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 3f3f_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQPFDSGHDD LVHDVVYDFY GRHVATCSSD QHIKVFKLDK DTSNWELSDS DATA SEQUENCE WRAHDSSIVA IDWASPEYGR IIASASYDKT VKLWEEDPDQ EECSGRRWNK DATA SEQUENCE LCTLNDSKGS LYSVKFAPAH LGLKLACLGN DGILRLYDAL EPSDLRSWTL DATA SEQUENCE TSEMKVLSIP PANHLQSDFC LSWCPSRFSP EKLAVSALEQ AIIYQRGKDG DATA SEQUENCE KLHVAAKLPG HKSLIRSISW APSIGRWYQL IATGCKDGRI RIFKITEKXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX NLQVELLSEH DATA SEQUENCE DDHNGEVWSV SWNLTGTILS SAGDDGKVRL WKATYSNEFK CMSVIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.350 176.300 0.084 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.675 32.600 0.126 0.000 1.302 2 Q N 1.813 121.676 119.800 0.104 0.000 2.282 2 Q HA 0.204 4.544 4.340 -0.000 0.000 0.276 2 Q C -2.267 173.819 176.000 0.144 0.000 1.198 2 Q CA -0.671 55.197 55.803 0.107 0.000 0.943 2 Q CB -0.684 28.122 28.738 0.113 0.000 1.275 2 Q HN 0.261 nan 8.270 nan 0.000 0.424 3 P HA 0.052 nan 4.420 nan 0.000 0.272 3 P C -0.669 176.684 177.300 0.088 0.000 1.243 3 P CA 0.051 63.132 63.100 -0.031 0.000 0.803 3 P CB 0.361 32.010 31.700 -0.086 0.000 0.974 4 F N -2.916 116.998 119.950 -0.061 0.000 2.686 4 F HA 0.494 5.021 4.527 -0.000 0.000 0.311 4 F C -1.063 174.685 175.800 -0.087 0.000 1.128 4 F CA -1.301 56.666 58.000 -0.054 0.000 0.946 4 F CB 0.837 39.815 39.000 -0.037 0.000 1.336 4 F HN 0.029 nan 8.300 nan 0.000 0.457 5 D N 1.323 121.857 120.400 0.222 0.000 2.304 5 D HA 0.182 4.822 4.640 -0.000 0.000 0.250 5 D C 0.901 177.322 176.300 0.201 0.000 1.107 5 D CA 0.383 54.450 54.000 0.110 0.000 0.885 5 D CB 2.021 42.876 40.800 0.091 0.000 1.192 5 D HN 0.750 nan 8.370 nan 0.000 0.436 6 S N 1.653 117.402 115.700 0.082 0.000 2.371 6 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 6 S C 1.575 176.252 174.600 0.127 0.000 1.029 6 S CA 0.778 59.075 58.200 0.163 0.000 0.978 6 S CB 0.104 63.390 63.200 0.144 0.000 0.833 6 S HN 0.787 nan 8.310 nan 0.000 0.466 7 G N 0.494 109.293 108.800 -0.001 0.000 2.168 7 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.197 7 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.197 7 G C -0.151 174.628 174.900 -0.201 0.000 0.997 7 G CA -0.101 44.947 45.100 -0.086 0.000 0.658 7 G HN 0.621 nan 8.290 nan 0.000 0.513 8 H N 0.739 119.782 119.070 -0.047 0.000 2.487 8 H HA 0.356 4.912 4.556 -0.000 0.000 0.333 8 H C 0.601 175.863 175.328 -0.110 0.000 1.114 8 H CA 0.119 56.100 56.048 -0.111 0.000 1.310 8 H CB 1.547 31.245 29.762 -0.106 0.000 1.462 8 H HN 0.143 nan 8.280 nan 0.000 0.516 9 D N 0.396 120.798 120.400 0.004 0.000 2.259 9 D HA -0.054 4.586 4.640 -0.000 0.000 0.216 9 D C 0.449 176.725 176.300 -0.040 0.000 0.961 9 D CA 0.888 54.869 54.000 -0.032 0.000 0.878 9 D CB 0.673 41.442 40.800 -0.052 0.000 1.009 9 D HN 0.492 nan 8.370 nan 0.000 0.490 10 D N 0.354 120.722 120.400 -0.053 0.000 2.387 10 D HA 0.217 4.857 4.640 -0.000 0.000 0.255 10 D C 0.027 176.232 176.300 -0.158 0.000 1.081 10 D CA -0.690 53.257 54.000 -0.088 0.000 0.994 10 D CB 1.759 42.516 40.800 -0.071 0.000 1.127 10 D HN -0.205 nan 8.370 nan 0.000 0.513 11 L N -0.336 120.761 121.223 -0.209 0.000 2.543 11 L HA 0.127 4.467 4.340 -0.000 0.000 0.285 11 L C -0.056 176.506 176.870 -0.514 0.000 1.236 11 L CA -0.246 54.396 54.840 -0.329 0.000 0.871 11 L CB -0.519 41.330 42.059 -0.349 0.000 1.121 11 L HN -0.056 nan 8.230 nan 0.000 0.501 12 V N 3.753 123.391 119.914 -0.460 0.000 2.465 12 V HA 0.201 4.321 4.120 -0.000 0.000 0.279 12 V C 1.061 176.862 176.094 -0.487 0.000 1.045 12 V CA -0.193 61.828 62.300 -0.466 0.000 0.938 12 V CB 0.688 32.339 31.823 -0.287 0.000 0.986 12 V HN 0.811 nan 8.190 nan 0.000 0.467 13 H N 1.788 120.717 119.070 -0.235 0.000 2.439 13 H HA 0.248 4.804 4.556 -0.000 0.000 0.299 13 H C -0.038 175.208 175.328 -0.135 0.000 1.033 13 H CA 0.506 56.441 56.048 -0.188 0.000 1.348 13 H CB 0.850 30.484 29.762 -0.213 0.000 1.449 13 H HN 0.616 nan 8.280 nan 0.000 0.544 14 D N -0.197 120.196 120.400 -0.012 0.000 2.756 14 D HA 0.380 5.020 4.640 -0.000 0.000 0.226 14 D C -1.188 175.092 176.300 -0.033 0.000 1.186 14 D CA -0.510 53.485 54.000 -0.009 0.000 0.845 14 D CB 2.876 43.684 40.800 0.013 0.000 1.610 14 D HN -0.230 nan 8.370 nan 0.000 0.465 15 V N 2.285 122.186 119.914 -0.022 0.000 2.638 15 V HA 0.677 4.797 4.120 -0.000 0.000 0.306 15 V C -0.518 175.575 176.094 -0.002 0.000 1.052 15 V CA -0.683 61.587 62.300 -0.051 0.000 0.885 15 V CB 1.917 33.654 31.823 -0.142 0.000 0.999 15 V HN 0.460 nan 8.190 nan 0.000 0.424 16 V N 4.099 124.048 119.914 0.057 0.000 2.841 16 V HA 0.522 4.642 4.120 -0.000 0.000 0.310 16 V C -1.340 174.874 176.094 0.200 0.000 1.090 16 V CA -0.868 61.550 62.300 0.196 0.000 0.930 16 V CB 2.432 34.475 31.823 0.366 0.000 1.014 16 V HN 0.734 nan 8.190 nan 0.000 0.425 17 Y N 2.546 122.976 120.300 0.216 0.000 2.335 17 Y HA 0.414 4.964 4.550 -0.000 0.000 0.323 17 Y C 0.741 176.457 175.900 -0.306 0.000 1.224 17 Y CA -0.486 57.645 58.100 0.050 0.000 1.241 17 Y CB 0.928 39.424 38.460 0.060 0.000 1.235 17 Y HN 0.856 nan 8.280 nan 0.000 0.492 18 D N 0.558 120.659 120.400 -0.498 0.000 2.398 18 D HA -0.081 4.559 4.640 -0.000 0.000 0.264 18 D C 0.998 177.204 176.300 -0.156 0.000 1.263 18 D CA -0.240 53.216 54.000 -0.907 0.000 1.037 18 D CB -0.045 40.109 40.800 -1.076 0.000 1.101 18 D HN 0.484 nan 8.370 nan 0.000 0.551 19 F N -0.508 119.326 119.950 -0.194 0.000 2.146 19 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 19 F C 1.675 177.305 175.800 -0.285 0.000 1.096 19 F CA 1.159 59.012 58.000 -0.245 0.000 1.275 19 F CB -0.282 38.463 39.000 -0.425 0.000 1.008 19 F HN 0.254 nan 8.300 nan 0.000 0.480 20 Y N 0.209 120.546 120.300 0.063 0.000 2.546 20 Y HA 0.246 4.796 4.550 -0.000 0.000 0.287 20 Y C 2.037 177.913 175.900 -0.040 0.000 1.158 20 Y CA 0.445 58.537 58.100 -0.014 0.000 1.307 20 Y CB -0.506 38.035 38.460 0.135 0.000 1.036 20 Y HN 0.217 nan 8.280 nan 0.000 0.532 21 G N 0.227 109.098 108.800 0.117 0.000 2.162 21 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 21 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 21 G C 1.267 176.355 174.900 0.313 0.000 0.976 21 G CA 0.331 45.512 45.100 0.135 0.000 0.655 21 G HN 0.352 nan 8.290 nan 0.000 0.533 22 R N -0.103 120.561 120.500 0.273 0.000 2.362 22 R HA 0.190 4.530 4.340 -0.000 0.000 0.227 22 R C 0.168 176.485 176.300 0.029 0.000 0.905 22 R CA 0.200 56.349 56.100 0.083 0.000 1.067 22 R CB 0.338 30.616 30.300 -0.036 0.000 1.078 22 R HN 0.602 nan 8.270 nan 0.000 0.516 23 H N -0.733 118.587 119.070 0.417 0.000 2.895 23 H HA 0.443 4.999 4.556 -0.000 0.000 0.373 23 H C -0.959 174.612 175.328 0.406 0.000 1.174 23 H CA -0.718 55.604 56.048 0.457 0.000 1.144 23 H CB 2.814 32.694 29.762 0.196 0.000 1.793 23 H HN -0.280 nan 8.280 nan 0.000 0.551 24 V N 0.937 121.235 119.914 0.640 0.000 2.888 24 V HA 0.569 4.689 4.120 -0.000 0.000 0.309 24 V C -0.583 175.857 176.094 0.577 0.000 1.114 24 V CA -0.803 61.707 62.300 0.350 0.000 0.940 24 V CB 1.939 33.642 31.823 -0.200 0.000 1.021 24 V HN 0.920 nan 8.190 nan 0.000 0.426 25 A N 2.711 125.841 122.820 0.517 0.000 2.331 25 A HA 0.887 5.207 4.320 -0.000 0.000 0.320 25 A C -0.214 177.429 177.584 0.099 0.000 1.138 25 A CA -0.454 51.717 52.037 0.222 0.000 0.790 25 A CB 1.326 20.284 19.000 -0.070 0.000 1.206 25 A HN 0.733 nan 8.150 nan 0.000 0.470 26 T N 1.331 115.925 114.554 0.066 0.000 2.863 26 T HA 0.592 4.942 4.350 -0.000 0.000 0.285 26 T C -0.452 174.231 174.700 -0.030 0.000 1.009 26 T CA -0.301 61.846 62.100 0.079 0.000 0.989 26 T CB 0.886 69.937 68.868 0.304 0.000 1.004 26 T HN 1.317 nan 8.240 nan 0.000 0.455 27 C N 1.622 120.838 119.300 -0.140 0.000 2.535 27 C HA 0.962 5.422 4.460 -0.000 0.000 0.319 27 C C 0.159 174.926 174.990 -0.372 0.000 1.171 27 C CA -0.832 58.036 59.018 -0.250 0.000 1.394 27 C CB 0.483 28.101 27.740 -0.204 0.000 1.990 27 C HN 0.984 nan 8.230 nan 0.000 0.466 28 S N 1.968 117.363 115.700 -0.509 0.000 2.851 28 S HA 0.617 5.087 4.470 -0.000 0.000 0.317 28 S C 0.533 175.024 174.600 -0.182 0.000 1.144 28 S CA -0.066 57.852 58.200 -0.471 0.000 0.862 28 S CB 1.232 63.937 63.200 -0.826 0.000 1.259 28 S HN 0.830 nan 8.310 nan 0.000 0.564 29 S N 0.838 116.453 115.700 -0.142 0.000 2.453 29 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 29 S C 0.943 175.534 174.600 -0.015 0.000 1.005 29 S CA 1.239 59.426 58.200 -0.023 0.000 0.949 29 S CB -0.803 62.402 63.200 0.008 0.000 0.774 29 S HN 0.902 nan 8.310 nan 0.000 0.510 30 D N 1.094 121.476 120.400 -0.030 0.000 2.348 30 D HA -0.046 4.594 4.640 -0.000 0.000 0.248 30 D C 0.115 176.530 176.300 0.192 0.000 1.142 30 D CA 0.070 54.095 54.000 0.042 0.000 0.904 30 D CB -0.922 39.867 40.800 -0.018 0.000 0.901 30 D HN 0.254 nan 8.370 nan 0.000 0.523 31 Q N -1.432 118.431 119.800 0.105 0.000 2.468 31 Q HA -0.253 4.087 4.340 -0.000 0.000 0.289 31 Q C -0.922 175.110 176.000 0.053 0.000 1.299 31 Q CA 0.805 56.661 55.803 0.089 0.000 0.838 31 Q CB -2.172 26.621 28.738 0.091 0.000 1.195 31 Q HN 0.630 nan 8.270 nan 0.000 0.456 32 H N -0.845 118.146 119.070 -0.132 0.000 2.747 32 H HA 0.705 5.261 4.556 -0.000 0.000 0.371 32 H C -0.405 174.710 175.328 -0.353 0.000 1.161 32 H CA -0.759 55.150 56.048 -0.231 0.000 1.167 32 H CB 1.252 30.971 29.762 -0.072 0.000 1.732 32 H HN 0.123 nan 8.280 nan 0.000 0.544 33 I N 2.252 122.394 120.570 -0.713 0.000 2.439 33 I HA 0.310 4.480 4.170 -0.000 0.000 0.285 33 I C -0.640 174.925 176.117 -0.920 0.000 1.021 33 I CA -0.586 60.152 61.300 -0.937 0.000 1.091 33 I CB 1.324 38.333 38.000 -1.652 0.000 1.242 33 I HN 0.272 nan 8.210 nan 0.000 0.439 34 K N 5.019 125.173 120.400 -0.410 0.000 2.203 34 K HA 0.750 5.070 4.320 -0.000 0.000 0.251 34 K C -1.174 175.283 176.600 -0.239 0.000 0.944 34 K CA -0.777 55.309 56.287 -0.335 0.000 0.829 34 K CB 2.964 35.310 32.500 -0.256 0.000 1.125 34 K HN 0.238 nan 8.250 nan 0.000 0.430 35 V N 3.914 123.687 119.914 -0.236 0.000 2.444 35 V HA 0.424 4.544 4.120 -0.000 0.000 0.294 35 V C -1.086 175.007 176.094 -0.002 0.000 1.022 35 V CA -0.811 61.511 62.300 0.038 0.000 0.850 35 V CB 0.727 32.638 31.823 0.147 0.000 0.992 35 V HN 0.555 nan 8.190 nan 0.000 0.426 36 F N 3.319 123.486 119.950 0.361 0.000 2.458 36 F HA 0.618 5.144 4.527 -0.000 0.000 0.330 36 F C 0.269 176.394 175.800 0.541 0.000 1.082 36 F CA -0.635 57.597 58.000 0.387 0.000 0.995 36 F CB 1.673 40.870 39.000 0.329 0.000 1.170 36 F HN 0.320 nan 8.300 nan 0.000 0.478 37 K N 2.596 123.313 120.400 0.527 0.000 2.207 37 K HA 0.576 4.896 4.320 -0.000 0.000 0.255 37 K C -1.622 174.934 176.600 -0.073 0.000 0.941 37 K CA -0.852 55.536 56.287 0.169 0.000 0.825 37 K CB 1.671 34.280 