan 8.230 nan 0.000 0.589 32 D N 4.696 125.110 120.400 0.024 0.000 2.616 32 D HA 0.223 4.865 4.640 0.002 0.000 0.238 32 D C -0.095 176.209 176.300 0.006 0.000 1.354 32 D CA -0.089 53.918 54.000 0.013 0.000 0.970 32 D CB 0.423 41.230 40.800 0.012 0.000 1.369 32 D HN 0.737 nan 8.370 nan 0.000 0.585 33 N N 2.952 121.653 118.700 0.002 0.000 2.727 33 N HA -0.211 4.530 4.740 0.002 0.000 0.249 33 N C 0.816 176.336 175.510 0.015 0.000 1.048 33 N CA 1.420 54.469 53.050 -0.002 0.000 0.714 33 N CB -0.819 37.658 38.487 -0.017 0.000 0.959 33 N HN 0.935 nan 8.380 nan 0.000 0.544 34 G N -0.976 107.842 108.800 0.030 0.000 2.143 34 G HA2 -0.321 3.641 3.960 0.002 0.000 0.249 34 G HA3 -0.321 3.641 3.960 0.002 0.000 0.249 34 G C -0.120 174.852 174.900 0.119 0.000 0.981 34 G CA 0.869 46.008 45.100 0.066 0.000 0.665 34 G HN 0.513 nan 8.290 nan 0.000 0.528 35 K N -0.544 119.890 120.400 0.058 0.000 2.397 35 K HA 0.559 4.880 4.320 0.002 0.000 0.253 35 K C -0.287 176.302 176.600 -0.019 0.000 0.932 35 K CA -0.824 55.462 56.287 -0.001 0.000 0.795 35 K CB 2.027 34.519 32.500 -0.014 0.000 1.159 35 K HN 0.092 nan 8.250 nan 0.000 0.424 36 c N 3.052 121.614 118.600 -0.065 0.000 2.464 36 c HA 0.223 4.794 4.570 0.002 0.000 0.370 36 c C 0.431 174.594 174.090 0.122 0.000 1.267 36 c CA -0.759 55.587 56.329 0.029 0.000 1.781 36 c CB -0.648 41.835 42.510 -0.044 0.000 2.431 36 c HN 0.448 nan 8.230 nan 0.000 0.556 37 V N 5.272 125.264 119.914 0.130 0.000 2.407 37 V HA 0.258 4.380 4.120 0.002 0.000 0.278 37 V C 0.379 176.439 176.094 -0.057 0.000 1.037 37 V CA -0.464 61.879 62.300 0.071 0.000 0.900 37 V CB 1.202 33.054 31.823 0.049 0.000 0.983 37 V HN 0.755 nan 8.190 nan 0.000 0.459 38 K N 5.170 125.418 120.400 -0.252 0.000 2.339 38 K HA 0.576 4.897 4.320 0.002 0.000 0.286 38 K C -1.167 175.187 176.600 -0.411 0.000 1.050 38 K CA -0.213 55.621 56.287 -0.755 0.000 0.956 38 K CB 0.397 32.368 32.500 -0.882 0.000 0.990 38 K HN 0.569 nan 8.250 nan 0.000 0.475 39 L N 3.218 124.265 121.223 -0.293 0.000 2.371 39 L HA 0.428 4.769 4.340 0.002 0.000 0.262 39 L C -0.463 176.531 176.870 0.207 0.000 1.006 39 L CA -1.217 53.632 54.840 0.014 0.000 0.818 39 L CB 1.931 43.974 42.059 -0.026 0.000 1.354 39 L HN 0.519 nan 8.230 nan 0.000 0.415 40 K N 1.230 121.740 120.400 0.184 0.000 2.401 40 K HA 0.019 4.340 4.320 0.002 0.000 0.278 40 K C 0.175 176.702 176.600 -0.123 0.000 1.018 40 K CA 0.197 56.408 56.287 -0.127 0.000 0.981 40 K CB 0.361 32.737 32.500 -0.207 0.000 0.933 40 K HN 0.524 nan 8.250 nan 0.000 0.477 41 N N 3.984 122.567 118.700 -0.195 0.000 2.968 41 N HA -0.020 4.721 4.740 0.002 0.000 0.271 41 N C -1.024 174.414 175.510 -0.120 0.000 1.174 41 N CA -0.557 52.419 53.050 -0.122 0.000 1.096 41 N CB 0.258 38.681 38.487 -0.105 0.000 1.403 41 N HN 0.474 nan 8.380 nan 0.000 0.522 42 D N 2.726 123.071 120.400 -0.092 0.000 2.425 42 D HA 0.016 4.657 4.640 0.002 0.000 0.247 42 D C -0.885 175.381 176.300 -0.058 0.000 1.147 42 D CA -1.209 52.744 54.000 -0.078 0.000 0.879 42 D CB 1.393 42.159 40.800 -0.057 0.000 1.179 42 D HN 0.434 nan 8.370 nan 0.000 0.456 43 P HA -0.110 nan 4.420 nan 0.000 0.220 43 P C 0.268 177.550 177.300 -0.030 0.000 1.148 43 P CA 0.732 63.806 63.100 -0.042 0.000 0.803 43 P CB 0.430 32.104 31.700 -0.043 0.000 0.782 44 R N 0.348 120.831 120.500 -0.028 0.000 4.390 44 R HA 0.406 4.747 4.340 0.002 0.000 0.229 44 R C 0.129 176.420 176.300 -0.016 0.000 1.674 44 R CA 0.006 56.094 56.100 -0.020 0.000 1.526 44 R CB -0.125 30.164 30.300 -0.019 0.000 1.418 44 R HN 0.022 nan 8.270 nan 0.000 0.790 45 S N -1.004 114.688 115.700 -0.014 0.000 2.540 45 S HA 0.254 4.726 4.470 0.002 0.000 0.275 45 S C 0.353 174.951 174.600 -0.004 0.000 1.123 45 S CA -0.612 57.583 58.200 -0.008 0.000 0.907 45 S CB 1.950 65.144 63.200 -0.009 0.000 1.081 45 S HN 0.255 nan 8.310 nan 0.000 0.476 46 S N 1.898 117.598 115.700 -0.000 0.000 2.535 46 S HA 0.168 4.639 4.470 0.002 0.000 0.214 46 S C 0.394 174.999 174.600 0.008 0.000 0.980 46 S CA -0.143 58.059 58.200 0.003 0.000 0.907 46 S CB -0.013 63.189 63.200 0.003 0.000 0.790 46 S HN 0.742 nan 8.310 nan 0.000 0.510 47 E N 3.279 123.485 120.200 0.009 0.000 2.229 47 E HA 0.174 4.526 4.350 0.002 0.000 0.283 47 E C -2.511 174.101 176.600 0.020 0.000 1.030 47 E CA -2.159 54.251 56.400 0.016 0.000 0.836 47 E CB 0.678 30.388 29.700 0.016 0.000 1.068 47 E HN 0.062 nan 8.360 nan 0.000 0.401 48 P HA 0.096 nan 4.420 nan 0.000 0.271 48 P C -1.015 176.311 177.300 0.043 0.000 1.220 48 P CA -0.288 62.832 63.100 0.033 0.000 0.768 48 P CB 1.132 32.857 31.700 0.042 0.000 0.848 49 A N 4.616 127.460 122.820 0.040 0.000 2.477 49 A HA 0.301 4.622 4.320 0.002 0.000 0.246 49 A C 0.267 177.904 177.584 0.088 0.000 1.078 49 A CA -0.337 51.735 52.037 0.058 0.000 0.770 49 A CB -0.280 18.747 19.000 0.045 0.000 1.011 49 A HN 0.592 nan 8.150 nan 0.000 0.494 50 L N 2.815 124.115 121.223 0.129 0.000 2.289 50 L HA 0.340 4.681 4.340 0.002 0.000 0.285 50 L C 1.058 178.073 176.870 0.241 0.000 1.049 50 L CA -0.481 54.454 54.840 0.158 0.000 0.804 50 L CB 1.615 43.772 42.059 0.163 0.000 1.195 50 L HN 0.935 nan 8.230 nan 0.000 0.428 51 S N 2.117 117.916 115.700 0.165 0.000 2.600 51 S HA 0.099 4.571 4.470 0.002 0.000 0.265 51 S C 0.880 175.478 174.600 -0.002 0.000 1.325 51 S CA -0.648 57.643 58.200 0.153 0.000 1.002 51 S CB 1.099 64.315 63.200 0.026 0.000 0.921 51 S HN 0.574 nan 8.310 nan 0.000 0.554 52 L N 0.995 121.961 121.223 -0.428 0.000 1.989 52 L HA -0.051 4.290 4.340 0.002 0.000 0.211 52 L C 2.475 179.043 176.870 -0.503 0.000 1.071 52 L CA 2.031 56.281 54.840 -0.984 0.000 0.749 52 L CB -1.211 39.865 42.059 -1.638 0.000 0.890 52 L HN 0.927 nan 8.230 nan 0.000 0.431 53 E N -0.724 119.297 120.200 -0.299 0.000 2.106 53 E HA -0.171 4.180 4.350 0.002 0.000 0.192 53 E C 2.154 178.667 176.600 -0.146 0.000 0.984 53 E CA 0.969 57.264 56.400 -0.175 0.000 0.806 53 E CB -0.257 29.423 29.700 -0.033 0.000 0.750 53 E HN 0.670 nan 8.360 nan 0.000 0.458 54 A N 0.685 123.457 122.820 -0.079 0.000 1.902 54 A HA -0.215 4.107 4.320 0.002 0.000 0.217 54 A C 2.375 179.977 177.584 0.029 0.000 1.181 54 A CA 1.331 53.365 52.037 -0.006 0.000 0.623 54 A CB -1.026 18.016 19.000 0.070 0.000 0.818 54 A HN 0.498 nan 8.150 nan 0.000 0.443 55 c N -0.211 118.395 118.600 0.010 0.000 2.429 55 c HA -0.057 4.514 4.570 0.002 0.000 0.277 55 c C 2.608 176.679 174.090 -0.032 0.000 1.262 55 c CA 1.613 57.967 56.329 0.042 0.000 1.733 55 c CB -1.194 41.355 42.510 0.065 0.000 2.010 55 c HN 0.618 nan 8.230 nan 0.000 0.483 56 K N -0.136 120.178 120.400 -0.144 0.000 2.097 56 K HA -0.184 4.137 4.320 0.002 0.000 0.206 56 K C 1.996 178.485 176.600 -0.185 0.000 1.049 56 K CA 1.844 58.030 56.287 -0.168 0.000 0.933 56 K CB -0.372 31.987 32.500 -0.236 0.000 0.717 56 K HN 0.454 nan 8.250 nan 0.000 0.442 57 M N -0.160 119.259 119.600 -0.301 0.000 2.144 57 M HA -0.157 4.324 4.480 0.002 0.000 0.260 57 M C 1.003 176.897 176.300 -0.676 0.000 1.067 57 M CA 1.830 56.799 55.300 -0.552 0.000 1.095 57 M CB -0.039 32.083 32.600 -0.798 0.000 1.365 57 M HN 0.077 nan 8.290 nan 0.000 0.406 58 F N -3.163 116.758 119.950 -0.049 0.000 2.712 58 F HA 0.182 4.710 4.527 0.002 0.000 0.297 58 F C 2.316 178.085 175.800 -0.052 0.000 1.114 58 F CA 0.014 57.978 58.000 -0.059 0.000 1.305 58 F CB -1.140 37.811 39.000 -0.082 0.000 1.086 58 F HN 0.209 nan 8.300 nan 0.000 0.599 59 c N 0.251 118.905 118.600 0.090 0.000 2.450 59 c HA 0.017 4.588 4.570 0.002 0.000 0.279 59 c C 1.381 175.497 174.090 0.043 0.000 1.335 59 c CA 0.493 56.856 56.329 0.057 0.000 1.749 59 c CB -1.184 41.347 42.510 0.035 0.000 1.963 59 c HN 0.286 nan 8.230 nan 0.000 0.501 60 N N 0.838 119.555 118.700 0.028 0.000 2.518 60 N HA 0.022 4.763 4.740 0.002 0.000 0.283 60 N C 0.875 176.373 175.510 -0.020 0.000 1.119 60 N CA 0.187 53.265 53.050 0.047 0.000 0.983 60 N CB 0.862 39.399 38.487 0.083 0.000 1.139 60 N HN 0.519 nan 8.380 nan 0.000 0.465 61 E N 2.513 122.670 120.200 -0.072 0.000 2.108 61 E HA -0.255 4.097 4.350 0.002 0.000 0.203 61 E C 0.058 176.389 176.600 -0.447 0.000 1.022 61 E CA 1.934 58.159 56.400 -0.292 0.000 0.823 61 E CB 0.039 29.515 29.700 -0.374 0.000 0.744 61 E HN 0.668 nan 8.360 nan 0.000 0.456 62 Y N -0.899 119.413 120.300 0.020 0.000 2.660 62 Y HA 0.311 4.862 4.550 0.002 0.000 0.254 62 Y C 1.013 176.905 175.900 -0.014 0.000 1.176 62 Y CA 0.052 58.158 58.100 0.010 0.000 1.195 62 Y CB 0.966 39.435 38.460 0.016 0.000 1.190 62 Y HN 0.260 nan 8.280 nan 0.000 0.535 63 G N 1.090 109.916 108.800 0.042 0.000 2.583 63 G HA2 -0.340 3.622 3.960 0.002 0.000 0.292 63 G HA3 -0.340 3.622 3.960 0.002 0.000 0.292 63 G C 0.497 175.373 174.900 -0.040 0.000 1.203 63 G CA 0.462 45.520 45.100 -0.069 0.000 0.987 63 G HN 0.254 nan 8.290 nan 0.000 0.554 64 L N 0.925 122.078 121.223 -0.117 0.000 2.741 64 L HA 0.391 4.732 4.340 0.002 0.000 0.237 64 L C 0.753 177.638 176.870 0.024 0.000 1.178 64 L CA -0.284 54.451 54.840 -0.176 0.000 0.973 64 L CB -0.218 41.554 42.059 -0.479 0.000 1.255 64 L HN 0.217 nan 8.230 nan 0.000 0.498 65 L N 0.771 122.051 121.223 0.096 0.000 2.380 65 L HA 0.200 4.541 4.340 0.002 0.000 0.273 65 L C -0.678 176.321 176.870 0.215 0.000 1.138 65 L CA 0.210 55.127 54.840 0.128 0.000 0.832 65 L CB 0.903 43.016 42.059 0.090 0.000 1.124 65 L HN 0.259 nan 8.230 nan 0.000 0.454 66 W N 6.185 127.484 121.300 -0.002 0.000 3.132 66 W HA 0.356 5.017 4.660 0.002 0.000 0.337 66 W C -2.813 173.642 176.519 -0.106 0.000 1.082 66 W CA -1.853 55.481 57.345 -0.019 0.000 1.242 66 W CB 2.252 31.732 29.460 0.033 0.000 1.354 66 W HN 0.231 nan 8.180 nan 0.000 0.461 67 P HA 0.233 nan 4.420 nan 0.000 0.274 67 P C -0.512 176.536 177.300 -0.419 0.000 1.246 67 P CA -0.064 62.658 63.100 -0.630 0.000 0.795 67 P CB 0.652 32.035 31.700 -0.529 0.000 1.006 68 R N 1.206 121.422 120.500 -0.473 0.000 2.590 68 R HA 0.363 4.705 4.340 0.002 0.000 0.274 68 R C -2.340 173.829 176.300 -0.217 0.000 1.061 68 R CA -1.434 54.403 56.100 -0.438 0.000 1.081 68 R CB -1.379 28.318 30.300 -1.005 0.000 0.984 68 R HN 0.308 nan 8.270 nan 0.000 0.448 69 P HA -0.012 nan 4.420 nan 0.000 0.271 69 P C 0.270 177.617 177.300 0.078 0.000 1.233 69 P CA -0.166 63.007 63.100 0.121 0.000 0.789 69 P CB 0.738 32.503 31.700 0.110 0.000 0.951 70 T N -2.658 111.957 114.554 0.101 0.000 3.040 70 T HA 0.204 4.555 4.350 0.002 0.000 0.252 70 T C 1.271 175.965 174.700 -0.010 0.000 1.064 70 T CA 0.692 62.791 62.100 -0.002 0.000 1.110 70 T CB -0.586 68.218 68.868 -0.106 0.000 0.921 70 T HN 0.421 nan 8.240 nan 0.000 0.480 71 G N 1.102 109.895 108.800 -0.012 0.000 3.411 71 G HA2 0.389 4.350 3.960 0.002 0.000 0.186 71 G HA3 0.389 4.350 3.960 0.002 0.000 0.186 71 G C -0.372 174.541 174.900 0.021 0.000 1.766 71 G CA -0.535 44.556 45.100 -0.016 0.000 0.971 71 G HN 0.241 nan 8.290 nan 0.000 0.590 72 E N 1.007 121.212 120.200 0.009 0.000 2.376 72 E HA 0.401 4.752 4.350 0.002 0.000 0.266 72 E C -0.256 176.383 176.600 0.065 0.000 1.009 72 E CA 0.090 56.510 56.400 0.032 0.000 0.902 72 E CB 1.329 31.041 29.700 0.019 0.000 0.972 72 E HN 0.434 nan 8.360 nan 0.000 0.439 73 A N 4.130 127.005 122.820 0.092 0.000 3.355 73 A HA 0.117 4.438 4.320 0.002 0.000 0.290 73 A C -0.513 177.124 177.584 0.089 0.000 0.973 73 A CA -0.595 51.523 52.037 0.134 0.000 0.933 73 A CB 0.255 19.412 19.000 0.262 0.000 1.138 73 A HN 0.316 nan 8.150 nan 0.000 0.490 74 D N 1.521 121.964 120.400 0.073 0.000 2.412 74 D HA 0.395 5.036 4.640 0.002 0.000 0.224 74 D C 0.618 176.965 176.300 0.078 0.000 1.093 74 D CA -0.164 53.872 54.000 0.059 0.000 0.850 74 D CB 0.902 41.731 40.800 0.048 0.000 1.046 74 D HN 0.397 nan 8.370 nan 0.000 0.507 75 L N 2.698 123.975 121.223 0.091 0.000 2.585 75 L HA 0.280 4.622 4.340 0.002 0.000 0.226 75 L C 1.559 178.551 176.870 0.204 0.000 1.113 75 L CA 0.156 55.077 54.840 0.135 0.000 0.876 75 L CB -0.352 41.773 42.059 0.110 0.000 1.072 75 L HN 0.608 nan 8.230 nan 0.000 0.468 76 G N 1.469 110.341 108.800 0.120 0.000 2.562 76 G HA2 -0.352 3.610 3.960 0.002 0.000 0.250 76 G HA3 -0.352 3.610 3.960 0.002 0.000 0.250 76 G C 0.093 174.941 174.900 -0.086 0.000 1.269 76 G CA 0.436 45.567 45.100 0.052 0.000 0.919 76 G HN 0.390 nan 8.290 nan 0.000 0.574 77 N N -1.062 117.405 118.700 -0.388 0.000 2.145 77 N HA 0.430 5.172 4.740 0.002 0.000 0.219 77 N C -0.294 174.252 175.510 -1.606 0.000 1.266 77 N CA 0.016 52.427 53.050 -1.066 0.000 0.902 77 N CB 0.745 38.554 38.487 -1.131 0.000 1.078 77 N HN 0.319 nan 8.380 nan 0.000 0.513 78 F N 0.296 119.920 119.950 -0.543 0.000 2.631 78 F HA 0.604 5.133 4.527 0.002 0.000 0.328 78 F C -0.417 175.403 175.800 0.034 0.000 1.067 78 F CA -0.947 56.862 58.000 -0.317 0.000 0.969 78 F CB 1.298 40.208 39.000 -0.150 0.000 1.332 78 F HN -0.328 nan 8.300 nan 0.000 0.490 79 L N 0.389 121.795 121.223 0.305 0.000 2.323 79 L HA 0.728 5.070 4.340 0.002 0.000 0.265 79 L C -0.799 176.154 176.870 0.138 0.000 1.012 79 L CA -0.628 54.364 54.840 0.252 0.000 0.820 79 L CB 2.365 44.582 42.059 0.265 0.000 1.334 79 L HN 0.529 nan 8.230 nan 0.000 0.427 80 S N 0.268 116.016 115.700 0.079 0.000 2.526 80 S HA 0.384 4.855 4.470 0.002 0.000 0.293 80 S C -0.848 173.767 174.600 0.025 0.000 1.092 80 S CA -0.799 57.422 58.200 0.035 0.000 0.980 80 S CB 2.081 65.290 63.200 0.015 0.000 1.048 80 S HN 0.425 nan 8.310 nan 0.000 0.483 81 K N 2.473 122.874 120.400 0.001 0.000 2.322 81 K HA 0.325 4.646 4.320 0.002 0.000 0.283 81 K C -0.987 175.614 176.600 0.001 0.000 1.042 81 K CA -0.160 56.114 56.287 -0.023 0.000 0.958 81 K CB 0.254 32.670 32.500 -0.139 0.000 0.984 81 K HN 0.389 nan 8.250 nan 0.000 0.473 82 I N 3.392 123.991 120.570 0.048 0.000 2.509 82 I HA 0.151 4.322 4.170 0.002 0.000 0.293 82 I C -0.193 175.977 176.117 0.087 0.000 1.020 82 I CA -0.858 60.497 61.300 0.092 0.000 1.088 82 I CB 1.458 39.574 38.000 0.193 0.000 1.267 82 I HN 0.721 nan 8.210 nan 0.000 0.430 83 N N 5.407 124.149 118.700 0.070 0.000 2.401 83 N HA 0.109 4.851 4.740 0.002 0.000 0.255 83 N C 1.236 176.787 175.510 0.069 0.000 1.110 83 N CA -0.370 52.715 53.050 0.059 0.000 0.949 83 N CB 0.887 39.397 38.487 0.038 0.000 1.110 83 N HN 0.589 nan 8.380 nan 0.000 0.490 84 L N 3.943 125.204 121.223 0.063 0.000 2.127 84 L HA -0.147 4.194 4.340 0.002 0.000 0.211 84 L C 0.715 177.589 176.870 0.008 0.000 1.089 84 L CA 1.729 56.586 54.840 0.028 0.000 0.757 84 L CB -0.451 41.616 42.059 0.015 0.000 0.899 84 L HN 0.684 nan 8.230 nan 0.000 0.434 85 N N -0.386 118.324 118.700 0.018 0.000 2.463 85 N HA -0.032 4.709 4.740 0.002 0.000 0.181 85 N C 0.711 176.234 175.510 0.021 0.000 1.078 85 N CA 0.411 53.468 53.050 0.013 0.000 0.902 85 N CB 0.217 38.711 38.487 0.013 0.000 0.970 85 N HN 0.145 nan 8.380 nan 0.000 0.451 86 S N 0.468 116.188 115.700 0.033 0.000 2.484 86 S HA 0.385 4.856 4.470 0.002 0.000 0.242 86 S C 0.160 174.791 174.600 0.052 0.000 1.158 86 S CA -0.388 57.834 58.200 0.037 0.000 1.162 86 S CB 0.202 63.423 63.200 0.035 0.000 0.850 86 S HN 0.121 nan 8.310 nan 0.000 0.477 87 I N 1.930 122.535 120.570 0.058 0.000 2.339 87 I HA 0.390 4.561 4.170 0.002 0.000 0.290 87 I C -0.131 176.025 176.117 0.066 0.000 0.994 87 I CA -0.331 61.022 61.300 0.089 0.000 1.191 87 I CB 1.541 39.618 38.000 0.129 0.000 1.343 87 I HN 0.098 nan 8.210 nan 0.000 0.458 88 E N 5.106 125.326 120.200 0.033 0.000 2.224 88 E HA 0.494 4.845 4.350 0.002 0.000 0.265 88 E C -1.321 175.252 176.600 -0.045 0.000 0.878 88 E CA -0.694 55.709 56.400 0.005 0.000 0.759 88 E CB 2.822 32.520 29.700 -0.002 0.000 1.164 88 E HN 0.251 nan 8.360 nan 0.000 0.414 89 V N 3.735 123.631 119.914 -0.030 0.000 2.394 89 V HA 0.379 4.500 4.120 0.002 0.000 0.282 89 V C -0.257 175.816 176.094 -0.034 0.000 1.031 89 V CA -0.820 61.433 62.300 -0.078 0.000 0.881 89 V CB 1.077 32.851 31.823 -0.081 0.000 0.982 89 V HN 0.498 nan 8.190 nan 0.000 0.451 90 K N 5.244 125.635 120.400 -0.016 0.000 2.413 90 K HA 0.597 4.918 4.320 0.002 0.000 0.257 90 K C -0.931 175.721 176.600 0.087 0.000 0.946 90 K CA -0.491 55.842 56.287 0.077 0.000 0.823 90 K CB 2.591 35.215 32.500 0.208 0.000 1.109 90 K HN 0.536 nan 8.250 nan 0.000 0.427 91 I N 4.335 124.937 120.570 0.053 0.000 2.312 91 I HA 0.118 4.289 4.170 0.002 0.000 0.291 91 I C 1.426 177.567 176.117 0.041 0.000 1.031 91 I CA -0.188 61.135 61.300 0.039 0.000 1.293 91 I CB 0.563 38.574 38.000 0.019 0.000 1.403 91 I HN 0.413 nan 8.210 nan 0.000 0.484 92 L N 5.092 126.339 121.223 0.040 0.000 2.253 92 L HA 0.176 4.517 4.340 0.002 0.000 0.205 92 L C 0.714 177.588 176.870 0.006 0.000 1.078 92 L CA 0.704 55.556 54.840 0.020 0.000 0.805 92 L CB -0.209 41.852 42.059 0.004 0.000 0.963 92 L HN 0.488 nan 8.230 nan 0.000 0.459 93 K N 1.319 121.724 120.400 0.007 0.000 2.339 93 K HA 0.348 4.669 4.320 0.002 0.000 0.264 93 K C -0.664 175.936 176.600 -0.001 0.000 0.986 93 K CA -0.369 55.919 56.287 0.001 0.000 0.866 93 K CB 1.838 34.340 32.500 0.002 0.000 1.103 93 K HN -0.039 nan 8.250 nan 0.000 0.441 94 K N 1.094 121.490 120.400 -0.006 0.000 2.098 94 K HA 0.552 4.873 4.320 0.002 0.000 0.257 94 K C 0.270 176.858 176.600 -0.019 0.000 0.999 94 K CA -0.557 55.723 56.287 -0.013 0.000 0.924 94 K CB 1.566 34.059 32.500 -0.012 0.000 1.028 94 K HN 0.804 nan 8.250 nan 0.000 0.466 95 G N -0.622 108.160 108.800 -0.030 0.000 2.435 95 G HA2 0.321 4.282 3.960 0.002 0.000 0.296 95 G HA3 0.321 4.282 3.960 0.002 0.000 0.296 95 G C -0.305 174.563 174.900 -0.054 0.000 1.240 95 G CA -0.055 45.023 45.100 -0.037 0.000 0.872 95 G HN 0.454 nan 8.290 nan 0.000 0.480 96 A N -0.676 122.107 122.820 -0.062 0.000 2.119 96 A HA 0.254 4.575 4.320 0.002 0.000 0.217 96 A C 2.089 179.599 177.584 -0.124 0.000 1.153 96 A CA 2.577 54.568 52.037 -0.076 0.000 0.692 96 A CB -0.732 18.230 19.000 -0.063 0.000 0.799 96 A HN 1.577 nan 8.150 nan 0.000 0.458 97 T N -3.394 111.065 114.554 -0.158 0.000 3.235 97 T HA 0.110 4.461 4.350 0.002 0.000 0.251 97 T C 0.578 175.140 174.700 -0.230 0.000 1.060 97 T CA 0.436 62.372 62.100 -0.273 0.000 0.949 97 T CB -0.095 68.559 68.868 -0.355 0.000 1.020 97 T HN 0.200 nan 8.240 nan 0.000 0.564 98 D N 3.001 123.318 120.400 -0.138 0.000 2.106 98 D HA -0.164 4.477 4.640 0.002 0.000 0.191 98 D C 2.035 178.272 176.300 -0.105 0.000 0.997 98 D CA 1.801 55.745 54.000 -0.094 0.000 0.834 98 D CB -0.248 40.515 40.800 -0.062 0.000 0.956 98 D HN 0.677 nan 8.370 nan 0.000 0.448 99 D N 0.670 120.998 120.400 -0.121 0.000 2.123 99 D HA -0.179 4.462 4.640 0.002 0.000 0.196 99 D C 2.316 178.525 176.300 -0.151 0.000 0.992 99 D CA 0.756 54.689 54.000 -0.111 0.000 0.833 99 D CB -0.859 39.883 40.800 -0.097 0.000 0.954 99 D HN 0.286 nan 8.370 nan 0.000 0.455 100 L N -0.606 120.447 121.223 -0.283 0.000 2.044 100 L HA -0.049 4.292 4.340 0.002 0.000 0.205 100 L C 2.985 179.744 176.870 -0.185 0.000 1.075 100 L CA 0.947 55.526 54.840 -0.434 0.000 0.747 100 L CB -0.392 40.987 42.059 -1.134 0.000 0.903 100 L HN -0.035 nan 8.230 nan 0.000 0.435 101 M N -0.577 118.951 119.600 -0.120 0.000 2.117 101 M HA -0.208 4.273 4.480 0.002 0.000 0.262 101 M C 2.119 178.442 176.300 0.038 0.000 1.065 101 M CA 1.729 57.079 55.300 0.084 0.000 1.114 101 M CB -0.395 32.237 32.600 0.052 0.000 1.361 101 M HN 0.199 nan 8.290 nan 0.000 0.408 102 E N 0.451 120.644 120.200 -0.011 0.000 2.077 102 E HA -0.157 4.195 4.350 0.002 0.000 0.193 102 E C 2.084 178.685 176.600 0.002 0.000 0.989 102 E CA 1.341 57.737 56.400 -0.006 0.000 0.800 102 E CB -0.141 29.548 29.700 -0.019 0.000 0.746 102 E HN 0.501 nan 8.360 nan 0.000 0.452 103 A N 1.226 124.042 122.820 -0.008 0.000 1.898 103 A HA -0.083 4.239 4.320 0.002 0.000 0.216 103 A C 2.363 179.959 177.584 0.020 0.000 1.181 103 A CA 1.587 53.621 52.037 -0.004 0.000 0.620 103 A CB -0.628 18.357 19.000 -0.026 0.000 0.819 103 A HN 0.297 nan 8.150 nan 0.000 0.442 104 A N -0.185 122.673 122.820 0.063 0.000 1.933 104 A HA 0.183 4.504 4.320 0.002 0.000 0.218 104 A C 2.464 180.081 177.584 0.055 0.000 1.175 104 A CA 1.996 54.080 52.037 0.077 0.000 0.628 104 A CB -0.884 18.208 19.000 0.153 0.000 0.814 104 A HN 0.988 nan 8.150 nan 0.000 0.444 105 A N -0.241 122.603 122.820 0.040 0.000 1.898 105 A HA -0.125 4.196 4.320 0.002 0.000 0.216 105 A C 2.144 179.772 177.584 0.074 0.000 1.181 105 A CA 1.780 53.835 52.037 0.030 0.000 0.620 105 A CB -0.433 18.568 19.000 0.001 0.000 0.819 105 A HN 0.478 nan 8.150 nan 0.000 0.442 106 K N -0.362 120.066 120.400 0.047 0.000 2.209 106 K HA -0.129 4.192 4.320 0.002 0.000 0.204 106 K C 2.074 178.697 176.600 0.039 0.000 1.048 106 K CA 1.431 57.741 56.287 0.038 0.000 0.940 106 K CB -0.150 32.361 32.500 0.017 0.000 0.729 106 K HN 0.394 nan 8.250 nan 0.000 0.451 107 R N -0.557 119.969 120.500 0.044 0.000 2.276 107 R HA -0.029 4.312 4.340 0.002 0.000 0.203 107 R C 1.906 178.228 176.300 0.036 0.000 1.017 107 R CA 0.371 56.483 56.100 0.019 0.000 1.010 107 R CB -0.119 30.182 30.300 0.000 0.000 0.900 107 R HN 0.214 nan 8.270 nan 0.000 0.469 108 F N 0.791 120.696 119.950 -0.075 0.000 2.206 108 F HA -0.101 4.427 4.527 0.002 0.000 0.298 108 F C 2.081 177.799 175.800 -0.136 0.000 1.090 108 F CA 1.315 59.257 58.000 -0.096 0.000 1.323 108 F CB 0.119 39.072 39.000 -0.078 0.000 1.028 108 F HN -0.140 nan 8.300 nan 0.000 0.492 109 K N 0.257 120.530 120.400 -0.211 0.000 2.097 109 K HA -0.199 4.123 4.320 0.002 0.000 0.205 109 K C 1.813 178.220 176.600 -0.321 0.000 1.050 109 K CA 1.773 57.863 56.287 -0.329 0.000 0.938 109 K CB -0.039 32.374 32.500 -0.146 0.000 0.718 109 K HN 0.247 nan 8.250 nan 0.000 0.442 110 E N 0.704 120.777 120.200 -0.211 0.000 2.058 110 E HA -0.227 4.125 4.350 0.002 0.000 0.194 110 E C 2.044 178.502 176.600 -0.236 0.000 0.997 110 E CA 1.580 57.872 56.400 -0.181 0.000 0.801 110 E CB -0.041 29.591 29.700 -0.113 0.000 0.746 110 E HN 0.311 nan 8.360 nan 0.000 0.450 111 Q N -0.126 119.508 119.800 -0.277 0.000 2.135 111 Q HA -0.154 4.187 4.340 0.002 0.000 0.204 111 Q C 2.241 177.999 176.000 -0.403 0.000 0.981 111 Q CA 1.419 57.047 55.803 -0.292 0.000 0.856 111 Q CB -0.058 28.528 28.738 -0.253 0.000 0.902 111 Q HN 0.165 nan 8.270 nan 0.000 0.425 112 V N 0.102 119.624 119.914 -0.653 0.000 2.358 112 V HA -0.223 3.899 4.120 0.002 0.000 0.246 112 V C 1.996 177.829 176.094 -0.435 0.000 1.047 112 V CA 1.837 63.672 62.300 -0.775 0.000 1.035 112 V CB -0.411 30.684 31.823 -1.214 0.000 0.658 112 V HN 0.287 nan 8.190 nan 0.000 0.452 113 S N 0.233 115.729 115.700 -0.341 0.000 2.465 113 S HA -0.128 4.343 4.470 0.002 0.000 0.241 113 S C 1.745 176.230 174.600 -0.192 0.000 1.000 113 S CA 0.886 58.948 58.200 -0.229 0.000 0.964 113 S CB -0.333 62.750 63.200 -0.194 0.000 0.763 113 S HN 0.312 nan 8.310 nan 0.000 0.512 114 L N 1.359 122.470 121.223 -0.187 0.000 2.265 114 L HA 0.037 4.378 4.340 0.002 0.000 0.215 114 L C 2.455 179.264 176.870 -0.102 0.000 1.117 114 L CA 1.042 55.795 54.840 -0.145 0.000 0.782 114 L CB -1.326 40.649 42.059 -0.139 0.000 0.914 114 L HN 0.320 nan 8.230 nan 0.000 0.441 115 A N -0.722 122.057 122.820 -0.068 0.000 1.972 115 A HA -0.059 4.262 4.320 0.002 0.000 0.219 115 A C 1.305 178.889 177.584 0.001 0.000 1.169 115 A CA 0.602 52.661 52.037 0.038 0.000 0.635 115 A CB -0.632 18.445 19.000 0.129 0.000 0.810 115 A HN 0.295 nan 8.150 nan 0.000 0.446 116 I N 1.280 121.754 120.570 -0.159 0.000 2.352 116 I HA 0.209 4.380 4.170 0.002 0.000 0.290 116 I C -2.385 173.533 176.117 -0.332 0.000 1.036 116 I CA -2.160 58.870 61.300 -0.450 0.000 1.336 116 I CB 1.215 38.894 38.000 -0.535 0.000 1.407 116 I HN 0.020 nan 8.210 nan 0.000 0.497 117 P HA 0.149 nan 4.420 nan 0.000 0.271 117 P C -0.525 176.662 177.300 -0.187 0.000 1.218 117 P CA -0.459 62.535 63.100 -0.178 0.000 0.780 117 P CB 0.483 32.131 31.700 -0.087 0.000 0.901 118 R N 1.625 122.048 120.500 -0.129 0.000 2.585 118 R HA 0.234 4.575 4.340 0.002 0.000 0.275 118 R C 1.444 177.693 176.300 -0.085 0.000 1.018 118 R CA 1.475 57.511 56.100 -0.107 0.000 1.072 118 R CB -0.581 29.670 30.300 -0.082 0.000 0.953 118 R HN 0.903 nan 8.270 nan 0.000 0.419 119 G N 1.675 110.427 108.800 -0.080 0.000 2.225 119 G HA2 -0.284 3.677 3.960 0.002 0.000 0.254 119 G HA3 -0.284 3.677 3.960 0.002 0.000 0.254 119 G C 0.078 174.948 174.900 -0.051 0.000 0.988 119 G CA 0.240 45.309 45.100 -0.052 0.000 0.625 119 G HN 0.569 nan 8.290 nan 0.000 0.527 120 S N 0.908 116.547 115.700 -0.101 0.000 2.585 120 S HA 0.675 5.146 4.470 0.002 0.000 0.277 120 S C 0.149 174.657 174.600 -0.153 0.000 1.241 120 S CA 0.423 58.557 58.200 -0.110 0.000 1.041 120 S CB 1.536 64.610 63.200 -0.210 0.000 0.987 120 S HN 0.584 nan 8.310 nan 0.000 0.512 121 T N 4.255 118.794 114.554 -0.025 0.000 2.841 121 T HA 0.508 4.859 4.350 0.002 0.000 0.285 121 T C -2.787 172.011 174.700 0.163 0.000 0.991 121 T CA -1.375 60.731 62.100 0.009 0.000 0.966 121 T CB 1.511 70.397 68.868 0.029 0.000 0.962 121 T HN 0.346 nan 8.240 nan 0.000 0.438 122 P HA 0.301 nan 4.420 nan 0.000 0.278 122 P C -0.605 176.827 177.300 0.220 0.000 1.238 122 P CA -0.737 62.591 63.100 0.380 0.000 0.794 122 P CB 0.928 32.849 31.700 0.368 0.000 0.955 123 K N 1.978 122.516 120.400 0.229 0.000 2.379 123 K HA 0.157 4.478 4.320 0.002 0.000 0.284 123 K C 0.046 176.711 176.600 0.108 0.000 1.044 123 K CA -0.548 55.832 56.287 0.156 0.000 0.974 123 K CB 0.221 32.831 32.500 0.183 0.000 0.962 123 K HN 0.355 nan 8.250 nan 0.000 0.474 124 L N 4.741 126.008 121.223 0.073 0.000 2.391 124 L HA 0.078 4.420 4.340 0.002 0.000 0.249 124 L C 0.532 177.420 176.870 0.030 0.000 1.308 124 L CA 0.591 55.461 54.840 0.050 0.000 1.209 124 L CB -1.674 40.408 42.059 0.039 0.000 1.401 124 L HN 0.751 nan 8.230 nan 0.000 0.416 125 T N -2.217 112.345 114.554 0.014 0.000 2.841 125 T HA 0.907 5.258 4.350 0.002 0.000 0.296 125 T C 0.061 174.740 174.700 -0.035 0.000 1.166 125 T CA -0.268 61.822 62.100 -0.016 0.000 1.007 125 T CB 2.865 71.708 68.868 -0.042 0.000 1.253 125 T HN 0.669 nan 8.240 nan 0.000 0.511 126 G N 0.766 109.543 108.800 -0.040 0.000 2.422 126 G HA2 0.069 4.030 3.960 0.002 0.000 0.607 126 G HA3 0.069 4.030 3.960 0.002 0.000 0.607 126 G C -1.075 173.822 174.900 -0.006 0.000 1.270 126 G CA -0.841 44.236 45.100 -0.039 0.000 0.992 126 G HN 0.879 nan 8.290 nan 0.000 0.499 127 K N 0.074 120.476 120.400 0.003 0.000 2.276 127 K HA 0.555 4.877 4.320 0.002 0.000 0.259 127 K C 0.682 177.303 176.600 0.035 0.000 1.001 127 K CA 0.342 56.639 56.287 0.016 0.000 0.927 127 K CB 0.926 33.435 32.500 0.015 0.000 0.969 127 K HN 1.052 nan 8.250 nan 0.000 0.490 128 A N 1.454 124.294 122.820 0.033 0.000 2.303 128 A HA 0.454 4.776 4.320 0.002 0.000 0.317 128 A C -0.594 177.016 177.584 0.043 0.000 1.149 128 A CA -0.707 51.354 52.037 0.040 0.000 0.822 128 A CB 0.796 19.814 19.000 0.029 0.000 1.131 128 A HN 0.384 nan 8.150 nan 0.000 0.493 129 V N 2.704 122.652 119.914 0.057 0.000 2.448 129 V HA 0.331 4.452 4.120 0.002 0.000 0.295 129 V C -0.992 175.088 176.094 -0.024 0.000 1.025 129 V CA -0.797 61.535 62.300 0.054 0.000 0.859 129 V CB 1.617 33.540 31.823 0.166 0.000 0.988 129 V HN 0.848 nan 8.190 nan 0.000 0.431 130 D N 3.903 124.223 120.400 -0.133 0.000 2.392 130 D HA 0.391 5.032 4.640 0.002 0.000 0.228 130 D C -0.479 175.488 176.300 -0.555 0.000 1.074 130 D CA -0.151 53.623 54.000 -0.377 0.000 0.838 130 D CB 2.351 42.864 40.800 -0.478 0.000 1.067 130 D HN 0.270 nan 8.370 nan 0.000 0.511 131 V N 3.321 122.962 119.914 -0.454 0.000 2.383 131 V HA 0.188 4.309 4.120 0.002 0.000 0.275 131 V C -0.702 175.147 176.094 -0.408 0.000 1.036 131 V CA -0.617 61.451 62.300 -0.387 0.000 0.889 131 V CB 0.241 31.858 31.823 -0.344 0.000 0.985 131 V HN 0.333 nan 8.190 nan 0.000 0.459 132 Y N 5.024 125.295 120.300 -0.049 0.000 2.356 132 Y HA 0.571 5.123 4.550 0.002 0.000 0.334 132 Y C 0.048 175.921 175.900 -0.044 0.000 0.958 132 Y CA -1.098 56.981 58.100 -0.035 0.000 1.196 132 Y CB 1.284 39.737 38.460 -0.011 0.000 1.137 132 Y HN 0.450 nan 8.280 nan 0.000 0.485 133 L N 4.738 126.021 121.223 0.100 0.000 2.257 133 L HA 0.519 4.860 4.340 0.002 0.000 0.290 133 L C -0.587 176.313 176.870 0.050 0.000 1.044 133 L CA -0.884 53.978 54.840 0.036 0.000 0.810 133 L CB 0.881 42.933 42.059 -0.012 0.000 1.193 133 L HN 0.294 nan 8.230 nan 0.000 0.425 134 V N 2.874 122.815 119.914 0.046 0.000 2.275 134 V HA 0.214 4.335 4.120 0.002 0.000 0.272 134 V C 0.000 176.113 176.094 0.032 0.000 1.028 134 V CA -0.554 61.768 62.300 0.036 0.000 0.810 134 V CB 1.132 32.977 31.823 0.036 0.000 1.043 134 V HN 0.635 nan 8.190 nan 0.000 0.453 135 N N 3.538 122.253 118.700 0.025 0.000 2.437 135 N HA 0.207 4.949 4.740 0.002 0.000 0.243 135 N C 0.980 176.502 175.510 0.021 0.000 1.041 135 N CA -0.199 52.866 53.050 0.025 0.000 0.940 135 N CB 1.232 39.735 38.487 0.028 0.000 1.133 135 N HN 0.618 nan 8.380 nan 0.000 0.506 136 E N 1.999 122.214 120.200 0.026 0.000 2.427 136 E HA -0.014 4.337 4.350 0.002 0.000 0.196 136 E C -0.447 176.164 176.600 0.017 0.000 1.028 136 E CA 0.567 56.980 56.400 0.021 0.000 0.864 136 E CB 0.055 29.770 29.700 0.025 0.000 0.813 136 E HN 0.582 nan 8.360 nan 0.000 0.514 137 N N 0.890 119.600 118.700 0.018 0.000 2.752 137 N HA 0.087 4.828 4.740 0.002 0.000 0.260 137 N C -2.333 173.178 175.510 0.002 0.000 1.562 137 N CA -0.914 52.144 53.050 0.013 0.000 0.788 137 N CB 1.468 39.968 38.487 0.021 0.000 1.192 137 N HN -0.081 nan 8.380 nan 0.000 0.503 138 P HA -0.055 nan 4.420 nan 0.000 0.230 138 P C 0.190 177.465 177.300 -0.043 0.000 1.158 138 P CA 0.990 64.077 63.100 -0.020 0.000 0.769 138 P CB 0.375 32.064 31.700 -0.017 0.000 0.807 139 N N -0.174 118.506 118.700 -0.034 0.000 2.392 139 N HA -0.030 4.711 4.740 0.002 0.000 0.177 139 N C 0.569 176.051 175.510 -0.047 0.000 1.066 139 N CA 0.320 53.345 53.050 -0.043 0.000 0.895 139 N CB 0.070 38.542 38.487 -0.024 0.000 0.988 139 N HN 0.240 nan 8.380 nan 0.000 0.457 140 E N 1.694 121.874 120.200 -0.034 0.000 2.299 140 E HA 0.008 4.359 4.350 0.002 0.000 0.272 140 E C 0.283 176.840 176.600 -0.072 0.000 1.043 140 E CA 0.204 56.595 56.400 -0.015 0.000 0.895 140 E CB 0.351 30.067 29.700 0.026 0.000 1.011 140 E HN 0.258 nan 8.360 nan 0.000 0.432 141 K N 2.232 122.606 120.400 -0.043 0.000 2.644 141 K HA 0.475 4.796 4.320 0.002 0.000 0.198 141 K C -0.426 176.233 176.600 0.098 0.000 1.113 141 K CA -0.523 55.714 56.287 -0.084 0.000 1.073 141 K CB 0.933 33.309 32.500 -0.207 0.000 0.811 141 K HN 0.246 nan 8.250 nan 0.000 0.508 142 A N 1.075 123.977 122.820 0.138 0.000 2.310 142 A HA 0.645 4.967 4.320 0.002 0.000 0.299 142 A C -0.896 176.712 177.584 0.040 0.000 1.147 142 A CA -0.545 51.562 52.037 0.116 0.000 0.818 142 A CB 0.078 19.147 19.000 0.115 0.000 1.096 142 A HN 0.251 nan 8.150 nan 0.000 0.495 143 F N 1.878 121.895 119.950 0.110 0.000 2.412 143 F HA 0.479 5.007 4.527 0.002 0.000 0.348 143 F C 1.183 176.985 175.800 0.003 0.000 1.102 143 F CA 1.005 58.979 58.000 -0.044 0.000 1.196 143 F CB 1.377 40.343 39.000 -0.058 0.000 1.144 143 F HN 0.692 nan 8.300 nan 0.000 0.541 144 S N 2.159 117.960 115.700 0.169 0.000 2.567 144 S HA 0.383 4.854 4.470 0.002 0.000 0.270 144 S C -0.145 174.513 174.600 0.097 0.000 1.152 144 S CA -0.994 57.276 58.200 0.117 0.000 0.835 144 S CB 0.771 64.023 63.200 0.087 0.000 1.115 144 S HN 0.534 nan 8.310 nan 0.000 0.459 145 L N 1.181 122.454 121.223 0.083 0.000 2.362 145 L HA 0.024 4.366 4.340 0.002 0.000 0.219 145 L C 2.305 179.213 176.870 0.063 0.000 1.134 145 L CA 1.425 56.314 54.840 0.081 0.000 0.807 145 L CB -0.343 41.758 42.059 0.070 0.000 0.927 145 L HN 0.902 nan 8.230 nan 0.000 0.447 146 E N 0.904 121.137 120.200 0.054 0.000 2.481 146 E HA 0.004 4.355 4.350 0.002 0.000 0.198 146 E C 0.713 177.344 176.600 0.052 0.000 1.027 146 E CA -0.276 56.150 56.400 0.043 0.000 0.900 146 E CB -0.027 29.693 29.700 0.034 0.000 0.993 146 E HN 0.469 nan 8.360 nan 0.000 0.482 147 M N 0.844 120.483 119.600 0.065 0.000 2.250 147 M HA 0.203 4.685 4.480 0.002 0.000 0.325 147 M C -0.241 176.114 176.300 0.090 0.000 1.084 147 M CA 0.285 55.634 55.300 0.082 0.000 1.161 147 M CB 0.475 33.108 32.600 0.056 0.000 1.481 147 M HN -0.304 nan 8.290 nan 0.000 0.449 148 D N 1.933 122.405 120.400 0.120 0.000 2.373 148 D HA 0.221 4.862 4.640 0.002 0.000 0.227 148 D C -0.358 176.045 176.300 0.172 0.000 1.091 148 D CA -0.068 53.999 54.000 0.112 0.000 0.840 148 D CB 0.879 41.734 40.800 0.092 0.000 1.060 148 D HN 0.762 nan 8.370 nan 0.000 0.502 149 E N 1.189 121.494 120.200 0.175 0.000 2.465 149 E HA 0.053 4.404 4.350 0.002 0.000 0.195 149 E C 0.429 177.256 176.600 0.378 0.000 1.028 149 E CA -0.220 56.373 56.400 0.322 0.000 0.899 149 E CB 0.481 30.410 29.700 0.382 0.000 1.032 149 E HN 0.439 nan 8.360 nan 0.000 0.468 150 S N 0.719 116.554 115.700 0.225 0.000 2.593 150 S HA 0.277 4.749 4.470 0.002 0.000 0.269 150 S C -0.304 174.489 174.600 0.322 0.000 1.334 150 S CA -0.561 57.755 58.200 0.194 0.000 1.015 150 S CB 0.363 63.591 63.200 0.047 0.000 0.912 150 S HN 0.275 nan 8.310 nan 0.000 0.541 151 Y N -1.743 118.640 120.300 0.139 0.000 2.656 151 Y HA 0.761 5.312 4.550 0.002 0.000 0.334 151 Y C -0.446 175.512 175.900 0.097 0.000 1.179 151 Y CA -1.142 57.026 58.100 0.115 0.000 1.050 151 Y CB 0.712 39.254 38.460 0.136 0.000 1.308 151 Y HN 0.894 nan 8.280 nan 0.000 0.456 152 G N 2.103 110.991 108.800 0.147 0.000 2.530 152 G HA2 0.597 4.559 3.960 0.002 0.000 0.316 152 G HA3 0.597 4.559 3.960 0.002 0.000 0.316 152 G C -2.247 172.780 174.900 0.211 0.000 1.298 152 G CA -0.960 44.181 45.100 0.068 0.000 0.948 152 G HN 0.849 nan 8.290 nan 0.000 0.486 153 L N 2.458 123.794 121.223 0.189 0.000 2.356 153 L HA 0.651 4.993 4.340 0.002 0.000 0.277 153 L C -0.489 176.458 176.870 0.128 0.000 0.996 153 L CA -0.871 54.093 54.840 0.207 0.000 0.822 153 L CB 1.544 43.776 42.059 0.289 0.000 1.256 153 L HN 0.441 nan 8.230 nan 0.000 0.413 154 R N 4.082 124.648 120.500 0.110 0.000 2.513 154 R HA 0.620 4.962 4.340 0.002 0.000 0.301 154 R C -1.500 174.851 176.300 0.085 0.000 0.968 154 R CA -0.716 55.437 56.100 0.088 0.000 0.872 154 R CB 2.644 32.991 30.300 0.078 0.000 1.177 154 R HN 0.310 nan 8.270 nan 0.000 0.444 155 V N 2.065 122.024 119.914 0.074 0.000 2.540 155 V HA 0.574 4.695 4.120 0.002 0.000 0.302 155 V C -0.350 175.779 176.094 0.059 0.000 1.035 155 V CA -0.583 61.753 62.300 0.060 0.000 0.873 155 V CB 1.819 33.666 31.823 0.041 0.000 0.992 155 V HN 1.008 nan 8.190 nan 0.000 0.428 156 S N 4.274 120.008 115.700 0.056 0.000 2.565 156 S HA 0.726 5.197 4.470 0.002 0.000 0.269 156 S C -3.370 171.258 174.600 0.046 0.000 1.153 156 S CA -1.563 56.669 58.200 0.052 0.000 0.835 156 S CB 2.157 65.388 63.200 0.053 0.000 1.122 156 S HN 0.415 nan 8.310 nan 0.000 0.462 157 P HA 0.339 nan 4.420 nan 0.000 0.267 157 P C -0.787 176.534 177.300 0.036 0.000 1.200 157 P CA -0.079 63.037 63.100 0.027 0.000 0.772 157 P CB 0.637 32.344 31.700 0.012 0.000 0.855 158 S N 1.964 117.686 115.700 0.037 0.000 2.756 158 S HA 0.606 5.077 4.470 0.002 0.000 0.303 158 S C 0.327 174.949 174.600 0.036 0.000 1.135 158 S CA 0.339 58.568 58.200 0.048 0.000 1.066 158 S CB -0.437 62.809 63.200 0.076 0.000 1.008 158 S HN 0.874 nan 8.310 nan 0.000 0.482 159 G N 4.069 112.886 108.800 0.028 0.000 2.550 159 G HA2 -0.133 3.828 3.960 0.002 0.000 0.277 159 G HA3 -0.133 3.828 3.960 0.002 0.000 0.277 159 G C 0.802 175.708 174.900 0.010 0.000 1.190 159 G CA 0.140 45.251 45.100 0.019 0.000 0.971 159 G HN 1.709 nan 8.290 nan 0.000 0.559 160 A N -2.013 120.811 122.820 0.007 0.000 2.108 160 A HA 0.502 4.824 4.320 0.002 0.000 0.206 160 A C 1.461 179.045 177.584 -0.001 0.000 1.212 160 A CA 1.772 53.809 52.037 -0.001 0.000 0.843 160 A CB 0.405 19.403 19.000 -0.003 0.000 0.902 160 A HN 0.492 nan 8.150 nan 0.000 0.477 161 D N -0.159 120.245 120.400 0.006 0.000 2.501 161 D HA 0.184 4.825 4.640 0.002 0.000 0.224 161 D C 0.425 176.734 176.300 0.014 0.000 1.202 161 D CA 0.051 54.055 54.000 0.007 0.000 0.829 161 D CB 0.402 41.206 40.800 0.008 0.000 1.023 161 D HN 0.613 nan 8.370 nan 0.000 0.499 162 R N -1.545 118.966 120.500 0.018 0.000 2.766 162 R HA 0.741 5.082 4.340 0.002 0.000 0.270 162 R C -1.398 174.918 176.300 0.026 0.000 1.035 162 R CA -0.915 55.199 56.100 0.024 0.000 0.911 162 R CB 1.155 31.473 30.300 0.029 0.000 1.243 162 R HN -0.222 nan 8.270 nan 0.000 0.460 163 V N 0.938 120.867 119.914 0.026 0.000 2.604 163 V HA 0.363 4.484 4.120 0.002 0.000 0.305 163 V C -0.788 175.318 176.094 0.020 0.000 1.043 163 V CA -1.014 61.301 62.300 0.026 0.000 0.888 163 V CB 1.811 33.647 31.823 0.022 0.000 0.995 163 V HN 0.770 nan 8.190 nan 0.000 0.429 164 N N 3.118 121.847 118.700 0.050 0.000 2.546 164 N HA 0.527 5.268 4.740 0.002 0.000 0.238 164 N C -0.474 175.075 175.510 0.066 0.000 0.984 164 N CA -0.218 52.883 53.050 0.086 0.000 0.935 164 N CB 1.564 40.161 38.487 0.184 0.000 1.122 164 N HN 0.911 nan 8.380 nan 0.000 0.510 165 A N 3.060 125.877 122.820 -0.005 0.000 2.253 165 A HA 0.527 4.849 4.320 0.002 0.000 0.316 165 A C -0.302 177.309 177.584 0.045 0.000 1.327 165 A CA -0.434 51.613 52.037 0.018 0.000 0.917 165 A CB 0.258 19.259 19.000 0.001 0.000 1.162 165 A HN 0.512 nan 8.150 nan 0.000 0.535 166 T N 3.742 118.364 114.554 0.113 0.000 2.791 166 T HA 0.494 4.845 4.350 0.002 0.000 0.288 166 T C -0.322 174.444 174.700 0.110 0.000 0.999 166 T CA 0.076 62.268 62.100 0.152 0.000 0.952 166 T CB 0.273 69.251 68.868 0.183 0.000 0.938 166 T HN 0.473 nan 8.240 nan 0.000 0.444 167 I N 3.259 123.881 120.570 0.086 0.000 2.336 167 I HA 0.366 4.537 4.170 0.002 0.000 0.292 167 I C 0.222 176.396 176.117 0.094 0.000 0.991 167 I CA -0.432 60.924 61.300 0.093 0.000 1.227 167 I CB 1.593 39.608 38.000 0.025 0.000 1.366 167 I HN 0.476 nan 8.210 nan 0.000 0.466 168 T N 5.642 120.270 114.554 0.123 0.000 2.809 168 T HA 0.770 5.122 4.350 0.002 0.000 0.284 168 T C -0.485 174.288 174.700 0.122 0.000 0.992 168 T CA -0.631 61.527 62.100 0.097 0.000 0.957 168 T CB 1.513 70.425 68.868 0.074 0.000 0.942 168 T HN 0.676 nan 8.240 nan 0.000 0.439 169 A N 2.687 125.565 122.820 0.097 0.000 2.515 169 A HA 0.578 4.900 4.320 0.002 0.000 0.298 169 A C 0.560 178.189 177.584 0.076 0.000 1.059 169 A CA -0.965 51.139 52.037 0.112 0.000 0.698 169 A CB 0.996 20.073 19.000 0.129 0.000 1.289 169 A HN 0.826 nan 8.150 nan 0.000 0.404 170 N N 0.079 118.829 118.700 0.082 0.000 2.453 170 N HA -0.040 4.701 4.740 0.002 0.000 0.183 170 N C 0.606 176.154 175.510 0.065 0.000 1.041 170 N CA 1.228 54.318 53.050 0.065 0.000 0.900 170 N CB 0.091 38.616 38.487 0.065 0.000 0.961 170 N HN 0.769 nan 8.380 nan 0.000 0.443 171 S N -1.636 114.107 115.700 0.072 0.000 2.638 171 S HA 0.193 4.664 4.470 0.002 0.000 0.274 171 S C 0.355 174.952 174.600 -0.004 0.000 1.157 171 S CA -0.970 57.263 58.200 0.056 0.000 0.826 171 S CB 0.672 63.947 63.200 0.126 0.000 1.139 171 S HN 0.076 nan 8.310 nan 0.000 0.474 172 F N 1.353 121.151 119.950 -0.254 0.000 2.161 172 F HA 0.015 4.543 4.527 0.002 0.000 0.300 172 F C 1.288 176.869 175.800 -0.365 0.000 1.089 172 F CA 1.511 59.286 58.000 -0.375 0.000 1.282 172 F CB -0.537 38.108 39.000 -0.592 0.000 1.010 172 F HN 0.556 nan 8.300 nan 0.000 0.485 173 F N 0.808 120.582 119.950 -0.294 0.000 2.146 173 F HA 0.060 4.589 4.527 0.002 0.000 0.298 173 F C 2.787 178.315 175.800 -0.453 0.000 1.096 173 F CA 1.267 58.985 58.000 -0.470 0.000 1.275 173 F CB -1.530 37.360 39.000 -0.183 0.000 1.008 173 F HN 0.033 nan 8.300 nan 0.000 0.480 174 G N -0.513 108.314 108.800 0.045 0.000 2.432 174 G HA2 -0.259 3.702 3.960 0.002 0.000 0.219 174 G HA3 -0.259 3.702 