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 3mw0_1_A DATA FIRST_RESID 2 DATA SEQUENCE APDEITTAWP VNVGPLNPHL YTPNQMFAQS MVYEPLVKYQ ADGSVIPWLA DATA SEQUENCE KSWTHSEDGK TWTFTLRDDV KFSNGEPFDA EAAAENFRAV LDNRQRHAWL DATA SEQUENCE ELANQIVDVK ALSKTELQIT LKSAYYPFLQ ELALPRPFRF IAPSQFKNHE DATA SEQUENCE TMNGIKAPIG TGPWILQESK LNQYDVFVRN ENYWGEKPAI KKITFNVIPD DATA SEQUENCE PTTRAVAFET GDIDLLYGNE GLLPLDTFAR FSQNPAYHTQ LSQPIETVML DATA SEQUENCE ALNTAKAPTN ELAVREALNY AVNKKSLIDN ALYGTQQVAD TLFAPSVPYA DATA SEQUENCE NLGLKPSQYD PQKAKALLEK AGWTLPAGKD IREKNGQPLR IELSFIGTDA DATA SEQUENCE LSKSMAEIIQ ADMRQIGADV SLIGEEESSI YARQRDGRFG MIFHRTWGAP DATA SEQUENCE YDPHAFLSSM RVPSHADFQA QQGLADKPLI DKEIGEVLAT HDETQRQALY DATA SEQUENCE RDILTRLHDE AVYLPISYIS MMVVSKPELG NIPYAPIATE IPFEQIKP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.010 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 3 P HA 0.153 nan 4.420 nan 0.000 0.252 3 P C -0.038 177.267 177.300 0.009 0.000 1.218 3 P CA 1.115 64.215 63.100 -0.000 0.000 0.807 3 P CB 0.154 31.855 31.700 0.001 0.000 1.072 4 D N -0.499 119.909 120.400 0.014 0.000 2.559 4 D HA 0.097 4.763 4.640 0.044 0.000 0.234 4 D C -0.223 176.096 176.300 0.031 0.000 1.226 4 D CA -0.192 53.826 54.000 0.029 0.000 0.830 4 D CB -0.058 40.763 40.800 0.034 0.000 1.028 4 D HN 0.157 nan 8.370 nan 0.000 0.492 5 E N 0.886 121.090 120.200 0.006 0.000 2.224 5 E HA 0.507 4.884 4.350 0.044 0.000 0.265 5 E C -0.211 176.364 176.600 -0.041 0.000 0.878 5 E CA -0.865 55.525 56.400 -0.016 0.000 0.759 5 E CB 2.625 32.311 29.700 -0.023 0.000 1.164 5 E HN 0.298 nan 8.360 nan 0.000 0.414 6 I N -1.216 119.305 120.570 -0.081 0.000 2.740 6 I HA 0.647 4.843 4.170 0.044 0.000 0.303 6 I C -0.644 175.371 176.117 -0.169 0.000 1.044 6 I CA -0.622 60.617 61.300 -0.102 0.000 1.064 6 I CB 2.375 40.325 38.000 -0.083 0.000 1.249 6 I HN 0.182 nan 8.210 nan 0.000 0.433 7 T N 3.043 117.516 114.554 -0.135 0.000 2.807 7 T HA 0.542 4.919 4.350 0.044 0.000 0.279 7 T C -0.250 174.368 174.700 -0.138 0.000 0.993 7 T CA -0.401 61.606 62.100 -0.155 0.000 0.970 7 T CB 1.748 70.561 68.868 -0.090 0.000 0.950 7 T HN 0.873 nan 8.240 nan 0.000 0.441 8 T N 0.849 115.265 114.554 -0.230 0.000 2.604 8 T HA 0.875 5.251 4.350 0.044 0.000 0.267 8 T C -1.588 173.106 174.700 -0.009 0.000 0.923 8 T CA -0.330 61.692 62.100 -0.129 0.000 1.077 8 T CB 1.284 70.022 68.868 -0.216 0.000 1.392 8 T HN 0.858 nan 8.240 nan 0.000 0.531 9 A N 0.140 123.052 122.820 0.153 0.000 2.587 9 A HA 0.744 5.091 4.320 0.044 0.000 0.293 9 A C -2.037 175.868 177.584 0.536 0.000 1.087 9 A CA -0.710 51.506 52.037 0.297 0.000 0.692 9 A CB 1.438 20.551 19.000 0.189 0.000 1.291 9 A HN 0.721 nan 8.150 nan 0.000 0.407 10 W N 1.356 122.804 121.300 0.246 0.000 3.217 10 W HA 0.413 5.099 4.660 0.043 0.000 0.323 10 W C -2.710 173.906 176.519 0.161 0.000 1.216 10 W CA -1.752 55.727 57.345 0.223 0.000 1.194 10 W CB 2.342 32.004 29.460 0.337 0.000 1.397 10 W HN 0.522 nan 8.180 nan 0.000 0.537 11 P HA -0.128 nan 4.420 nan 0.000 0.220 11 P C 0.377 177.679 177.300 0.003 0.000 1.148 11 P CA 1.557 64.539 63.100 -0.197 0.000 0.803 11 P CB 0.288 31.789 31.700 -0.332 0.000 0.782 12 V N -5.265 114.743 119.914 0.157 0.000 3.158 12 V HA 0.490 4.636 4.120 0.044 0.000 0.311 12 V C -0.222 176.090 176.094 0.364 0.000 1.181 12 V CA -1.545 60.897 62.300 0.236 0.000 1.054 12 V CB 1.022 32.961 31.823 0.192 0.000 1.085 12 V HN -0.276 nan 8.190 nan 0.000 0.446 13 N N -0.149 118.678 118.700 0.211 0.000 2.326 13 N HA 0.321 5.088 4.740 0.044 0.000 0.239 13 N C 1.150 176.725 175.510 0.108 0.000 1.301 13 N CA 0.308 53.448 53.050 0.150 0.000 0.909 13 N CB 1.052 39.573 38.487 0.056 0.000 1.156 13 N HN 0.863 nan 8.380 nan 0.000 0.462 14 V N -2.005 117.902 119.914 -0.011 0.000 3.041 14 V HA 0.283 4.429 4.120 0.044 0.000 0.260 14 V C 1.027 177.053 176.094 -0.115 0.000 1.105 14 V CA 0.829 63.034 62.300 -0.159 0.000 1.125 14 V CB -1.638 30.046 31.823 -0.232 0.000 0.730 14 V HN 0.895 nan 8.190 nan 0.000 0.479 15 G N 0.361 109.128 108.800 -0.054 0.000 2.660 15 G HA2 -0.121 3.865 3.960 0.044 0.000 0.247 15 G HA3 -0.121 3.865 3.960 0.044 0.000 0.247 15 G C -1.643 173.223 174.900 -0.056 0.000 1.328 15 G CA -0.227 44.846 45.100 -0.045 0.000 0.884 15 G HN 0.318 nan 8.290 nan 0.000 0.531 16 P HA 0.202 nan 4.420 nan 0.000 0.233 16 P C 1.137 178.421 177.300 -0.027 0.000 1.167 16 P CA 0.928 64.003 63.100 -0.042 0.000 0.770 16 P CB -0.056 31.620 31.700 -0.039 0.000 0.837 17 L N -2.205 119.003 121.223 -0.024 0.000 3.548 17 L HA -0.193 4.173 4.340 0.044 0.000 0.443 17 L C 0.157 177.073 176.870 0.076 0.000 1.286 17 L CA -0.303 54.566 54.840 0.048 0.000 0.863 17 L CB -2.283 39.826 42.059 0.084 0.000 1.734 17 L HN 0.238 nan 8.230 nan 0.000 0.873 18 N N 2.656 121.315 118.700 -0.069 0.000 2.470 18 N HA 0.184 4.950 4.740 0.044 0.000 0.268 18 N C -0.975 174.311 175.510 -0.374 0.000 1.136 18 N CA -1.577 51.346 53.050 -0.211 0.000 0.961 18 N CB 1.268 39.644 38.487 -0.186 0.000 1.067 18 N HN 0.082 nan 8.380 nan 0.000 0.468 19 P HA -0.027 nan 4.420 nan 0.000 0.237 19 P C -0.109 176.838 177.300 -0.588 0.000 1.178 19 P CA 1.198 63.761 63.100 -0.894 0.000 0.766 19 P CB 0.091 30.853 31.700 -1.563 0.000 0.876 20 H N -2.027 116.786 119.070 -0.429 0.000 2.755 20 H HA 0.328 4.910 4.556 0.044 0.000 0.273 20 H C 0.919 176.000 175.328 -0.412 0.000 1.055 20 H CA -0.498 55.293 56.048 -0.428 0.000 1.191 20 H CB 0.499 30.039 29.762 -0.369 0.000 1.536 20 H HN 0.050 nan 8.280 nan 0.000 0.529 21 L N -0.361 120.658 121.223 -0.341 0.000 2.271 21 L HA 0.358 4.724 4.340 0.044 0.000 0.265 21 L C -0.434 176.127 176.870 -0.514 0.000 1.013 21 L CA -1.053 53.561 54.840 -0.375 0.000 0.820 21 L CB 1.330 43.293 42.059 -0.160 0.000 1.352 21 L HN 0.099 nan 8.230 nan 0.000 0.443 22 Y N -1.055 119.225 120.300 -0.033 