32.500 0.182 0.000 1.119 37 K HN 0.644 nan 8.250 nan 0.000 0.430 38 L N 4.433 125.365 121.223 -0.485 0.000 2.352 38 L HA 0.220 4.560 4.340 -0.000 0.000 0.272 38 L C -0.796 175.813 176.870 -0.435 0.000 1.109 38 L CA -0.085 54.275 54.840 -0.799 0.000 0.952 38 L CB 0.121 41.464 42.059 -1.193 0.000 1.314 38 L HN 0.695 nan 8.230 nan 0.000 0.427 39 D N 2.563 122.791 120.400 -0.287 0.000 2.586 39 D HA -0.089 4.551 4.640 -0.000 0.000 0.234 39 D C 1.076 177.273 176.300 -0.173 0.000 1.132 39 D CA 0.692 54.589 54.000 -0.172 0.000 0.860 39 D CB 0.948 41.680 40.800 -0.114 0.000 1.159 39 D HN 0.542 nan 8.370 nan 0.000 0.490 40 K N 2.655 122.978 120.400 -0.128 0.000 1.991 40 K HA -0.159 4.161 4.320 -0.000 0.000 0.212 40 K C 1.246 177.795 176.600 -0.085 0.000 1.049 40 K CA 1.577 57.800 56.287 -0.105 0.000 0.932 40 K CB -0.046 32.409 32.500 -0.074 0.000 0.717 40 K HN 0.550 nan 8.250 nan 0.000 0.441 41 D N 0.548 120.909 120.400 -0.066 0.000 2.106 41 D HA -0.119 4.520 4.640 -0.000 0.000 0.194 41 D C 1.067 177.336 176.300 -0.053 0.000 0.988 41 D CA 1.538 55.509 54.000 -0.049 0.000 0.845 41 D CB -0.829 39.949 40.800 -0.037 0.000 0.990 41 D HN 0.302 nan 8.370 nan 0.000 0.448 42 T N -0.667 113.853 114.554 -0.057 0.000 2.794 42 T HA 0.296 4.646 4.350 -0.000 0.000 0.304 42 T C 0.221 174.870 174.700 -0.086 0.000 0.973 42 T CA -0.657 61.411 62.100 -0.054 0.000 0.972 42 T CB 0.518 69.363 68.868 -0.039 0.000 0.952 42 T HN -0.197 nan 8.240 nan 0.000 0.509 43 S N 4.714 120.363 115.700 -0.086 0.000 3.597 43 S HA 0.025 4.495 4.470 -0.000 0.000 0.208 43 S C 0.131 174.646 174.600 -0.141 0.000 1.091 43 S CA -0.206 57.917 58.200 -0.129 0.000 1.103 43 S CB -1.105 62.045 63.200 -0.084 0.000 1.369 43 S HN 0.752 nan 8.310 nan 0.000 0.447 44 N N 0.150 118.752 118.700 -0.164 0.000 2.335 44 N HA 0.507 5.247 4.740 -0.000 0.000 0.304 44 N C -1.061 174.306 175.510 -0.238 0.000 1.135 44 N CA -0.667 52.310 53.050 -0.123 0.000 0.817 44 N CB 0.587 39.043 38.487 -0.052 0.000 1.294 44 N HN 0.340 nan 8.380 nan 0.000 0.497 45 W N 0.730 121.908 121.300 -0.203 0.000 2.351 45 W HA 0.376 5.036 4.660 -0.000 0.000 0.311 45 W C -0.055 176.273 176.519 -0.317 0.000 1.168 45 W CA -0.204 56.957 57.345 -0.307 0.000 1.200 45 W CB 0.771 29.847 29.460 -0.640 0.000 1.221 45 W HN 0.237 nan 8.180 nan 0.000 0.519 46 E N 3.114 123.412 120.200 0.163 0.000 2.263 46 E HA 0.184 4.534 4.350 -0.000 0.000 0.268 46 E C -1.248 175.496 176.600 0.240 0.000 0.884 46 E CA -1.481 55.016 56.400 0.162 0.000 0.766 46 E CB 2.235 31.968 29.700 0.055 0.000 1.196 46 E HN 0.193 nan 8.360 nan 0.000 0.416 47 L N 2.638 123.952 121.223 0.151 0.000 2.667 47 L HA -0.078 4.262 4.340 -0.000 0.000 0.278 47 L C 1.053 177.860 176.870 -0.106 0.000 1.217 47 L CA 1.075 55.736 54.840 -0.298 0.000 0.935 47 L CB 0.748 42.634 42.059 -0.287 0.000 1.193 47 L HN 0.659 nan 8.230 nan 0.000 0.493 48 S N 2.599 118.251 115.700 -0.079 0.000 2.441 48 S HA 0.115 4.585 4.470 -0.000 0.000 0.224 48 S C 0.144 174.811 174.600 0.112 0.000 1.043 48 S CA 0.663 58.927 58.200 0.106 0.000 0.948 48 S CB 0.008 63.378 63.200 0.283 0.000 0.810 48 S HN 0.883 nan 8.310 nan 0.000 0.504 49 D N -0.695 119.747 120.400 0.071 0.000 2.722 49 D HA 0.436 5.076 4.640 -0.000 0.000 0.231 49 D C -1.739 174.633 176.300 0.121 0.000 1.218 49 D CA -0.204 53.892 54.000 0.160 0.000 0.753 49 D CB 1.757 42.766 40.800 0.348 0.000 1.471 49 D HN 0.118 nan 8.370 nan 0.000 0.455 50 S N 1.798 117.588 115.700 0.151 0.000 2.570 50 S HA 0.931 5.401 4.470 -0.000 0.000 0.286 50 S C -1.835 172.929 174.600 0.274 0.000 1.099 50 S CA -0.560 57.680 58.200 0.067 0.000 0.913 50 S CB 0.728 63.915 63.200 -0.021 0.000 1.085 50 S HN 0.544 nan 8.310 nan 0.000 0.480 51 W N 3.003 124.234 121.300 -0.115 0.000 3.298 51 W HA 0.505 5.165 4.660 0.000 0.000 0.302 51 W C -1.584 174.640 176.519 -0.491 0.000 1.255 51 W CA -0.841 56.371 57.345 -0.221 0.000 1.196 51 W CB 0.488 29.817 29.460 -0.220 0.000 1.364 51 W HN 0.763 nan 8.180 nan 0.000 0.566 52 R N 2.210 122.424 120.500 -0.477 0.000 2.298 52 R HA 0.572 4.912 4.340 -0.000 0.000 0.310 52 R C 0.147 176.299 176.300 -0.248 0.000 1.068 52 R CA 0.849 56.524 56.100 -0.708 0.000 0.957 52 R CB 1.332 31.366 30.300 -0.443 0.000 1.003 52 R HN 0.920 nan 8.270 nan 0.000 0.454 53 A N 4.496 127.138 122.820 -0.296 0.000 2.226 53 A HA 0.224 4.544 4.320 -0.000 0.000 0.207 53 A C -0.128 177.388 177.584 -0.114 0.000 1.293 53 A CA 0.018 52.001 52.037 -0.090 0.000 0.968 53 A CB 0.423 19.175 19.000 -0.412 0.000 1.044 53 A HN 0.725 nan 8.150 nan 0.000 0.493 54 H N -1.033 118.053 119.070 0.027 0.000 2.946 54 H HA 0.248 4.804 4.556 -0.000 0.000 0.365 54 H C -0.637 174.701 175.328 0.017 0.000 1.197 54 H CA -0.548 55.524 56.048 0.040 0.000 1.131 54 H CB 1.719 31.485 29.762 0.006 0.000 1.849 54 H HN 0.133 nan 8.280 nan 0.000 0.555 55 D N 0.021 120.521 120.400 0.166 0.000 2.347 55 D HA 0.001 4.641 4.640 -0.000 0.000 0.213 55 D C 0.669 177.022 176.300 0.089 0.000 0.985 55 D CA 0.787 54.846 54.000 0.098 0.000 0.879 55 D CB 0.944 41.791 40.800 0.078 0.000 0.919 55 D HN 0.156 nan 8.370 nan 0.000 0.526 56 S N -1.126 114.632 115.700 0.098 0.000 2.811 56 S HA 0.298 4.768 4.470 -0.000 0.000 0.311 56 S C -0.647 173.962 174.600 0.014 0.000 1.152 56 S CA -0.541 57.698 58.200 0.065 0.000 0.864 56 S CB 1.796 65.042 63.200 0.077 0.000 1.226 56 S HN -0.083 nan 8.310 nan 0.000 0.541 57 S N 1.198 116.894 115.700 -0.006 0.000 2.546 57 S HA 0.248 4.718 4.470 -0.000 0.000 0.290 57 S C -0.209 174.189 174.600 -0.337 0.000 1.262 57 S CA -0.232 57.899 58.200 -0.116 0.000 1.083 57 S CB -0.999 62.157 63.200 -0.073 0.000 0.859 57 S HN 0.427 nan 8.310 nan 0.000 0.495 58 I N 6.542 126.954 120.570 -0.263 0.000 2.337 58 I HA 0.130 4.300 4.170 -0.000 0.000 0.291 58 I C 0.917 176.799 176.117 -0.391 0.000 1.046 58 I CA -0.442 60.651 61.300 -0.345 0.000 1.324 58 I CB 1.200 39.074 38.000 -0.209 0.000 1.409 58 I HN 0.476 nan 8.210 nan 0.000 0.494 59 V N 5.763 125.329 119.914 -0.580 0.000 2.672 59 V HA 0.187 4.307 4.120 -0.000 0.000 0.242 59 V C 0.977 176.899 176.094 -0.287 0.000 1.059 59 V CA 0.846 62.771 62.300 -0.625 0.000 1.081 59 V CB 0.209 31.494 31.823 -0.897 0.000 0.752 59 V HN 0.815 nan 8.190 nan 0.000 0.472 60 A N -0.513 122.173 122.820 -0.224 0.000 2.350 60 A HA 0.853 5.173 4.320 -0.000 0.000 0.318 60 A C -0.908 176.627 177.584 -0.082 0.000 1.132 60 A CA -0.463 51.515 52.037 -0.099 0.000 0.811 60 A CB 2.063 21.031 19.000 -0.054 0.000 1.313 60 A HN 0.189 nan 8.150 nan 0.000 0.454 61 I N -0.655 119.902 120.570 -0.022 0.000 3.149 61 I HA 0.534 4.704 4.170 -0.000 0.000 0.310 61 I C -2.191 173.972 176.117 0.076 0.000 1.343 61 I CA -0.273 61.017 61.300 -0.017 0.000 0.955 61 I CB 2.645 40.606 38.000 -0.065 0.000 1.309 61 I HN 0.825 nan 8.210 nan 0.000 0.478 62 D N 2.029 122.494 120.400 0.109 0.000 2.751 62 D HA 0.316 4.956 4.640 -0.000 0.000 0.236 62 D C -2.147 174.444 176.300 0.486 0.000 1.196 62 D CA -0.173 54.024 54.000 0.328 0.000 0.741 62 D CB 1.113 42.099 40.800 0.310 0.000 1.474 62 D HN 0.246 nan 8.370 nan 0.000 0.452 63 W N 2.070 123.637 121.300 0.445 0.000 2.512 63 W HA 0.791 5.451 4.660 -0.000 0.000 0.335 63 W C 0.533 177.172 176.519 0.202 0.000 1.088 63 W CA -0.619 56.952 57.345 0.376 0.000 1.236 63 W CB 1.268 30.907 29.460 0.299 0.000 1.307 63 W HN 0.460 nan 8.180 nan 0.000 0.567 64 A N 1.426 124.238 122.820 -0.014 0.000 2.252 64 A HA 0.557 4.877 4.320 -0.000 0.000 0.305 64 A C 0.156 177.724 177.584 -0.025 0.000 1.097 64 A CA -0.561 51.125 52.037 -0.585 0.000 0.849 64 A CB 0.624 19.041 19.000 -0.972 0.000 1.142 64 A HN 0.525 nan 8.150 nan 0.000 0.499 65 S N 0.174 115.866 115.700 -0.013 0.000 2.560 65 S HA 0.185 4.655 4.470 -0.000 0.000 0.284 65 S C -1.544 172.988 174.600 -0.114 0.000 1.327 65 S CA -0.776 57.374 58.200 -0.083 0.000 1.055 65 S CB 0.226 63.306 63.200 -0.199 0.000 0.868 65 S HN 0.409 nan 8.310 nan 0.000 0.506 66 P HA -0.109 nan 4.420 nan 0.000 0.223 66 P C 0.701 177.916 177.300 -0.142 0.000 1.144 66 P CA 0.982 64.034 63.100 -0.081 0.000 0.783 66 P CB -0.092 31.552 31.700 -0.093 0.000 0.771 67 E N -1.920 118.073 120.200 -0.346 0.000 2.485 67 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 67 E C 0.137 176.489 176.600 -0.412 0.000 1.098 67 E CA 0.515 56.672 56.400 -0.405 0.000 0.878 67 E CB -0.446 28.928 29.700 -0.544 0.000 0.939 67 E HN 0.307 nan 8.360 nan 0.000 0.503 68 Y N 0.042 120.312 120.300 -0.049 0.000 2.563 68 Y HA 0.381 4.931 4.550 -0.000 0.000 0.250 68 Y C 1.003 176.906 175.900 0.004 0.000 1.126 68 Y CA -0.014 58.068 58.100 -0.031 0.000 1.231 68 Y CB 1.497 39.928 38.460 -0.048 0.000 1.288 68 Y HN 0.252 nan 8.280 nan 0.000 0.537 69 G N 0.800 109.682 108.800 0.136 0.000 2.466 69 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.316 69 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.316 69 G C -1.012 173.986 174.900 0.163 0.000 1.270 69 G CA -1.248 43.921 45.100 0.115 0.000 0.982 69 G HN -0.053 nan 8.290 nan 0.000 0.506 70 R N 0.257 120.844 120.500 0.144 0.000 2.287 70 R HA 0.520 4.860 4.340 -0.000 0.000 0.327 70 R C -0.177 176.318 176.300 0.325 0.000 1.109 70 R CA -0.137 56.113 56.100 0.249 0.000 1.013 70 R CB -0.315 30.014 30.300 0.047 0.000 1.126 70 R HN 0.466 nan 8.270 nan 0.000 0.503 71 I N 4.173 125.004 120.570 0.435 0.000 2.498 71 I HA 0.474 4.644 4.170 -0.000 0.000 0.290 71 I C 0.009 176.377 176.117 0.418 0.000 1.032 71 I CA -0.716 60.847 61.300 0.439 0.000 1.073 71 I CB 2.189 40.350 38.000 0.269 0.000 1.251 71 I HN 0.248 nan 8.210 nan 0.000 0.426 72 I N 4.321 125.139 120.570 0.413 0.000 2.740 72 I HA 0.766 4.936 4.170 -0.000 0.000 0.303 72 I C -0.241 176.116 176.117 0.401 0.000 1.044 72 I CA -0.685 60.717 61.300 0.171 0.000 1.064 72 I CB 2.235 40.012 38.000 -0.371 0.000 1.249 72 I HN 0.623 nan 8.210 nan 0.000 0.433 73 A N 3.273 126.255 122.820 0.270 0.000 2.386 73 A HA 0.858 5.178 4.320 -0.000 0.000 0.311 73 A C -0.768 176.856 177.584 0.067 0.000 1.068 73 A CA -0.476 51.613 52.037 0.088 0.000 0.743 73 A CB 1.585 20.382 19.000 -0.338 0.000 1.258 73 A HN 0.682 nan 8.150 nan 0.000 0.429 74 S N 0.274 116.058 115.700 0.141 0.000 2.548 74 S HA 0.870 5.340 4.470 -0.000 0.000 0.286 74 S C -0.475 174.129 174.600 0.006 0.000 1.098 74 S CA -0.184 58.081 58.200 0.107 0.000 0.930 74 S CB 1.810 65.175 63.200 0.275 0.000 1.070 74 S HN 2.005 nan 8.310 nan 0.000 0.480 75 A N 1.211 123.940 122.820 -0.151 0.000 2.343 75 A HA 0.893 5.213 4.320 -0.000 0.000 0.316 75 A C -0.183 177.137 177.584 -0.440 0.000 1.104 75 A CA -0.704 51.187 52.037 -0.244 0.000 0.768 75 A CB 1.691 20.595 19.000 -0.160 0.000 1.213 75 A HN 0.924 nan 8.150 nan 0.000 0.456 76 S N 0.312 115.691 115.700 -0.535 