3.960 0.002 0.000 0.219 174 G C 1.721 176.626 174.900 0.008 0.000 1.135 174 G CA 0.754 45.965 45.100 0.185 0.000 0.767 174 G HN 0.296 nan 8.290 nan 0.000 0.550 175 M N 0.874 120.380 119.600 -0.157 0.000 2.099 175 M HA -0.072 4.409 4.480 0.002 0.000 0.262 175 M C 2.776 178.874 176.300 -0.336 0.000 1.067 175 M CA 1.988 57.166 55.300 -0.204 0.000 1.124 175 M CB -0.054 32.438 32.600 -0.180 0.000 1.353 175 M HN 0.355 nan 8.290 nan 0.000 0.410 176 R N -1.346 118.819 120.500 -0.558 0.000 2.115 176 R HA -0.107 4.234 4.340 0.002 0.000 0.226 176 R C 1.782 177.902 176.300 -0.299 0.000 1.100 176 R CA 1.586 57.401 56.100 -0.475 0.000 0.980 176 R CB -1.185 28.721 30.300 -0.656 0.000 0.875 176 R HN 0.394 nan 8.270 nan 0.000 0.445 177 H N 0.574 119.473 119.070 -0.285 0.000 2.353 177 H HA -0.027 4.531 4.556 0.002 0.000 0.298 177 H C 2.176 177.114 175.328 -0.651 0.000 1.103 177 H CA 1.757 57.602 56.048 -0.337 0.000 1.293 177 H CB -0.776 28.899 29.762 -0.145 0.000 1.372 177 H HN 0.522 nan 8.280 nan 0.000 0.501 178 G N 0.412 108.768 108.800 -0.739 0.000 2.418 178 G HA2 -0.183 3.778 3.960 0.002 0.000 0.217 178 G HA3 -0.183 3.778 3.960 0.002 0.000 0.217 178 G C 1.965 176.681 174.900 -0.307 0.000 1.158 178 G CA 0.585 45.189 45.100 -0.827 0.000 0.771 178 G HN 0.317 nan 8.290 nan 0.000 0.545 179 L N -0.102 120.989 121.223 -0.219 0.000 2.131 179 L HA -0.042 4.299 4.340 0.002 0.000 0.210 179 L C 2.771 179.687 176.870 0.077 0.000 1.092 179 L CA 1.197 55.983 54.840 -0.090 0.000 0.759 179 L CB -0.170 41.824 42.059 -0.109 0.000 0.903 179 L HN 0.216 nan 8.230 nan 0.000 0.435 180 E N -0.252 119.931 120.200 -0.027 0.000 2.028 180 E HA -0.162 4.190 4.350 0.002 0.000 0.191 180 E C 2.078 178.693 176.600 0.025 0.000 0.988 180 E CA 1.831 58.233 56.400 0.003 0.000 0.799 180 E CB -0.124 29.550 29.700 -0.044 0.000 0.755 180 E HN 0.264 nan 8.360 nan 0.000 0.447 181 T N 1.285 115.816 114.554 -0.038 0.000 2.684 181 T HA -0.182 4.169 4.350 0.002 0.000 0.267 181 T C 1.738 176.519 174.700 0.135 0.000 1.036 181 T CA 1.306 63.430 62.100 0.040 0.000 1.148 181 T CB -0.428 68.487 68.868 0.079 0.000 0.863 181 T HN 0.110 nan 8.240 nan 0.000 0.436 182 L N 2.164 123.487 121.223 0.167 0.000 2.012 182 L HA -0.126 4.215 4.340 0.002 0.000 0.210 182 L C 2.584 179.743 176.870 0.482 0.000 1.073 182 L CA 2.322 57.338 54.840 0.294 0.000 0.748 182 L CB -1.060 41.163 42.059 0.273 0.000 0.891 182 L HN 0.376 nan 8.230 nan 0.000 0.431 183 S N -1.531 114.442 115.700 0.456 0.000 2.440 183 S HA -0.251 4.220 4.470 0.002 0.000 0.238 183 S C 1.775 176.543 174.600 0.281 0.000 1.010 183 S CA 1.225 59.582 58.200 0.262 0.000 0.972 183 S CB -0.721 62.467 63.200 -0.020 0.000 0.774 183 S HN 0.718 nan 8.310 nan 0.000 0.501 184 Q N 0.264 120.198 119.800 0.224 0.000 2.472 184 Q HA 0.265 4.606 4.340 0.002 0.000 0.208 184 Q C 1.198 177.292 176.000 0.157 0.000 0.958 184 Q CA 0.424 56.331 55.803 0.172 0.000 0.932 184 Q CB -0.252 28.560 28.738 0.123 0.000 1.007 184 Q HN 0.590 nan 8.270 nan 0.000 0.508 185 L N 0.023 121.360 121.223 0.191 0.000 2.629 185 L HA 0.206 4.547 4.340 0.002 0.000 0.230 185 L C -0.302 176.490 176.870 -0.130 0.000 1.151 185 L CA -0.215 54.630 54.840 0.008 0.000 0.924 185 L CB 0.191 42.224 42.059 -0.044 0.000 1.137 185 L HN 0.045 nan 8.230 nan 0.000 0.457 186 F N 0.300 120.268 119.950 0.029 0.000 2.443 186 F HA 0.522 5.050 4.527 0.002 0.000 0.335 186 F C 0.186 176.012 175.800 0.043 0.000 1.104 186 F CA -1.089 56.933 58.000 0.037 0.000 1.013 186 F CB 1.669 40.680 39.000 0.019 0.000 1.136 186 F HN -0.335 nan 8.300 nan 0.000 0.470 187 V N 0.463 120.504 119.914 0.212 0.000 2.789 187 V HA 0.533 4.654 4.120 0.002 0.000 0.311 187 V C -1.251 174.988 176.094 0.241 0.000 1.073 187 V CA -1.104 61.300 62.300 0.174 0.000 0.921 187 V CB 1.820 33.679 31.823 0.059 0.000 1.009 187 V HN 0.603 nan 8.190 nan 0.000 0.426 188 F N 3.040 123.042 119.950 0.087 0.000 2.410 188 F HA 0.554 5.082 4.527 0.002 0.000 0.349 188 F C 0.273 176.113 175.800 0.066 0.000 1.117 188 F CA -0.438 57.611 58.000 0.081 0.000 1.104 188 F CB 1.198 40.235 39.000 0.061 0.000 1.122 188 F HN 0.805 nan 8.300 nan 0.000 0.483 189 D N 5.582 125.645 120.400 -0.561 0.000 2.411 189 D HA 0.058 4.699 4.640 0.002 0.000 0.225 189 D C 0.379 176.236 176.300 -0.737 0.000 1.156 189 D CA -0.196 53.542 54.000 -0.438 0.000 0.874 189 D CB 0.654 41.296 40.800 -0.262 0.000 1.034 189 D HN 0.663 nan 8.370 nan 0.000 0.502 190 D N 3.310 123.506 120.400 -0.340 0.000 2.355 190 D HA -0.083 4.558 4.640 0.002 0.000 0.218 190 D C 1.893 178.161 176.300 -0.053 0.000 1.004 190 D CA 0.055 53.990 54.000 -0.107 0.000 0.880 190 D CB 0.056 40.981 40.800 0.208 0.000 0.911 190 D HN 0.463 nan 8.370 nan 0.000 0.528 191 I N 0.092 120.617 120.570 -0.076 0.000 2.233 191 I HA -0.108 4.063 4.170 0.002 0.000 0.243 191 I C 2.406 178.438 176.117 -0.142 0.000 1.093 191 I CA 0.881 62.153 61.300 -0.047 0.000 1.380 191 I CB -0.051 37.948 38.000 -0.003 0.000 1.067 191 I HN -0.121 nan 8.210 nan 0.000 0.413 192 R N -0.092 120.233 120.500 -0.291 0.000 2.334 192 R HA 0.036 4.377 4.340 0.002 0.000 0.212 192 R C -0.402 175.590 176.300 -0.513 0.000 0.897 192 R CA 0.043 55.852 56.100 -0.486 0.000 1.056 192 R CB 0.397 30.212 30.300 -0.808 0.000 1.046 192 R HN 0.141 nan 8.270 nan 0.000 0.513 193 D N 0.966 121.120 120.400 -0.411 0.000 2.716 193 D HA -0.177 4.464 4.640 0.002 0.000 0.239 193 D C -0.941 175.287 176.300 -0.121 0.000 1.125 193 D CA 1.183 55.033 54.000 -0.249 0.000 0.681 193 D CB -1.442 39.410 40.800 0.086 0.000 1.070 193 D HN 0.516 nan 8.370 nan 0.000 0.432 194 H N -0.588 118.242 119.070 -0.400 0.000 2.466 194 H HA 0.466 5.024 4.556 0.002 0.000 0.338 194 H C 0.189 175.429 175.328 -0.147 0.000 1.091 194 H CA -1.255 54.695 56.048 -0.163 0.000 1.207 194 H CB 1.708 31.411 29.762 -0.099 0.000 1.466 194 H HN -0.030 nan 8.280 nan 0.000 0.493 195 L N 4.850 126.217 121.223 0.240 0.000 2.313 195 L HA 0.274 4.616 4.340 0.002 0.000 0.282 195 L C -1.221 175.772 176.870 0.204 0.000 1.092 195 L CA 0.148 55.166 54.840 0.297 0.000 0.831 195 L CB -0.090 42.160 42.059 0.318 0.000 1.159 195 L HN 0.474 nan 8.230 nan 0.000 0.442 196 L N 5.337 126.675 121.223 0.191 0.000 2.286 196 L HA 0.684 5.025 4.340 0.002 0.000 0.265 196 L C -0.370 176.531 176.870 0.052 0.000 1.012 196 L CA -0.712 54.198 54.840 0.116 0.000 0.818 196 L CB 1.886 44.004 42.059 0.099 0.000 1.337 196 L HN 0.635 nan 8.230 nan 0.000 0.438 197 M N 0.678 120.242 119.600 -0.059 0.000 2.413 197 M HA 0.375 4.856 4.480 0.002 0.000 0.287 197 M C -1.507 174.726 176.300 -0.111 0.000 1.186 197 M CA -0.661 54.469 55.300 -0.284 0.000 0.927 197 M CB 2.338 34.616 32.600 -0.537 0.000 1.715 197 M HN 0.251 nan 8.290 nan 0.000 0.478 198 V N 4.747 124.597 119.914 -0.107 0.000 2.540 198 V HA 0.036 4.157 4.120 0.002 0.000 0.297 198 V C 1.213 177.340 176.094 0.054 0.000 1.024 198 V CA 0.583 62.917 62.300 0.057 0.000 1.105 198 V CB 0.549 32.390 31.823 0.031 0.000 0.938 198 V HN 0.954 nan 8.190 nan 0.000 0.482 199 R N 2.373 122.954 120.500 0.136 0.000 2.062 199 R HA 0.010 4.351 4.340 0.002 0.000 0.226 199 R C -0.071 176.282 176.300 0.087 0.000 1.125 199 R CA 0.951 57.110 56.100 0.098 0.000 0.966 199 R CB 0.361 30.738 30.300 0.130 0.000 0.861 199 R HN 0.818 nan 8.270 nan 0.000 0.433 200 D N 0.897 121.366 120.400 0.115 0.000 2.440 200 D HA 0.217 4.858 4.640 0.002 0.000 0.252 200 D C -1.305 175.051 176.300 0.093 0.000 1.180 200 D CA -0.242 53.815 54.000 0.095 0.000 0.894 200 D CB 2.239 43.100 40.800 0.101 0.000 1.111 200 D HN -0.109 nan 8.370 nan 0.000 0.544 201 V N 2.494 122.455 119.914 0.078 0.000 2.540 201 V HA 0.406 4.527 4.120 0.002 0.000 0.302 201 V C -0.141 175.997 176.094 0.074 0.000 1.035 201 V CA -0.823 61.524 62.300 0.079 0.000 0.873 201 V CB 2.103 33.971 31.823 0.076 0.000 0.992 201 V HN 0.359 nan 8.190 nan 0.000 0.428 202 N N 4.162 122.904 118.700 0.071 0.000 2.576 202 N HA 0.580 5.322 4.740 0.002 0.000 0.269 202 N C -1.373 174.174 175.510 0.061 0.000 1.058 202 N CA -0.233 52.854 53.050 0.062 0.000 0.860 202 N CB 0.909 39.424 38.487 0.048 0.000 1.249 202 N HN 0.650 nan 8.380 nan 0.000 0.525 203 I N 1.764 122.374 120.570 0.067 0.000 2.433 203 I HA 0.422 4.593 4.170 0.002 0.000 0.292 203 I C -0.360 175.740 176.117 -0.028 0.000 1.001 203 I CA -0.777 60.553 61.300 0.048 0.000 1.119 203 I CB 1.893 39.957 38.000 0.108 0.000 1.289 203 I HN 0.529 nan 8.210 nan 0.000 0.438 204 S N 3.560 119.214 115.700 -0.077 0.000 2.532 204 S HA 0.750 5.221 4.470 0.002 0.000 0.299 204 S C -1.199 173.268 174.600 -0.222 0.000 1.105 204 S CA -0.671 57.430 58.200 -0.165 0.000 1.018 204 S CB 2.410 65.559 63.200 -0.086 0.000 1.021 204 S HN 0.574 nan 8.310 nan 0.000 0.483 205 D N 0.769 120.928 120.400 -0.402 0.000 2.837 205 D HA 0.522 5.163 4.640 0.002 0.000 0.220 205 D C -1.553 174.625 176.300 -0.204 0.000 1.236 205 D CA -0.343 53.484 54.000 -0.290 0.000 0.838 205 D CB 1.870 42.448 40.800 -0.370 0.000 1.647 205 D HN 0.861 nan 8.370 nan 0.000 0.486 206 K N 1.103 121.381 120.400 -0.203 0.000 2.557 206 K HA 0.620 4.941 4.320 0.002 0.000 0.261 206 K C -3.119 172.920 176.600 -0.935 0.000 0.932 206 K CA -1.590 54.461 56.287 -0.393 0.000 0.829 206 K CB 2.623 34.978 32.500 -0.241 0.000 1.358 206 K HN 0.019 nan 8.250 nan 0.000 0.430 207 P HA 0.011 nan 4.420 nan 0.000 0.275 207 P C 0.781 177.691 177.300 -0.650 0.000 1.227 207 P CA -0.568 61.718 63.100 -1.357 0.000 0.781 207 P CB 1.340 32.464 31.700 -0.961 0.000 0.906 208 V N 2.349 121.935 119.914 -0.546 0.000 2.343 208 V HA -0.162 3.959 4.120 0.002 0.000 0.247 208 V C 0.574 176.327 176.094 -0.568 0.000 1.051 208 V CA 1.767 63.748 62.300 -0.530 0.000 1.036 208 V CB -1.107 30.366 31.823 -0.582 0.000 0.654 208 V HN 0.477 nan 8.190 nan 0.000 0.451 209 Y N -0.263 119.971 120.300 -0.110 0.000 2.393 209 Y HA 0.434 4.985 4.550 0.002 0.000 0.341 209 Y C -1.545 174.354 175.900 -0.001 0.000 0.988 209 Y CA -2.543 55.539 58.100 -0.029 0.000 1.078 209 Y CB 1.164 39.637 38.460 0.022 0.000 1.203 209 Y HN -0.064 nan 8.280 nan 0.000 0.453 210 P HA -0.109 nan 4.420 nan 0.000 0.227 210 P C -0.370 177.046 177.300 0.193 0.000 1.161 210 P CA 1.144 64.333 63.100 0.148 0.000 0.788 210 P CB 0.473 32.245 31.700 0.121 0.000 0.822 211 Y N 1.832 122.193 120.300 0.101 0.000 2.478 211 Y HA 0.421 4.972 4.550 0.002 0.000 0.329 211 Y C -0.133 175.807 175.900 0.066 0.000 0.967 211 Y CA -0.945 57.192 58.100 0.061 0.000 1.255 211 Y CB 0.764 39.229 38.460 0.009 0.000 1.103 211 Y HN -0.269 nan 8.280 nan 0.000 0.497 212 R N 4.685 125.202 120.500 0.029 0.000 2.412 212 R HA 0.577 4.918 4.340 0.002 0.000 0.304 212 R C -0.496 175.796 176.300 -0.014 0.000 1.066 212 R CA -0.789 55.369 56.100 0.097 0.000 0.923 212 R CB 1.514 31.921 30.300 0.179 0.000 1.156 212 R HN 0.764 nan 8.270 nan 0.000 0.513 213 G N 2.353 111.169 108.800 0.027 0.000 2.605 213 G HA2 0.734 4.695 3.960 0.002 0.000 0.296 213 G HA3 0.734 4.695 3.960 0.002 0.000 0.296 213 G C -0.896 174.018 174.900 0.024 0.000 1.304 213 G CA -0.666 44.428 45.100 -0.010 0.000 0.941 213 G HN 0.349 nan 8.290 nan 0.000 0.475 214 I N 0.614 121.206 120.570 0.036 0.000 2.466 214 I HA 0.330 4.501 4.170 0.002 0.000 0.289 214 I C -0.653 175.429 176.117 -0.057 0.000 1.026 214 I CA -0.654 60.617 61.300 -0.048 0.000 1.078 214 I CB 2.377 40.357 38.000 -0.032 0.000 1.249 214 I HN 0.268 nan 8.210 nan 0.000 0.429 215 L N 7.103 128.182 121.223 -0.241 0.000 2.265 215 L HA 0.478 4.820 4.340 0.002 0.000 0.288 215 L C -1.242 175.281 176.870 -0.579 0.000 1.058 215 L CA -0.582 53.969 54.840 -0.480 0.000 0.809 215 L CB 1.018 42.727 42.059 -0.583 0.000 1.179 215 L HN 0.498 nan 8.230 nan 0.000 0.429 216 L N 5.446 126.300 121.223 -0.614 0.000 2.294 216 L HA 0.402 4.743 4.340 0.002 0.000 0.283 216 L C -0.689 175.865 176.870 -0.527 0.000 1.015 216 L CA -0.253 54.241 54.840 -0.577 0.000 0.831 216 L CB 1.314 43.076 42.059 -0.494 0.000 1.217 216 L HN 0.552 nan 8.230 nan 0.000 0.420 217 D N 2.525 122.661 120.400 -0.439 0.000 2.336 217 D HA 0.154 4.795 4.640 0.002 0.000 0.249 217 D C 0.536 176.825 176.300 -0.017 0.000 1.213 217 D CA 0.082 54.005 54.000 -0.129 0.000 0.870 217 D CB 1.053 41.801 40.800 -0.086 0.000 1.076 217 D HN 0.602 nan 8.370 nan 0.000 0.483 218 T N 0.833 115.481 114.554 0.155 0.000 3.248 218 T HA 0.546 4.897 4.350 0.002 0.000 0.271 218 T C 0.809 175.780 174.700 0.451 0.000 1.005 218 T CA 0.040 62.347 62.100 0.345 0.000 0.902 218 T CB 0.470 69.597 68.868 0.432 0.000 1.102 218 T HN 0.254 nan 8.240 nan 0.000 0.548 219 A N 1.067 124.100 122.820 0.355 0.000 2.141 219 A HA 0.471 4.792 4.320 0.002 0.000 0.201 219 A C 2.135 179.857 177.584 0.230 0.000 1.344 219 A CA -0.241 51.976 52.037 0.301 0.000 0.971 219 A CB 0.063 19.208 19.000 0.241 0.000 1.035 219 A HN 0.298 nan 8.150 nan 0.000 0.480 220 R N 0.721 121.339 120.500 0.198 0.000 2.148 220 R HA 0.197 4.538 4.340 0.002 0.000 0.223 220 R C -0.324 176.015 176.300 0.064 0.000 1.088 220 R CA 0.836 56.980 56.100 0.073 0.000 0.985 220 R CB 0.014 30.314 30.300 0.000 0.000 0.880 220 R HN 0.451 nan 8.270 nan 0.000 0.451 221 N N -2.176 116.627 118.700 0.172 0.000 2.710 221 N HA 0.047 4.788 4.740 0.002 0.000 0.257 221 N C -1.822 173.869 175.510 0.301 0.000 1.327 221 N CA -0.666 52.475 53.050 0.151 0.000 0.861 221 N CB 1.284 39.777 38.487 0.010 0.000 1.532 221 N HN -0.096 nan 8.380 nan 0.000 0.499 222 Y N 0.829 121.198 120.300 0.116 0.000 2.301 222 Y HA 0.406 4.957 4.550 0.002 0.000 0.325 222 Y C -0.883 175.104 175.900 0.145 0.000 1.203 222 Y CA 0.039 58.268 58.100 0.215 0.000 1.255 222 Y CB 0.587 39.103 38.460 0.093 0.000 1.232 222 Y HN 0.431 nan 8.280 nan 0.000 0.501 223 Y N 3.403 123.415 120.300 -0.480 0.000 2.350 223 Y HA 0.275 4.827 4.550 0.002 0.000 0.338 223 Y C 0.139 175.781 175.900 -0.430 0.000 0.961 223 Y CA -1.082 56.853 58.100 -0.274 0.000 1.100 223 Y CB 1.662 40.043 38.460 -0.132 0.000 1.179 223 Y HN 0.693 nan 8.280 nan 0.000 0.454 224 S N 2.480 118.170 115.700 -0.018 0.000 2.568 224 S HA 0.026 4.497 4.470 0.002 0.000 0.282 224 S C 1.146 175.815 174.600 0.114 0.000 1.338 224 S CA -0.454 57.811 58.200 0.110 0.000 1.045 224 S CB 0.534 63.814 63.200 0.133 0.000 0.873 224 S HN 0.783 nan 8.310 nan 0.000 0.516 225 I N 0.091 120.778 120.570 0.195 0.000 2.361 225 I HA -0.089 4.082 4.170 0.002 0.000 0.251 225 I C 2.155 178.265 176.117 -0.012 0.000 1.133 225 I CA 1.772 63.155 61.300 0.137 0.000 1.413 225 I CB -0.554 37.584 38.000 0.231 0.000 1.073 225 I HN 0.948 nan 8.210 nan 0.000 0.424 226 E N 1.481 121.680 120.200 -0.002 0.000 2.085 226 E HA -0.292 4.059 4.350 0.002 0.000 0.194 226 E C 2.226 178.773 176.600 -0.087 0.000 0.994 226 E CA 2.098 58.459 56.400 -0.064 0.000 0.801 226 E CB -0.198 29.489 29.700 -0.022 0.000 0.743 226 E HN 0.786 nan 8.360 nan 0.000 0.453 227 S N -0.011 115.671 115.700 -0.031 0.000 2.428 227 S HA -0.082 4.390 4.470 0.002 0.000 0.230 227 S C 2.036 176.597 174.600 -0.065 0.000 1.014 227 S CA 0.745 58.937 58.200 -0.013 0.000 0.957 227 S CB -0.397 62.840 63.200 0.060 0.000 0.784 227 S HN 0.323 nan 8.310 nan 0.000 0.499 228 I N 1.548 122.045 120.570 -0.122 0.000 2.252 228 I HA -0.132 4.039 4.170 0.002 0.000 0.245 228 I C 2.696 178.598 176.117 -0.359 0.000 1.102 228 I CA 1.234 62.373 61.300 -0.268 0.000 1.385 228 I CB -0.238 37.569 38.000 -0.323 0.000 1.064 228 I HN 0.261 nan 8.210 nan 0.000 0.414 229 K N 0.446 120.630 120.400 -0.359 0.000 2.057 229 K HA -0.212 4.109 4.320 0.002 0.000 0.207 229 K C 2.273 178.677 176.600 -0.327 0.000 1.049 229 K CA 1.304 57.245 56.287 -0.577 0.000 0.931 229 K CB -0.236 31.686 32.500 -0.963 0.000 0.714 229 K HN 0.176 nan 8.250 nan 0.000 0.440 230 R N 0.703 121.074 120.500 -0.214 0.000 2.091 230 R HA -0.142 4.200 4.340 0.002 0.000 0.238 230 R C 1.944 178.197 176.300 -0.079 0.000 1.136 230 R CA 1.973 58.012 56.100 -0.102 0.000 0.959 230 R CB -0.267 29.990 30.300 -0.071 0.000 0.856 230 R HN 0.141 nan 8.270 nan 0.000 0.437 231 T N 1.090 115.594 114.554 -0.083 0.000 2.746 231 T HA -0.123 4.228 4.350 0.002 0.000 0.267 231 T C 1.808 176.465 174.700 -0.072 0.000 1.039 231 T CA 1.603 63.700 62.100 -0.004 0.000 1.142 231 T CB -0.146 68.638 68.868 -0.140 0.000 0.866 231 T HN 0.215 nan 8.240 nan 0.000 0.444 232 I N 0.909 121.366 120.570 -0.189 0.000 2.208 232 I HA -0.176 3.995 4.170 0.002 0.000 0.245 232 I C 2.695 178.840 176.117 0.046 0.000 1.097 232 I CA 1.356 62.612 61.300 -0.073 0.000 1.363 232 I CB -0.401 37.625 38.000 0.044 0.000 1.051 232 I HN 0.326 nan 8.210 nan 0.000 0.413 233 E N 0.889 121.148 120.200 0.098 0.000 2.058 233 E HA -0.268 4.084 4.350 0.002 0.000 0.194 233 E C 2.360 178.874 176.600 -0.144 0.000 0.997 233 E CA 1.525 57.941 56.400 0.026 0.000 0.801 233 E CB -0.224 29.506 29.700 0.049 0.000 0.746 233 E HN 0.544 nan 8.360 nan 0.000 0.450 234 A N 0.912 123.550 122.820 -0.304 0.000 1.933 234 A HA -0.186 4.136 4.320 0.002 0.000 0.218 234 A C 2.148 179.405 177.584 -0.545 0.000 1.175 234 A CA 1.353 52.975 52.037 -0.692 0.000 0.628 234 A CB -0.440 17.674 19.000 -1.476 0.000 0.814 234 A HN 0.145 nan 8.150 nan 0.000 0.444 235 M N -0.515 119.000 119.600 -0.142 0.000 2.086 235 M HA -0.166 4.315 4.480 0.002 0.000 0.261 235 M C 2.558 178.898 176.300 0.067 0.000 1.067 235 M CA 1.582 56.963 55.300 0.135 0.000 1.116 235 M CB -0.458 32.245 32.600 0.173 0.000 1.348 235 M HN 0.460 nan 8.290 nan 0.000 0.407 236 A N 0.389 123.225 122.820 0.027 0.000 1.940 236 A HA -0.094 4.228 4.320 0.002 0.000 0.219 236 A C 2.330 179.917 177.584 0.005 0.000 1.176 236 A CA 1.918 53.982 52.037 0.045 0.000 0.631 236 A CB -0.956 18.055 19.000 0.018 0.000 0.814 236 A HN 0.536 nan 8.150 nan 0.000 0.446 237 A N -0.444 122.335 122.820 -0.068 0.000 2.070 237 A HA 0.092 4.414 4.320 0.002 0.000 0.220 237 A C 1.711 179.268 177.584 -0.045 0.000 1.159 237 A CA 1.834 53.818 52.037 -0.089 0.000 0.656 237 A CB -0.636 18.257 19.000 -0.179 0.000 0.800 237 A HN 1.224 nan 8.150 nan 0.000 0.453 238 V N -5.625 114.288 119.914 -0.002 0.000 3.159 238 V HA 0.374 4.495 4.120 0.002 0.000 0.333 238 V C 0.324 176.430 176.094 0.020 0.000 1.424 238 V CA 0.151 62.499 62.300 0.081 0.000 1.125 238 V CB -0.865 31.099 31.823 0.235 0.000 1.075 238 V HN 0.467 nan 8.190 nan 0.000 0.482 239 K N -0.025 120.365 120.400 -0.017 0.000 3.281 239 K HA -0.163 4.158 4.320 0.002 0.000 0.295 239 K C -0.019 176.665 176.600 0.140 0.000 1.233 239 K CA 0.696 56.946 56.287 -0.062 0.000 0.866 239 K CB -1.935 30.173 32.500 -0.652 0.000 1.265 239 K HN 0.560 nan 8.250 nan 0.000 0.482 240 L N 1.634 122.968 121.223 0.185 0.000 2.426 240 L HA 0.074 4.415 4.340 0.002 0.000 0.271 240 L C 1.462 178.444 176.870 0.187 0.000 1.169 240 L CA -0.037 54.923 54.840 0.199 0.000 0.836 240 L CB 0.337 42.523 42.059 0.213 0.000 1.112 240 L HN 0.267 nan 8.230 nan 0.000 0.465 241 N N -0.866 117.912 118.700 0.131 0.000 2.159 241 N HA 0.049 4.790 4.740 0.002 0.000 0.217 241 N C -0.434 175.033 175.510 -0.072 0.000 1.223 241 N CA -0.277 52.835 53.050 0.103 0.000 0.896 241 N CB 0.946 39.539 38.487 0.177 0.000 1.064 241 N HN 0.425 nan 8.380 nan 0.000 0.518 242 T N 0.809 115.289 114.554 -0.123 0.000 2.949 242 T HA 0.312 4.663 4.350 0.002 0.000 0.300 242 T C -1.815 172.890 174.700 0.007 0.000 0.988 242 T CA -0.516 61.449 62.100 -0.226 0.000 0.993 242 T CB 0.994 69.445 68.868 -0.695 0.000 0.984 242 T HN 0.174 nan 8.240 nan 0.000 0.442 243 F N 4.590 124.471 119.950 -0.116 0.000 2.334 243 F HA 0.384 4.913 4.527 0.002 0.000 0.367 243 F C 0.267 176.088 175.800 0.035 0.000 1.115 243 F CA -0.869 57.097 58.000 -0.057 0.000 1.116 243 F CB 0.432 39.400 39.000 -0.053 0.000 1.230 243 F HN 0.611 nan 8.300 nan 0.000 0.484 244 H N 7.012 125.915 119.070 -0.278 0.000 