0.000 3.288 22 Y HA 0.194 4.770 4.550 0.044 0.000 0.346 22 Y C 0.979 176.843 175.900 -0.060 0.000 1.333 22 Y CA -0.226 57.839 58.100 -0.059 0.000 0.853 22 Y CB -0.093 38.317 38.460 -0.085 0.000 1.155 22 Y HN 0.380 nan 8.280 nan 0.000 0.862 23 T N 3.570 118.203 114.554 0.133 0.000 2.934 23 T HA 0.044 4.420 4.350 0.044 0.000 0.306 23 T C -1.727 172.997 174.700 0.041 0.000 1.042 23 T CA -0.975 61.162 62.100 0.061 0.000 1.145 23 T CB 0.197 69.092 68.868 0.044 0.000 0.982 23 T HN 0.332 nan 8.240 nan 0.000 0.544 24 P HA 0.155 nan 4.420 nan 0.000 0.261 24 P C -0.200 177.107 177.300 0.012 0.000 1.352 24 P CA -0.288 62.831 63.100 0.031 0.000 0.891 24 P CB 0.090 31.806 31.700 0.028 0.000 1.383 25 N N 1.883 120.573 118.700 -0.017 0.000 2.458 25 N HA 0.032 4.798 4.740 0.044 0.000 0.258 25 N C 0.195 175.665 175.510 -0.066 0.000 1.219 25 N CA 0.355 53.367 53.050 -0.062 0.000 0.902 25 N CB 0.628 39.061 38.487 -0.090 0.000 1.076 25 N HN 0.168 nan 8.380 nan 0.000 0.455 26 Q N 2.512 122.217 119.800 -0.159 0.000 2.303 26 Q HA 0.219 4.585 4.340 0.044 0.000 0.257 26 Q C 1.252 177.050 176.000 -0.337 0.000 0.941 26 Q CA -0.256 55.423 55.803 -0.206 0.000 0.931 26 Q CB 1.633 30.155 28.738 -0.360 0.000 1.215 26 Q HN 0.568 nan 8.270 nan 0.000 0.437 27 M N 1.643 121.167 119.600 -0.127 0.000 2.106 27 M HA -0.216 4.290 4.480 0.044 0.000 0.259 27 M C 1.592 177.802 176.300 -0.149 0.000 1.068 27 M CA 1.968 57.218 55.300 -0.083 0.000 1.100 27 M CB -0.496 32.125 32.600 0.035 0.000 1.351 27 M HN 0.644 nan 8.290 nan 0.000 0.404 28 F N -0.177 119.663 119.950 -0.182 0.000 2.234 28 F HA 0.139 4.692 4.527 0.043 0.000 0.299 28 F C 2.266 177.903 175.800 -0.271 0.000 1.087 28 F CA 0.849 58.714 58.000 -0.226 0.000 1.340 28 F CB -0.954 37.838 39.000 -0.346 0.000 1.031 28 F HN -0.018 nan 8.300 nan 0.000 0.500 29 A N 0.498 122.455 122.820 -1.439 0.000 1.930 29 A HA -0.089 4.257 4.320 0.044 0.000 0.215 29 A C 2.227 179.557 177.584 -0.424 0.000 1.176 29 A CA 1.174 52.557 52.037 -1.090 0.000 0.632 29 A CB -0.820 17.441 19.000 -1.231 0.000 0.819 29 A HN 0.553 nan 8.150 nan 0.000 0.445 30 Q N -0.065 119.569 119.800 -0.277 0.000 2.096 30 Q HA -0.133 4.233 4.340 0.044 0.000 0.204 30 Q C 2.254 178.293 176.000 0.065 0.000 0.982 30 Q CA 1.885 57.695 55.803 0.011 0.000 0.850 30 Q CB -0.198 28.544 28.738 0.007 0.000 0.901 30 Q HN 0.613 nan 8.270 nan 0.000 0.422 31 S N 0.129 115.822 115.700 -0.013 0.000 2.481 31 S HA -0.038 4.458 4.470 0.044 0.000 0.231 31 S C 1.719 176.354 174.600 0.057 0.000 0.996 31 S CA 0.770 58.998 58.200 0.047 0.000 0.942 31 S CB -0.024 63.204 63.200 0.046 0.000 0.768 31 S HN 0.322 nan 8.310 nan 0.000 0.520 32 M N 0.119 119.710 119.600 -0.014 0.000 2.288 32 M HA -0.001 4.505 4.480 0.044 0.000 0.266 32 M C 1.714 178.072 176.300 0.096 0.000 1.072 32 M CA 1.060 56.404 55.300 0.073 0.000 1.132 32 M CB -0.086 32.382 32.600 -0.221 0.000 1.386 32 M HN 0.165 nan 8.290 nan 0.000 0.432 33 V N -1.858 118.016 119.914 -0.066 0.000 2.922 33 V HA -0.003 4.143 4.120 0.044 0.000 0.242 33 V C 0.242 176.143 176.094 -0.322 0.000 1.094 33 V CA 0.627 62.777 62.300 -0.249 0.000 1.106 33 V CB -0.110 31.400 31.823 -0.521 0.000 0.799 33 V HN 0.202 nan 8.190 nan 0.000 0.474 34 Y N 0.173 120.550 120.300 0.128 0.000 2.457 34 Y HA 0.639 5.215 4.550 0.044 0.000 0.333 34 Y C 0.273 176.277 175.900 0.174 0.000 1.119 34 Y CA -0.820 57.370 58.100 0.151 0.000 1.143 34 Y CB 1.227 39.730 38.460 0.071 0.000 1.230 34 Y HN 0.090 nan 8.280 nan 0.000 0.469 35 E N 3.176 123.626 120.200 0.416 0.000 2.312 35 E HA 0.432 4.808 4.350 0.044 0.000 0.267 35 E C -2.809 174.034 176.600 0.404 0.000 0.894 35 E CA -2.262 54.391 56.400 0.422 0.000 0.773 35 E CB 2.701 32.749 29.700 0.580 0.000 1.241 35 E HN 0.263 nan 8.360 nan 0.000 0.432 36 P HA 0.267 nan 4.420 nan 0.000 0.286 36 P C 0.527 178.078 177.300 0.418 0.000 1.292 36 P CA -0.557 62.732 63.100 0.315 0.000 0.842 36 P CB 1.430 33.205 31.700 0.125 0.000 1.207 37 L N -0.349 121.080 121.223 0.343 0.000 2.046 37 L HA -0.029 4.337 4.340 0.044 0.000 0.208 37 L C 1.213 178.195 176.870 0.186 0.000 1.077 37 L CA 1.585 56.535 54.840 0.183 0.000 0.747 37 L CB -0.502 41.503 42.059 -0.090 0.000 0.896 37 L HN 0.265 nan 8.230 nan 0.000 0.432 38 V N -3.112 116.862 119.914 0.100 0.000 2.876 38 V HA 0.488 4.634 4.120 0.044 0.000 0.312 38 V C -0.728 175.412 176.094 0.076 0.000 1.085 38 V CA -1.082 61.283 62.300 0.109 0.000 0.945 38 V CB 2.139 33.873 31.823 -0.149 0.000 1.017 38 V HN 0.065 nan 8.190 nan 0.000 0.428 39 K N 2.945 123.396 120.400 0.084 0.000 2.274 39 K HA 0.489 4.835 4.320 0.044 0.000 0.262 39 K C -1.266 175.332 176.600 -0.004 0.000 0.961 39 K CA -0.782 55.437 56.287 -0.112 0.000 0.833 39 K CB 1.459 33.643 32.500 -0.527 0.000 1.102 39 K HN 0.858 nan 8.250 nan 0.000 0.436 40 Y N 3.435 123.672 120.300 -0.106 0.000 2.411 40 Y HA 0.062 4.638 4.550 0.043 0.000 0.333 40 Y C -0.381 175.499 175.900 -0.034 0.000 1.186 40 Y CA 0.552 58.622 58.100 -0.049 0.000 1.381 40 Y CB 0.778 39.209 38.460 -0.048 0.000 1.273 40 Y HN 0.537 nan 8.280 nan 0.000 0.546 41 Q N 3.761 123.121 119.800 -0.733 0.000 2.359 41 Q HA 0.497 4.864 4.340 0.044 0.000 0.275 41 Q C 0.666 176.239 176.000 -0.711 0.000 1.082 41 Q CA -0.133 55.370 55.803 -0.500 0.000 0.849 41 Q CB 1.905 30.496 28.738 -0.245 0.000 1.377 41 Q HN 0.874 nan 8.270 nan 0.000 0.452 42 A N 1.330 123.966 122.820 -0.306 0.000 1.978 42 A HA -0.208 4.138 4.320 0.044 0.000 0.220 42 A C 1.248 178.738 177.584 -0.156 0.000 1.170 42 A CA 2.216 54.152 52.037 -0.169 0.000 0.636 42 A CB -0.450 18.524 19.000 -0.042 0.000 0.810 42 A HN 0.799 nan 8.150 nan 0.000 0.448 43 D N -1.829 118.476 120.400 -0.158 0.000 2.378 43 D HA 0.190 4.856 4.640 0.044 0.000 0.227 43 D C 1.213 177.462 176.300 -0.086 0.000 1.012 43 D CA 1.209 55.154 54.000 -0.093 0.000 0.905 