0.000 2.667 76 S HA 0.563 5.033 4.470 -0.000 0.000 0.292 76 S C 0.086 174.519 174.600 -0.278 0.000 1.126 76 S CA -0.435 57.427 58.200 -0.564 0.000 0.881 76 S CB 0.769 63.476 63.200 -0.821 0.000 1.132 76 S HN 0.601 nan 8.310 nan 0.000 0.492 77 Y N 0.484 120.618 120.300 -0.276 0.000 2.616 77 Y HA -0.036 4.514 4.550 -0.000 0.000 0.296 77 Y C 1.464 177.290 175.900 -0.124 0.000 1.154 77 Y CA 0.334 58.306 58.100 -0.213 0.000 1.325 77 Y CB 0.187 38.526 38.460 -0.202 0.000 1.007 77 Y HN 0.659 nan 8.280 nan 0.000 0.542 78 D N 0.097 120.519 120.400 0.037 0.000 2.344 78 D HA -0.044 4.596 4.640 -0.000 0.000 0.242 78 D C 0.265 176.584 176.300 0.032 0.000 1.159 78 D CA 0.077 54.105 54.000 0.047 0.000 0.859 78 D CB -0.536 40.314 40.800 0.083 0.000 0.925 78 D HN 0.201 nan 8.370 nan 0.000 0.510 79 K N -1.315 119.094 120.400 0.016 0.000 3.274 79 K HA -0.170 4.150 4.320 -0.000 0.000 0.305 79 K C -0.250 176.350 176.600 -0.000 0.000 1.225 79 K CA 1.386 57.678 56.287 0.008 0.000 0.904 79 K CB -2.353 30.154 32.500 0.013 0.000 1.227 79 K HN 0.547 nan 8.250 nan 0.000 0.453 80 T N -2.082 112.469 114.554 -0.004 0.000 2.926 80 T HA 0.692 5.041 4.350 -0.000 0.000 0.289 80 T C -0.237 174.459 174.700 -0.006 0.000 1.054 80 T CA -0.945 61.164 62.100 0.014 0.000 1.015 80 T CB 2.728 71.653 68.868 0.095 0.000 1.167 80 T HN -0.091 nan 8.240 nan 0.000 0.526 81 V N 1.307 121.201 119.914 -0.033 0.000 2.577 81 V HA 0.518 4.638 4.120 -0.000 0.000 0.303 81 V C -0.544 175.478 176.094 -0.120 0.000 1.042 81 V CA -0.812 61.441 62.300 -0.079 0.000 0.872 81 V CB 1.830 33.535 31.823 -0.197 0.000 0.998 81 V HN 0.789 nan 8.190 nan 0.000 0.423 82 K N 4.802 125.186 120.400 -0.027 0.000 2.259 82 K HA 0.783 5.103 4.320 -0.000 0.000 0.249 82 K C -1.457 174.885 176.600 -0.429 0.000 0.942 82 K CA -0.764 55.336 56.287 -0.311 0.000 0.816 82 K CB 2.656 34.930 32.500 -0.377 0.000 1.155 82 K HN 0.437 nan 8.250 nan 0.000 0.428 83 L N 1.890 122.673 121.223 -0.734 0.000 2.346 83 L HA 0.574 4.914 4.340 -0.000 0.000 0.276 83 L C -1.372 175.123 176.870 -0.625 0.000 1.006 83 L CA -0.823 53.720 54.840 -0.496 0.000 0.817 83 L CB 1.025 42.792 42.059 -0.487 0.000 1.272 83 L HN 0.556 nan 8.230 nan 0.000 0.421 84 W N 1.053 122.432 121.300 0.131 0.000 2.950 84 W HA 0.638 5.298 4.660 -0.000 0.000 0.340 84 W C -0.540 176.179 176.519 0.333 0.000 1.139 84 W CA -0.577 56.900 57.345 0.220 0.000 1.188 84 W CB 1.398 31.047 29.460 0.315 0.000 1.426 84 W HN 0.307 nan 8.180 nan 0.000 0.531 85 E N 1.456 121.898 120.200 0.404 0.000 2.246 85 E HA 0.217 4.567 4.350 -0.000 0.000 0.266 85 E C -1.040 175.396 176.600 -0.272 0.000 0.880 85 E CA -0.706 55.773 56.400 0.131 0.000 0.762 85 E CB 1.699 31.434 29.700 0.059 0.000 1.180 85 E HN 0.545 nan 8.360 nan 0.000 0.416 86 E N 3.187 122.847 120.200 -0.900 0.000 2.376 86 E HA -0.020 4.330 4.350 -0.000 0.000 0.266 86 E C -0.995 175.242 176.600 -0.605 0.000 1.009 86 E CA -0.099 55.495 56.400 -1.342 0.000 0.902 86 E CB 0.687 29.377 29.700 -1.684 0.000 0.972 86 E HN 0.379 nan 8.360 nan 0.000 0.439 87 D N 6.340 126.445 120.400 -0.492 0.000 2.473 87 D HA 0.164 4.804 4.640 -0.000 0.000 0.226 87 D C -1.681 174.478 176.300 -0.235 0.000 1.089 87 D CA -2.309 51.527 54.000 -0.274 0.000 0.883 87 D CB 1.248 41.928 40.800 -0.199 0.000 1.029 87 D HN 0.249 nan 8.370 nan 0.000 0.517 88 P HA -0.117 nan 4.420 nan 0.000 0.224 88 P C -0.236 177.011 177.300 -0.089 0.000 1.142 88 P CA 0.743 63.766 63.100 -0.129 0.000 0.778 88 P CB 0.355 31.996 31.700 -0.098 0.000 0.764 89 D N 0.132 120.479 120.400 -0.090 0.000 2.538 89 D HA 0.105 4.745 4.640 -0.000 0.000 0.234 89 D C 0.492 176.756 176.300 -0.061 0.000 1.191 89 D CA 0.415 54.376 54.000 -0.064 0.000 0.828 89 D CB 0.317 41.082 40.800 -0.058 0.000 0.981 89 D HN 0.288 nan 8.370 nan 0.000 0.490 90 Q N 0.343 120.102 119.800 -0.068 0.000 2.389 90 Q HA 0.266 4.606 4.340 -0.000 0.000 0.277 90 Q C -0.097 175.882 176.000 -0.035 0.000 1.082 90 Q CA -0.514 55.256 55.803 -0.055 0.000 0.810 90 Q CB 2.471 31.162 28.738 -0.078 0.000 1.374 90 Q HN 0.149 nan 8.270 nan 0.000 0.422 91 E N 1.352 121.542 120.200 -0.017 0.000 2.398 91 E HA 0.062 4.412 4.350 -0.000 0.000 0.263 91 E C -0.466 176.142 176.600 0.014 0.000 1.046 91 E CA 0.042 56.442 56.400 -0.000 0.000 0.908 91 E CB 0.807 30.509 29.700 0.004 0.000 0.963 91 E HN 0.305 nan 8.360 nan 0.000 0.431 92 E N 0.435 120.652 120.200 0.030 0.000 2.383 92 E HA 0.020 4.370 4.350 -0.000 0.000 0.264 92 E C -0.028 176.602 176.600 0.049 0.000 1.050 92 E CA -0.304 56.130 56.400 0.056 0.000 0.896 92 E CB 0.636 30.377 29.700 0.069 0.000 0.982 92 E HN 0.652 nan 8.360 nan 0.000 0.424 93 C N 1.463 120.802 119.300 0.064 0.000 4.933 93 C HA -0.203 4.257 4.460 -0.000 0.000 0.249 93 C C 2.116 177.138 174.990 0.053 0.000 1.406 93 C CA 0.917 59.966 59.018 0.051 0.000 1.505 93 C CB -2.797 24.961 27.740 0.030 0.000 1.870 93 C HN 0.916 nan 8.230 nan 0.000 0.651 94 S N 0.399 116.128 115.700 0.048 0.000 2.515 94 S HA 0.321 4.791 4.470 -0.000 0.000 0.231 94 S C 1.807 176.435 174.600 0.046 0.000 0.987 94 S CA 1.817 60.038 58.200 0.035 0.000 0.936 94 S CB -0.168 63.041 63.200 0.014 0.000 0.766 94 S HN 2.345 nan 8.310 nan 0.000 0.528 95 G N 1.644 110.491 108.800 0.079 0.000 2.212 95 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.266 95 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.266 95 G C 0.423 175.340 174.900 0.028 0.000 0.978 95 G CA 0.356 45.521 45.100 0.109 0.000 0.632 95 G HN 0.667 nan 8.290 nan 0.000 0.537 96 R N -0.135 120.354 120.500 -0.018 0.000 2.782 96 R HA 0.498 4.838 4.340 -0.000 0.000 0.293 96 R C 1.181 177.416 176.300 -0.109 0.000 1.333 96 R CA -0.294 55.758 56.100 -0.081 0.000 1.479 96 R CB 0.027 30.299 30.300 -0.046 0.000 1.306 96 R HN 0.301 nan 8.270 nan 0.000 0.654 97 R N -0.161 120.259 120.500 -0.132 0.000 2.307 97 R HA 0.163 4.503 4.340 -0.000 0.000 0.200 97 R C -0.833 175.225 176.300 -0.403 0.000 0.893 97 R CA 0.251 56.245 56.100 -0.176 0.000 1.042 97 R CB 0.531 30.810 30.300 -0.035 0.000 1.059 97 R HN 0.145 nan 8.270 nan 0.000 0.530 98 W N 1.150 122.099 121.300 -0.584 0.000 2.475 98 W HA 0.400 5.060 4.660 0.000 0.000 0.320 98 W C -1.185 175.114 176.519 -0.367 0.000 1.022 98 W CA -0.806 56.180 57.345 -0.598 0.000 1.240 98 W CB 1.231 29.961 29.460 -1.216 0.000 1.328 98 W HN -0.079 nan 8.180 nan 0.000 0.439 99 N N 2.923 121.640 118.700 0.028 0.000 2.455 99 N HA 0.150 4.890 4.740 -0.000 0.000 0.280 99 N C -0.193 175.398 175.510 0.136 0.000 1.055 99 N CA -0.764 52.327 53.050 0.067 0.000 0.961 99 N CB 1.053 39.529 38.487 -0.019 0.000 1.121 99 N HN 0.255 nan 8.380 nan 0.000 0.476 100 K N 2.559 122.977 120.400 0.029 0.000 2.451 100 K HA 0.037 4.357 4.320 -0.000 0.000 0.280 100 K C 0.032 176.466 176.600 -0.277 0.000 1.020 100 K CA 0.169 56.188 56.287 -0.447 0.000 1.008 100 K CB 0.355 32.489 32.500 -0.609 0.000 0.917 100 K HN 0.621 nan 8.250 nan 0.000 0.478 101 L N 3.547 124.585 121.223 -0.308 0.000 2.590 101 L HA 0.169 4.509 4.340 -0.000 0.000 0.227 101 L C 0.585 177.358 176.870 -0.163 0.000 1.099 101 L CA -0.326 54.427 54.840 -0.144 0.000 0.872 101 L CB 0.664 42.706 42.059 -0.030 0.000 1.088 101 L HN 0.780 nan 8.230 nan 0.000 0.479 102 C N -1.787 117.325 119.300 -0.314 0.000 2.959 102 C HA 0.452 4.912 4.460 -0.000 0.000 0.327 102 C C -1.240 173.530 174.990 -0.367 0.000 1.315 102 C CA -0.462 58.394 59.018 -0.269 0.000 1.216 102 C CB 1.362 28.979 27.740 -0.205 0.000 1.343 102 C HN 0.141 nan 8.230 nan 0.000 0.454 103 T N 2.963 117.351 114.554 -0.277 0.000 2.952 103 T HA 0.605 4.955 4.350 -0.000 0.000 0.305 103 T C -1.272 173.290 174.700 -0.230 0.000 1.064 103 T CA -0.361 61.584 62.100 -0.258 0.000 1.008 103 T CB 1.230 69.987 68.868 -0.185 0.000 1.078 103 T HN 0.653 nan 8.240 nan 0.000 0.459 104 L N 4.226 125.293 121.223 -0.261 0.000 2.294 104 L HA 0.478 4.818 4.340 -0.000 0.000 0.283 104 L C 0.906 177.704 176.870 -0.120 0.000 1.015 104 L CA -0.854 53.824 54.840 -0.271 0.000 0.831 104 L CB 0.862 42.571 42.059 -0.583 0.000 1.217 104 L HN 0.685 nan 8.230 nan 0.000 0.420 105 N N 0.481 119.151 118.700 -0.051 0.000 2.236 105 N HA -0.044 4.696 4.740 -0.000 0.000 0.196 105 N C 0.376 175.899 175.510 0.021 0.000 1.114 105 N CA -0.107 52.936 53.050 -0.011 0.000 0.859 105 N CB 0.354 38.834 38.487 -0.011 0.000 0.982 105 N HN 0.495 nan 8.380 nan 0.000 0.493 106 D N 1.182 121.618 120.400 0.061 0.000 2.203 106 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 106 D C 0.583 176.911 176.300 0.048 0.000 0.997 106 D CA 1.030 55.077 54.000 0.078 0.000 0.863 106 D CB -0.165 40.728 40.800 0.156 0.000 0.928 106 D HN 0.181 nan 8.370 nan 0.000 0.458 107 S N 0.045 115.772 115.700 0.046 0.000 2.549 107 S HA 0.047 4.517 4.470 -0.000 0.000 0.283 107 S C 0.882 175.484 174.600 0.003 0.000 1.320 107 S CA -0.478 57.731 58.200 0.015 0.000 1.058 107 S CB 0.432 63.638 63.200 0.010 0.000 0.882 107 S HN 0.252 nan 8.310 nan 0.000 0.498 108 K N 3.149 123.544 120.400 -0.009 0.000 2.399 108 K HA 0.371 4.691 4.320 -0.000 0.000 0.204 108 K C 0.620 177.213 176.600 -0.012 0.000 1.023 108 K CA -0.474 55.808 56.287 -0.009 0.000 1.127 108 K CB 0.409 32.902 32.500 -0.012 0.000 0.856 108 K HN 0.483 nan 8.250 nan 0.000 0.514 109 G N 0.126 108.918 108.800 -0.013 0.000 2.672 109 G HA2 0.338 4.298 3.960 -0.000 0.000 0.292 109 G HA3 0.338 4.298 3.960 -0.000 0.000 0.292 109 G C -1.066 173.845 174.900 0.019 0.000 1.375 109 G CA -0.741 44.356 45.100 -0.005 0.000 0.890 109 G HN 0.051 nan 8.290 nan 0.000 0.476 110 S N -0.962 114.765 115.700 0.045 0.000 2.569 110 S HA 0.237 4.707 4.470 -0.000 0.000 0.274 110 S C 0.126 174.811 174.600 0.141 0.000 1.353 110 S CA 0.034 58.288 58.200 0.091 0.000 1.023 110 S CB 0.420 63.648 63.200 0.048 0.000 0.876 110 S HN 0.398 nan 8.310 nan 0.000 0.540 111 L N 1.698 122.976 121.223 0.093 0.000 2.329 111 L HA 0.392 4.732 4.340 -0.000 0.000 0.279 111 L C -0.269 176.623 176.870 0.036 0.000 1.014 111 L CA -0.457 54.427 54.840 0.074 0.000 0.814 111 L CB 1.051 43.095 42.059 -0.025 0.000 1.257 111 L HN 0.736 nan 8.230 nan 0.000 0.424 112 Y N 0.083 120.410 120.300 0.044 0.000 2.498 112 Y HA 0.227 4.777 4.550 -0.000 0.000 0.259 112 Y C 1.091 176.998 175.900 0.012 0.000 1.086 112 Y CA -0.040 58.104 58.100 0.073 0.000 1.287 112 Y CB 1.046 39.666 38.460 0.268 0.000 1.146 112 Y HN 0.532 nan 8.280 nan 0.000 0.523 113 S N -0.615 115.178 115.700 0.154 0.000 2.541 113 S HA 0.714 5.184 4.470 -0.000 0.000 0.271 113 S C -1.989 172.631 174.600 0.033 0.000 1.133 113 S CA -0.625 57.627 58.200 0.087 0.000 0.876 113 S CB 1.518 64.793 63.200 0.125 0.000 1.105 113 S HN -0.167 nan 8.310 nan 0.000 0.470 114 V N 4.544 124.471 119.914 0.022 0.000 2.752 114 V HA 0.717 