2.705 244 H HA 0.097 4.654 4.556 0.002 0.000 0.291 244 H C -1.353 173.681 175.328 -0.488 0.000 1.085 244 H CA -0.833 55.048 56.048 -0.278 0.000 1.357 244 H CB 0.266 29.956 29.762 -0.120 0.000 1.419 244 H HN 0.650 nan 8.280 nan 0.000 0.462 245 W N 7.456 128.463 121.300 -0.488 0.000 2.292 245 W HA 0.162 4.823 4.660 0.002 0.000 0.352 245 W C -0.654 175.599 176.519 -0.442 0.000 0.962 245 W CA -1.050 55.906 57.345 -0.648 0.000 1.496 245 W CB -0.791 28.361 29.460 -0.514 0.000 1.381 245 W HN 0.802 nan 8.180 nan 0.000 0.363 246 H N 5.293 124.202 119.070 -0.268 0.000 3.118 246 H HA 0.121 4.678 4.556 0.002 0.000 0.266 246 H C 1.094 176.408 175.328 -0.023 0.000 1.465 246 H CA 0.464 56.375 56.048 -0.228 0.000 1.460 246 H CB 0.203 29.760 29.762 -0.342 0.000 1.661 246 H HN 0.552 nan 8.280 nan 0.000 0.516 247 I N 3.168 123.611 120.570 -0.212 0.000 3.603 247 I HA 0.023 4.194 4.170 0.002 0.000 0.297 247 I C -0.075 175.962 176.117 -0.133 0.000 1.269 247 I CA 0.473 61.677 61.300 -0.161 0.000 1.361 247 I CB 0.175 37.841 38.000 -0.557 0.000 1.063 247 I HN 0.646 nan 8.210 nan 0.000 0.448 248 T N -3.033 111.334 114.554 -0.311 0.000 2.903 248 T HA 0.527 4.878 4.350 0.002 0.000 0.299 248 T C -0.800 173.766 174.700 -0.223 0.000 1.093 248 T CA -0.793 61.134 62.100 -0.288 0.000 1.002 248 T CB 2.964 71.557 68.868 -0.458 0.000 1.127 248 T HN -0.038 nan 8.240 nan 0.000 0.488 249 D N -0.457 119.937 120.400 -0.009 0.000 2.865 249 D HA 0.285 4.926 4.640 0.002 0.000 0.343 249 D C 0.958 177.338 176.300 0.133 0.000 1.372 249 D CA -0.490 53.574 54.000 0.107 0.000 0.862 249 D CB 1.540 42.496 40.800 0.261 0.000 1.425 249 D HN 0.451 nan 8.370 nan 0.000 0.501 250 S N -0.192 115.564 115.700 0.094 0.000 2.382 250 S HA -0.197 4.275 4.470 0.002 0.000 0.228 250 S C 1.613 176.324 174.600 0.185 0.000 1.027 250 S CA 1.489 59.758 58.200 0.116 0.000 0.991 250 S CB -0.078 63.140 63.200 0.030 0.000 0.823 250 S HN 0.349 nan 8.310 nan 0.000 0.469 251 Q N 0.960 120.844 119.800 0.139 0.000 2.230 251 Q HA 0.127 4.469 4.340 0.002 0.000 0.202 251 Q C 0.736 176.845 176.000 0.182 0.000 0.963 251 Q CA 0.743 56.630 55.803 0.140 0.000 0.866 251 Q CB 0.167 28.943 28.738 0.064 0.000 0.931 251 Q HN 0.623 nan 8.270 nan 0.000 0.452 252 S N -2.021 113.806 115.700 0.213 0.000 2.595 252 S HA 0.496 4.967 4.470 0.002 0.000 0.270 252 S C -1.590 173.203 174.600 0.321 0.000 1.145 252 S CA -0.999 57.356 58.200 0.258 0.000 0.825 252 S CB 0.318 63.659 63.200 0.236 0.000 1.107 252 S HN 0.130 nan 8.310 nan 0.000 0.461 253 F N 2.875 122.952 119.950 0.212 0.000 2.660 253 F HA 0.498 5.027 4.527 0.002 0.000 0.352 253 F C -2.123 173.842 175.800 0.275 0.000 1.257 253 F CA -2.008 56.143 58.000 0.251 0.000 1.200 253 F CB 2.095 41.209 39.000 0.190 0.000 1.473 253 F HN 0.478 nan 8.300 nan 0.000 0.561 254 P HA -0.073 nan 4.420 nan 0.000 0.240 254 P C 0.375 177.933 177.300 0.430 0.000 1.190 254 P CA 0.448 63.784 63.100 0.393 0.000 0.781 254 P CB -0.156 31.803 31.700 0.433 0.000 0.931 255 F N 1.853 121.979 119.950 0.293 0.000 2.506 255 F HA 0.141 4.669 4.527 0.002 0.000 0.371 255 F C 0.272 176.209 175.800 0.228 0.000 1.078 255 F CA -0.523 57.608 58.000 0.217 0.000 1.195 255 F CB 0.587 39.628 39.000 0.069 0.000 1.099 255 F HN -0.389 nan 8.300 nan 0.000 0.548 256 V N 6.483 125.973 119.914 -0.707 0.000 2.364 256 V HA 0.008 4.129 4.120 0.002 0.000 0.252 256 V C 0.553 175.996 176.094 -1.085 0.000 1.075 256 V CA 0.030 61.715 62.300 -1.025 0.000 1.033 256 V CB 0.189 31.466 31.823 -0.908 0.000 1.116 256 V HN 0.812 nan 8.190 nan 0.000 0.488 257 T N 3.365 117.556 114.554 -0.605 0.000 2.727 257 T HA 0.127 4.479 4.350 0.002 0.000 0.298 257 T C 1.353 175.986 174.700 -0.111 0.000 0.942 257 T CA -0.143 61.758 62.100 -0.331 0.000 0.997 257 T CB 0.818 69.677 68.868 -0.014 0.000 0.917 257 T HN 0.743 nan 8.240 nan 0.000 0.487 258 T N 4.834 119.305 114.554 -0.137 0.000 2.867 258 T HA -0.038 4.313 4.350 0.002 0.000 0.268 258 T C 1.835 176.485 174.700 -0.082 0.000 1.057 258 T CA 1.141 63.196 62.100 -0.075 0.000 1.136 258 T CB 0.045 68.862 68.868 -0.084 0.000 0.874 258 T HN 0.611 nan 8.240 nan 0.000 0.466 259 K N 0.358 120.696 120.400 -0.103 0.000 2.228 259 K HA 0.097 4.418 4.320 0.002 0.000 0.202 259 K C 0.731 177.200 176.600 -0.218 0.000 1.051 259 K CA 0.619 56.822 56.287 -0.140 0.000 0.960 259 K CB 0.312 32.735 32.500 -0.128 0.000 0.743 259 K HN 0.003 nan 8.250 nan 0.000 0.458 260 R N 0.738 121.098 120.500 -0.233 0.000 2.681 260 R HA 0.147 4.488 4.340 0.002 0.000 0.277 260 R C -2.345 173.752 176.300 -0.339 0.000 1.563 260 R CA -1.472 54.421 56.100 -0.346 0.000 1.673 260 R CB 0.644 30.679 30.300 -0.441 0.000 1.258 260 R HN 0.064 nan 8.270 nan 0.000 0.650 261 P HA -0.116 nan 4.420 nan 0.000 0.220 261 P C 0.534 177.315 177.300 -0.864 0.000 1.148 261 P CA 0.894 63.733 63.100 -0.435 0.000 0.803 261 P CB 0.418 31.927 31.700 -0.318 0.000 0.782 262 N N -0.106 118.136 118.700 -0.764 0.000 2.289 262 N HA -0.077 4.665 4.740 0.002 0.000 0.184 262 N C 1.870 176.783 175.510 -0.995 0.000 1.016 262 N CA 0.739 53.136 53.050 -1.088 0.000 0.872 262 N CB -0.957 36.889 38.487 -1.067 0.000 0.973 262 N HN 0.232 nan 8.380 nan 0.000 0.433 263 L N -0.215 120.511 121.223 -0.828 0.000 2.017 263 L HA -0.205 4.136 4.340 0.002 0.000 0.208 263 L C 2.303 178.736 176.870 -0.729 0.000 1.073 263 L CA 1.431 55.664 54.840 -1.012 0.000 0.745 263 L CB -0.670 40.438 42.059 -1.585 0.000 0.894 263 L HN 0.309 nan 8.230 nan 0.000 0.432 264 Y N -0.740 119.267 120.300 -0.488 0.000 2.420 264 Y HA 0.055 4.606 4.550 0.002 0.000 0.292 264 Y C 2.274 178.113 175.900 -0.101 0.000 1.119 264 Y CA 0.242 58.273 58.100 -0.115 0.000 1.229 264 Y CB -0.529 37.931 38.460 0.000 0.000 1.026 264 Y HN -0.109 nan 8.280 nan 0.000 0.554 265 K N 0.500 120.415 120.400 -0.809 0.000 2.057 265 K HA -0.046 4.275 4.320 0.002 0.000 0.206 265 K C 1.718 178.281 176.600 -0.060 0.000 1.050 265 K CA 2.000 57.992 56.287 -0.492 0.000 0.935 265 K CB -0.372 31.720 32.500 -0.681 0.000 0.715 265 K HN 0.413 nan 8.250 nan 0.000 0.439 266 F N -0.721 119.092 119.950 -0.227 0.000 2.416 266 F HA 0.018 4.546 4.527 0.002 0.000 0.296 266 F C 2.297 178.063 175.800 -0.058 0.000 1.099 266 F CA 0.152 58.073 58.000 -0.132 0.000 1.427 266 F CB 0.084 38.994 39.000 -0.151 0.000 1.079 266 F HN 0.164 nan 8.300 nan 0.000 0.536 267 G N 0.122 109.000 108.800 0.129 0.000 2.545 267 G HA2 0.212 4.173 3.960 0.002 0.000 0.212 267 G HA3 0.212 4.173 3.960 0.002 0.000 0.212 267 G C 0.751 175.790 174.900 0.232 0.000 1.144 267 G CA 0.368 45.583 45.100 0.191 0.000 0.813 267 G HN 0.270 nan 8.290 nan 0.000 0.531 268 A N 0.026 122.974 122.820 0.212 0.000 2.507 268 A HA 0.425 4.746 4.320 0.002 0.000 0.235 268 A C 1.457 179.105 177.584 0.107 0.000 1.070 268 A CA -0.236 51.904 52.037 0.171 0.000 0.768 268 A CB 0.363 19.448 19.000 0.141 0.000 1.011 268 A HN 0.237 nan 8.150 nan 0.000 0.502 269 L N 1.098 122.362 121.223 0.067 0.000 2.141 269 L HA -0.016 4.325 4.340 0.002 0.000 0.209 269 L C 1.245 178.113 176.870 -0.003 0.000 1.094 269 L CA 1.553 56.415 54.840 0.038 0.000 0.763 269 L CB -0.372 41.704 42.059 0.029 0.000 0.908 269 L HN 0.931 nan 8.230 nan 0.000 0.437 270 S N -3.696 111.978 115.700 -0.044 0.000 2.611 270 S HA 0.357 4.829 4.470 0.002 0.000 0.268 270 S C -2.477 172.089 174.600 -0.058 0.000 1.156 270 S CA -1.038 57.132 58.200 -0.049 0.000 0.817 270 S CB 1.275 64.429 63.200 -0.078 0.000 1.122 270 S HN -0.294 nan 8.310 nan 0.000 0.466 271 P HA 0.022 nan 4.420 nan 0.000 0.220 271 P C 0.904 178.168 177.300 -0.060 0.000 1.148 271 P CA 1.175 64.266 63.100 -0.015 0.000 0.803 271 P CB 0.044 31.742 31.700 -0.003 0.000 0.782 272 Q N -0.798 118.934 119.800 -0.114 0.000 2.354 272 Q HA 0.055 4.397 4.340 0.002 0.000 0.203 272 Q C 0.683 176.484 176.000 -0.331 0.000 0.933 272 Q CA 0.777 56.489 55.803 -0.152 0.000 0.901 272 Q CB -0.246 28.423 28.738 -0.115 0.000 1.007 272 Q HN 0.211 nan 8.270 nan 0.000 0.495 273 K N 1.201 121.303 120.400 -0.495 0.000 2.751 273 K HA 0.197 4.518 4.320 0.002 0.000 0.252 273 K C -0.800 175.367 176.600 -0.721 0.000 1.277 273 K CA -0.173 55.428 56.287 -1.143 0.000 1.226 273 K CB -0.046 31.891 32.500 -0.938 0.000 1.658 273 K HN 0.003 nan 8.250 nan 0.000 0.303 274 V N -2.244 117.402 119.914 -0.447 0.000 3.130 274 V HA 0.518 4.639 4.120 0.002 0.000 0.310 274 V C -1.350 174.614 176.094 -0.216 0.000 1.158 274 V CA -1.203 60.975 62.300 -0.203 0.000 1.029 274 V CB 1.243 33.001 31.823 -0.109 0.000 1.057 274 V HN 0.201 nan 8.190 nan 0.000 0.436 275 Y N 1.304 121.740 120.300 0.225 0.000 2.464 275 Y HA 0.623 5.174 4.550 0.002 0.000 0.326 275 Y C 1.058 176.962 175.900 0.006 0.000 0.969 275 Y CA -0.328 57.895 58.100 0.205 0.000 1.270 275 Y CB 1.193 39.826 38.460 0.289 0.000 1.103 275 Y HN 0.967 nan 8.280 nan 0.000 0.491 276 T N -1.525 113.085 114.554 0.092 0.000 2.766 276 T HA 0.192 4.543 4.350 0.002 0.000 0.295 276 T C 1.249 175.932 174.700 -0.029 0.000 1.024 276 T CA -0.741 61.325 62.100 -0.056 0.000 1.018 276 T CB 1.091 69.933 68.868 -0.044 0.000 1.002 276 T HN 0.619 nan 8.240 nan 0.000 0.532 277 K N 0.725 121.071 120.400 -0.091 0.000 2.063 277 K HA -0.115 4.206 4.320 0.002 0.000 0.208 277 K C 2.627 179.214 176.600 -0.022 0.000 1.048 277 K CA 1.367 57.617 56.287 -0.063 0.000 0.928 277 K CB -0.669 31.787 32.500 -0.073 0.000 0.713 277 K HN 0.722 nan 8.250 nan 0.000 0.442 278 A N 1.664 124.481 122.820 -0.006 0.000 1.902 278 A HA -0.107 4.215 4.320 0.002 0.000 0.217 278 A C 2.423 180.041 177.584 0.057 0.000 1.181 278 A CA 1.810 53.860 52.037 0.021 0.000 0.623 278 A CB -0.686 18.325 19.000 0.019 0.000 0.818 278 A HN 0.334 nan 8.150 nan 0.000 0.443 279 A N 0.005 122.879 122.820 0.090 0.000 1.877 279 A HA -0.099 4.222 4.320 0.002 0.000 0.216 279 A C 2.131 179.823 177.584 0.181 0.000 1.186 279 A CA 1.600 53.735 52.037 0.163 0.000 0.620 279 A CB -0.649 18.506 19.000 0.259 0.000 0.822 279 A HN 0.495 nan 8.150 nan 0.000 0.443 280 I N -0.950 119.696 120.570 0.127 0.000 2.226 280 I HA -0.264 3.907 4.170 0.002 0.000 0.245 280 I C 2.764 178.878 176.117 -0.005 0.000 1.100 280 I CA 1.314 62.630 61.300 0.027 0.000 1.374 280 I CB -0.354 37.470 38.000 -0.294 0.000 1.057 280 I HN 0.283 nan 8.210 nan 0.000 0.413 281 R N 0.638 121.132 120.500 -0.010 0.000 2.091 281 R HA -0.194 4.147 4.340 0.002 0.000 0.238 281 R C 2.186 178.539 176.300 0.089 0.000 1.136 281 R CA 1.518 57.633 56.100 0.024 0.000 0.959 281 R CB -0.331 29.981 30.300 0.020 0.000 0.856 281 R HN 0.465 nan 8.270 nan 0.000 0.437 282 E N 0.033 120.295 120.200 0.103 0.000 2.058 282 E HA -0.184 4.167 4.350 0.002 0.000 0.194 282 E C 2.048 178.757 176.600 0.180 0.000 0.997 282 E CA 1.570 58.049 56.400 0.132 0.000 0.801 282 E CB -0.015 29.747 29.700 0.104 0.000 0.746 282 E HN 0.107 nan 8.360 nan 0.000 0.450 283 V N 0.769 120.793 119.914 0.183 0.000 2.343 283 V HA -0.219 3.902 4.120 0.002 0.000 0.247 283 V C 2.319 178.587 176.094 0.289 0.000 1.051 283 V CA 1.259 63.688 62.300 0.215 0.000 1.036 283 V CB -0.300 31.689 31.823 0.277 0.000 0.654 283 V HN 0.135 nan 8.190 nan 0.000 0.451 284 V N 0.199 120.267 119.914 0.257 0.000 2.358 284 V HA -0.241 3.881 4.120 0.002 0.000 0.246 284 V C 2.604 178.854 176.094 0.260 0.000 1.047 284 V CA 2.326 64.781 62.300 0.258 0.000 1.035 284 V CB -0.739 31.190 31.823 0.177 0.000 0.658 284 V HN 0.521 nan 8.190 nan 0.000 0.452 285 R N 0.149 120.784 120.500 0.224 0.000 2.066 285 R HA -0.152 4.190 4.340 0.002 0.000 0.232 285 R C 2.097 178.536 176.300 0.231 0.000 1.131 285 R CA 1.880 58.101 56.100 0.201 0.000 0.955 285 R CB -1.004 29.388 30.300 0.154 0.000 0.851 285 R HN 0.398 nan 8.270 nan 0.000 0.432 286 F N 0.553 120.568 119.950 0.109 0.000 2.120 286 F HA -0.101 4.427 4.527 0.002 0.000 0.300 286 F C 2.040 177.914 175.800 0.123 0.000 1.095 286 F CA 2.249 60.306 58.000 0.094 0.000 1.249 286 F CB -0.772 38.265 39.000 0.063 0.000 0.995 286 F HN 0.224 nan 8.300 nan 0.000 0.480 287 G N 0.141 109.159 108.800 0.363 0.000 2.421 287 G HA2 -0.292 3.669 3.960 0.002 0.000 0.216 287 G HA3 -0.292 3.669 3.960 0.002 0.000 0.216 287 G C 1.554 176.652 174.900 0.332 0.000 1.171 287 G CA 0.923 46.199 45.100 0.292 0.000 0.775 287 G HN 0.419 nan 8.290 nan 0.000 0.543 288 L N 0.860 122.312 121.223 0.381 0.000 2.012 288 L HA -0.051 4.291 4.340 0.002 0.000 0.210 288 L C 2.581 179.698 176.870 0.411 0.000 1.073 288 L CA 2.380 57.528 54.840 0.513 0.000 0.748 288 L CB -0.839 41.450 42.059 0.383 0.000 0.891 288 L HN 0.391 nan 8.230 nan 0.000 0.431 289 E N -0.645 119.676 120.200 0.202 0.000 2.273 289 E HA -0.228 4.123 4.350 0.002 0.000 0.198 289 E C 1.573 178.317 176.600 0.240 0.000 1.002 289 E CA 1.155 57.640 56.400 0.142 0.000 0.828 289 E CB -0.067 29.611 29.700 -0.037 0.000 0.747 289 E HN 0.494 nan 8.360 nan 0.000 0.491 290 R N -1.000 119.615 120.500 0.192 0.000 2.546 290 R HA 0.158 4.499 4.340 0.002 0.000 0.320 290 R C 0.566 177.002 176.300 0.227 0.000 1.021 290 R CA 0.370 56.543 56.100 0.122 0.000 1.088 290 R CB 1.144 31.437 30.300 -0.010 0.000 1.278 290 R HN 0.160 nan 8.270 nan 0.000 0.557 291 G N 0.855 109.929 108.800 0.456 0.000 2.198 291 G HA2 -0.245 3.716 3.960 0.002 0.000 0.260 291 G HA3 -0.245 3.716 3.960 0.002 0.000 0.260 291 G C -0.107 175.085 174.900 0.488 0.000 1.025 291 G CA 0.219 45.654 45.100 0.559 0.000 0.769 291 G HN 0.158 nan 8.290 nan 0.000 0.507 292 V N 0.748 120.918 119.914 0.426 0.000 2.357 292 V HA 0.460 4.581 4.120 0.002 0.000 0.284 292 V C 0.854 176.827 176.094 -0.202 0.000 1.018 292 V CA -0.869 61.510 62.300 0.133 0.000 0.841 292 V CB 1.582 33.483 31.823 0.130 0.000 0.991 292 V HN 0.510 nan 8.190 nan 0.000 0.437 293 R N 4.237 124.290 120.500 -0.745 0.000 2.316 293 R HA 0.411 4.752 4.340 0.002 0.000 0.314 293 R C -1.065 175.082 176.300 -0.256 0.000 1.069 293 R CA -0.289 55.194 56.100 -1.027 0.000 0.959 293 R CB 0.952 30.616 30.300 -1.059 0.000 0.987 293 R HN 0.516 nan 8.270 nan 0.000 0.446 294 V N 7.591 127.490 119.914 -0.024 0.000 2.334 294 V HA 0.197 4.318 4.120 0.002 0.000 0.267 294 V C 0.159 176.389 176.094 0.227 0.000 1.040 294 V CA -0.482 61.971 62.300 0.256 0.000 0.866 294 V CB 0.904 33.025 31.823 0.496 0.000 1.019 294 V HN 0.688 nan 8.190 nan 0.000 0.468 295 L N 9.026 130.307 121.223 0.097 0.000 2.276 295 L HA 0.563 4.905 4.340 0.002 0.000 0.286 295 L C -2.181 174.646 176.870 -0.072 0.000 1.024 295 L CA -1.781 53.068 54.840 0.015 0.000 0.826 295 L CB 2.336 44.389 42.059 -0.010 0.000 1.211 295 L HN 0.413 nan 8.230 nan 0.000 0.422 296 P HA 0.173 nan 4.420 nan 0.000 0.281 296 P C -1.439 175.742 177.300 -0.198 0.000 1.249 296 P CA -0.358 62.413 63.100 -0.547 0.000 0.810 296 P CB 1.378 32.348 31.700 -1.216 0.000 1.008 297 E N 1.933 122.009 120.200 -0.206 0.000 2.210 297 E HA 0.378 4.729 4.350 0.002 0.000 0.266 297 E C -1.841 174.672 176.600 -0.145 0.000 0.883 297 E CA -0.812 55.466 56.400 -0.203 0.000 0.761 297 E CB 1.030 30.686 29.700 -0.074 0.000 1.156 297 E HN 0.260 nan 8.360 nan 0.000 0.412 298 F N 4.611 124.444 119.950 -0.195 0.000 2.325 298 F HA 0.251 4.780 4.527 0.002 0.000 0.369 298 F C -0.349 175.503 175.800 0.086 0.000 1.095 298 F CA -0.880 57.144 58.000 0.040 0.000 1.082 298 F CB 0.794 40.048 39.000 0.422 0.000 1.289 298 F HN 0.386 nan 8.300 nan 0.000 0.462 299 D N 4.768 124.896 120.400 -0.453 0.000 2.401 299 D HA 0.481 5.122 4.640 0.002 0.000 0.254 299 D C -0.732 175.423 176.300 -0.241 0.000 1.192 299 D CA 0.591 54.454 54.000 -0.227 0.000 0.885 299 D CB 0.982 41.660 40.800 -0.203 0.000 1.147 299 D HN 0.692 nan 8.370 nan 0.000 0.478 300 A N 4.485 127.367 122.820 0.105 0.000 2.606 300 A HA 0.572 4.893 4.320 0.002 0.000 0.293 300 A C -2.438 175.253 177.584 0.178 0.000 1.082 300 A CA -0.922 51.227 52.037 0.187 0.000 0.685 300 A CB 1.994 21.389 19.000 0.657 0.000 1.284 300 A HN 0.393 nan 8.150 nan 0.000 0.408 301 P HA 0.250 nan 4.420 nan 0.000 0.261 301 P C 0.628 177.691 177.300 -0.394 0.000 1.268 301 P CA 0.960 63.740 63.100 -0.533 0.000 0.833 301 P CB 0.395 31.497 31.700 -0.997 0.000 1.231 302 A N 0.056 122.659 122.820 -0.362 0.000 2.250 302 A HA 0.387 4.709 4.320 0.002 0.000 0.283 302 A C 0.071 177.643 177.584 -0.021 0.000 1.206 302 A CA -0.124 51.767 52.037 -0.244 0.000 0.840 302 A CB -0.939 17.924 19.000 -0.229 0.000 1.220 302 A HN 0.225 nan 8.150 nan 0.000 0.505 303 H N -3.372 115.579 119.070 -0.199 0.000 2.770 303 H HA -0.089 4.468 4.556 0.002 0.000 0.309 303 H C -0.265 174.997 175.328 -0.111 0.000 1.206 303 H CA 0.755 56.727 56.048 -0.127 0.000 1.147 303 H CB -2.338 27.365 29.762 -0.098 0.000 1.422 303 H HN 1.281 nan 8.280 nan 0.000 0.420 304 V N -3.373 116.519 119.914 -0.036 0.000 2.876 304 V HA 1.007 5.128 4.120 0.002 0.000 0.312 304 V C 0.510 176.607 176.094 0.004 0.000 1.085 304 V CA 0.171 62.466 62.300 -0.010 0.000 0.945 304 V CB 2.744 34.451 31.823 -0.194 0.000 1.017 304 V HN 0.482 nan 8.190 nan 0.000 0.428 305 G N 1.935 110.789 108.800 0.091 0.000 3.326 305 G HA2 0.201 4.162 3.960 0.002 0.000 0.138 305 G HA3 0.201 4.162 3.960 0.002 0.000 0.138 305 G C -0.354 174.321 174.900 -0.374 0.000 1.172 305 G CA -0.319 44.664 45.100 -0.195 0.000 1.485 305 G HN 0.724 nan 8.290 nan 0.000 0.725 306 E N 1.603 121.735 120.200 -0.112 0.000 2.465 306 E HA 0.387 4.738 4.350 0.002 0.000 0.260 306 E C 1.088 177.756 176.600 0.114 0.000 0.980 306 E CA 1.433 57.834 56.400 0.001 0.000 0.927 306 E CB 0.931 30.755 29.700 0.207 0.000 0.934 306 E HN 1.363 nan 8.360 nan 0.000 0.459 307 G N 3.060 111.868 108.800 0.014 0.000 2.339 307 G HA2 -0.252 3.709 3.960 0.002 0.000 0.209 307 G HA3 -0.252 3.709 3.960 0.002 0.000 0.209 307 G C 0.547 175.274 174.900 -0.289 0.000 1.015 307 G CA -0.062 44.943 45.100 -0.159 0.000 0.635 307 G HN 0.550 nan 8.290 nan 0.000 0.499 308 W N 2.227 123.450 121.300 -0.129 0.000 3.256 308 W HA 0.565 5.226 4.660 0.003 0.000 0.269 308 W C 1.179 177.632 176.519 -0.110 0.000 1.310 308 W CA -0.006 57.252 57.345 -0.145 0.000 1.673 308 W CB 0.274 29.627 29.460 -0.179 0.000 1.115 308 W HN 0.243 nan 8.180 nan 0.000 0.686 309 Q N 1.215 121.065 119.800 0.083 0.000 2.304 309 Q HA -0.041 4.301 4.340 0.002 0.000 0.301 309 Q C 0.574 176.650 176.000 0.127 0.000 1.063 309 Q CA 1.389 57.236 55.803 0.072 0.000 0.947 309 Q CB 0.102 28.836 28.738 -0.006 0.000 1.201 309 Q HN 0.103 nan 8.270 nan 0.000 0.389 310 D N -0.482 119.967 120.400 0.082 0.000 2.911 310 D HA -0.188 4.454 4.640 0.002 0.000 0.199 310 D C 0.716 177.072 176.300 0.093 0.000 1.041 310 D CA 1.751 55.804 54.000 0.088 0.000 1.013 310 D CB -1.556 39.318 40.800 0.124 0.000 1.093 310 D HN 0.765 nan 8.370 nan 0.000 0.431 311 T N -3.644 110.959 114.554 0.081 0.000 3.037 311 T HA 0.178 4.529 4.350 0.002 0.000 0.252 311 T C 0.833 175.543 174.700 0.016 0.000 1.073 311 T CA 0.997 63.121 62.100 0.040 0.000 1.091 311 T CB 0.483 69.330 68.868 -0.036 0.000 0.935 311 T HN -0.034 nan 8.240 nan 0.000 0.488 312 D N -0.037 120.378 120.400 0.024 0.000 3.012 312 D HA -0.117 4.524 4.640 0.002 0.000 0.222 312 D C 0.382 176.662 176.300 -0.033 0.000 1.167 312 D CA 0.530 54.533 54.000 0.006 0.000 0.854 312 D CB -1.622 39.186 40.800 0.013 0.000 1.107 312 D HN 0.526 nan 8.370 nan 0.000 0.421 313 L N -0.761 120.425 121.223 -0.061 0.000 2.640 313 L HA 0.210 4.552 4.340 0.002 0.000 0.230 313 L C 1.108 177.840 176.870 -0.231 0.000 1.123 313 L CA 0.763 55.510 54.840 -0.155 0.000 0.900 313 L CB 0.155 42.083 42.059 -0.218 0.000 1.146 313 L HN 0.177 nan 8.230 nan 0.000 0.484 314 T N -1.600 112.860 114.554 -0.156 0.000 2.942 314 T HA 0.694 5.046 4.350 0.002 0.000 0.289 314 T C -0.323 174.350 174.700 -0.046 0.000 1.044 314 T CA -0.700 61.304 62.100 -0.160 0.000 1.023 314 T CB 2.409 71.166 68.868 -0.184 0.000 1.123 314 T HN -0.107 