43 D CB -0.616 40.149 40.800 -0.058 0.000 0.895 43 D HN 0.876 nan 8.370 nan 0.000 0.532 44 G N -0.129 108.557 108.800 -0.190 0.000 2.194 44 G HA2 -0.268 3.719 3.960 0.044 0.000 0.236 44 G HA3 -0.268 3.719 3.960 0.044 0.000 0.236 44 G C 0.423 175.348 174.900 0.042 0.000 0.987 44 G CA 0.440 45.537 45.100 -0.005 0.000 0.635 44 G HN 0.830 nan 8.290 nan 0.000 0.520 45 S N -0.529 115.136 115.700 -0.058 0.000 2.681 45 S HA 0.827 5.324 4.470 0.044 0.000 0.270 45 S C 0.523 175.135 174.600 0.019 0.000 1.209 45 S CA 0.050 58.273 58.200 0.038 0.000 0.988 45 S CB 2.049 65.281 63.200 0.053 0.000 1.006 45 S HN 1.809 nan 8.310 nan 0.000 0.558 46 V N -0.884 119.108 119.914 0.131 0.000 2.881 46 V HA 0.819 4.965 4.120 0.044 0.000 0.316 46 V C -0.163 176.070 176.094 0.231 0.000 1.070 46 V CA -1.191 61.200 62.300 0.152 0.000 0.976 46 V CB 0.725 32.631 31.823 0.138 0.000 1.038 46 V HN 1.065 nan 8.190 nan 0.000 0.446 47 I N -1.467 119.254 120.570 0.251 0.000 2.910 47 I HA 0.780 4.976 4.170 0.044 0.000 0.310 47 I C -2.727 173.699 176.117 0.515 0.000 1.043 47 I CA -2.912 58.600 61.300 0.354 0.000 1.053 47 I CB 1.837 40.006 38.000 0.282 0.000 1.242 47 I HN 0.356 nan 8.210 nan 0.000 0.452 48 P HA -0.024 nan 4.420 nan 0.000 0.265 48 P C -0.930 176.745 177.300 0.625 0.000 1.187 48 P CA 0.248 63.720 63.100 0.620 0.000 0.766 48 P CB 0.543 32.490 31.700 0.412 0.000 0.820 49 W N 2.741 124.192 121.300 0.252 0.000 4.482 49 W HA 0.154 4.840 4.660 0.045 0.000 0.486 49 W C 1.405 177.912 176.519 -0.020 0.000 3.470 49 W CA -0.051 57.421 57.345 0.213 0.000 1.139 49 W CB -0.358 29.247 29.460 0.242 0.000 2.117 49 W HN 0.007 nan 8.180 nan 0.000 0.349 50 L N 1.687 122.924 121.223 0.023 0.000 2.201 50 L HA 0.039 4.406 4.340 0.044 0.000 0.212 50 L C 1.089 177.924 176.870 -0.059 0.000 1.105 50 L CA 0.758 55.415 54.840 -0.305 0.000 0.775 50 L CB -0.901 40.926 42.059 -0.386 0.000 0.913 50 L HN 0.002 nan 8.230 nan 0.000 0.440 51 A N 0.763 123.668 122.820 0.142 0.000 2.252 51 A HA 0.244 4.590 4.320 0.044 0.000 0.309 51 A C 1.209 179.008 177.584 0.357 0.000 1.285 51 A CA -0.611 51.601 52.037 0.291 0.000 0.900 51 A CB 0.423 19.690 19.000 0.445 0.000 1.157 51 A HN 0.322 nan 8.150 nan 0.000 0.536 52 K N 1.443 121.986 120.400 0.238 0.000 2.305 52 K HA 0.071 4.417 4.320 0.044 0.000 0.199 52 K C 0.416 177.135 176.600 0.198 0.000 1.047 52 K CA 1.218 57.614 56.287 0.182 0.000 0.976 52 K CB -0.084 32.446 32.500 0.049 0.000 0.765 52 K HN 0.770 nan 8.250 nan 0.000 0.474 53 S N -0.768 115.103 115.700 0.284 0.000 2.636 53 S HA 0.619 5.115 4.470 0.044 0.000 0.268 53 S C -1.963 172.851 174.600 0.357 0.000 1.159 53 S CA -1.024 57.218 58.200 0.070 0.000 0.815 53 S CB 0.624 63.780 63.200 -0.073 0.000 1.130 53 S HN 0.513 nan 8.310 nan 0.000 0.471 54 W N -0.296 121.035 121.300 0.051 0.000 3.275 54 W HA 0.714 5.400 4.660 0.043 0.000 0.306 54 W C -1.043 175.446 176.519 -0.051 0.000 1.259 54 W CA -0.336 56.958 57.345 -0.085 0.000 1.194 54 W CB 0.400 29.647 29.460 -0.355 0.000 1.375 54 W HN 1.057 nan 8.180 nan 0.000 0.564 55 T N -0.947 113.657 114.554 0.083 0.000 2.916 55 T HA 0.827 5.204 4.350 0.044 0.000 0.292 55 T C -1.006 173.637 174.700 -0.095 0.000 1.064 55 T CA -0.660 61.416 62.100 -0.039 0.000 1.011 55 T CB 1.983 70.775 68.868 -0.127 0.000 1.152 55 T HN 1.056 nan 8.240 nan 0.000 0.510 56 H N -1.235 117.578 119.070 -0.429 0.000 2.894 56 H HA 0.799 5.381 4.556 0.044 0.000 0.368 56 H C 0.226 175.274 175.328 -0.466 0.000 1.181 56 H CA -0.746 54.835 56.048 -0.778 0.000 1.146 56 H CB 1.211 29.902 29.762 -1.785 0.000 1.839 56 H HN 0.816 nan 8.280 nan 0.000 0.557 57 S N 0.136 115.613 115.700 -0.373 0.000 2.598 57 S HA 0.269 4.766 4.470 0.044 0.000 0.267 57 S C 0.279 174.765 174.600 -0.189 0.000 1.189 57 S CA 0.105 58.153 58.200 -0.254 0.000 1.010 57 S CB 0.631 63.742 63.200 -0.149 0.000 1.084 57 S HN 0.974 nan 8.310 nan 0.000 0.541 58 E N -0.090 120.039 120.200 -0.119 0.000 3.498 58 E HA -0.293 4.083 4.350 0.044 0.000 0.395 58 E C -0.742 175.840 176.600 -0.030 0.000 1.577 58 E CA 1.747 58.110 56.400 -0.061 0.000 1.700 58 E CB -1.338 28.342 29.700 -0.034 0.000 1.647 58 E HN 0.881 nan 8.360 nan 0.000 0.442 59 D N -0.975 119.437 120.400 0.020 0.000 3.729 59 D HA -0.063 4.603 4.640 0.044 0.000 0.242 59 D C -0.320 175.991 176.300 0.018 0.000 1.091 59 D CA 1.226 55.229 54.000 0.005 0.000 1.096 59 D CB -1.050 39.736 40.800 -0.022 0.000 0.901 59 D HN 0.587 nan 8.370 nan 0.000 0.416 60 G N 1.674 110.516 108.800 0.070 0.000 2.821 60 G HA2 0.165 4.151 3.960 0.044 0.000 0.289 60 G HA3 0.165 4.151 3.960 0.044 0.000 0.289 60 G C 1.059 176.052 174.900 0.155 0.000 0.771 60 G CA -0.391 44.740 45.100 0.052 0.000 1.908 60 G HN 0.284 nan 8.290 nan 0.000 0.539 61 K N 0.675 121.118 120.400 0.070 0.000 2.335 61 K HA 0.057 4.404 4.320 0.044 0.000 0.195 61 K C 0.408 177.088 176.600 0.134 0.000 1.058 61 K CA 0.513 56.860 56.287 0.100 0.000 0.988 61 K CB 0.691 33.211 32.500 0.033 0.000 0.880 61 K HN 0.320 nan 8.250 nan 0.000 0.513 62 T N 1.324 115.905 114.554 0.045 0.000 2.770 62 T HA 0.317 4.694 4.350 0.044 0.000 0.283 62 T C -1.303 173.402 174.700 0.008 0.000 0.988 62 T CA -0.514 61.623 62.100 0.063 0.000 0.957 62 T CB 0.576 69.439 68.868 -0.008 0.000 0.930 62 T HN 0.039 nan 8.240 nan 0.000 0.443 63 W N 1.760 123.068 121.300 0.013 0.000 2.736 63 W HA 0.555 5.241 4.660 0.043 0.000 0.335 63 W C -0.117 176.409 176.519 0.011 0.000 1.059 63 W CA -0.711 56.653 57.345 0.031 0.000 1.226 63 W CB 1.360 30.896 29.460 0.126 0.000 1.416 63 W HN 0.355 nan 8.180 nan 0.000 0.505 64 T N 3.433 118.048 114.554 0.102 0.000 2.847 64 T HA 0.513 4.889 4.350 0.044 0.000 0.291 64 T C -1.136 173.593 174.700 0.049 0.000 0.998 64 T CA -0.536 61.631 62.100 0.112 0.000 0.967 64 T CB 0.322 69.230 68.868 0.066 0.000 0.954 64 T HN -0.000 nan 8.240 nan 