4.837 4.120 -0.000 0.000 0.302 114 V C -1.924 174.190 176.094 0.034 0.000 1.133 114 V CA -0.500 61.795 62.300 -0.008 0.000 0.919 114 V CB 1.859 33.629 31.823 -0.089 0.000 1.026 114 V HN 0.851 nan 8.190 nan 0.000 0.429 115 K N 5.600 126.066 120.400 0.111 0.000 2.482 115 K HA 0.512 4.832 4.320 -0.000 0.000 0.251 115 K C -1.012 175.809 176.600 0.368 0.000 0.936 115 K CA -0.388 56.060 56.287 0.269 0.000 0.791 115 K CB 2.127 34.871 32.500 0.406 0.000 1.213 115 K HN 0.534 nan 8.250 nan 0.000 0.428 116 F N 1.175 121.308 119.950 0.305 0.000 2.444 116 F HA 0.285 4.812 4.527 -0.000 0.000 0.331 116 F C 1.281 176.981 175.800 -0.166 0.000 1.167 116 F CA 0.148 58.246 58.000 0.163 0.000 1.262 116 F CB 0.637 39.735 39.000 0.164 0.000 1.196 116 F HN 0.570 nan 8.300 nan 0.000 0.583 117 A N 2.824 125.434 122.820 -0.351 0.000 2.252 117 A HA 0.630 4.950 4.320 -0.000 0.000 0.305 117 A C -2.495 174.763 177.584 -0.543 0.000 1.097 117 A CA -1.717 49.505 52.037 -1.357 0.000 0.849 117 A CB -0.252 17.712 19.000 -1.727 0.000 1.142 117 A HN 0.490 nan 8.150 nan 0.000 0.499 118 P HA 0.205 nan 4.420 nan 0.000 0.268 118 P C 0.715 177.947 177.300 -0.113 0.000 1.204 118 P CA 0.673 63.696 63.100 -0.129 0.000 0.768 118 P CB 0.844 32.567 31.700 0.039 0.000 0.842 119 A N 4.098 126.923 122.820 0.008 0.000 1.958 119 A HA -0.253 4.067 4.320 -0.000 0.000 0.221 119 A C 1.701 179.296 177.584 0.018 0.000 1.178 119 A CA 1.843 53.904 52.037 0.039 0.000 0.642 119 A CB -1.625 17.319 19.000 -0.093 0.000 0.816 119 A HN 0.797 nan 8.150 nan 0.000 0.453 120 H N -0.667 118.347 119.070 -0.094 0.000 2.567 120 H HA 0.169 4.725 4.556 -0.000 0.000 0.281 120 H C 0.744 176.027 175.328 -0.074 0.000 1.055 120 H CA 1.088 57.078 56.048 -0.098 0.000 1.185 120 H CB -0.506 29.164 29.762 -0.153 0.000 1.325 120 H HN 0.502 nan 8.280 nan 0.000 0.622 121 L N -0.588 120.402 121.223 -0.388 0.000 3.217 121 L HA 0.355 4.695 4.340 -0.000 0.000 0.288 121 L C 0.899 177.665 176.870 -0.175 0.000 1.202 121 L CA 0.092 54.722 54.840 -0.350 0.000 1.027 121 L CB 0.861 42.625 42.059 -0.491 0.000 1.427 121 L HN 0.534 nan 8.230 nan 0.000 0.600 122 G N 0.884 109.654 108.800 -0.049 0.000 2.757 122 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.638 122 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.638 122 G C -0.843 173.904 174.900 -0.256 0.000 1.344 122 G CA -1.048 44.011 45.100 -0.068 0.000 0.855 122 G HN -0.055 nan 8.290 nan 0.000 0.537 123 L N 1.007 121.848 121.223 -0.637 0.000 2.456 123 L HA 0.577 4.917 4.340 -0.000 0.000 0.277 123 L C 0.765 177.579 176.870 -0.093 0.000 1.124 123 L CA 0.964 55.560 54.840 -0.406 0.000 0.880 123 L CB 0.720 42.489 42.059 -0.483 0.000 1.192 123 L HN 0.760 nan 8.230 nan 0.000 0.463 124 K N 3.492 123.988 120.400 0.159 0.000 2.509 124 K HA 0.889 5.209 4.320 -0.000 0.000 0.266 124 K C -1.686 175.146 176.600 0.388 0.000 0.987 124 K CA -0.810 55.605 56.287 0.213 0.000 0.868 124 K CB 2.070 34.546 32.500 -0.039 0.000 1.421 124 K HN 0.337 nan 8.250 nan 0.000 0.444 125 L N -1.448 120.045 121.223 0.450 0.000 2.838 125 L HA 0.907 5.247 4.340 -0.000 0.000 0.266 125 L C -1.932 175.221 176.870 0.471 0.000 1.040 125 L CA -0.718 54.371 54.840 0.415 0.000 0.906 125 L CB 1.351 43.439 42.059 0.048 0.000 1.501 125 L HN 0.626 nan 8.230 nan 0.000 0.407 126 A N -0.106 122.944 122.820 0.382 0.000 2.515 126 A HA 1.021 5.341 4.320 -0.000 0.000 0.296 126 A C -0.645 176.983 177.584 0.074 0.000 1.094 126 A CA -0.028 52.107 52.037 0.164 0.000 0.718 126 A CB 1.422 20.390 19.000 -0.053 0.000 1.307 126 A HN 2.073 nan 8.150 nan 0.000 0.408 127 C N -0.350 118.960 119.300 0.017 0.000 3.170 127 C HA 0.889 5.349 4.460 -0.000 0.000 0.319 127 C C -1.469 173.492 174.990 -0.050 0.000 1.260 127 C CA -0.811 58.209 59.018 0.003 0.000 1.374 127 C CB 0.472 28.235 27.740 0.038 0.000 1.739 127 C HN 1.365 nan 8.230 nan 0.000 0.479 128 L N 1.454 122.646 121.223 -0.051 0.000 2.482 128 L HA 0.949 5.289 4.340 -0.000 0.000 0.263 128 L C 0.068 176.840 176.870 -0.163 0.000 0.957 128 L CA 0.713 55.469 54.840 -0.140 0.000 0.836 128 L CB 2.027 44.009 42.059 -0.129 0.000 1.324 128 L HN 1.402 nan 8.230 nan 0.000 0.406 129 G N 2.303 110.898 108.800 -0.341 0.000 3.085 129 G HA2 0.211 4.171 3.960 -0.000 0.000 0.264 129 G HA3 0.211 4.171 3.960 -0.000 0.000 0.264 129 G C -0.001 174.508 174.900 -0.652 0.000 1.206 129 G CA 0.028 44.971 45.100 -0.261 0.000 0.809 129 G HN 0.632 nan 8.290 nan 0.000 0.592 130 N N 0.758 119.349 118.700 -0.183 0.000 2.188 130 N HA -0.074 4.666 4.740 -0.000 0.000 0.184 130 N C 1.491 176.895 175.510 -0.177 0.000 1.018 130 N CA 1.457 54.438 53.050 -0.115 0.000 0.858 130 N CB 0.039 38.560 38.487 0.057 0.000 0.989 130 N HN 0.565 nan 8.380 nan 0.000 0.426 131 D N 0.323 120.629 120.400 -0.156 0.000 2.389 131 D HA -0.058 4.582 4.640 -0.000 0.000 0.221 131 D C 1.237 177.440 176.300 -0.162 0.000 0.974 131 D CA 0.849 54.776 54.000 -0.123 0.000 0.923 131 D CB -0.902 39.843 40.800 -0.090 0.000 0.892 131 D HN 0.268 nan 8.370 nan 0.000 0.518 132 G N 0.226 108.847 108.800 -0.298 0.000 2.233 132 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.270 132 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.270 132 G C 0.069 174.856 174.900 -0.189 0.000 1.011 132 G CA 0.452 45.387 45.100 -0.274 0.000 0.762 132 G HN 0.512 nan 8.290 nan 0.000 0.511 133 I N 0.262 120.713 120.570 -0.198 0.000 2.382 133 I HA 0.412 4.582 4.170 -0.000 0.000 0.286 133 I C 0.484 176.495 176.117 -0.176 0.000 1.002 133 I CA -0.938 60.270 61.300 -0.153 0.000 1.135 133 I CB 1.705 39.637 38.000 -0.114 0.000 1.288 133 I HN 0.151 nan 8.210 nan 0.000 0.448 134 L N 7.475 128.577 121.223 -0.201 0.000 2.380 134 L HA 0.463 4.803 4.340 -0.000 0.000 0.273 134 L C -0.454 176.280 176.870 -0.227 0.000 1.138 134 L CA -0.006 54.696 54.840 -0.231 0.000 0.832 134 L CB 0.178 42.035 42.059 -0.336 0.000 1.124 134 L HN 0.627 nan 8.230 nan 0.000 0.454 135 R N 6.103 126.484 120.500 -0.199 0.000 2.628 135 R HA 0.570 4.910 4.340 -0.000 0.000 0.288 135 R C -1.473 174.666 176.300 -0.268 0.000 0.980 135 R CA -0.860 55.078 56.100 -0.271 0.000 0.891 135 R CB 1.889 32.013 30.300 -0.292 0.000 1.188 135 R HN 0.612 nan 8.270 nan 0.000 0.450 136 L N 3.254 124.292 121.223 -0.310 0.000 2.317 136 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 136 L C -0.989 175.741 176.870 -0.232 0.000 1.024 136 L CA -0.907 53.867 54.840 -0.110 0.000 0.810 136 L CB 0.965 43.027 42.059 0.005 0.000 1.240 136 L HN 0.508 nan 8.230 nan 0.000 0.427 137 Y N 0.336 120.750 120.300 0.191 0.000 2.485 137 Y HA 0.429 4.979 4.550 -0.000 0.000 0.345 137 Y C -0.669 175.409 175.900 0.296 0.000 0.998 137 Y CA -0.816 57.438 58.100 0.256 0.000 1.059 137 Y CB 2.149 40.817 38.460 0.346 0.000 1.234 137 Y HN 0.487 nan 8.280 nan 0.000 0.461 138 D N 0.876 121.450 120.400 0.289 0.000 2.646 138 D HA 0.564 5.204 4.640 -0.000 0.000 0.245 138 D C -0.966 175.066 176.300 -0.447 0.000 1.099 138 D CA -0.572 53.399 54.000 -0.048 0.000 0.849 138 D CB 1.767 42.529 40.800 -0.064 0.000 1.448 138 D HN 0.595 nan 8.370 nan 0.000 0.489 139 A N 3.121 125.360 122.820 -0.968 0.000 3.126 139 A HA 0.225 4.545 4.320 -0.000 0.000 0.268 139 A C 1.457 178.682 177.584 -0.598 0.000 1.605 139 A CA -0.222 51.078 52.037 -1.228 0.000 1.305 139 A CB -0.839 17.192 19.000 -1.616 0.000 1.160 139 A HN 0.750 nan 8.150 nan 0.000 0.609 140 L N -0.238 120.753 121.223 -0.387 0.000 2.058 140 L HA -0.234 4.106 4.340 -0.000 0.000 0.226 140 L C 1.180 177.925 176.870 -0.209 0.000 1.089 140 L CA 1.483 56.182 54.840 -0.236 0.000 0.799 140 L CB -0.238 41.726 42.059 -0.158 0.000 0.900 140 L HN 0.581 nan 8.230 nan 0.000 0.442 141 E N -0.579 119.492 120.200 -0.214 0.000 2.028 141 E HA 0.136 4.486 4.350 -0.000 0.000 0.266 141 E C -1.738 174.753 176.600 -0.182 0.000 0.962 141 E CA -1.779 54.526 56.400 -0.158 0.000 0.784 141 E CB 1.243 30.875 29.700 -0.114 0.000 1.114 141 E HN 0.040 nan 8.360 nan 0.000 0.414 142 P HA -0.218 nan 4.420 nan 0.000 0.225 142 P C 1.057 178.311 177.300 -0.076 0.000 1.141 142 P CA 1.112 64.122 63.100 -0.150 0.000 0.774 142 P CB 0.229 31.886 31.700 -0.071 0.000 0.760 143 S N -2.800 112.860 115.700 -0.067 0.000 2.421 143 S HA 0.004 4.474 4.470 -0.000 0.000 0.224 143 S C 0.938 175.515 174.600 -0.039 0.000 1.035 143 S CA 0.395 58.573 58.200 -0.037 0.000 0.953 143 S CB -0.477 62.704 63.200 -0.032 0.000 0.810 143 S HN 0.008 nan 8.310 nan 0.000 0.497 144 D N 2.135 122.495 120.400 -0.066 0.000 2.494 144 D HA 0.282 4.922 4.640 -0.000 0.000 0.217 144 D C -0.206 176.057 176.300 -0.061 0.000 1.153 144 D CA -0.020 53.948 54.000 -0.054 0.000 0.954 144 D CB 0.803 41.564 40.800 -0.065 0.000 1.034 144 D HN 0.372 nan 8.370 nan 0.000 0.518 145 L N 2.203 123.436 121.223 0.016 0.000 2.873 145 L HA 0.132 4.472 4.340 -0.000 0.000 0.252 145 L C 1.623 178.663 176.870 0.282 0.000 1.266 145 L CA 0.311 55.235 54.840 0.139 0.000 1.111 145 L CB -0.253 41.909 42.059 0.170 0.000 1.440 145 L HN 0.079 nan 8.230 nan 0.000 0.427 146 R N -1.749 118.857 120.500 0.176 0.000 2.635 146 R HA 0.051 4.391 4.340 -0.000 0.000 0.241 146 R C 1.250 177.672 176.300 0.203 0.000 0.941 146 R CA -0.021 56.215 56.100 0.228 0.000 1.014 146 R CB 0.448 30.797 30.300 0.083 0.000 1.517 146 R HN 0.071 nan 8.270 nan 0.000 0.594 147 S N 1.365 117.065 115.700 0.000 0.000 3.870 147 S HA 0.027 4.497 4.470 -0.000 0.000 0.198 147 S C -0.815 173.666 174.600 -0.198 0.000 1.336 147 S CA -0.241 57.907 58.200 -0.086 0.000 1.049 147 S CB -0.450 62.665 63.200 -0.142 0.000 1.412 147 S HN 0.185 nan 8.310 nan 0.000 0.448 148 W N 2.670 123.955 121.300 -0.025 0.000 2.416 148 W HA 0.313 4.973 4.660 0.000 0.000 0.318 148 W C 0.650 177.205 176.519 0.060 0.000 1.150 148 W CA -0.615 56.730 57.345 0.001 0.000 1.392 148 W CB 0.272 29.692 29.460 -0.065 0.000 1.311 148 W HN 0.182 nan 8.180 nan 0.000 0.436 149 T N 3.766 118.430 114.554 0.183 0.000 2.918 149 T HA 0.392 4.742 4.350 -0.000 0.000 0.283 149 T C -0.463 174.419 174.700 0.303 0.000 1.001 149 T CA -0.769 61.438 62.100 0.178 0.000 1.041 149 T CB 1.225 70.123 68.868 0.050 0.000 1.028 149 T HN 0.247 nan 8.240 nan 0.000 0.511 150 L N 1.911 123.252 121.223 0.197 0.000 2.255 150 L HA 0.279 4.619 4.340 -0.000 0.000 0.289 150 L C 1.035 177.859 176.870 -0.076 0.000 1.046 150 L CA -0.185 54.653 54.840 -0.003 0.000 0.816 150 L CB 0.764 42.794 42.059 -0.048 0.000 1.197 150 L HN 0.740 nan 8.230 nan 0.000 0.427 151 T N 1.685 116.173 114.554 -0.109 0.000 2.978 151 T HA 0.027 4.377 4.350 -0.000 0.000 0.262 151 T C 0.457 175.096 174.700 -0.100 0.000 1.063 151 T CA 0.734 62.791 62.100 -0.071 0.000 1.140 151 T CB 0.053 68.907 68.868 -0.023 0.000 0.886 151 T HN 0.560 nan 8.240 nan 0.000 0.470 152 