nan 8.240 nan 0.000 0.512 315 V N -2.562 117.346 119.914 -0.011 0.000 2.962 315 V HA 0.606 4.727 4.120 0.002 0.000 0.313 315 V C 0.610 176.713 176.094 0.014 0.000 1.099 315 V CA -0.942 61.373 62.300 0.025 0.000 0.971 315 V CB 0.440 32.304 31.823 0.069 0.000 1.028 315 V HN 1.412 nan 8.190 nan 0.000 0.430 316 c N 0.631 119.218 118.600 -0.023 0.000 4.593 316 c HA -0.192 4.379 4.570 0.002 0.000 0.263 316 c C 0.452 174.536 174.090 -0.011 0.000 1.378 316 c CA 0.536 56.804 56.329 -0.102 0.000 1.666 316 c CB -3.538 38.885 42.510 -0.146 0.000 1.603 316 c HN 1.337 nan 8.230 nan 0.000 0.704 317 F N 2.785 122.685 119.950 -0.083 0.000 2.590 317 F HA 0.375 4.903 4.527 0.002 0.000 0.389 317 F C 1.279 177.050 175.800 -0.048 0.000 1.049 317 F CA 0.991 58.962 58.000 -0.048 0.000 1.199 317 F CB 0.006 39.002 39.000 -0.007 0.000 1.058 317 F HN 0.389 nan 8.300 nan 0.000 0.556 318 K N 2.470 122.538 120.400 -0.553 0.000 3.209 318 K HA -0.208 4.114 4.320 0.002 0.000 0.289 318 K C 0.145 176.610 176.600 -0.224 0.000 1.191 318 K CA 0.450 56.446 56.287 -0.485 0.000 0.851 318 K CB -1.772 30.324 32.500 -0.673 0.000 1.242 318 K HN 0.747 nan 8.250 nan 0.000 0.480 319 A N 1.349 124.062 122.820 -0.179 0.000 2.540 319 A HA 0.114 4.435 4.320 0.002 0.000 0.239 319 A C 0.342 177.899 177.584 -0.046 0.000 1.061 319 A CA 0.560 52.465 52.037 -0.219 0.000 0.758 319 A CB 0.264 18.971 19.000 -0.488 0.000 0.991 319 A HN 0.195 nan 8.150 nan 0.000 0.502 320 E N 2.140 122.327 120.200 -0.022 0.000 2.248 320 E HA 0.461 4.812 4.350 0.002 0.000 0.267 320 E C -2.513 174.171 176.600 0.141 0.000 0.877 320 E CA -1.607 54.845 56.400 0.087 0.000 0.759 320 E CB 1.703 31.428 29.700 0.042 0.000 1.182 320 E HN 0.622 nan 8.360 nan 0.000 0.418 321 P HA 0.065 nan 4.420 nan 0.000 0.276 321 P C 1.264 178.597 177.300 0.055 0.000 1.243 321 P CA -0.425 62.680 63.100 0.009 0.000 0.768 321 P CB 0.366 31.988 31.700 -0.131 0.000 0.856 322 W N 4.074 125.397 121.300 0.039 0.000 2.364 322 W HA -0.128 4.533 4.660 0.003 0.000 0.281 322 W C 0.859 177.370 176.519 -0.013 0.000 1.219 322 W CA 0.517 57.882 57.345 0.034 0.000 1.220 322 W CB -0.990 28.448 29.460 -0.035 0.000 1.127 322 W HN 0.327 nan 8.180 nan 0.000 0.556 323 K N 0.929 120.826 120.400 -0.840 0.000 2.280 323 K HA -0.102 4.220 4.320 0.002 0.000 0.202 323 K C 2.099 178.437 176.600 -0.437 0.000 1.047 323 K CA 1.693 57.448 56.287 -0.887 0.000 0.942 323 K CB -0.047 31.838 32.500 -1.023 0.000 0.739 323 K HN -0.001 nan 8.250 nan 0.000 0.457 324 S N -0.891 114.573 115.700 -0.393 0.000 2.501 324 S HA 0.032 4.503 4.470 0.002 0.000 0.220 324 S C 0.605 174.814 174.600 -0.652 0.000 0.997 324 S CA 0.329 58.193 58.200 -0.560 0.000 0.919 324 S CB 0.124 62.870 63.200 -0.757 0.000 0.778 324 S HN 0.321 nan 8.310 nan 0.000 0.523 325 Y N 0.275 120.513 120.300 -0.104 0.000 2.452 325 Y HA 0.353 4.904 4.550 0.003 0.000 0.262 325 Y C 0.960 176.798 175.900 -0.104 0.000 1.089 325 Y CA -0.968 57.073 58.100 -0.098 0.000 1.262 325 Y CB 0.470 38.890 38.460 -0.067 0.000 1.236 325 Y HN 0.422 nan 8.280 nan 0.000 0.512 326 c N -3.437 115.217 118.600 0.091 0.000 3.318 326 c HA 0.574 5.146 4.570 0.002 0.000 0.322 326 c C 1.348 175.476 174.090 0.064 0.000 1.398 326 c CA -0.890 55.452 56.329 0.022 0.000 1.339 326 c CB 0.824 43.337 42.510 0.005 0.000 1.668 326 c HN -0.057 nan 8.230 nan 0.000 0.462 327 V N 1.520 121.395 119.914 -0.065 0.000 2.427 327 V HA -0.026 4.096 4.120 0.002 0.000 0.248 327 V C 0.967 177.057 176.094 -0.007 0.000 1.051 327 V CA 2.528 64.769 62.300 -0.099 0.000 1.048 327 V CB -0.949 30.714 31.823 -0.267 0.000 0.666 327 V HN 1.000 nan 8.190 nan 0.000 0.456 328 E N -0.019 120.110 120.200 -0.119 0.000 2.372 328 E HA 0.414 4.765 4.350 0.002 0.000 0.279 328 E C -3.185 173.158 176.600 -0.429 0.000 0.946 328 E CA -2.176 54.007 56.400 -0.361 0.000 0.769 328 E CB 2.269 31.908 29.700 -0.101 0.000 1.230 328 E HN 0.021 nan 8.360 nan 0.000 0.442 329 P HA 0.226 nan 4.420 nan 0.000 0.275 329 P C -2.411 174.768 177.300 -0.202 0.000 1.228 329 P CA -1.287 61.486 63.100 -0.545 0.000 0.786 329 P CB 0.236 31.391 31.700 -0.907 0.000 0.927 330 P HA 0.203 nan 4.420 nan 0.000 0.286 330 P C -0.245 177.025 177.300 -0.049 0.000 1.261 330 P CA -0.324 62.708 63.100 -0.113 0.000 0.821 330 P CB 0.731 32.382 31.700 -0.081 0.000 1.013 331 c N 1.296 119.881 118.600 -0.026 0.000 2.649 331 c HA 0.752 5.323 4.570 0.002 0.000 0.377 331 c C 1.158 175.294 174.090 0.075 0.000 1.321 331 c CA 0.914 57.248 56.329 0.007 0.000 2.368 331 c CB -0.196 42.338 42.510 0.039 0.000 2.597 331 c HN 0.900 nan 8.230 nan 0.000 0.678 332 G N 1.386 110.202 108.800 0.028 0.000 2.226 332 G HA2 0.417 4.378 3.960 0.002 0.000 0.257 332 G HA3 0.417 4.378 3.960 0.002 0.000 0.257 332 G C -1.907 172.942 174.900 -0.085 0.000 1.732 332 G CA -0.603 44.534 45.100 0.062 0.000 0.914 332 G HN 0.699 nan 8.290 nan 0.000 0.742 333 Q N 0.668 120.395 119.800 -0.121 0.000 2.418 333 Q HA 0.518 4.860 4.340 0.002 0.000 0.282 333 Q C -0.191 175.712 176.000 -0.161 0.000 1.044 333 Q CA -1.023 54.662 55.803 -0.196 0.000 0.813 333 Q CB 2.844 31.398 28.738 -0.306 0.000 1.428 333 Q HN 0.588 nan 8.270 nan 0.000 0.402 334 L N 1.654 122.735 121.223 -0.237 0.000 2.461 334 L HA 0.128 4.469 4.340 0.002 0.000 0.272 334 L C 0.390 177.223 176.870 -0.061 0.000 1.197 334 L CA -0.170 54.497 54.840 -0.288 0.000 0.836 334 L CB 0.097 41.913 42.059 -0.404 0.000 1.105 334 L HN 0.519 nan 8.230 nan 0.000 0.477 335 N N 4.323 122.934 118.700 -0.148 0.000 2.462 335 N HA 0.192 4.933 4.740 0.002 0.000 0.242 335 N C -1.911 173.486 175.510 -0.188 0.000 1.010 335 N CA -1.977 50.984 53.050 -0.148 0.000 0.939 335 N CB 1.368 39.779 38.487 -0.127 0.000 1.127 335 N HN 0.257 nan 8.380 nan 0.000 0.509 336 P HA 0.018 nan 4.420 nan 0.000 0.241 336 P C 0.836 178.164 177.300 0.046 0.000 1.191 336 P CA 0.713 63.843 63.100 0.050 0.000 0.771 336 P CB -0.003 31.771 31.700 0.124 0.000 0.929 337 T N -4.144 110.239 114.554 -0.286 0.000 3.129 337 T HA 0.110 4.461 4.350 0.002 0.000 0.251 337 T C 0.747 175.370 174.700 -0.127 0.000 1.117 337 T CA -0.069 61.730 62.100 -0.502 0.000 1.034 337 T CB -0.386 68.008 68.868 -0.789 0.000 0.968 337 T HN -0.114 nan 8.240 nan 0.000 0.526 338 K N 2.115 122.495 120.400 -0.034 0.000 2.234 338 K HA 0.255 4.576 4.320 0.002 0.000 0.277 338 K C -0.049 176.631 176.600 0.135 0.000 1.038 338 K CA -0.256 56.048 56.287 0.027 0.000 0.888 338 K CB 1.790 34.270 32.500 -0.035 0.000 1.091 338 K HN 0.084 nan 8.250 nan 0.000 0.467 339 D N 2.142 122.666 120.400 0.207 0.000 2.269 339 D HA -0.131 4.510 4.640 0.002 0.000 0.208 339 D C 1.466 177.929 176.300 0.272 0.000 0.963 339 D CA 1.031 55.228 54.000 0.328 0.000 0.864 339 D CB 0.456 41.402 40.800 0.244 0.000 0.936 339 D HN 0.658 nan 8.370 nan 0.000 0.505 340 E N -0.040 120.260 120.200 0.167 0.000 2.153 340 E HA -0.158 4.193 4.350 0.002 0.000 0.194 340 E C 2.163 178.871 176.600 0.181 0.000 0.988 340 E CA 0.279 56.786 56.400 0.178 0.000 0.811 340 E CB -0.110 29.690 29.700 0.167 0.000 0.746 340 E HN 0.321 nan 8.360 nan 0.000 0.466 341 L N 0.415 121.634 121.223 -0.006 0.000 2.034 341 L HA -0.270 4.071 4.340 0.002 0.000 0.217 341 L C 1.913 178.697 176.870 -0.144 0.000 1.077 341 L CA 1.924 56.651 54.840 -0.189 0.000 0.769 341 L CB -0.462 41.277 42.059 -0.534 0.000 0.890 341 L HN 0.350 nan 8.230 nan 0.000 0.435 342 Y N -0.402 119.988 120.300 0.150 0.000 2.516 342 Y HA -0.141 4.410 4.550 0.002 0.000 0.291 342 Y C 2.675 178.622 175.900 0.080 0.000 1.131 342 Y CA 0.579 58.735 58.100 0.093 0.000 1.281 342 Y CB -0.360 38.129 38.460 0.049 0.000 1.013 342 Y HN 0.318 nan 8.280 nan 0.000 0.554 343 Q N -1.191 118.738 119.800 0.215 0.000 2.123 343 Q HA -0.160 4.181 4.340 0.002 0.000 0.199 343 Q C 1.574 177.619 176.000 0.075 0.000 0.966 343 Q CA 1.514 57.393 55.803 0.128 0.000 0.845 343 Q CB -0.341 28.465 28.738 0.115 0.000 0.907 343 Q HN 0.556 nan 8.270 nan 0.000 0.439 344 Y N 0.711 121.018 120.300 0.012 0.000 2.114 344 Y HA -0.243 4.308 4.550 0.002 0.000 0.284 344 Y C 2.062 177.903 175.900 -0.099 0.000 1.143 344 Y CA 1.187 59.288 58.100 0.001 0.000 1.135 344 Y CB -0.072 38.489 38.460 0.169 0.000 0.980 344 Y HN 0.056 nan 8.280 nan 0.000 0.499 345 L N -0.198 121.035 121.223 0.017 0.000 2.012 345 L HA -0.276 4.066 4.340 0.002 0.000 0.210 345 L C 2.463 178.949 176.870 -0.641 0.000 1.073 345 L CA 1.825 56.386 54.840 -0.465 0.000 0.748 345 L CB -0.639 41.206 42.059 -0.357 0.000 0.891 345 L HN 0.320 nan 8.230 nan 0.000 0.431 346 E N 0.249 120.323 120.200 -0.210 0.000 2.085 346 E HA -0.266 4.085 4.350 0.002 0.000 0.194 346 E C 1.674 178.220 176.600 -0.091 0.000 0.994 346 E CA 1.701 58.060 56.400 -0.069 0.000 0.801 346 E CB 0.114 29.829 29.700 0.025 0.000 0.743 346 E HN 0.443 nan 8.360 nan 0.000 0.453 347 D N 0.278 120.609 120.400 -0.114 0.000 2.097 347 D HA -0.133 4.508 4.640 0.002 0.000 0.197 347 D C 2.088 178.349 176.300 -0.065 0.000 0.984 347 D CA 0.928 54.867 54.000 -0.101 0.000 0.826 347 D CB -0.277 40.428 40.800 -0.159 0.000 0.973 347 D HN 0.281 nan 8.370 nan 0.000 0.460 348 I N 0.523 121.030 120.570 -0.105 0.000 2.118 348 I HA -0.330 3.842 4.170 0.002 0.000 0.241 348 I C 2.264 178.430 176.117 0.081 0.000 1.070 348 I CA 1.129 62.440 61.300 0.017 0.000 1.327 348 I CB -0.327 37.577 38.000 -0.160 0.000 1.034 348 I HN 0.020 nan 8.210 nan 0.000 0.405 349 Y N 0.635 120.897 120.300 -0.063 0.000 2.224 349 Y HA -0.188 4.363 4.550 0.002 0.000 0.289 349 Y C 2.929 178.632 175.900 -0.328 0.000 1.146 349 Y CA 0.830 58.806 58.100 -0.207 0.000 1.182 349 Y CB -1.379 36.969 38.460 -0.187 0.000 0.983 349 Y HN 0.115 nan 8.280 nan 0.000 0.524 350 S N -0.117 115.551 115.700 -0.052 0.000 2.368 350 S HA -0.162 4.309 4.470 0.002 0.000 0.224 350 S C 1.609 176.168 174.600 -0.067 0.000 1.029 350 S CA 1.387 59.517 58.200 -0.117 0.000 0.988 350 S CB -0.304 62.859 63.200 -0.061 0.000 0.838 350 S HN 0.445 nan 8.310 nan 0.000 0.462 351 D N 1.279 121.710 120.400 0.053 0.000 2.117 351 D HA -0.037 4.604 4.640 0.002 0.000 0.197 351 D C 1.895 178.385 176.300 0.318 0.000 0.987 351 D CA 0.965 55.070 54.000 0.175 0.000 0.829 351 D CB -0.265 40.675 40.800 0.233 0.000 0.961 351 D HN 0.356 nan 8.370 nan 0.000 0.460 352 M N 0.477 120.237 119.600 0.266 0.000 2.086 352 M HA -0.145 4.336 4.480 0.002 0.000 0.261 352 M C 2.327 178.693 176.300 0.110 0.000 1.067 352 M CA 1.461 56.870 55.300 0.182 0.000 1.116 352 M CB -0.204 32.356 32.600 -0.066 0.000 1.348 352 M HN -0.033 nan 8.290 nan 0.000 0.407 353 A N -0.265 122.353 122.820 -0.336 0.000 1.978 353 A HA -0.220 4.101 4.320 0.002 0.000 0.220 353 A C 1.972 179.487 177.584 -0.115 0.000 1.170 353 A CA 1.907 53.619 52.037 -0.543 0.000 0.636 353 A CB -0.808 17.512 19.000 -1.134 0.000 0.810 353 A HN 0.597 nan 8.150 nan 0.000 0.448 354 E N -0.047 120.120 120.200 -0.054 0.000 2.077 354 E HA -0.150 4.201 4.350 0.002 0.000 0.193 354 E C 1.894 178.509 176.600 0.024 0.000 0.989 354 E CA 1.995 58.393 56.400 -0.003 0.000 0.800 354 E CB -0.075 29.625 29.700 0.000 0.000 0.746 354 E HN 0.564 nan 8.360 nan 0.000 0.452 355 V N -2.128 117.800 119.914 0.024 0.000 2.949 355 V HA 0.105 4.227 4.120 0.002 0.000 0.245 355 V C 0.991 176.995 176.094 -0.150 0.000 1.086 355 V CA 0.306 62.555 62.300 -0.085 0.000 1.097 355 V CB -0.456 31.267 31.823 -0.167 0.000 0.762 355 V HN 0.033 nan 8.190 nan 0.000 0.470 356 F N 3.862 123.869 119.950 0.096 0.000 2.640 356 F HA 0.327 4.856 4.527 0.002 0.000 0.354 356 F C 1.032 176.940 175.800 0.179 0.000 1.213 356 F CA -0.593 57.492 58.000 0.141 0.000 1.314 356 F CB -0.402 38.682 39.000 0.140 0.000 1.679 356 F HN 0.339 nan 8.300 nan 0.000 0.622 357 D N -2.225 118.328 120.400 0.256 0.000 2.340 357 D HA -0.050 4.591 4.640 0.002 0.000 0.217 357 D C 1.534 177.986 176.300 0.253 0.000 1.081 357 D CA 0.453 54.591 54.000 0.230 0.000 0.842 357 D CB -0.678 40.210 40.800 0.148 0.000 0.934 357 D HN 0.387 nan 8.370 nan 0.000 0.511 358 T N -4.224 110.507 114.554 0.295 0.000 3.014 358 T HA 0.066 4.418 4.350 0.002 0.000 0.250 358 T C 1.050 175.942 174.700 0.320 0.000 1.060 358 T CA -0.082 62.231 62.100 0.354 0.000 1.040 358 T CB -0.353 68.789 68.868 0.457 0.000 0.971 358 T HN 0.035 nan 8.240 nan 0.000 0.497 359 T N 3.131 117.840 114.554 0.258 0.000 2.901 359 T HA 0.146 4.497 4.350 0.002 0.000 0.301 359 T C 0.734 175.509 174.700 0.126 0.000 1.012 359 T CA -0.070 62.126 62.100 0.159 0.000 1.135 359 T CB 0.470 69.433 68.868 0.158 0.000 0.936 359 T HN 0.457 nan 8.240 nan 0.000 0.539 360 D N 3.996 124.443 120.400 0.077 0.000 2.369 360 D HA 0.140 4.781 4.640 0.002 0.000 0.211 360 D C 0.380 176.649 176.300 -0.051 0.000 1.077 360 D CA 0.067 54.090 54.000 0.039 0.000 0.842 360 D CB 0.318 41.170 40.800 0.087 0.000 0.947 360 D HN 0.465 nan 8.370 nan 0.000 0.509 361 I N -0.132 120.393 120.570 -0.076 0.000 2.769 361 I HA 0.397 4.568 4.170 0.002 0.000 0.298 361 I C -1.398 174.647 176.117 -0.121 0.000 1.128 361 I CA -1.239 59.994 61.300 -0.111 0.000 1.031 361 I CB 3.006 40.974 38.000 -0.054 0.000 1.235 361 I HN -0.224 nan 8.210 nan 0.000 0.423 362 F N 4.160 123.886 119.950 -0.374 0.000 2.520 362 F HA 0.474 5.003 4.527 0.002 0.000 0.322 362 F C -0.525 175.149 175.800 -0.210 0.000 1.103 362 F CA -0.596 57.197 58.000 -0.345 0.000 0.926 362 F CB 1.302 39.987 39.000 -0.524 0.000 1.154 362 F HN 0.464 nan 8.300 nan 0.000 0.453 363 H N 7.355 125.964 119.070 -0.768 0.000 2.488 363 H HA 0.378 4.935 4.556 0.002 0.000 0.322 363 H C -0.340 174.498 175.328 -0.818 0.000 1.078 363 H CA -0.322 55.344 56.048 -0.638 0.000 1.260 363 H CB 1.764 31.215 29.762 -0.518 0.000 1.425 363 H HN 0.847 nan 8.280 nan 0.000 0.471 364 M N 3.641 123.109 119.600 -0.221 0.000 2.412 364 M HA 0.157 4.638 4.480 0.002 0.000 0.315 364 M C 1.368 177.822 176.300 0.257 0.000 1.092 364 M CA 0.335 55.599 55.300 -0.059 0.000 0.974 364 M CB 0.896 33.497 32.600 0.002 0.000 1.437 364 M HN 0.925 nan 8.290 nan 0.000 0.524 365 G N 1.402 110.486 108.800 0.473 0.000 3.377 365 G HA2 -0.332 3.629 3.960 0.002 0.000 0.304 365 G HA3 -0.332 3.629 3.960 0.002 0.000 0.304 365 G C 0.794 176.039 174.900 0.575 0.000 1.366 365 G CA 0.275 45.699 45.100 0.539 0.000 1.020 365 G HN 0.930 nan 8.290 nan 0.000 0.621 366 G N 0.068 109.152 108.800 0.473 0.000 2.147 366 G HA2 -0.188 3.773 3.960 0.002 0.000 0.244 366 G HA3 -0.188 3.773 3.960 0.002 0.000 0.244 366 G C 0.091 175.333 174.900 0.570 0.000 1.005 366 G CA 1.233 46.696 45.100 0.606 0.000 0.713 366 G HN 1.169 nan 8.290 nan 0.000 0.515 367 D N 0.434 120.995 120.400 0.268 0.000 2.449 367 D HA 0.288 4.929 4.640 0.002 0.000 0.236 367 D C 0.996 177.300 176.300 0.007 0.000 1.149 367 D CA 0.141 54.140 54.000 -0.002 0.000 0.878 367 D CB 0.598 41.072 40.800 -0.542 0.000 1.198 367 D HN 0.382 nan 8.370 nan 0.000 0.446 368 E N 0.991 121.201 120.200 0.017 0.000 2.694 368 E HA -0.002 4.349 4.350 0.002 0.000 0.250 368 E C -0.942 175.464 176.600 -0.324 0.000 0.963 368 E CA 0.100 56.495 56.400 -0.009 0.000 0.949 368 E CB 0.371 30.069 29.700 -0.004 0.000 0.911 368 E HN 0.031 nan 8.360 nan 0.000 0.500 369 V N 4.398 123.894 119.914 -0.696 0.000 2.607 369 V HA 0.140 4.261 4.120 0.002 0.000 0.289 369 V C 0.506 176.220 176.094 -0.633 0.000 1.053 369 V CA -0.425 61.305 62.300 -0.950 0.000 0.996 369 V CB 1.586 32.417 31.823 -1.652 0.000 0.995 369 V HN 0.708 nan 8.190 nan 0.000 0.476 370 S N 2.522 117.834 115.700 -0.647 0.000 2.499 370 S HA 0.159 4.630 4.470 0.002 0.000 0.275 370 S C 1.128 175.392 174.600 -0.559 0.000 1.257 370 S CA -0.647 57.271 58.200 -0.471 0.000 1.050 370 S CB 0.758 63.752 63.200 -0.344 0.000 0.937 370 S HN 0.872 nan 8.310 nan 0.000 0.490 371 E N 5.541 125.492 120.200 -0.415 0.000 2.086 371 E HA -0.001 4.350 4.350 0.002 0.000 0.190 371 E C 1.991 178.277 176.600 -0.523 0.000 0.975 371 E CA 1.206 57.287 56.400 -0.532 0.000 0.813 371 E CB -1.193 28.286 29.700 -0.368 0.000 0.768 371 E HN 0.637 nan 8.360 nan 0.000 0.457 372 A N 1.549 124.192 122.820 -0.295 0.000 1.933 372 A HA -0.174 4.147 4.320 0.002 0.000 0.218 372 A C 2.553 180.143 177.584 0.010 0.000 1.175 372 A CA 1.655 53.600 52.037 -0.153 0.000 0.628 372 A CB -1.267 17.622 19.000 -0.186 0.000 0.814 372 A HN 0.497 nan 8.150 nan 0.000 0.444 373 c N -1.709 116.881 118.600 -0.016 0.000 2.432 373 c HA -0.114 4.458 4.570 0.002 0.000 0.277 373 c C 2.390 176.532 174.090 0.088 0.000 1.249 373 c CA 1.123 57.473 56.329 0.034 0.000 1.725 373 c CB -1.441 40.995 42.510 -0.124 0.000 2.028 373 c HN 0.747 nan 8.230 nan 0.000 0.477 374 W N 0.955 122.162 121.300 -0.154 0.000 2.418 374 W HA 0.050 4.711 4.660 0.001 0.000 0.292 374 W C 2.347 178.905 176.519 0.065 0.000 1.213 374 W CA 1.433 58.743 57.345 -0.058 0.000 1.283 374 W CB -1.528 27.922 29.460 -0.018 0.000 1.119 374 W HN 0.434 nan 8.180 nan 0.000 0.542 375 N N 0.150 118.918 118.700 0.112 0.000 2.459 375 N HA -0.139 4.602 4.740 0.002 0.000 0.181 375 N C 1.677 177.311 175.510 0.205 0.000 1.046 375 N CA 1.504 54.707 53.050 0.254 0.000 0.904 375 N CB -0.179 38.371 38.487 0.105 0.000 0.964 375 N HN -0.031 nan 8.380 nan 0.000 0.444 376 S N -2.299 113.500 115.700 0.165 0.000 2.593 376 S HA 0.151 4.622 4.470 0.002 0.000 0.217 376 S C 0.587 175.248 174.600 0.102 0.000 0.966 376 S CA -0.576 57.705 58.200 0.135 0.000 0.914 376 S CB -0.127 63.157 63.200 0.139 0.000 0.776 376 S HN 0.100 nan 8.310 nan 0.000 0.523 377 S N 2.006 117.783 115.700 0.129 0.000 2.442 377 S HA 0.254 4.725 4.470 0.002 0.000 0.297 377 S C 1.029 175.686 174.600 0.095 0.000 1.131 377 S CA -0.497 57.761 58.200 0.096 0.000 1.092 377 S CB 0.876 64.132 63.200 0.092 0.000 0.998 377 S HN 0.518 nan 8.310 nan 0.000 0.478 378 D N 4.380 124.820 120.400 0.067 0.000 2.084 378 D HA -0.176 4.465 4.640 0.002 0.000 0.194 378 D C 1.881 178.216 176.300 0.060 0.000 0.990 378 D CA 1.799 55.835 54.000 0.061 0.000 0.826 378 D CB -0.987 39.839 40.800 0.043 0.000 0.971 378 D HN 0.608 nan 8.370 nan 0.000 0.453 379 S N 0.997 116.725 115.700 0.046 0.000 2.383 379 S HA -0.159 4.312 4.470 0.002 0.000 0.229 379 S C 2.440 177.074 174.600 0.056 0.000 1.030 379 S CA 0.834 59.060 58.200 0.043 0.000 1.002 379 S CB -0.885 62.327 63.200 0.019 0.000 0.829 379 S HN 0.352 nan 8.310 nan 0.000 0.467 380 I N 1.558 122.154 120.570 0.042 0.000 2.286 380 I HA -0.155 4.016 4.170 0.002 0.000 0.245 380 I C 3.051 179.243 176.117 0.124 0.000 1.104 380 I CA 1.319 62.643 61.300 0.040 0.000 1.397 380 I CB -0.400 37.608 38.000 0.014 0.000 1.072 380 I HN 0.342 nan 8.210 nan 0.000 0.417 381 Q N 0.473 120.348 119.800 0.126 0.000 2.119 381 Q HA -0.172 4.169 4.340 0.002 0.000 0.201 381 Q C 1.953 177.992 176.000 0.065 0.000 0.972 381 Q CA 1.217 57.086 55.803 0.111 0.000 0.847 381 Q CB -0.066 28.743 28.738 0.118 0.000 0.903 381 Q HN 0.492 nan 8.270 nan 0.000 0.433 382 N N 0.232 118.970 118.700 0.063 0.000 2.188 382 N HA -0.145 4.596 4.740 0.002 0.000 0.184 382 N C 1.394 176.908 175.510 0.007 0.000 1.018 382 N CA 0.883 53.950 53.050 0.028 0.000 0.858 382 N CB -0.354 38.154 38.487 0.034 0.000 0.989 382 N HN 0.197 nan 8.380 nan 0.000 0.426 383 F N 1.379 121.265 119.950 -0.107 0.000 2.171 383 F HA -0.024 4.504 4.527 0.002 0.000 0.300 383 F C 2.168 177.805 175.800 -0.272 0.000 1.090 383 F CA 1.195 59.087 58.000 -0.180 0.000 1.293 383 F CB -0.056 38.843 39.000 -0.169 0.000 1.013 383 F HN -0.067 nan 8.300 nan 0.000 0.486 384 M N -0.683 118.889 119.600 -0.045 0.000 2.349 384 M HA -0.131 4.350 4.480 0.002 0.000 0.266 384 M C 2.278 178.447 176.300 -0.219 0.000 1.076 384 M CA 1.113 56.330 55.300 -0.138 0.000 1.126 384 M CB -0.310 32.330 32.600 0.068 0.000 1.392 384 M HN 0.337 nan 8.290 nan 0.000 0.440 385 M N 0.543 120.047 119.600 -0.159 0.000 2.099 385 M HA -0.243 4.238 4.480 0.002 