0.000 0.441 65 F N 1.655 121.758 119.950 0.255 0.000 2.420 65 F HA 0.417 4.970 4.527 0.043 0.000 0.342 65 F C 1.106 177.019 175.800 0.187 0.000 1.113 65 F CA -0.792 57.379 58.000 0.285 0.000 1.059 65 F CB 1.505 40.641 39.000 0.227 0.000 1.128 65 F HN 0.317 nan 8.300 nan 0.000 0.475 66 T N 5.408 120.166 114.554 0.341 0.000 2.738 66 T HA 0.451 4.828 4.350 0.044 0.000 0.298 66 T C 0.062 174.883 174.700 0.202 0.000 0.962 66 T CA -0.481 61.740 62.100 0.202 0.000 0.972 66 T CB 0.088 69.029 68.868 0.122 0.000 0.928 66 T HN 0.276 nan 8.240 nan 0.000 0.474 67 L N 3.222 124.524 121.223 0.131 0.000 2.399 67 L HA 0.487 4.854 4.340 0.044 0.000 0.266 67 L C 1.172 178.052 176.870 0.016 0.000 1.114 67 L CA -1.124 53.772 54.840 0.094 0.000 0.804 67 L CB 0.683 42.770 42.059 0.048 0.000 1.146 67 L HN 0.434 nan 8.230 nan 0.000 0.451 68 R N 1.012 121.482 120.500 -0.049 0.000 2.756 68 R HA -0.031 4.335 4.340 0.044 0.000 0.264 68 R C -0.038 176.203 176.300 -0.100 0.000 1.026 68 R CA 0.045 56.059 56.100 -0.143 0.000 1.121 68 R CB 0.295 30.372 30.300 -0.372 0.000 0.999 68 R HN 0.674 nan 8.270 nan 0.000 0.449 69 D N -0.326 120.016 120.400 -0.097 0.000 2.440 69 D HA -0.050 4.616 4.640 0.044 0.000 0.216 69 D C 0.103 176.361 176.300 -0.070 0.000 1.150 69 D CA -0.103 53.855 54.000 -0.070 0.000 0.832 69 D CB 0.281 41.052 40.800 -0.049 0.000 0.992 69 D HN 0.547 nan 8.370 nan 0.000 0.502 70 D N -0.017 120.320 120.400 -0.106 0.000 2.479 70 D HA 0.058 4.725 4.640 0.044 0.000 0.218 70 D C -0.111 176.135 176.300 -0.090 0.000 1.177 70 D CA -0.380 53.572 54.000 -0.080 0.000 0.830 70 D CB 0.134 40.896 40.800 -0.064 0.000 1.014 70 D HN 0.010 nan 8.370 nan 0.000 0.503 71 V N 0.601 120.432 119.914 -0.139 0.000 2.439 71 V HA 0.359 4.505 4.120 0.044 0.000 0.282 71 V C 0.176 176.223 176.094 -0.078 0.000 1.039 71 V CA -0.573 61.617 62.300 -0.183 0.000 0.913 71 V CB 1.666 33.209 31.823 -0.466 0.000 0.983 71 V HN -0.052 nan 8.190 nan 0.000 0.460 72 K N 3.381 123.758 120.400 -0.038 0.000 2.316 72 K HA 0.593 4.939 4.320 0.044 0.000 0.251 72 K C -0.852 175.746 176.600 -0.004 0.000 0.934 72 K CA -0.588 55.706 56.287 0.012 0.000 0.802 72 K CB 2.030 34.579 32.500 0.083 0.000 1.171 72 K HN 0.407 nan 8.250 nan 0.000 0.426 73 F N 0.736 120.784 119.950 0.164 0.000 2.539 73 F HA -0.118 4.435 4.527 0.044 0.000 0.340 73 F C 2.020 177.895 175.800 0.126 0.000 1.185 73 F CA 0.405 58.502 58.000 0.162 0.000 1.333 73 F CB 0.658 39.756 39.000 0.162 0.000 1.152 73 F HN 0.652 nan 8.300 nan 0.000 0.602 74 S N 0.095 115.987 115.700 0.321 0.000 2.500 74 S HA -0.203 4.293 4.470 0.044 0.000 0.239 74 S C 1.117 175.812 174.600 0.157 0.000 0.989 74 S CA 1.011 59.327 58.200 0.193 0.000 0.951 74 S CB -0.692 62.598 63.200 0.149 0.000 0.759 74 S HN 0.759 nan 8.310 nan 0.000 0.523 75 N N 0.824 119.632 118.700 0.180 0.000 2.268 75 N HA 0.279 5.046 4.740 0.044 0.000 0.204 75 N C 1.197 176.778 175.510 0.119 0.000 1.124 75 N CA 0.517 53.639 53.050 0.121 0.000 0.838 75 N CB -0.215 38.326 38.487 0.090 0.000 0.994 75 N HN 0.522 nan 8.380 nan 0.000 0.489 76 G N -0.244 108.645 108.800 0.148 0.000 2.268 76 G HA2 -0.302 3.685 3.960 0.044 0.000 0.240 76 G HA3 -0.302 3.685 3.960 0.044 0.000 0.240 76 G C -0.237 174.752 174.900 0.149 0.000 1.010 76 G CA 0.097 45.271 45.100 0.123 0.000 0.618 76 G HN 0.490 nan 8.290 nan 0.000 0.516 77 E N 2.668 122.984 120.200 0.194 0.000 2.415 77 E HA 0.351 4.728 4.350 0.044 0.000 0.262 77 E C -2.094 174.712 176.600 0.344 0.000 1.038 77 E CA -1.072 55.461 56.400 0.223 0.000 0.921 77 E CB 0.848 30.648 29.700 0.166 0.000 0.950 77 E HN 0.271 nan 8.360 nan 0.000 0.438 78 P HA 0.002 nan 4.420 nan 0.000 0.279 78 P C -0.978 176.492 177.300 0.282 0.000 1.239 78 P CA -0.105 63.109 63.100 0.189 0.000 0.789 78 P CB 0.374 32.124 31.700 0.084 0.000 0.933 79 F N 4.352 124.242 119.950 -0.101 0.000 2.424 79 F HA 0.328 4.881 4.527 0.044 0.000 0.356 79 F C -0.059 175.668 175.800 -0.122 0.000 1.110 79 F CA 0.332 58.202 58.000 -0.217 0.000 1.161 79 F CB 0.327 38.974 39.000 -0.590 0.000 1.115 79 F HN 0.320 nan 8.300 nan 0.000 0.507 80 D N 3.628 123.577 120.400 -0.753 0.000 2.812 80 D HA 0.422 5.088 4.640 0.044 0.000 0.318 80 D C 0.216 176.114 176.300 -0.670 0.000 1.234 80 D CA -0.227 53.415 54.000 -0.596 0.000 0.989 80 D CB 0.705 41.362 40.800 -0.239 0.000 1.442 80 D HN 0.439 nan 8.370 nan 0.000 0.537 81 A N -0.602 122.004 122.820 -0.356 0.000 2.015 81 A HA -0.132 4.214 4.320 0.044 0.000 0.219 81 A C 1.867 179.365 177.584 -0.142 0.000 1.163 81 A CA 1.972 53.869 52.037 -0.233 0.000 0.646 81 A CB -0.927 18.010 19.000 -0.105 0.000 0.806 81 A HN 0.678 nan 8.150 nan 0.000 0.448 82 E N 0.016 120.146 120.200 -0.117 0.000 2.047 82 E HA -0.082 4.294 4.350 0.044 0.000 0.191 82 E C 2.160 178.750 176.600 -0.018 0.000 0.987 82 E CA 0.968 57.343 56.400 -0.042 0.000 0.799 82 E CB -0.287 29.393 29.700 -0.033 0.000 0.752 82 E HN 0.500 nan 8.360 nan 0.000 0.449 83 A N 1.281 124.060 122.820 -0.069 0.000 1.917 83 A HA -0.215 4.131 4.320 0.044 0.000 0.219 83 A C 2.385 180.054 177.584 0.141 0.000 1.182 83 A CA 2.200 54.256 52.037 0.032 0.000 0.633 83 A CB -0.908 18.160 19.000 0.114 0.000 0.819 83 A HN 0.445 nan 8.150 nan 0.000 0.448 84 A N -0.361 122.430 122.820 -0.047 0.000 1.855 84 A HA 0.227 4.573 4.320 0.044 0.000 0.215 84 A C 2.551 180.427 177.584 0.486 0.000 1.191 84 A CA 2.033 54.153 52.037 0.138 0.000 0.613 84 A CB -1.171 17.719 19.000 -0.183 0.000 0.829 84 A HN 1.153 nan 8.150 nan 0.000 0.442 85 A N -0.333 122.656 122.820 0.281 0.000 1.948 85 A HA -0.195 4.152 4.320 0.044 0.000 0.220 85 A C 1.907 179.697 177.584 0.343 0.000 1.177 85 A CA 1.904 54.117 52.037 0.292 0.000 0.636 85 A CB -0.474 18.606 19.000 0.132 0.000 0.815 85 A HN 0.465 nan 8.150 nan 0.000 0.449 86 E N 0.295 120.680 120.200 0.307 0.000 2.077 86 E HA -0.184 