S N -0.250 115.351 115.700 -0.165 0.000 2.578 152 S HA 0.445 4.915 4.470 -0.000 0.000 0.272 152 S C -2.358 172.123 174.600 -0.199 0.000 1.145 152 S CA -0.828 57.281 58.200 -0.153 0.000 0.835 152 S CB 1.493 64.614 63.200 -0.132 0.000 1.104 152 S HN 0.239 nan 8.310 nan 0.000 0.458 153 E N 2.107 122.211 120.200 -0.160 0.000 2.278 153 E HA 0.497 4.847 4.350 -0.000 0.000 0.272 153 E C -1.280 175.241 176.600 -0.132 0.000 0.890 153 E CA -0.685 55.620 56.400 -0.158 0.000 0.770 153 E CB 1.859 31.486 29.700 -0.122 0.000 1.212 153 E HN 0.482 nan 8.360 nan 0.000 0.415 154 M N 1.990 121.496 119.600 -0.156 0.000 2.393 154 M HA 0.374 4.854 4.480 -0.000 0.000 0.299 154 M C -0.836 175.417 176.300 -0.079 0.000 1.103 154 M CA -0.785 54.450 55.300 -0.109 0.000 0.910 154 M CB 2.172 34.659 32.600 -0.187 0.000 1.659 154 M HN 0.238 nan 8.290 nan 0.000 0.445 155 K N 1.806 122.196 120.400 -0.017 0.000 2.250 155 K HA 0.323 4.643 4.320 -0.000 0.000 0.285 155 K C 0.850 177.472 176.600 0.036 0.000 1.097 155 K CA -0.312 55.969 56.287 -0.010 0.000 0.913 155 K CB 1.157 33.656 32.500 -0.002 0.000 1.179 155 K HN 0.409 nan 8.250 nan 0.000 0.462 156 V N 3.488 123.415 119.914 0.022 0.000 2.283 156 V HA -0.122 3.998 4.120 -0.000 0.000 0.243 156 V C 1.022 177.152 176.094 0.061 0.000 1.039 156 V CA 1.116 63.466 62.300 0.083 0.000 1.016 156 V CB -0.211 31.649 31.823 0.061 0.000 0.650 156 V HN 0.607 nan 8.190 nan 0.000 0.449 157 L N 0.835 122.080 121.223 0.037 0.000 2.289 157 L HA 0.270 4.610 4.340 -0.000 0.000 0.285 157 L C 1.585 178.464 176.870 0.015 0.000 1.049 157 L CA -0.041 54.820 54.840 0.034 0.000 0.804 157 L CB 1.652 43.740 42.059 0.049 0.000 1.195 157 L HN 0.286 nan 8.230 nan 0.000 0.428 158 S N 3.442 119.150 115.700 0.013 0.000 2.356 158 S HA -0.008 4.462 4.470 -0.000 0.000 0.223 158 S C 0.736 175.336 174.600 -0.001 0.000 1.032 158 S CA 0.785 58.989 58.200 0.006 0.000 1.005 158 S CB -0.157 63.046 63.200 0.006 0.000 0.867 158 S HN 0.508 nan 8.310 nan 0.000 0.449 159 I N 3.734 124.303 120.570 -0.000 0.000 2.437 159 I HA 0.320 4.490 4.170 -0.000 0.000 0.279 159 I C -2.666 173.450 176.117 -0.001 0.000 1.028 159 I CA -2.445 58.852 61.300 -0.004 0.000 1.142 159 I CB 2.017 40.013 38.000 -0.006 0.000 1.266 159 I HN 0.063 nan 8.210 nan 0.000 0.461 160 P HA 0.148 nan 4.420 nan 0.000 0.264 160 P C -2.159 175.141 177.300 0.001 0.000 1.229 160 P CA -0.917 62.189 63.100 0.009 0.000 0.780 160 P CB 0.490 32.184 31.700 -0.010 0.000 0.808 161 P HA -0.290 nan 4.420 nan 0.000 0.222 161 P C 0.822 178.090 177.300 -0.053 0.000 1.159 161 P CA 2.840 65.922 63.100 -0.030 0.000 0.920 161 P CB -0.388 31.290 31.700 -0.036 0.000 0.793 162 A N -1.953 120.842 122.820 -0.042 0.000 2.872 162 A HA -0.223 4.097 4.320 -0.000 0.000 0.273 162 A C 0.064 177.577 177.584 -0.118 0.000 1.442 162 A CA 0.950 52.954 52.037 -0.054 0.000 0.801 162 A CB -2.838 16.139 19.000 -0.038 0.000 1.031 162 A HN 0.644 nan 8.150 nan 0.000 0.582 163 N N -1.130 117.437 118.700 -0.222 0.000 2.272 163 N HA 0.586 5.326 4.740 -0.000 0.000 0.305 163 N C 0.350 175.538 175.510 -0.536 0.000 1.103 163 N CA -0.373 52.396 53.050 -0.468 0.000 0.791 163 N CB 0.578 38.617 38.487 -0.746 0.000 1.356 163 N HN 0.430 nan 8.380 nan 0.000 0.486 164 H N 0.829 119.901 119.070 0.003 0.000 2.635 164 H HA -0.193 4.363 4.556 0.000 0.000 0.314 164 H C 0.012 175.346 175.328 0.010 0.000 1.071 164 H CA 0.741 56.791 56.048 0.004 0.000 1.144 164 H CB -1.968 27.795 29.762 0.003 0.000 1.405 164 H HN 0.712 nan 8.280 nan 0.000 0.398 165 L N -0.742 120.507 121.223 0.043 0.000 4.376 165 L HA -0.288 4.052 4.340 -0.000 0.000 0.515 165 L C 1.540 178.462 176.870 0.086 0.000 0.997 165 L CA 1.544 56.420 54.840 0.060 0.000 0.832 165 L CB -0.947 41.137 42.059 0.041 0.000 1.830 165 L HN 0.590 nan 8.230 nan 0.000 0.902 166 Q N 0.918 120.760 119.800 0.071 0.000 2.579 166 Q HA 0.171 4.511 4.340 -0.000 0.000 0.344 166 Q C 0.026 176.007 176.000 -0.033 0.000 0.997 166 Q CA -0.016 55.826 55.803 0.064 0.000 0.991 166 Q CB 0.370 29.181 28.738 0.122 0.000 1.279 166 Q HN 0.560 nan 8.270 nan 0.000 0.420 167 S N -0.531 115.117 115.700 -0.087 0.000 2.566 167 S HA 0.652 5.122 4.470 -0.000 0.000 0.298 167 S C -0.950 173.307 174.600 -0.572 0.000 1.083 167 S CA -0.898 57.101 58.200 -0.336 0.000 0.978 167 S CB 2.308 65.347 63.200 -0.269 0.000 1.073 167 S HN 0.221 nan 8.310 nan 0.000 0.491 168 D N 0.101 119.918 120.400 -0.972 0.000 2.857 168 D HA 0.672 5.312 4.640 -0.000 0.000 0.227 168 D C -1.714 173.819 176.300 -1.278 0.000 1.192 168 D CA -0.277 53.207 54.000 -0.860 0.000 0.857 168 D CB 1.792 42.382 40.800 -0.350 0.000 1.645 168 D HN 0.503 nan 8.370 nan 0.000 0.482 169 F N 0.353 120.151 119.950 -0.252 0.000 2.608 169 F HA 0.547 5.074 4.527 -0.000 0.000 0.309 169 F C -0.362 175.419 175.800 -0.031 0.000 1.103 169 F CA -0.718 57.193 58.000 -0.148 0.000 0.954 169 F CB 1.697 40.593 39.000 -0.174 0.000 1.267 169 F HN 0.188 nan 8.300 nan 0.000 0.444 170 C N 2.614 121.996 119.300 0.136 0.000 2.994 170 C HA 0.833 5.293 4.460 -0.000 0.000 0.305 170 C C -0.727 174.308 174.990 0.074 0.000 1.251 170 C CA -1.093 57.987 59.018 0.103 0.000 1.478 170 C CB 1.949 29.729 27.740 0.066 0.000 1.922 170 C HN 0.720 nan 8.230 nan 0.000 0.472 171 L N 1.446 122.714 121.223 0.076 0.000 2.350 171 L HA 0.859 5.199 4.340 -0.000 0.000 0.260 171 L C -0.299 176.632 176.870 0.102 0.000 1.015 171 L CA -0.195 54.664 54.840 0.033 0.000 0.821 171 L CB 2.023 44.068 42.059 -0.023 0.000 1.370 171 L HN 0.714 nan 8.230 nan 0.000 0.416 172 S N 0.311 116.069 115.700 0.096 0.000 2.561 172 S HA 0.362 4.832 4.470 -0.000 0.000 0.292 172 S C -1.748 173.012 174.600 0.267 0.000 1.107 172 S CA -0.642 57.711 58.200 0.255 0.000 0.969 172 S CB 0.523 63.923 63.200 0.333 0.000 1.150 172 S HN 0.435 nan 8.310 nan 0.000 0.451 173 W N 2.800 124.192 121.300 0.155 0.000 2.183 173 W HA 0.491 5.151 4.660 -0.000 0.000 0.348 173 W C 0.920 177.303 176.519 -0.226 0.000 1.257 173 W CA -0.493 56.847 57.345 -0.008 0.000 1.324 173 W CB 0.438 29.896 29.460 -0.003 0.000 1.144 173 W HN 0.714 nan 8.180 nan 0.000 0.622 174 C N 5.115 124.148 119.300 -0.446 0.000 2.464 174 C HA 0.230 4.690 4.460 -0.000 0.000 0.370 174 C C -0.857 173.913 174.990 -0.368 0.000 1.267 174 C CA -1.843 56.439 59.018 -1.226 0.000 1.781 174 C CB -0.319 26.468 27.740 -1.588 0.000 2.431 174 C HN 0.481 nan 8.230 nan 0.000 0.556 175 P HA -0.061 nan 4.420 nan 0.000 0.218 175 P C 0.725 177.985 177.300 -0.067 0.000 1.149 175 P CA 0.786 63.866 63.100 -0.033 0.000 0.817 175 P CB -0.082 31.634 31.700 0.027 0.000 0.785 176 S N -0.092 115.540 115.700 -0.112 0.000 2.810 176 S HA -0.160 4.310 4.470 -0.000 0.000 0.329 176 S C 1.489 175.910 174.600 -0.298 0.000 1.231 176 S CA -0.046 58.082 58.200 -0.120 0.000 1.042 176 S CB -0.035 63.138 63.200 -0.045 0.000 0.756 176 S HN 0.070 nan 8.310 nan 0.000 0.504 177 R N 3.537 123.736 120.500 -0.503 0.000 2.140 177 R HA 0.117 4.457 4.340 -0.000 0.000 0.213 177 R C 0.334 176.040 176.300 -0.990 0.000 1.059 177 R CA 1.029 56.472 56.100 -1.095 0.000 1.000 177 R CB -0.029 29.598 30.300 -1.121 0.000 0.910 177 R HN 0.720 nan 8.270 nan 0.000 0.455 178 F N 0.453 120.294 119.950 -0.181 0.000 2.925 178 F HA 0.381 4.908 4.527 -0.000 0.000 0.302 178 F C -0.127 175.665 175.800 -0.014 0.000 1.189 178 F CA -0.454 57.501 58.000 -0.075 0.000 1.346 178 F CB 0.937 39.914 39.000 -0.037 0.000 0.954 178 F HN -0.130 nan 8.300 nan 0.000 0.506 179 S N 1.268 117.009 115.700 0.068 0.000 2.546 179 S HA 0.530 5.000 4.470 -0.000 0.000 0.274 179 S C -2.801 171.860 174.600 0.101 0.000 1.121 179 S CA -1.597 56.666 58.200 0.105 0.000 0.887 179 S CB 1.415 64.672 63.200 0.095 0.000 1.094 179 S HN -0.036 nan 8.310 nan 0.000 0.474 180 P HA 0.048 nan 4.420 nan 0.000 0.265 180 P C -0.363 177.002 177.300 0.107 0.000 1.193 180 P CA 0.001 63.171 63.100 0.116 0.000 0.765 180 P CB 0.167 31.938 31.700 0.117 0.000 0.823 181 E N 3.879 124.148 120.200 0.115 0.000 2.765 181 E HA -0.074 4.276 4.350 -0.000 0.000 0.256 181 E C -0.263 176.409 176.600 0.122 0.000 0.935 181 E CA 0.475 56.945 56.400 0.117 0.000 0.954 181 E CB 0.116 29.880 29.700 0.107 0.000 0.908 181 E HN 0.430 nan 8.360 nan 0.000 0.500 182 K N 2.710 123.168 120.400 0.097 0.000 2.625 182 K HA 0.501 4.821 4.320 -0.000 0.000 0.284 182 K C -1.620 174.941 176.600 -0.065 0.000 0.984 182 K CA -0.996 55.322 56.287 0.052 0.000 0.865 182 K CB 0.776 33.320 32.500 0.074 0.000 1.468 182 K HN 0.309 nan 8.250 nan 0.000 0.407 183 L N -2.208 119.010 121.223 -0.009 0.000 2.518 183 L HA 0.892 5.232 4.340 -0.000 0.000 0.257 183 L C -1.295 175.718 176.870 0.239 0.000 0.980 183 L CA -0.788 54.022 54.840 -0.051 0.000 0.837 183 L CB 1.692 43.383 42.059 -0.614 0.000 1.410 183 L HN 0.885 nan 8.230 nan 0.000 0.410 184 A N 1.567 124.600 122.820 0.356 0.000 2.303 184 A HA 0.934 5.254 4.320 -0.000 0.000 0.317 184 A C -0.747 176.898 177.584 0.103 0.000 1.149 184 A CA -0.596 51.601 52.037 0.267 0.000 0.822 184 A CB 1.393 20.542 19.000 0.248 0.000 1.131 184 A HN 0.926 nan 8.150 nan 0.000 0.493 185 V N 1.573 121.536 119.914 0.082 0.000 2.733 185 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 185 V C -0.098 176.004 176.094 0.013 0.000 1.084 185 V CA -0.333 61.995 62.300 0.046 0.000 0.905 185 V CB 1.999 33.869 31.823 0.077 0.000 1.010 185 V HN 1.164 nan 8.190 nan 0.000 0.424 186 S N 2.929 118.627 115.700 -0.004 0.000 2.472 186 S HA 0.919 5.389 4.470 -0.000 0.000 0.303 186 S C -0.395 174.198 174.600 -0.012 0.000 1.099 186 S CA -0.172 57.985 58.200 -0.072 0.000 1.077 186 S CB 2.004 65.121 63.200 -0.138 0.000 1.031 186 S HN 1.665 nan 8.310 nan 0.000 0.487 187 A N 3.835 126.622 122.820 -0.056 0.000 2.745 187 A HA 0.685 5.005 4.320 -0.000 0.000 0.301 187 A C 0.342 177.805 177.584 -0.202 0.000 1.188 187 A CA -0.700 51.317 52.037 -0.032 0.000 0.746 187 A CB -0.645 18.479 19.000 0.205 0.000 1.207 187 A HN 1.375 nan 8.150 nan 0.000 0.432 188 L N -0.188 120.800 121.223 -0.391 0.000 5.850 188 L HA -0.357 3.983 4.340 -0.000 0.000 0.053 188 L C 1.890 178.633 176.870 -0.211 0.000 2.960 188 L CA 1.708 56.365 54.840 -0.306 0.000 1.381 188 L CB -1.006 40.919 42.059 -0.224 0.000 3.034 188 L HN 0.680 nan 8.230 nan 0.000 1.055 189 E N -0.089 120.025 120.200 -0.144 0.000 2.250 189 E HA 0.011 4.361 4.350 -0.000 0.000 0.192 189 E C 0.417 176.945 176.600 -0.120 0.000 0.986 189 E CA 0.221 56.561 56.400 -0.101 0.000 0.849 189 E CB 0.117 29.786 29.700 -0.052 0.000 0.797 189 E HN 0.318 nan 8.360 nan 0.000 0.482 190 Q N 0.198 119.925 119.800 -0.122 0.000 2.382 190 Q HA 0.460 4.800 4.340 -0.000 0.000 0.229 190 Q C -0.524 175.355 176.000 -0.202 0.000 1.006 190 Q CA -0.034 55.695 55.803 -0.122 0.000 