0.000 0.262 385 M C 1.938 178.100 176.300 -0.231 0.000 1.067 385 M CA 1.874 57.088 55.300 -0.143 0.000 1.124 385 M CB -0.159 32.391 32.600 -0.084 0.000 1.353 385 M HN 0.244 nan 8.290 nan 0.000 0.410 386 Q N 0.052 119.668 119.800 -0.307 0.000 2.291 386 Q HA -0.131 4.210 4.340 0.002 0.000 0.206 386 Q C 0.404 176.111 176.000 -0.488 0.000 0.976 386 Q CA 1.121 56.711 55.803 -0.354 0.000 0.875 386 Q CB -0.113 28.407 28.738 -0.364 0.000 0.927 386 Q HN 0.579 nan 8.270 nan 0.000 0.450 387 N N -0.041 118.230 118.700 -0.717 0.000 2.214 387 N HA 0.059 4.800 4.740 0.002 0.000 0.214 387 N C -0.536 174.485 175.510 -0.815 0.000 1.132 387 N CA 0.142 52.618 53.050 -0.956 0.000 0.856 387 N CB 0.514 38.005 38.487 -1.660 0.000 1.020 387 N HN 0.215 nan 8.380 nan 0.000 0.509 388 R N -2.025 118.221 120.500 -0.424 0.000 3.872 388 R HA -0.132 4.209 4.340 0.002 0.000 0.341 388 R C -1.432 174.916 176.300 0.080 0.000 1.172 388 R CA 0.670 56.682 56.100 -0.145 0.000 0.901 388 R CB -2.613 27.638 30.300 -0.081 0.000 1.422 388 R HN 0.000 nan 8.270 nan 0.000 0.523 389 W N 1.349 122.578 121.300 -0.119 0.000 2.551 389 W HA 0.604 5.265 4.660 0.002 0.000 0.330 389 W C 0.411 176.858 176.519 -0.120 0.000 1.063 389 W CA -1.169 56.106 57.345 -0.115 0.000 1.222 389 W CB 0.715 30.090 29.460 -0.142 0.000 1.349 389 W HN 0.008 nan 8.180 nan 0.000 0.536 390 D N 1.255 121.725 120.400 0.117 0.000 2.478 390 D HA 0.365 5.006 4.640 0.002 0.000 0.263 390 D C 0.690 176.970 176.300 -0.032 0.000 1.153 390 D CA -0.497 53.527 54.000 0.040 0.000 1.038 390 D CB 1.592 42.415 40.800 0.038 0.000 1.120 390 D HN 0.189 nan 8.370 nan 0.000 0.564 391 L N 0.888 122.112 121.223 0.002 0.000 2.851 391 L HA 0.114 4.455 4.340 0.002 0.000 0.237 391 L C 0.822 177.802 176.870 0.183 0.000 1.257 391 L CA -0.095 54.770 54.840 0.041 0.000 1.061 391 L CB -0.588 41.581 42.059 0.182 0.000 1.372 391 L HN 0.243 nan 8.230 nan 0.000 0.493 392 D N -0.428 120.030 120.400 0.098 0.000 2.340 392 D HA -0.105 4.536 4.640 0.002 0.000 0.220 392 D C 1.214 177.609 176.300 0.159 0.000 1.039 392 D CA -0.044 54.028 54.000 0.119 0.000 0.866 392 D CB 0.215 41.054 40.800 0.065 0.000 0.913 392 D HN 0.184 nan 8.370 nan 0.000 0.523 393 K N -0.901 119.643 120.400 0.240 0.000 3.533 393 K HA -0.280 4.041 4.320 0.002 0.000 0.289 393 K C 1.016 177.702 176.600 0.144 0.000 1.317 393 K CA 1.157 57.616 56.287 0.287 0.000 0.967 393 K CB -1.231 31.390 32.500 0.201 0.000 1.323 393 K HN 0.397 nan 8.250 nan 0.000 0.477 394 E N 0.488 120.719 120.200 0.052 0.000 2.190 394 E HA -0.053 4.298 4.350 0.002 0.000 0.191 394 E C 1.456 177.997 176.600 -0.098 0.000 0.978 394 E CA 1.097 57.486 56.400 -0.018 0.000 0.839 394 E CB 0.095 29.775 29.700 -0.033 0.000 0.787 394 E HN 0.443 nan 8.360 nan 0.000 0.473 395 S N 0.354 115.984 115.700 -0.116 0.000 2.356 395 S HA -0.131 4.340 4.470 0.002 0.000 0.223 395 S C 1.751 176.195 174.600 -0.260 0.000 1.032 395 S CA 0.852 58.878 58.200 -0.290 0.000 1.005 395 S CB -0.727 62.312 63.200 -0.268 0.000 0.867 395 S HN 0.244 nan 8.310 nan 0.000 0.449 396 F N 1.485 121.472 119.950 0.063 0.000 2.365 396 F HA 0.245 4.772 4.527 0.001 0.000 0.300 396 F C 2.100 178.044 175.800 0.242 0.000 1.090 396 F CA 0.202 58.328 58.000 0.210 0.000 1.408 396 F CB -0.416 38.755 39.000 0.286 0.000 1.060 396 F HN 0.176 nan 8.300 nan 0.000 0.534 397 L N -0.382 120.983 121.223 0.236 0.000 2.156 397 L HA -0.167 4.174 4.340 0.002 0.000 0.208 397 L C 2.553 179.351 176.870 -0.119 0.000 1.095 397 L CA 1.062 55.954 54.840 0.087 0.000 0.770 397 L CB -0.269 41.742 42.059 -0.079 0.000 0.914 397 L HN -0.056 nan 8.230 nan 0.000 0.439 398 K N -0.262 119.986 120.400 -0.252 0.000 2.057 398 K HA -0.193 4.128 4.320 0.002 0.000 0.207 398 K C 2.006 178.447 176.600 -0.265 0.000 1.049 398 K CA 1.179 57.183 56.287 -0.472 0.000 0.931 398 K CB -0.368 31.479 32.500 -1.089 0.000 0.714 398 K HN 0.177 nan 8.250 nan 0.000 0.440 399 L N 0.315 121.484 121.223 -0.090 0.000 2.017 399 L HA -0.160 4.181 4.340 0.002 0.000 0.208 399 L C 2.103 179.218 176.870 0.407 0.000 1.073 399 L CA 1.633 56.593 54.840 0.201 0.000 0.745 399 L CB -0.755 41.353 42.059 0.083 0.000 0.894 399 L HN 0.306 nan 8.230 nan 0.000 0.432 400 W N 0.682 122.172 121.300 0.316 0.000 2.338 400 W HA -0.268 4.393 4.660 0.001 0.000 0.304 400 W C 2.543 179.222 176.519 0.267 0.000 1.212 400 W CA 1.819 59.426 57.345 0.436 0.000 1.264 400 W CB -0.986 28.681 29.460 0.346 0.000 1.142 400 W HN 0.443 nan 8.180 nan 0.000 0.512 401 N N -0.576 118.226 118.700 0.171 0.000 2.120 401 N HA -0.273 4.468 4.740 0.002 0.000 0.188 401 N C 1.896 177.514 175.510 0.180 0.000 1.024 401 N CA 1.985 55.009 53.050 -0.042 0.000 0.852 401 N CB -1.250 37.014 38.487 -0.372 0.000 1.003 401 N HN 0.227 nan 8.380 nan 0.000 0.424 402 Y N 0.024 120.426 120.300 0.171 0.000 2.128 402 Y HA -0.225 4.326 4.550 0.002 0.000 0.284 402 Y C 2.135 178.181 175.900 0.243 0.000 1.154 402 Y CA 2.015 60.251 58.100 0.227 0.000 1.149 402 Y CB -0.859 37.809 38.460 0.347 0.000 0.976 402 Y HN 0.173 nan 8.280 nan 0.000 0.505 403 F N 0.988 121.096 119.950 0.262 0.000 2.075 403 F HA -0.247 4.281 4.527 0.002 0.000 0.297 403 F C 2.539 178.495 175.800 0.260 0.000 1.113 403 F CA 2.250 60.424 58.000 0.290 0.000 1.218 403 F CB -0.759 38.505 39.000 0.441 0.000 0.984 403 F HN 0.164 nan 8.300 nan 0.000 0.472 404 Q N 0.461 120.402 119.800 0.235 0.000 2.135 404 Q HA -0.219 4.123 4.340 0.002 0.000 0.204 404 Q C 2.125 178.104 176.000 -0.036 0.000 0.981 404 Q CA 1.848 57.711 55.803 0.101 0.000 0.856 404 Q CB -0.536 28.353 28.738 0.251 0.000 0.902 404 Q HN 0.459 nan 8.270 nan 0.000 0.425 405 Q N 0.252 120.028 119.800 -0.040 0.000 2.050 405 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 405 Q C 2.012 177.912 176.000 -0.166 0.000 0.980 405 Q CA 1.600 57.369 55.803 -0.057 0.000 0.840 405 Q CB -0.179 28.541 28.738 -0.029 0.000 0.898 405 Q HN 0.435 nan 8.270 nan 0.000 0.424 406 K N 0.091 120.283 120.400 -0.346 0.000 2.057 406 K HA -0.042 4.279 4.320 0.002 0.000 0.206 406 K C 2.091 178.545 176.600 -0.242 0.000 1.050 406 K CA 1.023 57.031 56.287 -0.465 0.000 0.935 406 K CB -0.134 31.725 32.500 -1.068 0.000 0.715 406 K HN 0.139 nan 8.250 nan 0.000 0.439 407 A N 1.522 124.200 122.820 -0.237 0.000 1.883 407 A HA -0.284 4.037 4.320 0.002 0.000 0.217 407 A C 2.151 179.764 177.584 0.048 0.000 1.186 407 A CA 1.789 53.811 52.037 -0.025 0.000 0.624 407 A CB -0.689 18.130 19.000 -0.302 0.000 0.822 407 A HN 0.434 nan 8.150 nan 0.000 0.444 408 Q N -0.286 119.462 119.800 -0.088 0.000 2.077 408 Q HA -0.316 4.025 4.340 0.002 0.000 0.206 408 Q C 1.791 177.539 176.000 -0.420 0.000 0.989 408 Q CA 2.409 58.054 55.803 -0.262 0.000 0.853 408 Q CB -0.351 28.290 28.738 -0.163 0.000 0.907 408 Q HN 0.654 nan 8.270 nan 0.000 0.418 409 D N -0.142 120.155 120.400 -0.171 0.000 2.104 409 D HA -0.198 4.444 4.640 0.002 0.000 0.194 409 D C 1.676 178.000 176.300 0.041 0.000 0.994 409 D CA 1.498 55.479 54.000 -0.031 0.000 0.830 409 D CB 0.074 40.874 40.800 -0.001 0.000 0.959 409 D HN 0.109 nan 8.370 nan 0.000 0.452 410 K N 0.468 120.921 120.400 0.088 0.000 2.063 410 K HA -0.049 4.272 4.320 0.002 0.000 0.208 410 K C 2.167 178.925 176.600 0.263 0.000 1.048 410 K CA 1.133 57.543 56.287 0.205 0.000 0.928 410 K CB -0.911 31.762 32.500 0.289 0.000 0.713 410 K HN 0.267 nan 8.250 nan 0.000 0.442 411 A N 0.851 123.765 122.820 0.157 0.000 1.883 411 A HA -0.196 4.125 4.320 0.002 0.000 0.217 411 A C 2.070 179.751 177.584 0.161 0.000 1.186 411 A CA 1.450 53.478 52.037 -0.014 0.000 0.624 411 A CB -0.781 18.074 19.000 -0.241 0.000 0.822 411 A HN 0.221 nan 8.150 nan 0.000 0.444 412 Y N 0.053 120.421 120.300 0.113 0.000 2.145 412 Y HA -0.184 4.367 4.550 0.002 0.000 0.286 412 Y C 2.366 178.328 175.900 0.103 0.000 1.145 412 Y CA 1.298 59.456 58.100 0.096 0.000 1.148 412 Y CB -0.833 37.659 38.460 0.053 0.000 0.981 412 Y HN 0.421 nan 8.280 nan 0.000 0.507 413 K N 0.251 120.801 120.400 0.250 0.000 2.032 413 K HA -0.191 4.131 4.320 0.002 0.000 0.209 413 K C 2.325 178.989 176.600 0.107 0.000 1.048 413 K CA 1.415 57.794 56.287 0.153 0.000 0.927 413 K CB -0.335 32.236 32.500 0.120 0.000 0.712 413 K HN 0.198 nan 8.250 nan 0.000 0.441 414 A N 0.416 123.292 122.820 0.092 0.000 1.883 414 A HA -0.146 4.175 4.320 0.002 0.000 0.217 414 A C 1.867 179.353 177.584 -0.163 0.000 1.186 414 A CA 1.572 53.574 52.037 -0.057 0.000 0.624 414 A CB -0.836 18.099 19.000 -0.109 0.000 0.822 414 A HN 0.416 nan 8.150 nan 0.000 0.444 415 F N -0.516 119.423 119.950 -0.017 0.000 2.811 415 F HA 0.304 4.832 4.527 0.002 0.000 0.301 415 F C 1.875 177.688 175.800 0.022 0.000 1.151 415 F CA 0.684 58.675 58.000 -0.015 0.000 1.412 415 F CB -0.094 38.882 39.000 -0.039 0.000 1.113 415 F HN 0.389 nan 8.300 nan 0.000 0.579 416 G N 1.504 110.404 108.800 0.166 0.000 2.179 416 G HA2 -0.319 3.642 3.960 0.002 0.000 0.257 416 G HA3 -0.319 3.642 3.960 0.002 0.000 0.257 416 G C 0.065 175.024 174.900 0.098 0.000 1.010 416 G CA 0.738 45.903 45.100 0.108 0.000 0.736 416 G HN 0.548 nan 8.290 nan 0.000 0.513 417 K N -2.080 118.390 120.400 0.117 0.000 2.685 417 K HA 0.545 4.866 4.320 0.002 0.000 0.290 417 K C -0.857 175.724 176.600 -0.031 0.000 1.018 417 K CA -1.172 55.133 56.287 0.031 0.000 0.860 417 K CB 0.912 33.431 32.500 0.032 0.000 1.498 417 K HN 0.128 nan 8.250 nan 0.000 0.390 418 K N 2.522 122.786 120.400 -0.226 0.000 2.339 418 K HA 0.323 4.644 4.320 0.002 0.000 0.286 418 K C -0.500 175.975 176.600 -0.208 0.000 1.050 418 K CA -0.571 55.411 56.287 -0.510 0.000 0.956 418 K CB 0.320 32.447 32.500 -0.621 0.000 0.990 418 K HN 0.605 nan 8.250 nan 0.000 0.475 419 L N 1.965 123.137 121.223 -0.086 0.000 2.376 419 L HA 0.748 5.089 4.340 0.002 0.000 0.258 419 L C -2.792 174.046 176.870 -0.052 0.000 1.013 419 L CA -2.739 52.058 54.840 -0.072 0.000 0.822 419 L CB 1.979 43.960 42.059 -0.130 0.000 1.388 419 L HN 0.416 nan 8.230 nan 0.000 0.413 420 P HA 0.346 nan 4.420 nan 0.000 0.268 420 P C -1.140 176.053 177.300 -0.178 0.000 1.205 420 P CA 0.138 63.166 63.100 -0.121 0.000 0.771 420 P CB 0.719 32.361 31.700 -0.098 0.000 0.858 421 L N 2.946 123.991 121.223 -0.295 0.000 2.346 421 L HA 0.558 4.899 4.340 0.002 0.000 0.274 421 L C 0.074 176.748 176.870 -0.327 0.000 1.007 421 L CA -0.851 53.771 54.840 -0.364 0.000 0.818 421 L CB 1.509 43.228 42.059 -0.566 0.000 1.284 421 L HN 0.206 nan 8.230 nan 0.000 0.424 422 I N 3.298 123.630 120.570 -0.396 0.000 2.412 422 I HA 0.513 4.684 4.170 0.002 0.000 0.296 422 I C -0.536 175.267 176.117 -0.524 0.000 0.987 422 I CA -0.444 60.529 61.300 -0.545 0.000 1.180 422 I CB 1.694 39.132 38.000 -0.936 0.000 1.340 422 I HN 0.356 nan 8.210 nan 0.000 0.455 423 L N 3.824 124.884 121.223 -0.272 0.000 2.371 423 L HA 0.486 4.827 4.340 0.002 0.000 0.262 423 L C -1.027 175.813 176.870 -0.050 0.000 1.006 423 L CA -0.675 54.126 54.840 -0.066 0.000 0.818 423 L CB 2.090 44.217 42.059 0.112 0.000 1.354 423 L HN 0.515 nan 8.230 nan 0.000 0.415 424 W N 0.355 121.767 121.300 0.187 0.000 2.161 424 W HA 0.267 4.928 4.660 0.002 0.000 0.344 424 W C 0.647 177.277 176.519 0.184 0.000 1.262 424 W CA -0.075 57.426 57.345 0.261 0.000 1.270 424 W CB 0.752 30.448 29.460 0.393 0.000 1.126 424 W HN 0.391 nan 8.180 nan 0.000 0.598 425 T N 0.352 115.184 114.554 0.463 0.000 2.867 425 T HA 0.402 4.753 4.350 0.002 0.000 0.297 425 T C 0.130 175.051 174.700 0.369 0.000 0.989 425 T CA -0.262 61.966 62.100 0.213 0.000 1.159 425 T CB 0.383 69.210 68.868 -0.069 0.000 0.928 425 T HN 0.516 nan 8.240 nan 0.000 0.538 426 S N 1.300 117.143 115.700 0.238 0.000 2.703 426 S HA 0.415 4.886 4.470 0.002 0.000 0.273 426 S C 1.035 175.737 174.600 0.171 0.000 1.178 426 S CA -0.551 57.830 58.200 0.302 0.000 0.838 426 S CB 0.695 64.147 63.200 0.420 0.000 1.178 426 S HN 0.477 nan 8.310 nan 0.000 0.494 427 T N 1.215 115.905 114.554 0.227 0.000 2.699 427 T HA -0.104 4.248 4.350 0.002 0.000 0.268 427 T C 1.737 176.518 174.700 0.135 0.000 1.036 427 T CA 1.993 64.213 62.100 0.201 0.000 1.147 427 T CB -0.653 68.381 68.868 0.276 0.000 0.862 427 T HN 0.510 nan 8.240 nan 0.000 0.446 428 L N 1.671 122.743 121.223 -0.252 0.000 2.083 428 L HA -0.047 4.294 4.340 0.002 0.000 0.209 428 L C 2.266 179.069 176.870 -0.111 0.000 1.083 428 L CA 1.897 56.431 54.840 -0.509 0.000 0.752 428 L CB -0.739 40.428 42.059 -1.487 0.000 0.899 428 L HN 0.385 nan 8.230 nan 0.000 0.433 429 T N -3.249 111.243 114.554 -0.103 0.000 3.145 429 T HA 0.127 4.478 4.350 0.002 0.000 0.255 429 T C 0.789 175.414 174.700 -0.124 0.000 1.039 429 T CA -0.457 61.572 62.100 -0.120 0.000 0.928 429 T CB -0.908 67.878 68.868 -0.136 0.000 1.029 429 T HN 0.256 nan 8.240 nan 0.000 0.554 430 N N 2.345 120.981 118.700 -0.107 0.000 2.365 430 N HA -0.099 4.642 4.740 0.002 0.000 0.265 430 N C 1.021 176.297 175.510 -0.390 0.000 1.288 430 N CA -0.195 52.685 53.050 -0.282 0.000 0.869 430 N CB 0.281 38.478 38.487 -0.483 0.000 1.071 430 N HN 0.632 nan 8.380 nan 0.000 0.480 431 Y N 3.809 123.943 120.300 -0.278 0.000 2.315 431 Y HA -0.152 4.400 4.550 0.002 0.000 0.288 431 Y C 1.659 177.436 175.900 -0.205 0.000 1.154 431 Y CA 1.254 59.218 58.100 -0.227 0.000 1.229 431 Y CB -0.197 38.166 38.460 -0.161 0.000 0.980 431 Y HN 0.453 nan 8.280 nan 0.000 0.540 432 K N 0.177 119.999 120.400 -0.964 0.000 2.063 432 K HA -0.199 4.122 4.320 0.002 0.000 0.208 432 K C 1.717 178.100 176.600 -0.362 0.000 1.048 432 K CA 1.961 57.828 56.287 -0.700 0.000 0.928 432 K CB -0.434 31.639 32.500 -0.712 0.000 0.713 432 K HN 0.821 nan 8.250 nan 0.000 0.442 433 H N -1.625 117.305 119.070 -0.234 0.000 2.893 433 H HA 0.216 4.773 4.556 0.001 0.000 0.270 433 H C 1.903 177.013 175.328 -0.363 0.000 1.095 433 H CA -0.203 55.690 56.048 -0.259 0.000 1.186 433 H CB -0.044 29.599 29.762 -0.198 0.000 1.562 433 H HN 0.064 nan 8.280 nan 0.000 0.536 434 I N 2.175 122.700 120.570 -0.075 0.000 2.300 434 I HA -0.308 3.864 4.170 0.002 0.000 0.252 434 I C 1.257 177.319 176.117 -0.091 0.000 1.119 434 I CA 1.622 62.882 61.300 -0.066 0.000 1.384 434 I CB -0.007 37.868 38.000 -0.209 0.000 1.062 434 I HN 0.151 nan 8.210 nan 0.000 0.426 435 D N 0.738 121.101 120.400 -0.062 0.000 2.312 435 D HA -0.141 4.500 4.640 0.002 0.000 0.211 435 D C 1.577 177.782 176.300 -0.157 0.000 0.964 435 D CA 0.810 54.795 54.000 -0.024 0.000 0.877 435 D CB -0.230 40.579 40.800 0.016 0.000 0.924 435 D HN 0.463 nan 8.370 nan 0.000 0.515 436 D N -0.178 119.974 120.400 -0.412 0.000 2.144 436 D HA -0.147 4.495 4.640 0.002 0.000 0.199 436 D C 1.611 177.697 176.300 -0.357 0.000 0.984 436 D CA 1.107 54.789 54.000 -0.531 0.000 0.834 436 D CB -0.110 40.072 40.800 -1.030 0.000 0.955 436 D HN 0.361 nan 8.370 nan 0.000 0.465 437 Y N -0.236 120.045 120.300 -0.031 0.000 2.333 437 Y HA 0.203 4.754 4.550 0.001 0.000 0.287 437 Y C 1.141 177.004 175.900 -0.063 0.000 1.149 437 Y CA -0.278 57.782 58.100 -0.068 0.000 1.193 437 Y CB -0.685 37.684 38.460 -0.151 0.000 1.175 437 Y HN -0.197 nan 8.280 nan 0.000 0.518 438 L N 1.529 122.785 121.223 0.055 0.000 2.440 438 L HA 0.309 4.651 4.340 0.002 0.000 0.262 438 L C 0.139 177.114 176.870 0.174 0.000 1.072 438 L CA -0.996 53.851 54.840 0.011 0.000 0.798 438 L CB 0.090 42.007 42.059 -0.236 0.000 1.307 438 L HN 0.397 nan 8.230 nan 0.000 0.475 439 N N -0.919 117.937 118.700 0.259 0.000 2.262 439 N HA 0.200 4.941 4.740 0.002 0.000 0.295 439 N C -0.097 175.459 175.510 0.076 0.000 1.161 439 N CA -0.592 52.544 53.050 0.144 0.000 0.767 439 N CB 2.151 40.687 38.487 0.082 0.000 1.499 439 N HN 0.468 nan 8.380 nan 0.000 0.476 440 K N 0.077 120.252 120.400 -0.375 0.000 2.362 440 K HA 0.002 4.323 4.320 0.002 0.000 0.200 440 K C 0.222 176.722 176.600 -0.166 0.000 1.046 440 K CA 1.435 57.365 56.287 -0.594 0.000 0.952 440 K CB 0.026 31.947 32.500 -0.965 0.000 0.753 440 K HN 0.465 nan 8.250 nan 0.000 0.466 441 D N 0.321 120.673 120.400 -0.080 0.000 2.289 441 D HA -0.039 4.603 4.640 0.002 0.000 0.207 441 D C 0.807 177.104 176.300 -0.005 0.000 0.966 441 D CA 0.780 54.756 54.000 -0.040 0.000 0.868 441 D CB 0.193 40.969 40.800 -0.040 0.000 0.943 441 D HN 0.230 nan 8.370 nan 0.000 0.514 442 D N -1.319 119.118 120.400 0.061 0.000 2.380 442 D HA 0.041 4.682 4.640 0.002 0.000 0.212 442 D C -0.403 175.807 176.300 -0.149 0.000 1.021 442 D CA 0.382 54.389 54.000 0.012 0.000 0.884 442 D CB 0.478 41.357 40.800 0.132 0.000 1.001 442 D HN 0.216 nan 8.370 nan 0.000 0.506 443 Y N 0.176 120.520 120.300 0.074 0.000 2.350 443 Y HA 0.450 5.002 4.550 0.003 0.000 0.338 443 Y C 0.032 175.969 175.900 0.061 0.000 0.961 443 Y CA -0.812 57.325 58.100 0.062 0.000 1.100 443 Y CB 1.751 40.275 38.460 0.107 0.000 1.179 443 Y HN -0.333 nan 8.280 nan 0.000 0.454 444 I N 4.850 125.460 120.570 0.067 0.000 2.385 444 I HA 0.311 4.483 4.170 0.002 0.000 0.294 444 I C -0.656 175.419 176.117 -0.070 0.000 0.988 444 I CA -0.662 60.627 61.300 -0.018 0.000 1.265 444 I CB 0.972 38.882 38.000 -0.149 0.000 1.388 444 I HN 0.370 nan 8.210 nan 0.000 0.480 445 I N 5.401 125.925 120.570 -0.075 0.000 2.339 445 I HA 0.287 4.458 4.170 0.002 0.000 0.290 445 I C -0.059 175.943 176.117 -0.191 0.000 0.994 445 I CA -0.454 60.771 61.300 -0.124 0.000 1.191 445 I CB 1.206 39.137 38.000 -0.115 0.000 1.343 445 I HN 0.672 nan 8.210 nan 0.000 0.458 446 Q N 4.982 124.611 119.800 -0.285 0.000 2.274 446 Q HA 0.460 4.801 4.340 0.002 0.000 0.256 446 Q C -1.278 174.698 176.000 -0.039 0.000 0.927 446 Q CA -0.442 55.142 55.803 -0.365 0.000 0.939 446 Q CB 1.537 29.744 28.738 -0.885 0.000 1.201 446 Q HN 0.522 nan 8.270 nan 0.000 0.426 447 V N 6.440 126.395 119.914 0.067 0.000 2.370 447 V HA 0.182 4.303 4.120 0.002 0.000 0.283 447 V C 0.531 176.889 176.094 0.440 0.000 1.023 447 V CA -0.450 61.952 62.300 0.171 0.000 0.857 447 V CB 0.693 32.528 31.823 0.020 0.000 0.985 447 V HN 0.993 nan 8.190 nan 0.000 0.443 448 W N 3.259 124.875 121.300 0.527 0.000 3.013 448 W HA 0.127 4.787 4.660 0.001 0.000 0.280 448 W C 0.697 177.415 176.519 0.332 0.000 1.249 448 W CA 0.427 58.058 57.345 0.477 0.000 1.577 448 W CB -0.611 29.100 29.460 0.418 0.000 1.057 448 W HN 0.591 nan 8.180 nan 0.000 0.613 449 T N 1.739 116.100 114.554 -0.322 0.000 2.795 449 T HA 0.183 4.535 4.350 0.002 0.000 0.314 449 T C 0.918 175.650 174.700 0.054 0.000 1.069 449 T CA 0.483 62.430 62.100 -0.256 0.000 1.071 449 T CB 1.058 69.635 68.868 -0.485 0.000 0.988 449 T HN 0.167 nan 8.240 nan 0.000 0.543 450 T N -1.057 113.541 114.554 0.073 0.000 2.856 450 T HA 0.334 4.685 4.350 0.002 0.000 0.306 450 T C 1.768 176.449 174.700 -0.032 0.000 1.062 450 T CA -0.315 61.764 62.100 -0.034 0.000 1.083 450 T CB 0.341 69.175 68.868 -0.056 0.000 0.984 450 T HN 0.878 nan 8.240 nan 0.000 0.542 451 G N 0.088 108.867 108.800 -0.035 0.000 2.498 451 G HA2 -0.060 3.902 3.960 0.002 0.000 0.219 451 G HA3 -0.060 3.902 3.960 0.002 0.000 0.219 451 G C 1.138 176.023 174.900 -0.025 0.000 1.119 451 G CA 0.752 45.837 45.100 -0.025 0.000 0.766 451 G HN 1.214 nan 8.290 nan 0.000 0.552 452 V N -2.527 117.373 119.914 -0.023 0.000 3.444 452 V HA 0.258 4.379 4.120 0.002 0.000 0.308 452 V C 0.205 176.289 176.094 -0.018 0.000 1.371 452 V CA -0.584 61.706 62.300 -0.017 0.000 1.141 452 V CB 0.079 31.896 31.823 -0.009 0.000 1.037 452 V HN 0.088 nan 8.190 nan 0.000 0.433 453 D N 1.940 122.323 120.400 -0.029 0.000 2.351 453 D HA 0.210 4.851 4.640 0.002 0.000 0.251 453 D C -1.470 174.802 176.300 -0.046 0.000 1.137 453 D CA -1.428 52.552 54.000 -0.034 0.000 0.879 453 D CB 2.284 43.045 40.800 -0.064 0.000 1.181 453 D HN 0.092 nan 8.370 nan 0.000 0.448 454 P HA -0.183 nan 4.420 nan 0.000 0.217 454 P C 1.271 178.518 177.300 -0.089 0.000 1.148 454 P CA 1.002 64.082 63.100 -0.034 0.000 0.834 454 P CB 0.298 32.017 