4.193 4.350 0.044 0.000 0.193 86 E C 1.774 178.687 176.600 0.521 0.000 0.989 86 E CA 1.538 58.160 56.400 0.369 0.000 0.800 86 E CB -0.605 29.251 29.700 0.259 0.000 0.746 86 E HN 0.741 nan 8.360 nan 0.000 0.452 87 N N -0.036 119.002 118.700 0.563 0.000 2.120 87 N HA -0.110 4.656 4.740 0.044 0.000 0.188 87 N C 1.648 177.199 175.510 0.068 0.000 1.024 87 N CA 0.966 54.273 53.050 0.428 0.000 0.852 87 N CB -0.331 38.490 38.487 0.557 0.000 1.003 87 N HN 0.076 nan 8.380 nan 0.000 0.424 88 F N 0.817 120.891 119.950 0.206 0.000 2.171 88 F HA -0.023 4.530 4.527 0.043 0.000 0.300 88 F C 2.487 178.326 175.800 0.066 0.000 1.090 88 F CA 0.861 58.940 58.000 0.132 0.000 1.293 88 F CB -0.146 38.947 39.000 0.156 0.000 1.013 88 F HN -0.008 nan 8.300 nan 0.000 0.486 89 R N 0.653 121.313 120.500 0.267 0.000 2.073 89 R HA -0.164 4.202 4.340 0.044 0.000 0.234 89 R C 2.351 178.683 176.300 0.053 0.000 1.134 89 R CA 1.369 57.565 56.100 0.160 0.000 0.952 89 R CB -0.526 29.879 30.300 0.176 0.000 0.850 89 R HN 0.250 nan 8.270 nan 0.000 0.433 90 A N 0.351 123.160 122.820 -0.017 0.000 1.908 90 A HA -0.112 4.234 4.320 0.044 0.000 0.218 90 A C 2.265 179.705 177.584 -0.240 0.000 1.181 90 A CA 1.707 53.621 52.037 -0.205 0.000 0.627 90 A CB -0.519 18.188 19.000 -0.489 0.000 0.818 90 A HN 0.243 nan 8.150 nan 0.000 0.445 91 V N -0.028 119.664 119.914 -0.370 0.000 2.307 91 V HA -0.207 3.940 4.120 0.044 0.000 0.245 91 V C 2.395 178.433 176.094 -0.094 0.000 1.045 91 V CA 1.869 63.934 62.300 -0.393 0.000 1.024 91 V CB -0.737 30.663 31.823 -0.706 0.000 0.651 91 V HN 0.563 nan 8.190 nan 0.000 0.449 92 L N -0.140 121.081 121.223 -0.005 0.000 2.478 92 L HA -0.037 4.329 4.340 0.044 0.000 0.223 92 L C 1.850 178.756 176.870 0.059 0.000 1.140 92 L CA 0.588 55.474 54.840 0.077 0.000 0.842 92 L CB -0.598 41.534 42.059 0.122 0.000 0.953 92 L HN 0.304 nan 8.230 nan 0.000 0.452 93 D N 0.000 120.417 120.400 0.028 0.000 2.310 93 D HA -0.133 4.533 4.640 0.044 0.000 0.212 93 D C 1.262 177.573 176.300 0.018 0.000 0.965 93 D CA 0.927 54.939 54.000 0.020 0.000 0.879 93 D CB -0.091 40.712 40.800 0.004 0.000 0.921 93 D HN 0.156 nan 8.370 nan 0.000 0.510 94 N N 0.173 118.895 118.700 0.037 0.000 2.328 94 N HA 0.069 4.835 4.740 0.044 0.000 0.247 94 N C 1.159 176.689 175.510 0.033 0.000 1.165 94 N CA -0.178 52.884 53.050 0.020 0.000 0.873 94 N CB 0.104 38.602 38.487 0.019 0.000 1.125 94 N HN -0.062 nan 8.380 nan 0.000 0.513 95 R N 0.089 120.641 120.500 0.087 0.000 2.133 95 R HA -0.192 4.174 4.340 0.044 0.000 0.247 95 R C 1.379 177.704 176.300 0.041 0.000 1.151 95 R CA 1.836 58.009 56.100 0.120 0.000 0.971 95 R CB 0.154 30.497 30.300 0.072 0.000 0.866 95 R HN 0.453 nan 8.270 nan 0.000 0.447 96 Q N -0.596 119.197 119.800 -0.010 0.000 2.135 96 Q HA -0.178 4.188 4.340 0.044 0.000 0.204 96 Q C 1.972 177.937 176.000 -0.059 0.000 0.981 96 Q CA 1.485 57.271 55.803 -0.028 0.000 0.856 96 Q CB -0.078 28.644 28.738 -0.026 0.000 0.902 96 Q HN 0.294 nan 8.270 nan 0.000 0.425 97 R N -0.307 120.096 120.500 -0.161 0.000 2.307 97 R HA -0.025 4.341 4.340 0.044 0.000 0.199 97 R C 0.581 176.769 176.300 -0.188 0.000 1.000 97 R CA 0.454 56.434 56.100 -0.201 0.000 1.023 97 R CB 0.304 30.468 30.300 -0.226 0.000 0.908 97 R HN 0.385 nan 8.270 nan 0.000 0.473 98 H N -1.281 117.859 119.070 0.116 0.000 2.487 98 H HA 0.250 4.832 4.556 0.043 0.000 0.290 98 H C 1.333 176.548 175.328 -0.189 0.000 1.081 98 H CA 0.116 56.168 56.048 0.006 0.000 1.116 98 H CB 0.658 30.362 29.762 -0.096 0.000 1.560 98 H HN 0.150 nan 8.280 nan 0.000 0.548 99 A N 1.946 124.786 122.820 0.035 0.000 1.978 99 A HA -0.171 4.176 4.320 0.044 0.000 0.220 99 A C 2.163 179.743 177.584 -0.008 0.000 1.170 99 A CA 1.289 53.329 52.037 0.004 0.000 0.636 99 A CB -0.969 18.049 19.000 0.031 0.000 0.810 99 A HN 0.711 nan 8.150 nan 0.000 0.448 100 W N -1.253 120.058 121.300 0.018 0.000 2.421 100 W HA 0.144 4.829 4.660 0.042 0.000 0.270 100 W C 0.173 176.758 176.519 0.110 0.000 1.233 100 W CA 0.302 57.657 57.345 0.018 0.000 1.226 100 W CB -0.779 28.721 29.460 0.068 0.000 1.121 100 W HN 0.262 nan 8.180 nan 0.000 0.579 101 L N 2.609 123.277 121.223 -0.925 0.000 2.276 101 L HA 0.224 4.591 4.340 0.044 0.000 0.286 101 L C 1.293 177.949 176.870 -0.355 0.000 1.024 101 L CA -0.226 54.078 54.840 -0.893 0.000 0.826 101 L CB 1.429 42.565 42.059 -1.539 0.000 1.211 101 L HN -0.169 nan 8.230 nan 0.000 0.422 102 E N 3.530 123.637 120.200 -0.155 0.000 2.150 102 E HA -0.191 4.185 4.350 0.044 0.000 0.193 102 E C 1.621 177.977 176.600 -0.408 0.000 0.985 102 E CA 1.309 57.599 56.400 -0.184 0.000 0.814 102 E CB -0.140 29.545 29.700 -0.024 0.000 0.752 102 E HN 0.666 nan 8.360 nan 0.000 0.466 103 L N 0.408 121.381 121.223 -0.417 0.000 2.089 103 L HA -0.161 4.205 4.340 0.044 0.000 0.213 103 L C 2.102 178.875 176.870 -0.161 0.000 1.079 103 L CA 2.296 56.912 54.840 -0.374 0.000 0.758 103 L CB -1.046 40.966 42.059 -0.080 0.000 0.891 103 L HN 0.196 nan 8.230 nan 0.000 0.433 104 A N -0.711 122.092 122.820 -0.028 0.000 1.969 104 A HA -0.158 4.188 4.320 0.044 0.000 0.218 104 A C 1.918 179.495 177.584 -0.011 0.000 1.169 104 A CA 1.629 53.711 52.037 0.075 0.000 0.635 104 A CB -0.625 18.404 19.000 0.049 0.000 0.810 104 A HN 0.665 nan 8.150 nan 0.000 0.445 105 N N -0.494 118.154 118.700 -0.087 0.000 2.463 105 N HA -0.047 4.719 4.740 0.044 0.000 0.181 105 N C 1.294 176.735 175.510 -0.115 0.000 1.078 105 N CA 0.528 53.530 53.050 -0.080 0.000 0.902 105 N CB -0.015 38.425 38.487 -0.078 0.000 0.970 105 N HN 0.500 nan 8.380 nan 0.000 0.451 106 Q N 0.569 120.253 119.800 -0.193 0.000 2.297 106 Q HA 0.221 4.587 4.340 0.044 0.000 0.203 106 Q C 0.718 176.614 176.000 -0.174 0.000 0.931 106 Q CA 0.040 55.704 55.803 -0.231 0.000 0.885 106 Q CB 0.648 29.118 28.738 -0.447 0.000 0.991 106 Q HN 0.360 nan 8.270 nan 0.000 