0.916 190 Q CB 1.655 30.352 28.738 -0.069 0.000 1.235 190 Q HN 0.052 nan 8.270 nan 0.000 0.512 191 A N 2.255 124.951 122.820 -0.206 0.000 2.466 191 A HA 0.580 4.900 4.320 -0.000 0.000 0.284 191 A C -0.776 176.705 177.584 -0.172 0.000 1.049 191 A CA -0.651 51.239 52.037 -0.245 0.000 0.760 191 A CB 0.577 19.308 19.000 -0.448 0.000 1.274 191 A HN 0.672 nan 8.150 nan 0.000 0.412 192 I N -0.234 120.280 120.570 -0.093 0.000 2.785 192 I HA 0.812 4.982 4.170 -0.000 0.000 0.302 192 I C -1.273 174.826 176.117 -0.029 0.000 1.069 192 I CA -1.342 59.902 61.300 -0.093 0.000 1.045 192 I CB 2.049 39.980 38.000 -0.114 0.000 1.236 192 I HN 0.458 nan 8.210 nan 0.000 0.429 193 I N 4.196 124.719 120.570 -0.078 0.000 2.377 193 I HA 0.397 4.567 4.170 -0.000 0.000 0.293 193 I C -1.163 174.925 176.117 -0.048 0.000 0.987 193 I CA -0.598 60.734 61.300 0.054 0.000 1.185 193 I CB 1.577 39.627 38.000 0.083 0.000 1.341 193 I HN 0.506 nan 8.210 nan 0.000 0.455 194 Y N 4.127 124.466 120.300 0.064 0.000 2.446 194 Y HA 0.533 5.083 4.550 -0.000 0.000 0.338 194 Y C 0.000 175.937 175.900 0.061 0.000 1.055 194 Y CA -0.504 57.615 58.100 0.031 0.000 1.101 194 Y CB 1.762 40.194 38.460 -0.046 0.000 1.221 194 Y HN 0.456 nan 8.280 nan 0.000 0.460 195 Q N 1.845 121.769 119.800 0.207 0.000 2.359 195 Q HA 0.492 4.832 4.340 -0.000 0.000 0.274 195 Q C -1.268 174.827 176.000 0.159 0.000 1.074 195 Q CA -1.329 54.578 55.803 0.173 0.000 0.810 195 Q CB 1.889 30.725 28.738 0.164 0.000 1.342 195 Q HN 0.645 nan 8.270 nan 0.000 0.427 196 R N 0.971 121.551 120.500 0.133 0.000 2.442 196 R HA 0.422 4.761 4.340 -0.000 0.000 0.291 196 R C -0.064 176.331 176.300 0.158 0.000 1.069 196 R CA 0.671 56.834 56.100 0.105 0.000 1.022 196 R CB 0.743 31.099 30.300 0.093 0.000 0.976 196 R HN 0.697 nan 8.270 nan 0.000 0.443 197 G N 1.774 110.697 108.800 0.204 0.000 2.537 197 G HA2 0.159 4.119 3.960 -0.000 0.000 0.297 197 G HA3 0.159 4.119 3.960 -0.000 0.000 0.297 197 G C -0.170 174.828 174.900 0.164 0.000 1.310 197 G CA -0.592 44.678 45.100 0.282 0.000 1.027 197 G HN 0.651 nan 8.290 nan 0.000 0.505 198 K N -0.115 120.363 120.400 0.129 0.000 2.283 198 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 198 K C 1.339 177.991 176.600 0.086 0.000 1.048 198 K CA 1.264 57.603 56.287 0.087 0.000 0.948 198 K CB 0.147 32.684 32.500 0.062 0.000 0.742 198 K HN 0.638 nan 8.250 nan 0.000 0.458 199 D N -0.146 120.328 120.400 0.123 0.000 2.324 199 D HA -0.007 4.633 4.640 -0.000 0.000 0.235 199 D C 0.959 177.307 176.300 0.081 0.000 1.095 199 D CA 0.588 54.652 54.000 0.107 0.000 0.871 199 D CB 0.036 40.922 40.800 0.143 0.000 0.906 199 D HN 0.229 nan 8.370 nan 0.000 0.522 200 G N 0.825 109.667 108.800 0.070 0.000 2.168 200 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.257 200 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.257 200 G C 0.044 174.940 174.900 -0.006 0.000 0.997 200 G CA 0.488 45.608 45.100 0.032 0.000 0.708 200 G HN 0.470 nan 8.290 nan 0.000 0.520 201 K N -0.670 119.704 120.400 -0.043 0.000 2.267 201 K HA 0.710 5.029 4.320 -0.000 0.000 0.246 201 K C 0.435 176.784 176.600 -0.419 0.000 0.954 201 K CA -1.050 55.122 56.287 -0.192 0.000 0.824 201 K CB 1.740 34.130 32.500 -0.184 0.000 1.167 201 K HN 0.098 nan 8.250 nan 0.000 0.431 202 L N 3.140 124.166 121.223 -0.329 0.000 2.371 202 L HA 0.308 4.648 4.340 -0.000 0.000 0.272 202 L C 0.021 176.682 176.870 -0.348 0.000 1.124 202 L CA -0.359 54.356 54.840 -0.208 0.000 0.816 202 L CB 0.256 42.295 42.059 -0.033 0.000 1.129 202 L HN 0.472 nan 8.230 nan 0.000 0.448 203 H N 1.440 120.618 119.070 0.180 0.000 2.821 203 H HA 0.332 4.888 4.556 -0.000 0.000 0.373 203 H C -0.821 174.470 175.328 -0.062 0.000 1.165 203 H CA -0.745 55.349 56.048 0.078 0.000 1.154 203 H CB 2.368 32.152 29.762 0.037 0.000 1.765 203 H HN 0.191 nan 8.280 nan 0.000 0.549 204 V N 1.814 121.661 119.914 -0.111 0.000 2.427 204 V HA 0.150 4.270 4.120 -0.000 0.000 0.268 204 V C 1.106 177.111 176.094 -0.149 0.000 1.046 204 V CA 0.219 62.282 62.300 -0.394 0.000 0.970 204 V CB 0.665 32.239 31.823 -0.415 0.000 1.001 204 V HN 0.969 nan 8.190 nan 0.000 0.476 205 A N 4.110 126.863 122.820 -0.113 0.000 2.267 205 A HA 0.807 5.127 4.320 -0.000 0.000 0.213 205 A C 0.829 178.396 177.584 -0.027 0.000 1.192 205 A CA 0.716 52.742 52.037 -0.020 0.000 0.851 205 A CB 0.171 19.201 19.000 0.051 0.000 0.881 205 A HN 1.388 nan 8.150 nan 0.000 0.494 206 A N -0.996 121.780 122.820 -0.073 0.000 2.441 206 A HA 0.592 4.912 4.320 -0.000 0.000 0.295 206 A C -1.464 176.062 177.584 -0.097 0.000 0.992 206 A CA -0.768 51.233 52.037 -0.060 0.000 0.603 206 A CB 0.429 19.415 19.000 -0.025 0.000 1.385 206 A HN 0.092 nan 8.150 nan 0.000 0.470 207 K N -0.002 120.346 120.400 -0.086 0.000 2.469 207 K HA 0.649 4.969 4.320 -0.000 0.000 0.254 207 K C -1.403 175.120 176.600 -0.129 0.000 0.939 207 K CA -0.623 55.598 56.287 -0.110 0.000 0.812 207 K CB 2.207 34.660 32.500 -0.078 0.000 1.301 207 K HN 0.508 nan 8.250 nan 0.000 0.433 208 L N 4.261 125.348 121.223 -0.228 0.000 2.353 208 L HA 0.296 4.636 4.340 -0.000 0.000 0.269 208 L C -1.998 174.840 176.870 -0.053 0.000 1.085 208 L CA -1.822 52.779 54.840 -0.397 0.000 0.938 208 L CB 0.189 41.613 42.059 -1.057 0.000 1.312 208 L HN 0.289 nan 8.230 nan 0.000 0.429 209 P HA 0.160 nan 4.420 nan 0.000 0.272 209 P C 0.742 178.149 177.300 0.179 0.000 1.230 209 P CA 0.490 63.676 63.100 0.142 0.000 0.788 209 P CB 1.744 33.493 31.700 0.082 0.000 0.949 210 G N 0.577 109.429 108.800 0.086 0.000 2.316 210 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.203 210 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.203 210 G C -0.227 174.608 174.900 -0.108 0.000 0.999 210 G CA -0.387 44.693 45.100 -0.034 0.000 0.649 210 G HN 0.668 nan 8.290 nan 0.000 0.489 211 H N 1.353 120.433 119.070 0.016 0.000 2.975 211 H HA 0.502 5.058 4.556 -0.000 0.000 0.303 211 H C 0.848 176.154 175.328 -0.038 0.000 1.023 211 H CA 0.689 56.725 56.048 -0.019 0.000 1.473 211 H CB 0.878 30.615 29.762 -0.041 0.000 1.498 211 H HN 0.217 nan 8.280 nan 0.000 0.549 212 K N 2.169 122.587 120.400 0.030 0.000 2.681 212 K HA 0.277 4.597 4.320 -0.000 0.000 0.211 212 K C -0.143 176.450 176.600 -0.012 0.000 1.075 212 K CA -0.133 56.154 56.287 -0.000 0.000 1.141 212 K CB 0.675 33.160 32.500 -0.025 0.000 0.896 212 K HN 0.487 nan 8.250 nan 0.000 0.470 213 S N -0.406 115.291 115.700 -0.006 0.000 2.764 213 S HA 0.297 4.767 4.470 -0.000 0.000 0.289 213 S C -1.681 172.879 174.600 -0.067 0.000 1.235 213 S CA -0.781 57.394 58.200 -0.042 0.000 1.081 213 S CB 0.119 63.284 63.200 -0.059 0.000 1.319 213 S HN 0.134 nan 8.310 nan 0.000 0.492 214 L N 2.310 123.467 121.223 -0.110 0.000 2.331 214 L HA 0.479 4.819 4.340 -0.000 0.000 0.278 214 L C -0.408 176.357 176.870 -0.175 0.000 1.106 214 L CA -0.225 54.520 54.840 -0.158 0.000 0.824 214 L CB 0.586 42.541 42.059 -0.173 0.000 1.142 214 L HN 0.495 nan 8.230 nan 0.000 0.443 215 I N 4.713 125.165 120.570 -0.196 0.000 2.308 215 I HA 0.097 4.267 4.170 -0.000 0.000 0.293 215 I C 1.057 177.069 176.117 -0.175 0.000 1.078 215 I CA -0.392 60.794 61.300 -0.189 0.000 1.292 215 I CB 0.762 38.602 38.000 -0.268 0.000 1.423 215 I HN 0.651 nan 8.210 nan 0.000 0.493 216 R N 2.841 123.231 120.500 -0.183 0.000 2.153 216 R HA 0.124 4.464 4.340 -0.000 0.000 0.218 216 R C 0.601 176.899 176.300 -0.004 0.000 1.072 216 R CA 0.372 56.395 56.100 -0.128 0.000 0.990 216 R CB -0.141 29.970 30.300 -0.314 0.000 0.889 216 R HN 0.584 nan 8.270 nan 0.000 0.452 217 S N -0.432 115.253 115.700 -0.025 0.000 2.547 217 S HA 0.667 5.137 4.470 -0.000 0.000 0.270 217 S C -1.439 173.169 174.600 0.013 0.000 1.150 217 S CA -0.863 57.354 58.200 0.027 0.000 0.850 217 S CB 1.128 64.362 63.200 0.058 0.000 1.118 217 S HN 0.208 nan 8.310 nan 0.000 0.461 218 I N 0.438 121.039 120.570 0.052 0.000 2.787 218 I HA 0.848 5.018 4.170 -0.000 0.000 0.294 218 I C -1.168 175.041 176.117 0.154 0.000 1.365 218 I CA -0.547 60.793 61.300 0.067 0.000 1.029 218 I CB 2.068 40.080 38.000 0.019 0.000 1.313 218 I HN 0.699 nan 8.210 nan 0.000 0.431 219 S N 3.860 119.697 115.700 0.229 0.000 2.543 219 S HA 0.445 4.915 4.470 -0.000 0.000 0.271 219 S C -1.494 173.421 174.600 0.526 0.000 1.148 219 S CA -0.611 57.820 58.200 0.385 0.000 0.914 219 S CB 1.721 65.172 63.200 0.418 0.000 1.096 219 S HN 0.859 nan 8.310 nan 0.000 0.471 220 W N 3.128 124.593 121.300 0.275 0.000 2.272 220 W HA 0.631 5.291 4.660 -0.000 0.000 0.318 220 W C 0.169 176.661 176.519 -0.046 0.000 1.255 220 W CA -0.308 57.127 57.345 0.149 0.000 1.200 220 W CB 1.368 30.904 29.460 0.128 0.000 1.170 220 W HN 1.023 nan 8.180 nan 0.000 0.549 221 A N 7.369 130.096 122.820 -0.155 0.000 2.304 221 A HA 0.586 4.906 4.320 -0.000 0.000 0.301 221 A C -2.411 175.022 177.584 -0.251 0.000 1.132 221 A CA -1.556 49.960 52.037 -0.867 0.000 0.819 221 A CB 0.453 18.120 19.000 -2.222 0.000 1.094 221 A HN 0.349 nan 8.150 nan 0.000 0.492 222 P HA 0.092 nan 4.420 nan 0.000 0.266 222 P C 0.121 177.355 177.300 -0.110 0.000 1.215 222 P CA 0.287 63.346 63.100 -0.070 0.000 0.763 222 P CB 0.766 32.451 31.700 -0.024 0.000 0.806 223 S N 3.189 118.856 115.700 -0.056 0.000 2.704 223 S HA 0.250 4.720 4.470 -0.000 0.000 0.241 223 S C 0.452 175.020 174.600 -0.054 0.000 1.264 223 S CA -0.606 57.535 58.200 -0.098 0.000 1.236 223 S CB -1.005 62.154 63.200 -0.068 0.000 0.928 223 S HN 0.289 nan 8.310 nan 0.000 0.492 224 I N 2.265 122.820 120.570 -0.026 0.000 2.587 224 I HA 0.294 4.464 4.170 -0.000 0.000 0.284 224 I C 1.556 177.673 176.117 0.001 0.000 1.134 224 I CA 0.974 62.284 61.300 0.017 0.000 1.410 224 I CB -0.004 38.013 38.000 0.029 0.000 1.392 224 I HN 0.664 nan 8.210 nan 0.000 0.545 225 G N 5.708 114.520 108.800 0.021 0.000 2.454 225 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.225 225 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.225 225 G C 0.490 175.421 174.900 0.052 0.000 1.138 225 G CA -0.334 44.785 45.100 0.032 0.000 0.667 225 G HN 0.556 nan 8.290 nan 0.000 0.512 226 R N 0.062 120.525 120.500 -0.062 0.000 2.577 226 R HA 0.496 4.836 4.340 -0.000 0.000 0.269 226 R C 1.304 177.599 176.300 -0.009 0.000 1.084 226 R CA 0.114 56.106 56.100 -0.181 0.000 1.163 226 R CB 0.238 29.997 30.300 -0.900 0.000 1.100 226 R HN 0.650 nan 8.270 nan 0.000 0.547 227 W N 0.260 121.476 121.300 -0.140 0.000 2.683 227 W HA 0.141 4.801 4.660 0.000 0.000 0.267 227 W C -0.042 176.532 176.519 0.091 0.000 1.243 227 W CA -0.424 56.936 57.345 0.025 0.000 1.380 227 W CB -0.112 29.413 29.460 0.108 0.000 1.063 227 W HN 0.473 nan 8.180 nan 0.000 0.599 228 Y N 0.862 120.969 120.300 -0.322 0.000 2.340 228 Y HA 0.641 5.190 4.550 -0.000 0.000 0.327 228 Y C 0.444 176.300 