31.700 0.033 0.000 0.783 455 Q N -0.884 118.894 119.800 -0.037 0.000 2.181 455 Q HA -0.151 4.191 4.340 0.002 0.000 0.205 455 Q C 2.195 178.098 176.000 -0.161 0.000 0.980 455 Q CA 1.279 57.065 55.803 -0.030 0.000 0.862 455 Q CB -0.775 27.948 28.738 -0.025 0.000 0.905 455 Q HN 0.394 nan 8.270 nan 0.000 0.429 456 I N 0.312 120.795 120.570 -0.145 0.000 2.202 456 I HA -0.269 3.902 4.170 0.002 0.000 0.242 456 I C 2.547 178.560 176.117 -0.173 0.000 1.091 456 I CA 1.130 62.349 61.300 -0.134 0.000 1.368 456 I CB -0.246 37.701 38.000 -0.089 0.000 1.058 456 I HN 0.119 nan 8.210 nan 0.000 0.410 457 K N 1.064 121.351 120.400 -0.189 0.000 2.026 457 K HA -0.145 4.176 4.320 0.002 0.000 0.208 457 K C 2.176 178.556 176.600 -0.366 0.000 1.048 457 K CA 1.617 57.784 56.287 -0.199 0.000 0.929 457 K CB -0.491 31.922 32.500 -0.146 0.000 0.713 457 K HN 0.360 nan 8.250 nan 0.000 0.439 458 G N 1.332 109.726 108.800 -0.677 0.000 2.476 458 G HA2 -0.272 3.689 3.960 0.002 0.000 0.218 458 G HA3 -0.272 3.689 3.960 0.002 0.000 0.218 458 G C 1.477 175.971 174.900 -0.678 0.000 1.164 458 G CA 1.086 45.367 45.100 -1.365 0.000 0.768 458 G HN 0.236 nan 8.290 nan 0.000 0.560 459 L N -0.305 120.691 121.223 -0.378 0.000 2.056 459 L HA 0.043 4.384 4.340 0.002 0.000 0.207 459 L C 2.927 179.762 176.870 -0.059 0.000 1.078 459 L CA 0.491 55.269 54.840 -0.104 0.000 0.749 459 L CB -0.347 41.646 42.059 -0.109 0.000 0.901 459 L HN 0.181 nan 8.230 nan 0.000 0.433 460 L N -0.550 120.562 121.223 -0.184 0.000 2.083 460 L HA -0.213 4.129 4.340 0.002 0.000 0.209 460 L C 2.448 178.996 176.870 -0.537 0.000 1.083 460 L CA 1.239 55.905 54.840 -0.290 0.000 0.752 460 L CB -0.408 41.485 42.059 -0.276 0.000 0.899 460 L HN 0.271 nan 8.230 nan 0.000 0.433 461 E N 0.052 119.980 120.200 -0.454 0.000 2.150 461 E HA -0.196 4.155 4.350 0.002 0.000 0.193 461 E C 1.710 178.212 176.600 -0.163 0.000 0.985 461 E CA 0.861 57.056 56.400 -0.342 0.000 0.814 461 E CB 0.084 29.681 29.700 -0.172 0.000 0.752 461 E HN 0.378 nan 8.360 nan 0.000 0.466 462 K N -0.612 119.746 120.400 -0.071 0.000 2.505 462 K HA 0.047 4.368 4.320 0.002 0.000 0.192 462 K C 0.854 177.401 176.600 -0.088 0.000 1.025 462 K CA 0.453 56.750 56.287 0.017 0.000 1.086 462 K CB 0.582 33.201 32.500 0.197 0.000 0.840 462 K HN 0.250 nan 8.250 nan 0.000 0.514 463 G N 0.588 109.311 108.800 -0.130 0.000 2.175 463 G HA2 -0.288 3.674 3.960 0.002 0.000 0.244 463 G HA3 -0.288 3.674 3.960 0.002 0.000 0.244 463 G C -0.198 174.585 174.900 -0.196 0.000 0.982 463 G CA -0.324 44.670 45.100 -0.176 0.000 0.641 463 G HN 0.270 nan 8.290 nan 0.000 0.527 464 Y N 0.998 121.250 120.300 -0.080 0.000 2.497 464 Y HA 0.498 5.049 4.550 0.002 0.000 0.334 464 Y C 1.427 177.289 175.900 -0.064 0.000 1.199 464 Y CA 0.022 58.087 58.100 -0.058 0.000 1.425 464 Y CB 0.524 38.952 38.460 -0.053 0.000 1.291 464 Y HN 0.203 nan 8.280 nan 0.000 0.562 465 R N 3.045 123.605 120.500 0.101 0.000 2.404 465 R HA 0.593 4.934 4.340 0.002 0.000 0.291 465 R C -1.194 175.105 176.300 -0.003 0.000 1.025 465 R CA -0.435 55.682 56.100 0.027 0.000 0.991 465 R CB 0.634 30.932 30.300 -0.004 0.000 1.053 465 R HN 0.542 nan 8.270 nan 0.000 0.479 466 L N 3.236 124.431 121.223 -0.045 0.000 2.354 466 L HA 0.596 4.937 4.340 0.002 0.000 0.269 466 L C -0.517 176.253 176.870 -0.166 0.000 1.005 466 L CA -0.909 53.874 54.840 -0.094 0.000 0.819 466 L CB 1.835 43.853 42.059 -0.068 0.000 1.311 466 L HN 0.476 nan 8.230 nan 0.000 0.423 467 I N 2.283 122.717 120.570 -0.226 0.000 2.389 467 I HA 0.313 4.484 4.170 0.002 0.000 0.288 467 I C -0.442 175.578 176.117 -0.162 0.000 0.999 467 I CA -0.491 60.636 61.300 -0.287 0.000 1.129 467 I CB 2.027 39.717 38.000 -0.518 0.000 1.288 467 I HN 0.492 nan 8.210 nan 0.000 0.444 468 M N 4.902 124.434 119.600 -0.113 0.000 2.120 468 M HA 0.228 4.709 4.480 0.002 0.000 0.354 468 M C 0.042 176.383 176.300 0.069 0.000 1.287 468 M CA 0.568 55.854 55.300 -0.024 0.000 1.103 468 M CB 0.744 33.308 32.600 -0.060 0.000 1.623 468 M HN 0.403 nan 8.290 nan 0.000 0.471 469 S N 2.713 118.536 115.700 0.205 0.000 2.665 469 S HA 0.269 4.740 4.470 0.002 0.000 0.235 469 S C -0.646 174.234 174.600 0.466 0.000 1.084 469 S CA -0.866 57.558 58.200 0.375 0.000 1.151 469 S CB -0.408 63.139 63.200 0.579 0.000 1.151 469 S HN 0.828 nan 8.310 nan 0.000 0.461 470 N N 1.833 120.693 118.700 0.267 0.000 2.412 470 N HA 0.032 4.773 4.740 0.002 0.000 0.258 470 N C 0.872 176.470 175.510 0.145 0.000 1.236 470 N CA -0.207 52.962 53.050 0.198 0.000 0.882 470 N CB 0.080 38.602 38.487 0.060 0.000 1.066 470 N HN 0.554 nan 8.380 nan 0.000 0.465 471 Y N 1.017 121.297 120.300 -0.033 0.000 2.497 471 Y HA -0.085 4.466 4.550 0.002 0.000 0.292 471 Y C 1.313 177.147 175.900 -0.110 0.000 1.137 471 Y CA 0.726 58.589 58.100 -0.396 0.000 1.285 471 Y CB -0.258 37.808 38.460 -0.656 0.000 0.991 471 Y HN 0.559 nan 8.280 nan 0.000 0.556 472 D N 0.351 120.362 120.400 -0.648 0.000 2.347 472 D HA 0.073 4.714 4.640 0.002 0.000 0.213 472 D C 1.510 177.705 176.300 -0.174 0.000 0.985 472 D CA 0.976 54.681 54.000 -0.490 0.000 0.879 472 D CB -0.017 40.466 40.800 -0.529 0.000 0.919 472 D HN 0.502 nan 8.370 nan 0.000 0.526 473 A N -0.350 122.437 122.820 -0.055 0.000 2.340 473 A HA 0.377 4.698 4.320 0.002 0.000 0.213 473 A C 1.565 179.266 177.584 0.195 0.000 1.299 473 A CA -0.250 51.813 52.037 0.044 0.000 0.994 473 A CB 0.283 19.305 19.000 0.036 0.000 1.132 473 A HN 0.156 nan 8.150 nan 0.000 0.519 474 L N -1.126 120.258 121.223 0.268 0.000 3.135 474 L HA 0.314 4.655 4.340 0.002 0.000 0.279 474 L C -0.548 176.604 176.870 0.469 0.000 1.200 474 L CA 0.005 55.051 54.840 0.343 0.000 1.016 474 L CB 0.489 42.678 42.059 0.218 0.000 1.391 474 L HN 0.360 nan 8.230 nan 0.000 0.588 475 Y N -0.053 120.416 120.300 0.281 0.000 2.595 475 Y HA 0.130 4.682 4.550 0.002 0.000 0.347 475 Y C 0.879 176.986 175.900 0.344 0.000 1.025 475 Y CA -0.850 57.430 58.100 0.301 0.000 1.295 475 Y CB 0.600 39.264 38.460 0.340 0.000 1.147 475 Y HN 0.060 nan 8.280 nan 0.000 0.515 476 F N 1.354 121.334 119.950 0.049 0.000 2.802 476 F HA -0.122 4.406 4.527 0.002 0.000 0.300 476 F C 1.868 177.700 175.800 0.054 0.000 1.168 476 F CA 0.328 58.312 58.000 -0.027 0.000 1.433 476 F CB -0.310 38.631 39.000 -0.097 0.000 1.115 476 F HN 0.589 nan 8.300 nan 0.000 0.582 477 D N -1.585 118.990 120.400 0.292 0.000 2.305 477 D HA -0.063 4.579 4.640 0.002 0.000 0.206 477 D C 0.691 177.198 176.300 0.346 0.000 0.974 477 D CA 0.238 54.413 54.000 0.291 0.000 0.871 477 D CB -0.946 40.023 40.800 0.282 0.000 0.947 477 D HN 0.066 nan 8.370 nan 0.000 0.516 478 c N 0.588 119.329 118.600 0.236 0.000 2.657 478 c HA 0.523 5.094 4.570 0.002 0.000 0.420 478 c C 1.887 176.059 174.090 0.137 0.000 1.323 478 c CA 0.709 57.102 56.329 0.108 0.000 1.894 478 c CB -0.028 42.473 42.510 -0.015 0.000 2.681 478 c HN 0.736 nan 8.230 nan 0.000 0.613 479 G N 1.051 109.896 108.800 0.075 0.000 2.316 479 G HA2 -0.155 3.806 3.960 0.002 0.000 0.203 479 G HA3 -0.155 3.806 3.960 0.002 0.000 0.203 479 G C -0.123 174.679 174.900 -0.164 0.000 0.999 479 G CA -0.210 44.864 45.100 -0.044 0.000 0.649 479 G HN 0.650 nan 8.290 nan 0.000 0.489 480 Y N 0.834 121.211 120.300 0.127 0.000 2.378 480 Y HA 0.547 5.098 4.550 0.002 0.000 0.351 480 Y C 1.704 177.664 175.900 0.100 0.000 1.351 480 Y CA 0.136 58.297 58.100 0.102 0.000 1.616 480 Y CB 0.009 38.537 38.460 0.112 0.000 1.622 480 Y HN 0.269 nan 8.280 nan 0.000 0.568 481 G N -0.317 108.649 108.800 0.277 0.000 2.614 481 G HA2 0.359 4.320 3.960 0.002 0.000 0.239 481 G HA3 0.359 4.320 3.960 0.002 0.000 0.239 481 G C -0.531 174.496 174.900 0.212 0.000 1.240 481 G CA -0.216 44.995 45.100 0.186 0.000 0.842 481 G HN 0.807 nan 8.290 nan 0.000 0.584 482 A N 0.995 123.905 122.820 0.151 0.000 2.531 482 A HA 0.327 4.648 4.320 0.002 0.000 0.236 482 A C 1.014 178.714 177.584 0.193 0.000 1.062 482 A CA 0.356 52.471 52.037 0.130 0.000 0.760 482 A CB 0.037 19.063 19.000 0.044 0.000 0.995 482 A HN 1.121 nan 8.150 nan 0.000 0.501 483 W N 1.978 123.322 121.300 0.073 0.000 3.013 483 W HA 0.374 5.035 4.660 0.003 0.000 0.280 483 W C -0.346 176.185 176.519 0.020 0.000 1.249 483 W CA 0.709 58.078 57.345 0.040 0.000 1.577 483 W CB -0.897 28.580 29.460 0.029 0.000 1.057 483 W HN 0.689 nan 8.180 nan 0.000 0.613 484 V N 0.046 119.676 119.914 -0.473 0.000 2.409 484 V HA 0.901 5.022 4.120 0.002 0.000 0.291 484 V C 0.516 176.521 176.094 -0.149 0.000 1.020 484 V CA -0.200 61.887 62.300 -0.355 0.000 0.848 484 V CB 0.577 32.056 31.823 -0.573 0.000 0.990 484 V HN 0.510 nan 8.190 nan 0.000 0.430 485 G N 3.373 112.144 108.800 -0.050 0.000 2.562 485 G HA2 0.301 4.262 3.960 0.002 0.000 0.250 485 G HA3 0.301 4.262 3.960 0.002 0.000 0.250 485 G C 0.120 175.021 174.900 0.002 0.000 1.269 485 G CA 0.272 45.363 45.100 -0.015 0.000 0.919 485 G HN 2.325 nan 8.290 nan 0.000 0.574 486 A N -1.761 121.064 122.820 0.008 0.000 2.389 486 A HA 1.226 5.548 4.320 0.002 0.000 0.293 486 A C 1.321 178.920 177.584 0.026 0.000 1.186 486 A CA 1.240 53.291 52.037 0.023 0.000 0.828 486 A CB 1.058 20.070 19.000 0.020 0.000 1.369 486 A HN 3.092 nan 8.150 nan 0.000 0.446 487 G N -0.179 108.641 108.800 0.034 0.000 2.475 487 G HA2 -0.084 3.877 3.960 0.002 0.000 0.223 487 G HA3 -0.084 3.877 3.960 0.002 0.000 0.223 487 G C -0.475 174.458 174.900 0.055 0.000 1.201 487 G CA 0.091 45.214 45.100 0.037 0.000 0.962 487 G HN 1.151 nan 8.290 nan 0.000 0.586 488 N N 0.823 119.559 118.700 0.059 0.000 2.402 488 N HA 0.576 5.318 4.740 0.002 0.000 0.294 488 N C 0.136 175.711 175.510 0.107 0.000 1.203 488 N CA -0.288 52.810 53.050 0.080 0.000 0.838 488 N CB 1.015 39.532 38.487 0.050 0.000 1.306 488 N HN 1.020 nan 8.380 nan 0.000 0.510 489 N N 0.185 118.975 118.700 0.151 0.000 2.326 489 N HA -0.037 4.704 4.740 0.002 0.000 0.239 489 N C 1.055 176.650 175.510 0.143 0.000 1.301 489 N CA -0.540 52.632 53.050 0.203 0.000 0.909 489 N CB 0.241 38.913 38.487 0.308 0.000 1.156 489 N HN 0.775 nan 8.380 nan 0.000 0.462 490 W N 0.465 121.830 121.300 0.109 0.000 2.342 490 W HA -0.169 4.492 4.660 0.002 0.000 0.297 490 W C 0.698 177.273 176.519 0.093 0.000 1.213 490 W CA 1.151 58.534 57.345 0.062 0.000 1.251 490 W CB -1.459 28.009 29.460 0.013 0.000 1.136 490 W HN 0.528 nan 8.180 nan 0.000 0.526 491 c N 1.431 119.447 118.600 -0.974 0.000 2.688 491 c HA 0.488 5.059 4.570 0.002 0.000 0.297 491 c C 1.107 175.001 174.090 -0.327 0.000 1.308 491 c CA -0.796 54.970 56.329 -0.937 0.000 1.726 491 c CB -1.692 39.873 42.510 -1.575 0.000 1.982 491 c HN 0.061 nan 8.230 nan 0.000 0.604 492 S N 3.765 119.361 115.700 -0.172 0.000 2.559 492 S HA 0.312 4.783 4.470 0.002 0.000 0.282 492 S C -1.471 173.100 174.600 -0.048 0.000 1.336 492 S CA 0.109 58.268 58.200 -0.067 0.000 1.037 492 S CB 0.206 63.395 63.200 -0.019 0.000 0.853 492 S HN 0.652 nan 8.310 nan 0.000 0.523 493 P HA 0.183 nan 4.420 nan 0.000 0.277 493 P C -0.750 176.540 177.300 -0.017 0.000 1.271 493 P CA -0.641 62.445 63.100 -0.022 0.000 0.795 493 P CB 0.335 32.025 31.700 -0.017 0.000 1.101 494 Y N 0.467 120.679 120.300 -0.147 0.000 2.610 494 Y HA 0.152 4.704 4.550 0.002 0.000 0.332 494 Y C 0.376 176.200 175.900 -0.126 0.000 1.201 494 Y CA 0.262 58.264 58.100 -0.164 0.000 1.465 494 Y CB -0.125 38.185 38.460 -0.251 0.000 1.283 494 Y HN 0.090 nan 8.280 nan 0.000 0.563 495 I N 7.088 127.319 120.570 -0.564 0.000 2.301 495 I HA 0.247 4.419 4.170 0.002 0.000 0.292 495 I C 0.980 176.808 176.117 -0.481 0.000 1.046 495 I CA -0.272 60.791 61.300 -0.394 0.000 1.282 495 I CB 0.409 38.252 38.000 -0.263 0.000 1.409 495 I HN 0.815 nan 8.210 nan 0.000 0.484 496 G N 6.169 114.832 108.800 -0.228 0.000 2.606 496 G HA2 -0.037 3.924 3.960 0.002 0.000 0.252 496 G HA3 -0.037 3.924 3.960 0.002 0.000 0.252 496 G C 0.807 175.595 174.900 -0.186 0.000 1.206 496 G CA -0.493 44.518 45.100 -0.149 0.000 0.861 496 G HN 0.961 nan 8.290 nan 0.000 0.561 497 W N 0.810 122.011 121.300 -0.164 0.000 2.392 497 W HA -0.141 4.520 4.660 0.002 0.000 0.279 497 W C 1.430 177.918 176.519 -0.052 0.000 1.225 497 W CA 0.960 58.254 57.345 -0.086 0.000 1.233 497 W CB -0.468 28.970 29.460 -0.037 0.000 1.122 497 W HN 0.573 nan 8.180 nan 0.000 0.561 498 Q N 1.593 120.605 119.800 -1.313 0.000 2.061 498 Q HA -0.214 4.127 4.340 0.002 0.000 0.204 498 Q C 2.261 177.923 176.000 -0.563 0.000 0.984 498 Q CA 2.767 57.653 55.803 -1.528 0.000 0.846 498 Q CB -0.669 26.836 28.738 -2.055 0.000 0.902 498 Q HN 0.348 nan 8.270 nan 0.000 0.421 499 K N 0.124 120.301 120.400 -0.373 0.000 2.097 499 K HA -0.095 4.226 4.320 0.002 0.000 0.205 499 K C 1.968 178.566 176.600 -0.003 0.000 1.050 499 K CA 1.067 57.268 56.287 -0.143 0.000 0.938 499 K CB -0.099 32.315 32.500 -0.144 0.000 0.718 499 K HN 0.216 nan 8.250 nan 0.000 0.442 500 V N -0.062 119.883 119.914 0.051 0.000 2.548 500 V HA -0.188 3.933 4.120 0.002 0.000 0.249 500 V C 1.826 178.069 176.094 0.248 0.000 1.055 500 V CA 1.425 63.834 62.300 0.183 0.000 1.065 500 V CB -0.556 31.440 31.823 0.290 0.000 0.681 500 V HN 0.434 nan 8.190 nan 0.000 0.462 501 Y N 1.468 121.884 120.300 0.193 0.000 2.181 501 Y HA -0.154 4.398 4.550 0.002 0.000 0.288 501 Y C 2.225 178.245 175.900 0.200 0.000 1.146 501 Y CA 2.393 60.663 58.100 0.284 0.000 1.164 501 Y CB -0.082 38.622 38.460 0.407 0.000 0.982 501 Y HN 0.356 nan 8.280 nan 0.000 0.515 502 D N -0.226 120.366 120.400 0.321 0.000 2.317 502 D HA -0.090 4.551 4.640 0.002 0.000 0.211 502 D C 0.156 176.528 176.300 0.119 0.000 0.966 502 D CA 0.495 54.640 54.000 0.243 0.000 0.876 502 D CB -0.649 40.297 40.800 0.242 0.000 0.927 502 D HN 0.219 nan 8.370 nan 0.000 0.519 503 N N 0.594 119.347 118.700 0.089 0.000 2.406 503 N HA -0.034 4.707 4.740 0.002 0.000 0.274 503 N C -1.053 174.478 175.510 0.035 0.000 1.249 503 N CA 0.135 53.217 53.050 0.053 0.000 0.951 503 N CB 0.289 38.808 38.487 0.053 0.000 1.241 503 N HN -0.284 nan 8.380 nan 0.000 0.485 504 S N 4.254 119.974 115.700 0.033 0.000 2.474 504 S HA 0.435 4.906 4.470 0.002 0.000 0.321 504 S C -1.713 172.903 174.600 0.027 0.000 1.080 504 S CA -1.843 56.377 58.200 0.034 0.000 1.106 504 S CB 1.081 64.310 63.200 0.049 0.000 0.984 504 S HN 0.447 nan 8.310 nan 0.000 0.464 505 P HA -0.044 nan 4.420 nan 0.000 0.216 505 P C 1.336 178.676 177.300 0.066 0.000 1.150 505 P CA 1.179 64.267 63.100 -0.021 0.000 0.837 505 P CB 0.097 31.675 31.700 -0.203 0.000 0.786 506 A N -0.544 122.362 122.820 0.143 0.000 1.908 506 A HA -0.173 4.148 4.320 0.002 0.000 0.218 506 A C 2.349 179.971 177.584 0.063 0.000 1.181 506 A CA 1.878 53.990 52.037 0.125 0.000 0.627 506 A CB -1.739 17.331 19.000 0.117 0.000 0.818 506 A HN 0.046 nan 8.150 nan 0.000 0.445 507 V N 0.064 120.008 119.914 0.050 0.000 2.343 507 V HA -0.256 3.865 4.120 0.002 0.000 0.247 507 V C 2.398 178.507 176.094 0.024 0.000 1.051 507 V CA 2.052 64.371 62.300 0.032 0.000 1.036 507 V CB -0.620 31.222 31.823 0.031 0.000 0.654 507 V HN 0.582 nan 8.190 nan 0.000 0.451 508 I N 0.197 120.780 120.570 0.022 0.000 2.315 508 I HA -0.159 4.012 4.170 0.002 0.000 0.248 508 I C 2.359 178.486 176.117 0.016 0.000 1.117 508 I CA 1.516 62.822 61.300 0.010 0.000 1.404 508 I CB -0.348 37.651 38.000 -0.002 0.000 1.071 508 I HN 0.289 nan 8.210 nan 0.000 0.419 509 A N -0.362 122.479 122.820 0.035 0.000 2.140 509 A HA 0.272 4.594 4.320 0.002 0.000 0.209 509 A C 1.424 179.047 177.584 0.065 0.000 1.181 509 A CA -0.097 51.975 52.037 0.058 0.000 0.824 509 A CB 0.088 19.133 19.000 0.075 0.000 0.879 509 A HN 0.284 nan 8.150 nan 0.000 0.480 510 L N -1.335 119.909 121.223 0.035 0.000 6.412 510 L HA -0.403 3.939 4.340 0.002 0.000 0.053 510 L C 2.173 179.024 176.870 -0.032 0.000 2.199 510 L CA 1.514 56.354 54.840 0.000 0.000 1.611 510 L CB -1.152 40.899 42.059 -0.013 0.000 2.801 510 L HN 0.599 nan 8.230 nan 0.000 1.044 511 E N 0.599 120.730 120.200 -0.115 0.000 2.209 511 E HA -0.217 4.134 4.350 0.002 0.000 0.196 511 E C 1.502 177.982 176.600 -0.199 0.000 0.993 511 E CA 2.548 58.829 56.400 -0.198 0.000 0.819 511 E CB -0.573 28.934 29.700 -0.322 0.000 0.745 511 E HN 0.860 nan 8.360 nan 0.000 0.477 512 H N 1.122 120.188 119.070 -0.007 0.000 2.547 512 H HA 0.164 4.721 4.556 0.002 0.000 0.274 512 H C 1.999 177.335 175.328 0.013 0.000 1.024 512 H CA 0.378 56.423 56.048 -0.004 0.000 1.155 512 H CB -0.017 29.737 29.762 -0.012 0.000 1.344 512 H HN 0.243 nan 8.280 nan 0.000 0.598 513 R N 0.153 120.713 120.500 0.100 0.000 2.200 513 R HA -0.172 4.170 4.340 0.002 0.000 0.234 513 R C 0.978 177.352 176.300 0.122 0.000 1.127 513 R CA 1.856 58.026 56.100 0.116 0.000 0.989 513 R CB -0.203 30.154 30.300 0.095 0.000 0.869 513 R HN 0.239 nan 8.270 nan 0.000 0.459 514 D N 0.946 121.389 120.400 0.072 0.000 2.264 514 D HA -0.112 4.529 4.640 0.002 0.000 0.208 514 D C 1.647 177.990 176.300 0.072 0.000 0.966 514 D CA 0.939 54.971 54.000 0.053 0.000 0.864 514 D CB 0.084 40.896 40.800 0.019 0.000 0.933 514 D HN 0.405 nan 8.370 nan 0.000 0.499 515 Q N -0.722 119.127 119.800 0.082 0.000 2.378 515 Q HA 0.047 4.388 4.340 0.002 0.000 0.205 515 Q C -0.009 176.024 176.000 0.055 0.000 0.954 515 Q CA 0.172 56.010 55.803 0.057 0.000 0.901 515 Q CB 0.665 29.430 28.738 0.044 0.000 0.981 515 Q HN 0.130 nan 8.270 nan 0.000 0.483 516 V N 2.046 122.017 119.914 0.094 0.000 2.439 516 V HA -0.019 4.102 4.120 0.002 0.000 0.271 516 V C 1.106 177.274 176.094 0.123 0.000 1.040 516 V CA 0.311 62.649 62.300 0.064 0.000 1.002 516 V CB 0.801 32.656 31.823 0.053 0.000 1.000 516 V HN 0.335 nan 8.190 nan 0.000 0.477 517 L N 4.353 125.591 121.223 0.024 0.000 2.341 517 L HA 0.353 4.695 4.340 0.002 0.000 0.214 517 L C 1.310 178.248 176.870 0.113 0.000 1.115 517 L CA 1.053 55.939 54.840 0.076 0.000 0.820 517 L CB -0.363 41.685 42.059 -0.019 0.000 0.944 517 L HN 0.917 nan 8.230 nan 0.000 0.452 518 G N -1.083 107.648 108.800 -0.115 0.000 2.366 518 G HA2 0.336 4.297 3.960 0.002 0.000 0.190 518 G HA3 0.336 4.297 3.960 0.002 0.000 0.190 518 G C -0.963 173.789 174.900 -0.247 0.000 1.299 518 G CA -0.330 44.609 45.100 -0.267 0.000 1.056 518 G HN 0.259 nan 8.290 nan 0.000 0.468 519 G N -1.062 107.704 108.800 -0.058 0.000 2.687 519 G HA2 0.714 4.675 3.960 0.002 0.000 0.291 519 G HA3 0.714 4.675 3.960 0.002 0.000 0.291 519 G C -1.796 173.171 174.900 0.111 0.000 1.420 519 G CA 0.480 45.567 45.100 -0.022 0.000 0.796 519 G HN 0.841 nan 8.290 nan 0.000 0.485 520 E N -0.829 119.414 120.200 0.072 0.000 2.311 520 E HA 0.545 4.896 4.350 0.002 0.000 0.281 520 E C -0.440 176.124 176.600 -0.059 0.000 0.905 520 E CA -0.802 55.638 56.400 0.066 0.000 0.778 520 E CB 1.807 31.598 29.700 0.151 0.000 1.240 520 E HN 0.852 nan 8.360 nan 0.000 0.410 521 A N 2.878 125.548 122.820 -0.250 0.000 2.409 521 A HA 0.642 4.963 4.320 0.002 0.000 0.267 521 A C -0.123 177.114 177.584 -0.578 0.000 1.127 521 A CA 0.211 51.859 52.037 -0.649 0.000 0.795 521 A CB 0.618 18.866 19.000 -1.252 0.000 1.061 521 A HN 0.540 nan 8.150 nan 0.000 0.502 522 A N 2.771 125.275 122.820 -0.525 0.000 2.249 522 A HA 0.553 4.874 4.320 0.002 0.000 0.314 522 A C -0.503 176.649 177.584 -0.720 0.000 1.290 522 A CA -0.421 51.208 52.037 -0.680 0.000 0.893 522 A CB 0.202 18.755 19.000 -0.745 0.000 1.165 522 A HN 1.277 nan 8.150 nan 0.000 0.530 523 L N 4.124 124.934 121.223 -0.688 0.000 2.353 523 L HA 0.510 4.851 4.340 0.002 0.000 0.269 523 L C -0.837 175.734 176.870 -0.498 0.000 1.085 523 L CA -0.721 53.864 54.840 -0.424 0.000 0.938 523 L CB -0.559 41.353 42.059 -0.244 0.000 1.312 523 L HN 0.704 nan 8.230 nan 0.000 0.429 524 W N 3.236 124.408 121.300 -0.213 0.000 2.170 524 W HA 0.284 4.946 4.660 0.003 0.000 0.336 524 W C 1.122 177.581 176.519 -0.099 0.000 1.283 524 W CA -0.397 56.825 57.345 -0.204 0.000 1.224 524 