0.498 107 I N 1.635 122.118 120.570 -0.145 0.000 2.581 107 I HA -0.094 4.102 4.170 0.044 0.000 0.285 107 I C 1.330 177.409 176.117 -0.063 0.000 1.129 107 I CA -0.163 61.068 61.300 -0.116 0.000 1.397 107 I CB 0.908 38.862 38.000 -0.077 0.000 1.399 107 I HN -0.145 nan 8.210 nan 0.000 0.537 108 V N 4.754 124.628 119.914 -0.066 0.000 2.500 108 V HA 0.000 4.146 4.120 0.044 0.000 0.243 108 V C 0.295 176.377 176.094 -0.020 0.000 1.039 108 V CA 1.215 63.493 62.300 -0.036 0.000 1.053 108 V CB -0.235 31.567 31.823 -0.034 0.000 0.695 108 V HN 0.907 nan 8.190 nan 0.000 0.463 109 D N -1.986 118.396 120.400 -0.031 0.000 2.769 109 D HA 0.433 5.099 4.640 0.044 0.000 0.219 109 D C -1.595 174.678 176.300 -0.044 0.000 1.245 109 D CA -0.198 53.791 54.000 -0.018 0.000 0.801 109 D CB 2.218 43.014 40.800 -0.008 0.000 1.598 109 D HN -0.131 nan 8.370 nan 0.000 0.485 110 V N 3.389 123.283 119.914 -0.033 0.000 2.525 110 V HA 0.585 4.731 4.120 0.044 0.000 0.299 110 V C -0.637 175.452 176.094 -0.008 0.000 1.034 110 V CA -0.699 61.556 62.300 -0.076 0.000 0.863 110 V CB 1.501 33.218 31.823 -0.176 0.000 0.999 110 V HN 0.666 nan 8.190 nan 0.000 0.423 111 K N 3.199 123.597 120.400 -0.003 0.000 2.502 111 K HA 0.908 5.255 4.320 0.044 0.000 0.257 111 K C -0.745 175.869 176.600 0.023 0.000 0.938 111 K CA -0.752 55.547 56.287 0.020 0.000 0.819 111 K CB 2.670 35.183 32.500 0.021 0.000 1.333 111 K HN 0.655 nan 8.250 nan 0.000 0.434 112 A N 3.853 126.687 122.820 0.023 0.000 2.396 112 A HA 0.286 4.632 4.320 0.044 0.000 0.279 112 A C 0.723 178.315 177.584 0.013 0.000 1.165 112 A CA -0.762 51.283 52.037 0.013 0.000 0.824 112 A CB -0.291 18.709 19.000 -0.000 0.000 1.100 112 A HN 0.822 nan 8.150 nan 0.000 0.516 113 L N 2.197 123.431 121.223 0.018 0.000 2.249 113 L HA 0.067 4.434 4.340 0.044 0.000 0.207 113 L C 1.383 178.256 176.870 0.006 0.000 1.090 113 L CA 1.146 55.995 54.840 0.015 0.000 0.802 113 L CB -0.402 41.671 42.059 0.023 0.000 0.947 113 L HN 0.883 nan 8.230 nan 0.000 0.453 114 S N -2.359 113.342 115.700 0.001 0.000 2.929 114 S HA 0.272 4.768 4.470 0.044 0.000 0.311 114 S C 0.382 174.968 174.600 -0.024 0.000 1.213 114 S CA -0.828 57.367 58.200 -0.009 0.000 0.908 114 S CB 1.593 64.790 63.200 -0.006 0.000 1.287 114 S HN -0.131 nan 8.310 nan 0.000 0.594 115 K N 0.669 121.050 120.400 -0.032 0.000 2.217 115 K HA 0.014 4.360 4.320 0.044 0.000 0.202 115 K C 1.419 177.975 176.600 -0.073 0.000 1.051 115 K CA 1.709 57.962 56.287 -0.056 0.000 0.952 115 K CB -0.325 32.146 32.500 -0.049 0.000 0.736 115 K HN 0.811 nan 8.250 nan 0.000 0.453 116 T N -2.148 112.381 114.554 -0.040 0.000 3.003 116 T HA 0.161 4.537 4.350 0.044 0.000 0.261 116 T C 0.152 174.861 174.700 0.015 0.000 1.003 116 T CA -0.408 61.676 62.100 -0.026 0.000 0.917 116 T CB 0.440 69.300 68.868 -0.013 0.000 1.084 116 T HN -0.142 nan 8.240 nan 0.000 0.522 117 E N 1.489 121.701 120.200 0.020 0.000 2.129 117 E HA 0.522 4.898 4.350 0.044 0.000 0.268 117 E C -1.575 175.066 176.600 0.068 0.000 0.900 117 E CA -0.668 55.768 56.400 0.060 0.000 0.755 117 E CB 2.528 32.256 29.700 0.046 0.000 1.117 117 E HN 0.231 nan 8.360 nan 0.000 0.410 118 L N 2.780 124.083 121.223 0.133 0.000 2.325 118 L HA 0.300 4.666 4.340 0.044 0.000 0.281 118 L C -0.665 176.334 176.870 0.216 0.000 1.004 118 L CA -0.319 54.602 54.840 0.134 0.000 0.823 118 L CB 1.709 43.835 42.059 0.111 0.000 1.236 118 L HN 0.413 nan 8.230 nan 0.000 0.415 119 Q N 5.008 124.888 119.800 0.133 0.000 2.307 119 Q HA 0.653 5.019 4.340 0.044 0.000 0.262 119 Q C -1.553 174.505 176.000 0.096 0.000 0.961 119 Q CA -0.503 55.386 55.803 0.143 0.000 0.882 119 Q CB 1.418 30.206 28.738 0.082 0.000 1.264 119 Q HN 0.748 nan 8.270 nan 0.000 0.446 120 I N 3.453 124.121 120.570 0.162 0.000 2.447 120 I HA 0.332 4.528 4.170 0.044 0.000 0.287 120 I C -0.352 175.799 176.117 0.057 0.000 1.023 120 I CA -0.802 60.528 61.300 0.050 0.000 1.083 120 I CB 2.062 40.093 38.000 0.051 0.000 1.245 120 I HN 0.622 nan 8.210 nan 0.000 0.434 121 T N 4.839 119.383 114.554 -0.016 0.000 2.855 121 T HA 0.799 5.176 4.350 0.044 0.000 0.281 121 T C -0.542 174.110 174.700 -0.080 0.000 1.007 121 T CA -0.739 61.353 62.100 -0.013 0.000 1.009 121 T CB 1.726 70.594 68.868 0.001 0.000 0.983 121 T HN 0.339 nan 8.240 nan 0.000 0.455 122 L N 2.021 123.195 121.223 -0.081 0.000 2.322 122 L HA 0.556 4.922 4.340 0.044 0.000 0.269 122 L C 1.574 178.407 176.870 -0.062 0.000 1.012 122 L CA -1.217 53.548 54.840 -0.124 0.000 0.815 122 L CB 1.625 43.570 42.059 -0.190 0.000 1.295 122 L HN 0.678 nan 8.230 nan 0.000 0.438 123 K N 0.098 120.457 120.400 -0.069 0.000 2.148 123 K HA -0.047 4.300 4.320 0.044 0.000 0.204 123 K C 0.431 177.023 176.600 -0.013 0.000 1.050 123 K CA 1.103 57.367 56.287 -0.039 0.000 0.942 123 K CB 0.209 32.681 32.500 -0.047 0.000 0.724 123 K HN 0.750 nan 8.250 nan 0.000 0.446 124 S N -1.977 113.725 115.700 0.003 0.000 2.671 124 S HA 0.579 5.075 4.470 0.044 0.000 0.277 124 S C -1.145 173.502 174.600 0.077 0.000 1.165 124 S CA -0.982 57.239 58.200 0.036 0.000 0.822 124 S CB 1.681 64.913 63.200 0.054 0.000 1.150 124 S HN 0.020 nan 8.310 nan 0.000 0.479 125 A N 1.401 124.272 122.820 0.084 0.000 2.666 125 A HA 0.418 4.764 4.320 0.044 0.000 0.301 125 A C -0.699 177.001 177.584 0.193 0.000 1.470 125 A CA -0.155 51.964 52.037 0.137 0.000 1.159 125 A CB -1.330 17.718 19.000 0.081 0.000 1.116 125 A HN 0.831 nan 8.150 nan 0.000 0.548 126 Y N 4.146 124.476 120.300 0.050 0.000 2.504 126 Y HA 0.301 4.877 4.550 0.044 0.000 0.351 126 Y C 0.917 176.861 175.900 0.072 0.000 0.988 126 Y CA -0.849 57.267 58.100 0.027 0.000 1.239 126 Y CB 0.218 38.640 38.460 -0.063 0.000 1.128 126 Y HN 0.733 nan 8.280 nan 0.000 0.525 127 Y N 6.326 126.421 120.300 -0.341 0.000 2.242 127 Y HA 0.145 4.721 4.550 0.043 0.000 0.291 127 Y C -1.296 174.425 175.900 -0.298 0.000 1.137 127 Y CA 0.219 58.193 58.100 -0.210 0.000 1.181 127 Y CB -1.659 36.725 38.460 -0.127 0.000 0.989 127 Y HN 0.406 nan 8.280 nan 0.000 0.527 128 P HA 0.033 nan 4.420 nan 0.000 0.255 128 P C 1.193 178.287 177.300 -0.342 0.000 1.427 128 P CA 0.157 62.686 63.100 -0.951 0.000 0.863 128 P CB -0.942 29.877 31.700 -1.469 0.000 1.444 129 F N 1.079 120.835 119.950 -0.325 0.000 2.045 129 F HA -0.303 4.249 4.527 0.043 0.000 0.297 129 F C 1.699 177.337 175.800 -0.270 0.000 1.114 129 F CA 1.554 59.433 58.000 -0.201 0.000 1.207 129 F CB -0.300 38.423 39.000 -0.461 0.000 0.964 129 F HN -0.176 nan 8.300 nan 0.000 0.486 130 L N -0.285 120.639 121.223 -0.498 0.000 2.072 130 L HA -0.205 4.161 4.340 0.044 0.000 0.205 130 L C 2.449 179.134 176.870 -0.309 0.000 1.079 130 L CA 1.054 55.544 54.840 -0.583 0.000 0.752 130 L CB -0.702 41.129 42.059 -0.381 0.000 0.906 130 L HN 0.181 nan 8.230 nan 0.000 0.436 131 Q N 0.064 119.761 119.800 -0.170 0.000 2.124 131 Q HA -0.196 4.170 4.340 0.044 0.000 0.202 131 Q C 2.049 177.985 176.000 -0.105 0.000 0.977 131 Q CA 1.407 57.155 55.803 -0.092 0.000 0.850 131 Q CB -0.077 28.614 28.738 -0.079 0.000 0.901 131 Q HN 0.464 nan 8.270 nan 0.000 0.429 132 E N -0.318 119.839 120.200 -0.072 0.000 2.216 132 E HA -0.070 4.306 4.350 0.044 0.000 0.192 132 E C 1.743 178.349 176.600 0.009 0.000 0.988 132 E CA 0.439 56.855 56.400 0.028 0.000 0.834 132 E CB -0.003 29.794 29.700 0.163 0.000 0.772 132 E HN 0.344 nan 8.360 nan 0.000 0.479 133 L N 0.519 121.645 121.223 -0.161 0.000 2.275 133 L HA -0.097 4.269 4.340 0.044 0.000 0.215 133 L C 2.332 179.154 176.870 -0.079 0.000 1.119 133 L CA 0.665 55.400 54.840 -0.176 0.000 0.790 133 L CB -0.240 41.556 42.059 -0.437 0.000 0.919 133 L HN 0.108 nan 8.230 nan 0.000 0.443 134 A N -0.470 122.298 122.820 -0.086 0.000 2.208 134 A HA 0.150 4.496 4.320 0.044 0.000 0.209 134 A C 1.156 178.716 177.584 -0.040 0.000 1.161 134 A CA -0.100 51.911 52.037 -0.042 0.000 0.782 134 A CB -0.234 18.765 19.000 -0.001 0.000 0.816 134 A HN 0.210 nan 8.150 nan 0.000 0.477 135 L N -0.417 120.780 121.223 -0.043 0.000 2.483 135 L HA 0.051 4.417 4.340 0.044 0.000 0.275 135 L C -1.287 175.597 176.870 0.024 0.000 1.220 135 L CA -1.291 53.531 54.840 -0.031 0.000 0.833 135 L CB 0.181 42.261 42.059 0.035 0.000 1.102 135 L HN 0.065 nan 8.230 nan 0.000 0.490 136 P HA -0.132 nan 4.420 nan 0.000 0.216 136 P C -0.565 176.745 177.300 0.016 0.000 1.150 136 P CA 1.444 64.578 63.100 0.056 0.000 0.843 136 P CB 0.173 31.926 31.700 0.088 0.000 0.787 137 R N -3.145 117.371 120.500 0.027 0.000 2.692 137 R HA 0.351 4.717 4.340 0.044 0.000 0.269 137 R C -2.825 173.449 176.300 -0.044 0.000 1.030 137 R CA -1.581 54.471 56.100 -0.080 0.000 0.882 137 R CB 0.149 30.370 30.300 -0.132 0.000 1.250 137 R HN -0.242 nan 8.270 nan 0.000 0.465 138 P HA 0.152 nan 4.420 nan 0.000 0.257 138 P C -0.144 176.735 177.300 -0.702 0.000 1.241 138 P CA 0.244 62.975 63.100 -0.616 0.000 0.816 138 P CB 0.223 31.330 31.700 -0.989 0.000 1.150 139 F N 1.230 120.946 119.950 -0.390 0.000 2.833 139 F HA 0.260 4.813 4.527 0.043 0.000 0.327 139 F C 1.309 176.632 175.800 -0.795 0.000 1.184 139 F CA -0.334 57.278 58.000 -0.646 0.000 1.328 139 F CB -0.055 38.642 39.000 -0.505 0.000 1.440 139 F HN -0.296 nan 8.300 nan 0.000 0.569 140 R N -0.332 119.809 120.500 -0.597 0.000 2.919 140 R HA 0.616 4.982 4.340 0.044 0.000 0.260 140 R C -1.384 174.518 176.300 -0.664 0.000 1.067 140 R CA -1.038 54.668 56.100 -0.658 0.000 1.003 140 R CB 1.792 31.997 30.300 -0.158 0.000 1.192 140 R HN 0.005 nan 8.270 nan 0.000 0.488 141 F N 1.229 121.314 119.950 0.226 0.000 2.427 141 F HA 0.471 5.024 4.527 0.044 0.000 0.348 141 F C 0.289 176.407 175.800 0.530 0.000 1.125 141 F CA -0.676 57.560 58.000 0.394 0.000 0.989 141 F CB 1.208 40.536 39.000 0.547 0.000 1.165 141 F HN 0.211 nan 8.300 nan 0.000 0.442 142 I N 2.495 123.332 120.570 0.446 0.000 2.577 142 I HA 0.704 4.900 4.170 0.044 0.000 0.305 142 I C 0.061 176.187 176.117 0.014 0.000 0.986 142 I CA -0.869 60.636 61.300 0.342 0.000 1.189 142 I CB 1.351 39.400 38.000 0.082 0.000 1.355 142 I HN 0.714 nan 8.210 nan 0.000 0.476 143 A N 7.657 130.108 122.820 -0.615 0.000 2.545 143 A HA 0.217 4.564 4.320 0.044 0.000 0.253 143 A C -1.958 175.298 177.584 -0.547 0.000 1.074 143 A CA -0.749 50.600 52.037 -1.146 0.000 0.760 143 A CB -0.468 17.991 19.000 -0.901 0.000 1.005 143 A HN 0.658 nan 8.150 nan 0.000 0.506 144 P HA -0.154 nan 4.420 nan 0.000 0.220 144 P C 1.660 178.524 177.300 -0.727 0.000 1.148 144 P CA 1.645 64.084 63.100 -1.101 0.000 0.803 144 P CB 0.063 31.277 31.700 -0.811 0.000 0.782 145 S N -0.996 114.469 115.700 -0.393 0.000 2.465 145 S HA -0.181 4.315 4.470 0.044 0.000 0.241 145 S C 1.637 176.151 174.600 -0.143 0.000 1.000 145 S CA 0.984 59.050 58.200 -0.223 0.000 0.964 145 S CB -0.906 62.205 63.200 -0.149 0.000 0.763 145 S HN 0.137 nan 8.310 nan 0.000 0.512 146 Q N 0.134 119.865 119.800 -0.115 0.000 2.319 146 Q HA 0.372 4.738 4.340 0.044 0.000 0.202 146 Q C 0.030 176.132 176.000 0.170 0.000 0.896 146 Q CA -0.254 55.559 55.803 0.017 0.000 0.942 146 Q CB -0.201 28.547 28.738 0.017 0.000 1.083 146 Q HN 0.662 nan 8.270 nan 0.000 0.510 147 F N 1.851 121.757 119.950 -0.075 0.000 2.595 147 F HA -0.036 4.518 4.527 0.044 0.000 0.359 147 F C 1.055 176.800 175.800 -0.092 0.000 1.147 147 F CA 0.074 58.035 58.000 -0.064 0.000 1.341 147 F CB 0.526 39.498 39.000 -0.047 0.000 1.104 147 F HN -0.305 nan 8.300 nan 0.000 0.603 148 K N 2.122 122.577 120.400 0.092 0.000 2.263 148 K HA 0.075 4.421 4.320 0.044 0.000 0.272 148 K C -0.170 176.434 176.600 0.007 0.000 1.033 148 K CA -0.614 55.684 56.287 0.018 0.000 0.884 148 K CB 0.843 33.342 32.500 -0.000 0.000 1.107 148 K HN 0.562 nan 8.250 nan 0.000 0.460 149 N N 3.416 122.088 118.700 -0.046 0.000 