175.900 -0.074 0.000 1.321 228 Y CA -1.469 56.472 58.100 -0.264 0.000 1.433 228 Y CB -0.030 38.105 38.460 -0.541 0.000 1.373 228 Y HN -0.151 nan 8.280 nan 0.000 0.538 229 Q N 0.952 120.866 119.800 0.190 0.000 2.348 229 Q HA 0.606 4.946 4.340 -0.000 0.000 0.271 229 Q C -1.410 174.645 176.000 0.091 0.000 1.067 229 Q CA -0.766 55.148 55.803 0.184 0.000 0.839 229 Q CB 2.819 31.811 28.738 0.423 0.000 1.354 229 Q HN 0.816 nan 8.270 nan 0.000 0.447 230 L N 3.116 124.306 121.223 -0.055 0.000 2.406 230 L HA 0.606 4.946 4.340 -0.000 0.000 0.272 230 L C -0.387 176.353 176.870 -0.216 0.000 0.980 230 L CA -0.778 54.019 54.840 -0.071 0.000 0.831 230 L CB 1.707 43.770 42.059 0.007 0.000 1.253 230 L HN 0.570 nan 8.230 nan 0.000 0.406 231 I N 0.391 120.862 120.570 -0.166 0.000 2.545 231 I HA 0.919 5.089 4.170 -0.000 0.000 0.292 231 I C -0.584 175.639 176.117 0.177 0.000 1.040 231 I CA -0.590 60.651 61.300 -0.099 0.000 1.068 231 I CB 2.124 39.816 38.000 -0.513 0.000 1.251 231 I HN 0.581 nan 8.210 nan 0.000 0.424 232 A N 4.067 127.061 122.820 0.290 0.000 2.337 232 A HA 0.912 5.232 4.320 -0.000 0.000 0.331 232 A C -0.124 177.513 177.584 0.089 0.000 1.137 232 A CA -0.455 51.663 52.037 0.136 0.000 0.807 232 A CB 1.502 20.439 19.000 -0.106 0.000 1.250 232 A HN 0.905 nan 8.150 nan 0.000 0.468 233 T N -1.326 113.284 114.554 0.093 0.000 2.916 233 T HA 0.658 5.008 4.350 -0.000 0.000 0.298 233 T C -0.180 174.542 174.700 0.037 0.000 1.031 233 T CA 0.009 62.161 62.100 0.086 0.000 0.993 233 T CB 1.540 70.534 68.868 0.211 0.000 1.045 233 T HN 1.400 nan 8.240 nan 0.000 0.454 234 G N 1.222 110.013 108.800 -0.015 0.000 2.468 234 G HA2 0.513 4.473 3.960 -0.000 0.000 0.320 234 G HA3 0.513 4.473 3.960 -0.000 0.000 0.320 234 G C -0.005 174.841 174.900 -0.089 0.000 1.137 234 G CA -0.569 44.491 45.100 -0.067 0.000 0.984 234 G HN 1.042 nan 8.290 nan 0.000 0.462 235 C N 2.643 121.908 119.300 -0.059 0.000 2.347 235 C HA 0.475 4.935 4.460 -0.000 0.000 0.366 235 C C 2.092 176.966 174.990 -0.193 0.000 1.241 235 C CA -0.592 58.383 59.018 -0.072 0.000 2.360 235 C CB 1.455 29.229 27.740 0.056 0.000 2.290 235 C HN 0.880 nan 8.230 nan 0.000 0.587 236 K N 0.570 120.842 120.400 -0.215 0.000 2.296 236 K HA -0.074 4.246 4.320 -0.000 0.000 0.200 236 K C 1.000 177.502 176.600 -0.164 0.000 1.048 236 K CA 1.797 57.921 56.287 -0.271 0.000 0.966 236 K CB -0.152 32.198 32.500 -0.251 0.000 0.754 236 K HN 0.851 nan 8.250 nan 0.000 0.466 237 D N -0.436 119.899 120.400 -0.108 0.000 2.371 237 D HA 0.004 4.644 4.640 -0.000 0.000 0.234 237 D C 0.896 177.156 176.300 -0.067 0.000 1.049 237 D CA 0.773 54.729 54.000 -0.075 0.000 0.907 237 D CB -0.138 40.627 40.800 -0.059 0.000 0.891 237 D HN 0.332 nan 8.370 nan 0.000 0.531 238 G N -0.083 108.666 108.800 -0.085 0.000 2.147 238 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.244 238 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.244 238 G C -0.001 174.889 174.900 -0.017 0.000 1.005 238 G CA -0.155 44.918 45.100 -0.046 0.000 0.713 238 G HN 0.492 nan 8.290 nan 0.000 0.515 239 R N -0.748 119.721 120.500 -0.052 0.000 2.621 239 R HA 0.650 4.990 4.340 -0.000 0.000 0.292 239 R C 0.144 176.395 176.300 -0.082 0.000 0.969 239 R CA -0.933 55.129 56.100 -0.064 0.000 0.887 239 R CB 1.590 31.823 30.300 -0.110 0.000 1.180 239 R HN 0.232 nan 8.270 nan 0.000 0.450 240 I N 2.820 123.328 120.570 -0.103 0.000 2.396 240 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 240 I C 0.093 176.077 176.117 -0.221 0.000 0.999 240 I CA -0.439 60.761 61.300 -0.166 0.000 1.310 240 I CB 1.127 38.953 38.000 -0.289 0.000 1.404 240 I HN 0.366 nan 8.210 nan 0.000 0.496 241 R N 6.021 126.422 120.500 -0.166 0.000 2.686 241 R HA 0.723 5.063 4.340 -0.000 0.000 0.283 241 R C -1.320 174.876 176.300 -0.173 0.000 0.978 241 R CA -0.599 55.363 56.100 -0.230 0.000 0.897 241 R CB 2.465 32.697 30.300 -0.112 0.000 1.192 241 R HN 0.507 nan 8.270 nan 0.000 0.457 242 I N 3.058 123.403 120.570 -0.374 0.000 2.447 242 I HA 0.382 4.552 4.170 -0.000 0.000 0.287 242 I C -1.106 174.834 176.117 -0.295 0.000 1.023 242 I CA -0.601 60.563 61.300 -0.226 0.000 1.083 242 I CB 1.224 38.971 38.000 -0.422 0.000 1.245 242 I HN 0.349 nan 8.210 nan 0.000 0.434 243 F N 4.908 124.792 119.950 -0.111 0.000 2.436 243 F HA 0.456 4.983 4.527 -0.000 0.000 0.340 243 F C 0.377 176.122 175.800 -0.093 0.000 1.113 243 F CA -0.877 57.061 58.000 -0.104 0.000 1.022 243 F CB 1.431 40.362 39.000 -0.116 0.000 1.128 243 F HN 0.295 nan 8.300 nan 0.000 0.466 244 K N 4.510 124.942 120.400 0.054 0.000 2.234 244 K HA 0.630 4.950 4.320 -0.000 0.000 0.277 244 K C -1.239 175.377 176.600 0.026 0.000 1.038 244 K CA -0.273 56.021 56.287 0.012 0.000 0.888 244 K CB 0.576 32.998 32.500 -0.129 0.000 1.091 244 K HN 0.692 nan 8.250 nan 0.000 0.467 245 I N 3.823 124.422 120.570 0.048 0.000 2.382 245 I HA 0.206 4.376 4.170 -0.000 0.000 0.286 245 I C -0.481 175.701 176.117 0.109 0.000 1.002 245 I CA -0.598 60.738 61.300 0.060 0.000 1.135 245 I CB 2.129 40.143 38.000 0.023 0.000 1.288 245 I HN 0.553 nan 8.210 nan 0.000 0.448 246 T N 4.959 119.572 114.554 0.098 0.000 2.885 246 T HA 0.396 4.746 4.350 -0.000 0.000 0.285 246 T C -0.581 174.206 174.700 0.146 0.000 1.019 246 T CA -0.763 61.420 62.100 0.137 0.000 1.010 246 T CB 1.521 70.464 68.868 0.125 0.000 1.022 246 T HN 0.643 nan 8.240 nan 0.000 0.466 247 E N 2.027 122.332 120.200 0.175 0.000 2.145 247 E HA 0.583 4.933 4.350 -0.000 0.000 0.262 247 E C -0.749 175.939 176.600 0.147 0.000 0.883 247 E CA -0.959 55.530 56.400 0.149 0.000 0.748 247 E CB 1.811 31.604 29.700 0.154 0.000 1.140 247 E HN 0.390 nan 8.360 nan 0.000 0.417 292 L N 2.178 123.444 121.223 0.071 0.000 2.292 292 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 292 L C 0.427 177.334 176.870 0.062 0.000 1.065 292 L CA -0.156 54.733 54.840 0.082 0.000 0.806 292 L CB 1.520 43.634 42.059 0.091 0.000 1.175 292 L HN -0.084 nan 8.230 nan 0.000 0.431 293 Q N 1.610 121.450 119.800 0.068 0.000 2.205 293 Q HA 0.639 4.979 4.340 -0.000 0.000 0.249 293 Q C -1.277 174.752 176.000 0.049 0.000 0.948 293 Q CA -0.678 55.157 55.803 0.052 0.000 0.895 293 Q CB 2.755 31.526 28.738 0.054 0.000 1.249 293 Q HN 0.394 nan 8.270 nan 0.000 0.458 294 V N 2.129 122.070 119.914 0.044 0.000 2.532 294 V HA 0.286 4.406 4.120 -0.000 0.000 0.294 294 V C -0.827 175.302 176.094 0.059 0.000 1.036 294 V CA -0.659 61.680 62.300 0.064 0.000 0.876 294 V CB 1.764 33.633 31.823 0.077 0.000 1.012 294 V HN 0.731 nan 8.190 nan 0.000 0.432 295 E N 2.764 122.986 120.200 0.037 0.000 2.212 295 E HA 0.603 4.953 4.350 -0.000 0.000 0.270 295 E C -1.313 175.242 176.600 -0.074 0.000 0.956 295 E CA -1.051 55.335 56.400 -0.025 0.000 0.825 295 E CB 2.892 32.553 29.700 -0.066 0.000 1.167 295 E HN 0.473 nan 8.360 nan 0.000 0.400 296 L N 3.629 124.741 121.223 -0.185 0.000 2.287 296 L HA 0.260 4.600 4.340 -0.000 0.000 0.287 296 L C -0.232 176.457 176.870 -0.302 0.000 1.022 296 L CA 0.204 54.782 54.840 -0.436 0.000 0.814 296 L CB 0.690 42.462 42.059 -0.477 0.000 1.217 296 L HN 0.683 nan 8.230 nan 0.000 0.420 297 L N 2.106 123.154 121.223 -0.292 0.000 2.189 297 L HA 0.288 4.628 4.340 -0.000 0.000 0.199 297 L C 0.438 177.225 176.870 -0.138 0.000 1.074 297 L CA 0.393 55.151 54.840 -0.137 0.000 0.783 297 L CB -0.052 42.004 42.059 -0.005 0.000 0.955 297 L HN 0.668 nan 8.230 nan 0.000 0.460 298 S N -1.391 114.167 115.700 -0.235 0.000 2.618 298 S HA 0.515 4.985 4.470 -0.000 0.000 0.277 298 S C -1.048 173.262 174.600 -0.484 0.000 1.138 298 S CA -0.777 57.251 58.200 -0.287 0.000 0.844 298 S CB 2.742 65.916 63.200 -0.044 0.000 1.127 298 S HN 0.063 nan 8.310 nan 0.000 0.474 299 E N 0.820 120.606 120.200 -0.689 0.000 2.308 299 E HA 0.452 4.802 4.350 -0.000 0.000 0.275 299 E C -1.693 174.374 176.600 -0.889 0.000 0.890 299 E CA -0.734 55.309 56.400 -0.595 0.000 0.754 299 E CB 1.584 31.044 29.700 -0.400 0.000 1.207 299 E HN 0.570 nan 8.360 nan 0.000 0.426 300 H N 1.909 120.839 119.070 -0.234 0.000 2.966 300 H HA 0.116 4.672 4.556 -0.000 0.000 0.347 300 H C -0.783 174.499 175.328 -0.076 0.000 1.048 300 H CA -0.498 55.451 56.048 -0.166 0.000 1.295 300 H CB 1.627 31.164 29.762 -0.375 0.000 1.744 300 H HN 0.649 nan 8.280 nan 0.000 0.513 301 D N 1.031 121.484 120.400 0.089 0.000 2.398 301 D HA -0.021 4.619 4.640 -0.000 0.000 0.210 301 D C 0.153 176.515 176.300 0.103 0.000 1.094 301 D CA -0.136 53.908 54.000 0.074 0.000 0.839 301 D CB 0.326 41.142 40.800 0.027 0.000 0.963 301 D HN 0.313 nan 8.370 nan 0.000 0.506 302 D N 1.022 121.497 120.400 0.126 0.000 2.311 302 D HA -0.215 4.425 4.640 -0.000 0.000 0.204 302 D C 1.564 177.843 176.300 -0.035 0.000 1.000 302 D CA 1.176 55.205 54.000 0.049 0.000 0.910 302 D CB -0.169 40.671 40.800 0.067 0.000 0.900 302 D HN 0.429 nan 8.370 nan 0.000 0.463 303 H N 0.092 119.230 119.070 0.114 0.000 2.512 303 H HA 0.068 4.624 4.556 -0.000 0.000 0.279 303 H C 0.320 175.680 175.328 0.054 0.000 0.999 303 H CA 0.638 56.736 56.048 0.084 0.000 1.283 303 H CB 0.072 29.881 29.762 0.078 0.000 1.421 303 H HN 0.080 nan 8.280 nan 0.000 0.554 304 N N 1.038 119.822 118.700 0.140 0.000 2.629 304 N HA -0.154 4.586 4.740 -0.000 0.000 0.278 304 N C 0.508 176.067 175.510 0.081 0.000 1.102 304 N CA 1.406 54.506 53.050 0.083 0.000 0.759 304 N CB -1.008 37.516 38.487 0.062 0.000 0.911 304 N HN 0.741 nan 8.380 nan 0.000 0.553 305 G N -0.160 108.677 108.800 0.061 0.000 2.369 305 G HA2 0.086 4.046 3.960 -0.000 0.000 0.295 305 G HA3 0.086 4.046 3.960 -0.000 0.000 0.295 305 G C -1.410 173.475 174.900 -0.024 0.000 1.298 305 G CA -0.948 44.172 45.100 0.033 0.000 0.940 305 G HN 0.224 nan 8.290 nan 0.000 0.536 306 E N -0.715 119.424 120.200 -0.101 0.000 2.392 306 E HA 0.382 4.732 4.350 -0.000 0.000 0.264 306 E C -0.087 176.295 176.600 -0.362 0.000 1.024 306 E CA -0.395 55.820 56.400 -0.308 0.000 0.903 306 E CB 1.801 31.151 29.700 -0.583 0.000 0.963 306 E HN 0.332 nan 8.360 nan 0.000 0.432 307 V N 3.631 123.322 119.914 -0.371 0.000 2.334 307 V HA 0.022 4.142 4.120 -0.000 0.000 0.267 307 V C 0.064 175.956 176.094 -0.337 0.000 1.040 307 V CA -0.350 61.759 62.300 -0.318 0.000 0.866 307 V CB 0.015 31.715 31.823 -0.204 0.000 1.019 307 V HN 0.811 nan 8.190 nan 0.000 0.468 308 W N 2.439 123.671 121.300 -0.114 0.000 2.481 308 W HA 0.102 4.762 4.660 -0.000 0.000 0.293 308 W C 1.484 177.976 176.519 -0.045 0.000 1.201 308 W CA 0.708 58.016 57.345 -0.062 0.000 1.328 308 W CB 0.297 29.727 29.460 -0.050 0.000 1.112 308 W HN 0.537 nan 8.180 nan 0.000 0.546 309 S N 0.140 115.935 115.700 0.159 0.000 2.500 309 S HA 0.629 5.099 4.470 -0.000 0.000 0.301 309 S C -1.258 173.361 174.600 0.033 0.000 1.092 309 S CA -0.696 57.565 