W CB 0.697 30.031 29.460 -0.210 0.000 1.132 524 W HN 0.449 nan 8.180 nan 0.000 0.571 525 S N 1.408 117.206 115.700 0.163 0.000 2.664 525 S HA -0.061 4.410 4.470 0.002 0.000 0.245 525 S C 1.347 175.928 174.600 -0.031 0.000 1.019 525 S CA -0.432 57.838 58.200 0.117 0.000 0.996 525 S CB -0.074 63.292 63.200 0.276 0.000 0.878 525 S HN 0.562 nan 8.310 nan 0.000 0.493 526 E N 1.671 121.772 120.200 -0.165 0.000 2.265 526 E HA -0.150 4.201 4.350 0.002 0.000 0.196 526 E C 0.423 176.773 176.600 -0.416 0.000 0.996 526 E CA 0.976 57.068 56.400 -0.514 0.000 0.832 526 E CB -0.201 28.823 29.700 -1.127 0.000 0.756 526 E HN 0.575 nan 8.360 nan 0.000 0.491 527 Q N 0.153 119.831 119.800 -0.203 0.000 2.144 527 Q HA 0.299 4.640 4.340 0.002 0.000 0.305 527 Q C -0.724 175.196 176.000 -0.134 0.000 0.876 527 Q CA -0.174 55.545 55.803 -0.141 0.000 1.130 527 Q CB 1.241 29.938 28.738 -0.068 0.000 1.267 527 Q HN 0.018 nan 8.270 nan 0.000 0.433 528 S N 0.939 116.588 115.700 -0.085 0.000 2.533 528 S HA 0.553 5.025 4.470 0.002 0.000 0.271 528 S C -1.874 172.639 174.600 -0.145 0.000 1.143 528 S CA -0.503 57.659 58.200 -0.063 0.000 0.891 528 S CB 1.468 64.703 63.200 0.058 0.000 1.105 528 S HN 0.374 nan 8.310 nan 0.000 0.468 529 D N 1.284 121.462 120.400 -0.369 0.000 3.057 529 D HA 0.341 4.982 4.640 0.002 0.000 0.328 529 D C 1.024 176.811 176.300 -0.855 0.000 1.317 529 D CA -0.124 53.339 54.000 -0.894 0.000 0.973 529 D CB -0.357 40.179 40.800 -0.439 0.000 1.424 529 D HN 0.376 nan 8.370 nan 0.000 0.569 530 T N -0.055 114.089 114.554 -0.684 0.000 2.680 530 T HA -0.152 4.199 4.350 0.002 0.000 0.268 530 T C 1.737 176.360 174.700 -0.128 0.000 1.033 530 T CA 2.472 64.411 62.100 -0.269 0.000 1.152 530 T CB -0.520 68.280 68.868 -0.114 0.000 0.859 530 T HN 0.420 nan 8.240 nan 0.000 0.452 531 S N 0.653 116.274 115.700 -0.131 0.000 2.453 531 S HA -0.040 4.431 4.470 0.002 0.000 0.231 531 S C 2.260 176.833 174.600 -0.046 0.000 1.005 531 S CA 1.338 59.498 58.200 -0.067 0.000 0.949 531 S CB -0.201 62.960 63.200 -0.064 0.000 0.774 531 S HN 0.851 nan 8.310 nan 0.000 0.510 532 T N -0.885 113.632 114.554 -0.062 0.000 3.044 532 T HA 0.284 4.635 4.350 0.002 0.000 0.260 532 T C 1.524 176.245 174.700 0.034 0.000 1.019 532 T CA -0.142 61.939 62.100 -0.030 0.000 0.921 532 T CB -0.233 68.585 68.868 -0.084 0.000 1.053 532 T HN 0.233 nan 8.240 nan 0.000 0.533 533 L N 1.772 123.041 121.223 0.077 0.000 2.046 533 L HA 0.017 4.358 4.340 0.002 0.000 0.208 533 L C 1.746 178.704 176.870 0.146 0.000 1.077 533 L CA 2.056 57.000 54.840 0.172 0.000 0.747 533 L CB -0.594 41.643 42.059 0.298 0.000 0.896 533 L HN -0.012 nan 8.230 nan 0.000 0.432 534 D N 0.255 120.755 120.400 0.167 0.000 2.097 534 D HA -0.130 4.511 4.640 0.002 0.000 0.195 534 D C 2.179 178.617 176.300 0.230 0.000 0.989 534 D CA 1.558 55.722 54.000 0.273 0.000 0.827 534 D CB -0.681 40.234 40.800 0.192 0.000 0.966 534 D HN 0.550 nan 8.370 nan 0.000 0.456 535 G N 0.736 109.615 108.800 0.131 0.000 2.418 535 G HA2 -0.249 3.713 3.960 0.002 0.000 0.217 535 G HA3 -0.249 3.713 3.960 0.002 0.000 0.217 535 G C 1.740 176.699 174.900 0.099 0.000 1.158 535 G CA 0.268 45.434 45.100 0.110 0.000 0.771 535 G HN 0.093 nan 8.290 nan 0.000 0.545 536 R N 0.048 120.596 120.500 0.080 0.000 2.091 536 R HA 0.059 4.401 4.340 0.002 0.000 0.238 536 R C 2.568 178.869 176.300 0.003 0.000 1.136 536 R CA 0.822 56.971 56.100 0.081 0.000 0.959 536 R CB -0.846 29.504 30.300 0.084 0.000 0.856 536 R HN 0.407 nan 8.270 nan 0.000 0.437 537 L N -2.078 119.049 121.223 -0.159 0.000 2.249 537 L HA 0.052 4.393 4.340 0.002 0.000 0.207 537 L C 0.170 176.598 176.870 -0.737 0.000 1.090 537 L CA 0.306 54.828 54.840 -0.532 0.000 0.802 537 L CB -0.014 41.398 42.059 -1.078 0.000 0.947 537 L HN 0.079 nan 8.230 nan 0.000 0.453 538 W N -0.308 121.036 121.300 0.074 0.000 2.702 538 W HA 0.354 5.016 4.660 0.003 0.000 0.331 538 W C -1.884 174.613 176.519 -0.036 0.000 1.049 538 W CA -1.546 55.802 57.345 0.005 0.000 1.230 538 W CB 0.731 30.174 29.460 -0.029 0.000 1.408 538 W HN -0.319 nan 8.180 nan 0.000 0.492 539 P HA 0.074 nan 4.420 nan 0.000 0.262 539 P C 1.017 178.374 177.300 0.095 0.000 1.304 539 P CA 0.324 63.498 63.100 0.125 0.000 0.859 539 P CB 0.385 32.005 31.700 -0.134 0.000 1.310 540 R N 0.666 121.185 120.500 0.032 0.000 2.117 540 R HA -0.093 4.248 4.340 0.002 0.000 0.243 540 R C 2.207 178.671 176.300 0.273 0.000 1.143 540 R CA 1.766 57.881 56.100 0.025 0.000 0.968 540 R CB -0.955 29.055 30.300 -0.484 0.000 0.863 540 R HN 0.149 nan 8.270 nan 0.000 0.444 541 A N 0.881 123.865 122.820 0.273 0.000 2.121 541 A HA -0.018 4.303 4.320 0.002 0.000 0.218 541 A C 2.256 180.055 177.584 0.358 0.000 1.154 541 A CA 1.331 53.513 52.037 0.240 0.000 0.679 541 A CB -0.352 18.458 19.000 -0.315 0.000 0.795 541 A HN 0.399 nan 8.150 nan 0.000 0.458 542 A N 0.053 123.123 122.820 0.417 0.000 1.933 542 A HA 0.172 4.493 4.320 0.002 0.000 0.218 542 A C 2.460 180.448 177.584 0.672 0.000 1.175 542 A CA 1.822 54.116 52.037 0.428 0.000 0.628 542 A CB -0.875 18.128 19.000 0.006 0.000 0.814 542 A HN 0.978 nan 8.150 nan 0.000 0.444 543 A N -0.398 122.789 122.820 0.611 0.000 1.902 543 A HA -0.056 4.265 4.320 0.002 0.000 0.217 543 A C 2.129 180.033 177.584 0.534 0.000 1.181 543 A CA 1.751 54.292 52.037 0.840 0.000 0.623 543 A CB -0.618 18.892 19.000 0.850 0.000 0.818 543 A HN 0.694 nan 8.150 nan 0.000 0.443 544 L N -0.227 121.243 121.223 0.412 0.000 2.046 544 L HA -0.050 4.292 4.340 0.002 0.000 0.208 544 L C 2.674 179.701 176.870 0.262 0.000 1.077 544 L CA 2.125 57.125 54.840 0.267 0.000 0.747 544 L CB -0.826 41.359 42.059 0.210 0.000 0.896 544 L HN 0.353 nan 8.230 nan 0.000 0.432 545 A N -0.619 122.413 122.820 0.353 0.000 1.892 545 A HA -0.322 3.999 4.320 0.002 0.000 0.218 545 A C 2.331 180.089 177.584 0.290 0.000 1.188 545 A CA 2.119 54.364 52.037 0.347 0.000 0.631 545 A CB -0.801 18.455 19.000 0.427 0.000 0.822 545 A HN 0.642 nan 8.150 nan 0.000 0.447 546 E N -0.813 119.550 120.200 0.272 0.000 2.046 546 E HA -0.229 4.122 4.350 0.002 0.000 0.190 546 E C 2.229 178.811 176.600 -0.030 0.000 0.982 546 E CA 1.248 57.627 56.400 -0.034 0.000 0.800 546 E CB -0.130 29.335 29.700 -0.392 0.000 0.756 546 E HN 0.397 nan 8.360 nan 0.000 0.449 547 R N 0.748 121.187 120.500 -0.102 0.000 2.113 547 R HA -0.144 4.197 4.340 0.002 0.000 0.244 547 R C 2.125 178.478 176.300 0.088 0.000 1.142 547 R CA 1.841 57.868 56.100 -0.121 0.000 0.953 547 R CB -0.726 29.497 30.300 -0.129 0.000 0.860 547 R HN 0.343 nan 8.270 nan 0.000 0.438 548 L N -1.389 119.940 121.223 0.175 0.000 2.209 548 L HA -0.056 4.286 4.340 0.002 0.000 0.207 548 L C 2.377 179.446 176.870 0.332 0.000 1.094 548 L CA 0.684 55.715 54.840 0.319 0.000 0.790 548 L CB -0.563 41.638 42.059 0.237 0.000 0.932 548 L HN 0.368 nan 8.230 nan 0.000 0.447 549 W N 0.986 122.327 121.300 0.068 0.000 2.453 549 W HA -0.056 4.605 4.660 0.002 0.000 0.289 549 W C 1.879 178.365 176.519 -0.055 0.000 1.215 549 W CA 1.631 58.977 57.345 0.000 0.000 1.297 549 W CB 0.292 29.727 29.460 -0.042 0.000 1.113 549 W HN 0.102 nan 8.180 nan 0.000 0.551 550 A N -0.555 122.340 122.820 0.126 0.000 2.211 550 A HA 0.132 4.453 4.320 0.002 0.000 0.208 550 A C 0.736 178.296 177.584 -0.041 0.000 1.250 550 A CA 0.163 52.205 52.037 0.009 0.000 0.935 550 A CB -0.266 18.750 19.000 0.027 0.000 0.982 550 A HN 0.125 nan 8.150 nan 0.000 0.490 551 E N -0.018 120.181 120.200 -0.003 0.000 2.228 551 E HA -0.143 4.209 4.350 0.002 0.000 0.213 551 E C -2.312 174.282 176.600 -0.009 0.000 1.282 551 E CA 0.751 57.158 56.400 0.011 0.000 0.707 551 E CB -1.564 28.141 29.700 0.009 0.000 1.150 551 E HN 0.477 nan 8.360 nan 0.000 0.362 552 P HA 0.089 nan 4.420 nan 0.000 0.271 552 P C 0.563 177.896 177.300 0.056 0.000 1.218 552 P CA 0.385 63.502 63.100 0.028 0.000 0.780 552 P CB 0.835 32.578 31.700 0.071 0.000 0.901 553 A N 1.644 124.498 122.820 0.057 0.000 2.072 553 A HA 0.046 4.367 4.320 0.002 0.000 0.216 553 A C 0.988 178.617 177.584 0.074 0.000 1.156 553 A CA 0.995 53.065 52.037 0.055 0.000 0.701 553 A CB -1.279 17.743 19.000 0.036 0.000 0.816 553 A HN 0.651 nan 8.150 nan 0.000 0.458 554 T N -1.970 112.643 114.554 0.099 0.000 2.813 554 T HA 0.493 4.845 4.350 0.002 0.000 0.297 554 T C 0.448 175.254 174.700 0.176 0.000 1.036 554 T CA -0.090 62.072 62.100 0.103 0.000 1.044 554 T CB 1.112 70.042 68.868 0.103 0.000 0.993 554 T HN 0.087 nan 8.240 nan 0.000 0.535 555 S N 0.089 115.849 115.700 0.101 0.000 2.690 555 S HA 0.348 4.819 4.470 0.002 0.000 0.285 555 S C 1.422 176.051 174.600 0.049 0.000 1.135 555 S CA -0.678 57.602 58.200 0.133 0.000 1.020 555 S CB 0.393 63.575 63.200 -0.029 0.000 1.159 555 S HN 0.995 nan 8.310 nan 0.000 0.534 556 W N 1.768 123.032 121.300 -0.060 0.000 2.363 556 W HA -0.143 4.518 4.660 0.002 0.000 0.296 556 W C 1.334 177.757 176.519 -0.161 0.000 1.212 556 W CA 1.313 58.434 57.345 -0.373 0.000 1.260 556 W CB -0.860 28.265 29.460 -0.557 0.000 1.131 556 W HN 0.679 nan 8.180 nan 0.000 0.530 557 Q N 0.701 119.976 119.800 -0.875 0.000 2.291 557 Q HA -0.169 4.172 4.340 0.002 0.000 0.206 557 Q C 1.133 176.927 176.000 -0.344 0.000 0.976 557 Q CA 1.510 56.844 55.803 -0.782 0.000 0.875 557 Q CB -0.936 27.176 28.738 -1.044 0.000 0.927 557 Q HN 0.326 nan 8.270 nan 0.000 0.450 558 D N 0.876 121.132 120.400 -0.241 0.000 2.347 558 D HA 0.087 4.728 4.640 0.002 0.000 0.215 558 D C 1.232 177.511 176.300 -0.035 0.000 0.976 558 D CA 1.007 54.926 54.000 -0.135 0.000 0.884 558 D CB 0.359 41.128 40.800 -0.052 0.000 0.915 558 D HN 0.411 nan 8.370 nan 0.000 0.526 559 A N 0.307 123.138 122.820 0.019 0.000 2.252 559 A HA 0.033 4.354 4.320 0.002 0.000 0.213 559 A C 1.874 179.662 177.584 0.340 0.000 1.188 559 A CA 0.002 52.142 52.037 0.172 0.000 0.863 559 A CB 0.139 19.136 19.000 -0.006 0.000 0.893 559 A HN 0.057 nan 8.150 nan 0.000 0.495 560 E N -0.051 120.357 120.200 0.348 0.000 2.068 560 E HA -0.278 4.073 4.350 0.002 0.000 0.207 560 E C 1.493 178.308 176.600 0.359 0.000 1.032 560 E CA 2.190 58.870 56.400 0.467 0.000 0.839 560 E CB -0.370 29.611 29.700 0.468 0.000 0.758 560 E HN 0.803 nan 8.360 nan 0.000 0.457 561 Y N -0.317 120.124 120.300 0.234 0.000 2.128 561 Y HA -0.190 4.362 4.550 0.002 0.000 0.284 561 Y C 2.806 178.832 175.900 0.210 0.000 1.154 561 Y CA 0.845 59.059 58.100 0.191 0.000 1.149 561 Y CB -0.165 38.371 38.460 0.126 0.000 0.976 561 Y HN 0.026 nan 8.280 nan 0.000 0.505 562 R N -0.521 120.220 120.500 0.402 0.000 2.115 562 R HA -0.174 4.168 4.340 0.002 0.000 0.230 562 R C 2.235 178.684 176.300 0.250 0.000 1.111 562 R CA 1.410 57.757 56.100 0.412 0.000 0.976 562 R CB -0.288 30.335 30.300 0.537 0.000 0.870 562 R HN 0.314 nan 8.270 nan 0.000 0.445 563 M N 0.979 120.609 119.600 0.050 0.000 2.117 563 M HA -0.104 4.377 4.480 0.002 0.000 0.262 563 M C 1.738 177.768 176.300 -0.450 0.000 1.065 563 M CA 1.683 56.608 55.300 -0.624 0.000 1.114 563 M CB -0.293 31.677 32.600 -1.050 0.000 1.361 563 M HN 0.077 nan 8.290 nan 0.000 0.408 564 L N -1.098 120.031 121.223 -0.157 0.000 2.131 564 L HA -0.252 4.089 4.340 0.002 0.000 0.210 564 L C 2.805 179.560 176.870 -0.193 0.000 1.092 564 L CA 1.578 56.351 54.840 -0.113 0.000 0.759 564 L CB -1.254 40.898 42.059 0.155 0.000 0.903 564 L HN 0.527 nan 8.230 nan 0.000 0.435 565 H N 0.109 119.153 119.070 -0.043 0.000 2.363 565 H HA -0.157 4.400 4.556 0.002 0.000 0.301 565 H C 2.266 177.492 175.328 -0.170 0.000 1.074 565 H CA 1.636 57.658 56.048 -0.042 0.000 1.354 565 H CB 0.236 30.094 29.762 0.159 0.000 1.397 565 H HN 0.210 nan 8.280 nan 0.000 0.516 566 I N 1.505 121.960 120.570 -0.191 0.000 2.286 566 I HA -0.218 3.954 4.170 0.002 0.000 0.248 566 I C 2.829 178.712 176.117 -0.391 0.000 1.115 566 I CA 0.948 62.054 61.300 -0.322 0.000 1.392 566 I CB -0.546 37.139 38.000 -0.524 0.000 1.065 566 I HN 0.116 nan 8.210 nan 0.000 0.418 567 R N 0.657 120.915 120.500 -0.403 0.000 2.083 567 R HA -0.193 4.149 4.340 0.002 0.000 0.237 567 R C 1.998 178.098 176.300 -0.335 0.000 1.137 567 R CA 1.757 57.658 56.100 -0.332 0.000 0.951 567 R CB -0.507 29.605 30.300 -0.312 0.000 0.851 567 R HN 0.376 nan 8.270 nan 0.000 0.434 568 E N 0.321 120.260 120.200 -0.434 0.000 2.153 568 E HA -0.201 4.150 4.350 0.002 0.000 0.194 568 E C 2.033 178.405 176.600 -0.379 0.000 0.988 568 E CA 0.900 57.042 56.400 -0.430 0.000 0.811 568 E CB -0.334 29.028 29.700 -0.565 0.000 0.746 568 E HN 0.345 nan 8.360 nan 0.000 0.466 569 R N 0.475 120.709 120.500 -0.442 0.000 2.075 569 R HA -0.064 4.277 4.340 0.002 0.000 0.232 569 R C 2.527 178.669 176.300 -0.264 0.000 1.126 569 R CA 0.840 56.739 56.100 -0.334 0.000 0.963 569 R CB -0.209 29.912 30.300 -0.297 0.000 0.858 569 R HN 0.106 nan 8.270 nan 0.000 0.435 570 L N -0.051 121.004 121.223 -0.280 0.000 2.042 570 L HA -0.181 4.160 4.340 0.002 0.000 0.210 570 L C 2.405 179.143 176.870 -0.220 0.000 1.076 570 L CA 1.006 55.678 54.840 -0.280 0.000 0.749 570 L CB -0.471 41.405 42.059 -0.305 0.000 0.893 570 L HN 0.047 nan 8.230 nan 0.000 0.432 571 V N -0.080 119.717 119.914 -0.196 0.000 2.332 571 V HA -0.294 3.827 4.120 0.002 0.000 0.248 571 V C 2.730 178.737 176.094 -0.145 0.000 1.055 571 V CA 1.962 64.171 62.300 -0.152 0.000 1.038 571 V CB -0.624 31.110 31.823 -0.148 0.000 0.651 571 V HN 0.432 nan 8.190 nan 0.000 0.450 572 R N 0.404 120.805 120.500 -0.165 0.000 2.127 572 R HA -0.118 4.224 4.340 0.002 0.000 0.238 572 R C 1.997 178.214 176.300 -0.139 0.000 1.134 572 R CA 1.854 57.866 56.100 -0.147 0.000 0.975 572 R CB -0.625 29.581 30.300 -0.156 0.000 0.865 572 R HN 0.505 nan 8.270 nan 0.000 0.447 573 M N -1.224 118.282 119.600 -0.156 0.000 2.557 573 M HA 0.126 4.608 4.480 0.002 0.000 0.259 573 M C 1.002 177.229 176.300 -0.122 0.000 1.086 573 M CA 1.270 56.482 55.300 -0.147 0.000 1.096 573 M CB 0.315 32.804 32.600 -0.185 0.000 1.424 573 M HN 0.499 nan 8.290 nan 0.000 0.488 574 G N 0.646 109.378 108.800 -0.114 0.000 2.144 574 G HA2 -0.167 3.794 3.960 0.002 0.000 0.218 574 G HA3 -0.167 3.794 3.960 0.002 0.000 0.218 574 G C 0.001 174.851 174.900 -0.083 0.000 0.988 574 G CA -0.626 44.422 45.100 -0.087 0.000 0.659 574 G HN 0.309 nan 8.290 nan 0.000 0.522 575 I N 1.441 121.943 120.570 -0.115 0.000 2.471 575 I HA 0.195 4.366 4.170 0.002 0.000 0.286 575 I C 0.573 176.662 176.117 -0.047 0.000 1.079 575 I CA -0.224 61.018 61.300 -0.097 0.000 1.398 575 I CB 1.086 38.963 38.000 -0.206 0.000 1.403 575 I HN 0.082 nan 8.210 nan 0.000 0.530 576 Q N 5.247 125.050 119.800 0.004 0.000 3.184 576 Q HA 0.323 4.664 4.340 0.002 0.000 0.288 576 Q C 0.351 176.380 176.000 0.049 0.000 1.412 576 Q CA -0.268 55.543 55.803 0.013 0.000 0.991 576 Q CB 0.015 28.765 28.738 0.019 0.000 1.688 576 Q HN 0.649 nan 8.270 nan 0.000 0.554 577 A N 1.491 124.332 122.820 0.034 0.000 2.445 577 A HA 0.117 4.438 4.320 0.002 0.000 0.242 577 A C 0.646 178.253 177.584 0.038 0.000 1.075 577 A CA -0.348 51.733 52.037 0.074 0.000 0.777 577 A CB 0.493 19.509 19.000 0.025 0.000 1.013 577 A HN 0.334 nan 8.150 nan 0.000 0.493 578 E N 0.630 120.866 120.200 0.060 0.000 2.459 578 E HA 0.048 4.400 4.350 0.002 0.000 0.264 578 E C 0.227 176.824 176.600 -0.005 0.000 1.055 578 E CA 0.388 56.809 56.400 0.035 0.000 0.957 578 E CB 0.674 30.414 29.700 0.067 0.000 0.952 578 E HN 0.557 nan 8.360 nan 0.000 0.448 579 S N 1.878 117.571 115.700 -0.011 0.000 2.480 579 S HA 0.210 4.681 4.470 0.002 0.000 0.286 579 S C 0.798 175.395 174.600 -0.005 0.000 1.180 579 S CA -0.708 57.477 58.200 -0.025 0.000 1.075 579 S CB 0.422 63.611 63.200 -0.019 0.000 0.996 579 S HN 0.324 nan 8.310 nan 0.000 0.487 580 L N 3.884 125.100 121.223 -0.011 0.000 2.286 580 L HA 0.450 4.792 4.340 0.002 0.000 0.203 580 L C 0.897 177.816 176.870 0.081 0.000 1.068 580 L CA 1.408 56.274 54.840 0.042 0.000 0.811 580 L CB -0.653 41.403 42.059 -0.004 0.000 0.989 580 L HN 0.715 nan 8.230 nan 0.000 0.467 581 Q N -1.750 118.092 119.800 0.070 0.000 2.534 581 Q HA 0.384 4.726 4.340 0.002 0.000 0.290 581 Q C -2.453 173.609 176.000 0.103 0.000 0.991 581 Q CA -1.806 54.065 55.803 0.114 0.000 0.783 581 Q CB 1.601 30.445 28.738 0.175 0.000 1.470 581 Q HN -0.148 nan 8.270 nan 0.000 0.406 582 P HA -0.061 nan 4.420 nan 0.000 0.266 582 P C 0.059 177.473 177.300 0.190 0.000 1.195 582 P CA 0.286 63.478 63.100 0.154 0.000 0.768 582 P CB 0.601 32.417 31.700 0.194 0.000 0.838 583 E N 1.533 121.827 120.200 0.157 0.000 2.160 583 E HA -0.219 4.132 4.350 0.002 0.000 0.195 583 E C 1.397 178.136 176.600 0.231 0.000 0.991 583 E CA 0.807 57.305 56.400 0.163 0.000 0.810 583 E CB -0.254 29.514 29.700 0.113 0.000 0.742 583 E HN 0.576 nan 8.360 nan 0.000 0.466 584 W N 0.474 121.821 121.300 0.078 0.000 2.325 584 W HA -0.317 4.344 4.660 0.002 0.000 0.299 584 W C 2.121 178.687 176.519 0.079 0.000 1.215 584 W CA 1.709 59.087 57.345 0.055 0.000 1.244 584 W CB -0.402 29.068 29.460 0.016 0.000 1.140 584 W HN 0.189 nan 8.180 nan 0.000 0.523 585 c N -1.399 117.399 118.600 0.329 0.000 2.440 585 c HA -0.187 4.384 4.570 0.002 0.000 0.278 585 c C 2.419 176.544 174.090 0.059 0.000 1.295 585 c CA 1.046 57.509 56.329 0.224 0.000 1.738 585 c CB -1.812 40.892 42.510 0.324 0.000 1.987 585 c HN 0.516 nan 8.230 nan 0.000 0.492 586 Y N 1.791 122.066 120.300 -0.041 0.000 2.242 586 Y HA -0.176 4.375 4.550 0.002 0.000 0.291 586 Y C 2.439 178.216 175.900 -0.204 0.000 1.137 586 Y CA 1.664 59.704 58.100 -0.100 0.000 1.181 586 Y CB -0.511 37.913 38.460 -0.062 0.000 0.989 586 Y HN 0.411 nan 8.280 nan 0.000 0.527 587 Q N -0.455 119.201 119.800 -0.240 0.000 2.432 587 Q HA 0.008 4.349 4.340 0.002 0.000 0.205 587 Q C -0.184 175.649 176.000 -0.279 0.000 0.945 587 Q CA 0.736 56.362 55.803 -0.295 0.000 0.924 587 Q CB 0.053 28.715 28.738 -0.127 0.000 1.016 587 Q HN 0.528 nan 8.270 nan 0.000 0.503 588 N N 0.901 119.315 118.700 -0.475 0.000 2.672 588 N HA 0.112 4.854 4.740 0.002 0.000 0.295 588 N C -1.584 173.807 175.510 -0.199 0.000 1.924 588 N CA -0.152 52.604 53.050 -0.491 0.000 0.851 588 N CB 0.952 38.629 38.487 -1.350 0.000 1.281 588 N HN 0.043 nan 8.380 nan 0.000 0.494 589 E N 0.108 120.161 120.200 -0.246 0.000 2.652 589 E HA 0.110 4.461 4.350 0.002 0.000 0.255 589 E C 1.104 177.650 176.600 -0.090 0.000 0.952 589 E CA 1.078 57.273 56.400 -0.342 0.000 0.947 589 E CB 0.315 29.556 29.700 -0.765 0.000 0.912 589 E HN 0.631 nan 8.360 nan 0.000 0.489 590 G N 2.589 111.436 108.800 0.078 0.000 2.254 590 G HA2 -0.337 3.624 3.960 0.002 0.000 0.225 590 G HA3 -0.337 3.624 3.960 0.002 0.000 0.225 590 G C 0.591 175.573 174.900 0.136 0.000 1.003 590 G CA 0.081 45.229 45.100 0.080 0.000 0.622 590 G HN 0.612 nan 8.290 nan 0.000 0.507 591 Y N 0.473 120.939 120.300 0.277 0.000 2.475 591 Y HA 0.277 4.829 4.550 0.002 0.000 0.289 591 Y C 1.850 178.015 175.900 0.442 0.000 1.121 591 Y CA 0.718 59.066 58.100 0.414 0.000 1.257 591 Y CB 0.406 39.140 38.460 0.456 0.000 1.026 591 Y HN 0.324 nan 8.280 nan 0.000 0.555 592 c N 2.006 120.930 118.600 0.539 0.000 2.203 592 c HA 0.504 5.076 4.570 0.002 0.000 0.325 592 c C -0.640 173.684 174.090 0.390 0.000 1.156 592 c CA -0.989 55.566 56.329 0.378 0.000 1.597 592 c CB -2.319 40.420 42.510 0.381 0.000 2.148 592 c HN 0.389 nan 8.230 nan 0.000 0.472 593 Y N 0.833 121.264 120.300 0.217 0.000 2.638 593 Y HA 0.861 5.412 4.550 0.002 0.000 0.335 593 Y C -0.551 175.440 175.900 0.151 0.000 1.155 593 Y CA -0.749 57.461 58.100 0.183 0.000 1.046 593 Y CB 1.036 39.575 38.460 0.132 0.000 1.303 593 Y HN 0.411 nan 8.280 nan 0.000 0.460 594 S N 0.000 115.885 115.700 0.308 0.000 2.498 594 S HA 0.000 4.471 4.470 0.002 0.000 0.327 594 S CA 0.000 58.323 58.200 0.204 0.000 1.107 594 S CB 0.000 63.267 63.200 0.112 0.000 0.593 594 S HN 0.000 nan 8.310 nan 0.000 0.517