58.200 0.101 0.000 1.030 309 S CB 1.290 64.551 63.200 0.103 0.000 1.031 309 S HN -0.216 nan 8.310 nan 0.000 0.483 310 V N 3.917 123.843 119.914 0.021 0.000 2.525 310 V HA 0.770 4.890 4.120 -0.000 0.000 0.299 310 V C -0.426 175.650 176.094 -0.031 0.000 1.034 310 V CA -0.215 62.056 62.300 -0.048 0.000 0.863 310 V CB 1.834 33.610 31.823 -0.080 0.000 0.999 310 V HN 0.959 nan 8.190 nan 0.000 0.423 311 S N 5.122 120.775 115.700 -0.079 0.000 2.595 311 S HA 0.799 5.269 4.470 -0.000 0.000 0.281 311 S C -1.682 172.877 174.600 -0.068 0.000 1.117 311 S CA -0.499 57.708 58.200 0.012 0.000 0.873 311 S CB 1.582 64.842 63.200 0.100 0.000 1.108 311 S HN 0.561 nan 8.310 nan 0.000 0.477 312 W N 1.464 122.851 121.300 0.144 0.000 2.762 312 W HA 0.516 5.176 4.660 0.000 0.000 0.355 312 W C 0.748 177.339 176.519 0.120 0.000 1.124 312 W CA -0.744 56.686 57.345 0.142 0.000 1.141 312 W CB 1.109 30.660 29.460 0.151 0.000 1.432 312 W HN 0.802 nan 8.180 nan 0.000 0.586 313 N N 0.320 119.310 118.700 0.482 0.000 2.263 313 N HA 0.037 4.777 4.740 -0.000 0.000 0.239 313 N C 0.932 176.560 175.510 0.197 0.000 1.317 313 N CA -0.225 52.990 53.050 0.274 0.000 0.909 313 N CB 0.531 39.187 38.487 0.281 0.000 1.171 313 N HN 0.516 nan 8.380 nan 0.000 0.492 314 L N -0.784 120.498 121.223 0.098 0.000 2.375 314 L HA 0.176 4.516 4.340 -0.000 0.000 0.215 314 L C 1.609 178.505 176.870 0.044 0.000 1.108 314 L CA 1.250 56.114 54.840 0.040 0.000 0.830 314 L CB -0.644 41.389 42.059 -0.043 0.000 0.959 314 L HN 0.622 nan 8.230 nan 0.000 0.457 315 T N -4.154 110.440 114.554 0.066 0.000 3.069 315 T HA 0.431 4.781 4.350 -0.000 0.000 0.252 315 T C 1.398 176.130 174.700 0.054 0.000 1.053 315 T CA 0.146 62.279 62.100 0.054 0.000 0.964 315 T CB -0.203 68.700 68.868 0.058 0.000 1.005 315 T HN 0.672 nan 8.240 nan 0.000 0.532 316 G N 0.981 109.841 108.800 0.100 0.000 2.221 316 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.265 316 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.265 316 G C 0.600 175.617 174.900 0.195 0.000 1.041 316 G CA 0.581 45.709 45.100 0.047 0.000 0.807 316 G HN 0.509 nan 8.290 nan 0.000 0.502 317 T N -0.482 114.233 114.554 0.269 0.000 3.040 317 T HA 0.391 4.741 4.350 -0.000 0.000 0.252 317 T C 1.071 175.987 174.700 0.359 0.000 1.064 317 T CA 0.930 63.187 62.100 0.261 0.000 1.110 317 T CB 0.271 69.234 68.868 0.159 0.000 0.921 317 T HN 0.451 nan 8.240 nan 0.000 0.480 318 I N 1.513 122.331 120.570 0.413 0.000 2.608 318 I HA 0.525 4.695 4.170 -0.000 0.000 0.295 318 I C -1.450 174.900 176.117 0.388 0.000 1.049 318 I CA -1.255 60.262 61.300 0.361 0.000 1.063 318 I CB 2.517 40.646 38.000 0.216 0.000 1.248 318 I HN -0.027 nan 8.210 nan 0.000 0.424 319 L N 5.661 127.009 121.223 0.207 0.000 2.365 319 L HA 0.673 5.013 4.340 -0.000 0.000 0.273 319 L C -0.248 176.636 176.870 0.024 0.000 1.000 319 L CA 0.081 54.769 54.840 -0.253 0.000 0.819 319 L CB 1.953 43.543 42.059 -0.782 0.000 1.284 319 L HN 0.706 nan 8.230 nan 0.000 0.418 320 S N 2.315 117.984 115.700 -0.050 0.000 2.578 320 S HA 0.962 5.432 4.470 -0.000 0.000 0.301 320 S C -0.608 174.043 174.600 0.084 0.000 1.091 320 S CA -0.091 58.171 58.200 0.103 0.000 1.032 320 S CB 1.579 64.827 63.200 0.081 0.000 1.064 320 S HN 1.024 nan 8.310 nan 0.000 0.508 321 S N 0.514 116.350 115.700 0.227 0.000 2.540 321 S HA 0.874 5.344 4.470 -0.000 0.000 0.275 321 S C -0.754 173.958 174.600 0.186 0.000 1.123 321 S CA -0.735 57.580 58.200 0.193 0.000 0.907 321 S CB 1.231 64.627 63.200 0.327 0.000 1.081 321 S HN 1.715 nan 8.310 nan 0.000 0.476 322 A N 1.334 124.131 122.820 -0.037 0.000 2.475 322 A HA 1.057 5.377 4.320 -0.000 0.000 0.301 322 A C 0.140 177.573 177.584 -0.253 0.000 1.059 322 A CA -0.379 51.612 52.037 -0.077 0.000 0.710 322 A CB 1.444 20.467 19.000 0.040 0.000 1.288 322 A HN 1.891 nan 8.150 nan 0.000 0.408 323 G N -0.660 108.021 108.800 -0.199 0.000 2.731 323 G HA2 0.466 4.426 3.960 -0.000 0.000 0.309 323 G HA3 0.466 4.426 3.960 -0.000 0.000 0.309 323 G C -0.409 174.580 174.900 0.149 0.000 1.273 323 G CA 0.081 45.153 45.100 -0.047 0.000 0.798 323 G HN 0.405 nan 8.290 nan 0.000 0.509 324 D N 0.746 121.260 120.400 0.189 0.000 2.116 324 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 324 D C 1.955 178.335 176.300 0.133 0.000 0.998 324 D CA 1.930 56.040 54.000 0.183 0.000 0.836 324 D CB -0.217 40.678 40.800 0.157 0.000 0.951 324 D HN 0.552 nan 8.370 nan 0.000 0.449 325 D N 0.076 120.567 120.400 0.151 0.000 2.411 325 D HA -0.039 4.601 4.640 -0.000 0.000 0.226 325 D C 1.379 177.746 176.300 0.113 0.000 0.988 325 D CA 1.062 55.143 54.000 0.136 0.000 0.938 325 D CB -0.855 40.047 40.800 0.169 0.000 0.883 325 D HN 0.276 nan 8.370 nan 0.000 0.525 326 G N -0.231 108.633 108.800 0.107 0.000 2.249 326 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.273 326 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.273 326 G C -0.131 174.817 174.900 0.080 0.000 1.036 326 G CA 0.472 45.614 45.100 0.071 0.000 0.824 326 G HN 0.564 nan 8.290 nan 0.000 0.504 327 K N -1.098 119.385 120.400 0.138 0.000 2.426 327 K HA 0.699 5.019 4.320 -0.000 0.000 0.251 327 K C -0.503 176.233 176.600 0.225 0.000 0.941 327 K CA -1.023 55.351 56.287 0.146 0.000 0.808 327 K CB 3.052 35.629 32.500 0.129 0.000 1.265 327 K HN 0.033 nan 8.250 nan 0.000 0.432 328 V N 2.476 122.481 119.914 0.153 0.000 2.459 328 V HA 0.458 4.578 4.120 -0.000 0.000 0.295 328 V C -0.442 175.725 176.094 0.121 0.000 1.029 328 V CA -0.783 61.615 62.300 0.163 0.000 0.874 328 V CB 1.461 33.336 31.823 0.088 0.000 0.985 328 V HN 0.631 nan 8.190 nan 0.000 0.438 329 R N 4.294 124.903 120.500 0.181 0.000 2.599 329 R HA 0.722 5.062 4.340 -0.000 0.000 0.295 329 R C -1.370 174.892 176.300 -0.064 0.000 0.963 329 R CA -0.683 55.398 56.100 -0.032 0.000 0.883 329 R CB 2.049 32.309 30.300 -0.066 0.000 1.171 329 R HN 0.573 nan 8.270 nan 0.000 0.450 330 L N 2.629 123.679 121.223 -0.288 0.000 2.307 330 L HA 0.531 4.871 4.340 -0.000 0.000 0.284 330 L C -1.080 175.558 176.870 -0.386 0.000 1.023 330 L CA -0.647 54.103 54.840 -0.151 0.000 0.810 330 L CB 1.040 43.057 42.059 -0.070 0.000 1.231 330 L HN 0.456 nan 8.230 nan 0.000 0.423 331 W N 2.947 124.267 121.300 0.033 0.000 2.702 331 W HA 0.579 5.239 4.660 -0.000 0.000 0.331 331 W C -0.202 176.446 176.519 0.214 0.000 1.049 331 W CA -0.656 56.752 57.345 0.106 0.000 1.230 331 W CB 1.474 31.014 29.460 0.133 0.000 1.408 331 W HN 0.171 nan 8.180 nan 0.000 0.492 332 K N 1.545 122.132 120.400 0.311 0.000 2.281 332 K HA 0.841 5.161 4.320 -0.000 0.000 0.242 332 K C -0.538 175.965 176.600 -0.161 0.000 0.971 332 K CA -1.080 55.294 56.287 0.145 0.000 0.834 332 K CB 2.287 34.823 32.500 0.060 0.000 1.181 332 K HN 0.557 nan 8.250 nan 0.000 0.435 333 A N 1.286 123.840 122.820 -0.443 0.000 2.310 333 A HA 0.446 4.766 4.320 -0.000 0.000 0.299 333 A C 0.170 177.582 177.584 -0.286 0.000 1.147 333 A CA -0.389 51.148 52.037 -0.835 0.000 0.818 333 A CB 0.220 18.693 19.000 -0.878 0.000 1.096 333 A HN 0.690 nan 8.150 nan 0.000 0.495 334 T N 0.192 114.627 114.554 -0.198 0.000 2.732 334 T HA 0.146 4.496 4.350 -0.000 0.000 0.287 334 T C 0.859 175.589 174.700 0.050 0.000 0.993 334 T CA 0.228 62.317 62.100 -0.019 0.000 0.966 334 T CB 0.118 69.001 68.868 0.026 0.000 1.047 334 T HN 0.549 nan 8.240 nan 0.000 0.527 335 Y N 1.034 121.321 120.300 -0.023 0.000 2.439 335 Y HA -0.037 4.513 4.550 -0.000 0.000 0.292 335 Y C 2.569 178.477 175.900 0.013 0.000 1.130 335 Y CA 1.260 59.362 58.100 0.003 0.000 1.254 335 Y CB -0.486 37.981 38.460 0.012 0.000 1.000 335 Y HN 0.658 nan 8.280 nan 0.000 0.554 336 S N -1.197 114.530 115.700 0.045 0.000 2.558 336 S HA 0.055 4.525 4.470 -0.000 0.000 0.217 336 S C 0.920 175.494 174.600 -0.042 0.000 0.975 336 S CA 0.582 58.772 58.200 -0.017 0.000 0.912 336 S CB -0.241 62.980 63.200 0.035 0.000 0.776 336 S HN 0.571 nan 8.310 nan 0.000 0.526 337 N N 0.564 119.234 118.700 -0.049 0.000 2.952 337 N HA -0.147 4.593 4.740 -0.000 0.000 0.245 337 N C -0.346 175.174 175.510 0.016 0.000 1.029 337 N CA 1.187 54.206 53.050 -0.051 0.000 0.870 337 N CB -1.408 37.036 38.487 -0.072 0.000 1.121 337 N HN 0.783 nan 8.380 nan 0.000 0.559 338 E N -0.479 119.734 120.200 0.022 0.000 2.359 338 E HA 0.610 4.960 4.350 -0.000 0.000 0.255 338 E C -0.829 175.846 176.600 0.125 0.000 1.191 338 E CA -0.104 56.378 56.400 0.137 0.000 0.952 338 E CB 0.329 30.096 29.700 0.112 0.000 1.152 338 E HN 0.119 nan 8.360 nan 0.000 0.496 339 F N 0.742 120.812 119.950 0.199 0.000 2.520 339 F HA 0.460 4.987 4.527 -0.000 0.000 0.322 339 F C 0.134 176.114 175.800 0.301 0.000 1.103 339 F CA -0.641 57.509 58.000 0.250 0.000 0.926 339 F CB 1.916 41.053 39.000 0.228 0.000 1.154 339 F HN 0.260 nan 8.300 nan 0.000 0.453 340 K N 2.276 122.887 120.400 0.351 0.000 2.316 340 K HA 0.447 4.766 4.320 -0.000 0.000 0.251 340 K C -1.220 175.405 176.600 0.042 0.000 0.934 340 K CA -0.738 55.676 56.287 0.211 0.000 0.802 340 K CB 1.764 34.308 32.500 0.073 0.000 1.171 340 K HN 0.771 nan 8.250 nan 0.000 0.426 341 C N 7.034 126.111 119.300 -0.371 0.000 2.520 341 C HA 0.177 4.637 4.460 -0.000 0.000 0.369 341 C C 1.524 176.225 174.990 -0.481 0.000 1.244 341 C CA -0.499 57.934 59.018 -0.975 0.000 1.677 341 C CB -1.530 25.430 27.740 -1.300 0.000 2.324 341 C HN 0.962 nan 8.230 nan 0.000 0.557 342 M N 4.970 124.350 119.600 -0.366 0.000 2.561 342 M HA 0.244 4.723 4.480 -0.000 0.000 0.238 342 M C 0.387 176.569 176.300 -0.196 0.000 1.131 342 M CA 0.413 55.591 55.300 -0.202 0.000 1.046 342 M CB -0.232 32.305 32.600 -0.105 0.000 1.532 342 M HN 0.638 nan 8.290 nan 0.000 0.497 343 S N -1.517 114.017 115.700 -0.277 0.000 2.683 343 S HA 0.528 4.998 4.470 -0.000 0.000 0.278 343 S C -1.078 173.386 174.600 -0.226 0.000 1.059 343 S CA -1.166 56.913 58.200 -0.201 0.000 0.847 343 S CB 1.336 64.463 63.200 -0.121 0.000 1.078 343 S HN 0.042 nan 8.310 nan 0.000 0.456 344 V N 2.326 122.148 119.914 -0.154 0.000 2.380 344 V HA 0.473 4.593 4.120 -0.000 0.000 0.286 344 V C -0.450 175.609 176.094 -0.059 0.000 1.015 344 V CA -0.487 61.741 62.300 -0.120 0.000 0.834 344 V CB 1.006 32.755 31.823 -0.124 0.000 1.009 344 V HN 0.851 nan 8.190 nan 0.000 0.428 345 I N 3.564 124.116 120.570 -0.030 0.000 2.577 345 I HA 0.655 4.825 4.170 -0.000 0.000 0.300 345 I C 0.477 176.598 176.117 0.008 0.000 0.990 345 I CA 0.004 61.299 61.300 -0.008 0.000 1.283 345 I CB 1.925 39.927 38.000 0.003 0.000 1.411 345 I HN 0.596 nan 8.210 nan 0.000 0.515 346 T N 0.000 114.557 114.554 0.006 0.000 3.816 346 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 346 T CA 0.000 62.107 62.100 0.012 0.000 1.349 346 T CB 0.000 68.873 68.868 0.009 0.000 0.612 346 T HN 0.000 nan 8.240 nan 0.000 0.658