2.686 149 N HA -0.257 4.509 4.740 0.044 0.000 0.261 149 N C -0.601 174.962 175.510 0.089 0.000 1.001 149 N CA 0.957 53.993 53.050 -0.024 0.000 0.764 149 N CB -1.121 37.403 38.487 0.062 0.000 0.898 149 N HN 0.866 nan 8.380 nan 0.000 0.544 150 H N -2.866 116.319 119.070 0.191 0.000 3.010 150 H HA -0.207 4.376 4.556 0.044 0.000 0.272 150 H C -0.304 175.166 175.328 0.237 0.000 1.151 150 H CA 1.582 57.812 56.048 0.302 0.000 1.159 150 H CB -1.081 28.795 29.762 0.189 0.000 1.295 150 H HN 0.571 nan 8.280 nan 0.000 0.344 151 E N -0.297 119.964 120.200 0.101 0.000 2.410 151 E HA 0.383 4.759 4.350 0.044 0.000 0.269 151 E C 1.281 177.660 176.600 -0.369 0.000 0.937 151 E CA 0.177 56.482 56.400 -0.160 0.000 0.793 151 E CB 1.464 31.131 29.700 -0.055 0.000 1.314 151 E HN 0.221 nan 8.360 nan 0.000 0.447 152 T N -3.440 110.867 114.554 -0.411 0.000 2.955 152 T HA 0.029 4.405 4.350 0.044 0.000 0.251 152 T C 1.692 176.306 174.700 -0.144 0.000 1.002 152 T CA 0.180 62.104 62.100 -0.293 0.000 0.970 152 T CB -0.115 68.594 68.868 -0.265 0.000 1.091 152 T HN 0.478 nan 8.240 nan 0.000 0.495 153 M N 1.234 120.767 119.600 -0.111 0.000 2.374 153 M HA 0.165 4.671 4.480 0.044 0.000 0.264 153 M C 0.825 177.093 176.300 -0.053 0.000 1.067 153 M CA 1.271 56.531 55.300 -0.066 0.000 1.103 153 M CB -0.706 31.865 32.600 -0.048 0.000 1.402 153 M HN -0.005 nan 8.290 nan 0.000 0.444 154 N N 1.332 120.001 118.700 -0.053 0.000 2.235 154 N HA 0.351 5.117 4.740 0.044 0.000 0.209 154 N C 0.439 175.926 175.510 -0.039 0.000 1.122 154 N CA 0.863 53.891 53.050 -0.037 0.000 0.845 154 N CB 1.189 39.662 38.487 -0.023 0.000 1.004 154 N HN 0.600 nan 8.380 nan 0.000 0.499 155 G N 0.926 109.692 108.800 -0.056 0.000 2.406 155 G HA2 0.089 4.076 3.960 0.044 0.000 0.680 155 G HA3 0.089 4.076 3.960 0.044 0.000 0.680 155 G C -1.154 173.715 174.900 -0.052 0.000 1.338 155 G CA -0.789 44.280 45.100 -0.051 0.000 0.941 155 G HN 0.146 nan 8.290 nan 0.000 0.633 156 I N -2.490 118.056 120.570 -0.040 0.000 3.294 156 I HA 0.864 5.060 4.170 0.044 0.000 0.311 156 I C 0.680 176.797 176.117 0.001 0.000 1.111 156 I CA -1.272 60.020 61.300 -0.013 0.000 0.976 156 I CB 1.467 39.453 38.000 -0.024 0.000 1.260 156 I HN 0.672 nan 8.210 nan 0.000 0.474 157 K N 1.178 121.589 120.400 0.018 0.000 3.257 157 K HA 0.665 5.011 4.320 0.044 0.000 0.185 157 K C 0.299 176.905 176.600 0.010 0.000 1.120 157 K CA 0.075 56.367 56.287 0.008 0.000 1.419 157 K CB -0.313 32.191 32.500 0.006 0.000 1.952 157 K HN 0.732 nan 8.250 nan 0.000 0.477 158 A N 2.647 125.476 122.820 0.015 0.000 2.327 158 A HA 0.290 4.636 4.320 0.044 0.000 0.283 158 A C -2.324 175.292 177.584 0.053 0.000 1.127 158 A CA -1.358 50.692 52.037 0.020 0.000 0.810 158 A CB -0.013 18.995 19.000 0.015 0.000 1.066 158 A HN 0.218 nan 8.150 nan 0.000 0.492 159 P HA 0.170 nan 4.420 nan 0.000 0.231 159 P C -0.800 176.579 177.300 0.133 0.000 1.811 159 P CA 0.067 63.257 63.100 0.149 0.000 1.051 159 P CB -0.258 31.502 31.700 0.100 0.000 1.951 160 I N 1.997 122.674 120.570 0.178 0.000 2.291 160 I HA 0.319 4.515 4.170 0.044 0.000 0.292 160 I C 1.262 177.588 176.117 0.349 0.000 1.064 160 I CA -0.248 61.154 61.300 0.170 0.000 1.269 160 I CB 0.504 38.562 38.000 0.096 0.000 1.418 160 I HN 0.143 nan 8.210 nan 0.000 0.485 161 G N 3.853 112.786 108.800 0.221 0.000 2.642 161 G HA2 0.468 4.454 3.960 0.044 0.000 0.291 161 G HA3 0.468 4.454 3.960 0.044 0.000 0.291 161 G C 0.637 175.785 174.900 0.413 0.000 1.345 161 G CA -0.060 45.247 45.100 0.345 0.000 1.043 161 G HN 0.529 nan 8.290 nan 0.000 0.528 162 T N -2.820 111.915 114.554 0.303 0.000 3.069 162 T HA 0.360 4.737 4.350 0.044 0.000 0.252 162 T C 1.150 176.043 174.700 0.322 0.000 1.053 162 T CA 0.461 62.671 62.100 0.183 0.000 0.964 162 T CB 0.211 69.041 68.868 -0.063 0.000 1.005 162 T HN 0.707 nan 8.240 nan 0.000 0.532 163 G N 2.457 111.374 108.800 0.194 0.000 2.616 163 G HA2 0.451 4.437 3.960 0.044 0.000 0.268 163 G HA3 0.451 4.437 3.960 0.044 0.000 0.268 163 G C -1.327 173.352 174.900 -0.368 0.000 1.213 163 G CA -1.453 43.672 45.100 0.042 0.000 0.926 163 G HN 0.060 nan 8.290 nan 0.000 0.523 164 P HA 0.001 nan 4.420 nan 0.000 0.230 164 P C -0.573 176.135 177.300 -0.987 0.000 1.158 164 P CA 0.756 63.058 63.100 -1.331 0.000 0.769 164 P CB 0.197 31.015 31.700 -1.469 0.000 0.807 165 W N -0.043 121.144 121.300 -0.188 0.000 2.844 165 W HA 0.579 5.265 4.660 0.043 0.000 0.340 165 W C -0.210 176.332 176.519 0.038 0.000 1.093 165 W CA -0.834 56.485 57.345 -0.044 0.000 1.212 165 W CB 1.387 30.817 29.460 -0.049 0.000 1.422 165 W HN -0.365 nan 8.180 nan 0.000 0.515 166 I N 3.143 123.936 120.570 0.370 0.000 2.498 166 I HA 0.221 4.418 4.170 0.044 0.000 0.290 166 I C -0.743 175.476 176.117 0.170 0.000 1.032 166 I CA -1.277 60.147 61.300 0.207 0.000 1.073 166 I CB 1.625 39.692 38.000 0.112 0.000 1.251 166 I HN 0.136 nan 8.210 nan 0.000 0.426 167 L N 6.186 127.392 121.223 -0.027 0.000 2.433 167 L HA 0.089 4.456 4.340 0.044 0.000 0.275 167 L C 1.151 177.880 176.870 -0.235 0.000 1.128 167 L CA 0.883 55.465 54.840 -0.430 0.000 0.875 167 L CB 0.573 42.349 42.059 -0.472 0.000 1.171 167 L HN 0.734 nan 8.230 nan 0.000 0.463 168 Q N 3.497 123.163 119.800 -0.225 0.000 2.089 168 Q HA 0.064 4.430 4.340 0.044 0.000 0.195 168 Q C -0.015 175.928 176.000 -0.096 0.000 0.963 168 Q CA 0.905 56.648 55.803 -0.099 0.000 0.834 168 Q CB 0.433 29.144 28.738 -0.045 0.000 0.906 168 Q HN 0.797 nan 8.270 nan 0.000 0.452 169 E N -0.504 119.622 120.200 -0.124 0.000 2.375 169 E HA 0.316 4.692 4.350 0.044 0.000 0.280 169 E C -2.007 174.565 176.600 -0.047 0.000 0.972 169 E CA -0.358 56.019 56.400 -0.039 0.000 0.782 169 E CB 2.303 32.035 29.700 0.054 0.000 1.229 169 E HN 0.022 nan 8.360 nan 0.000 0.439 170 S N 2.585 118.264 115.700 -0.036 0.000 2.668 170 S HA 0.475 4.971 4.470 0.044 0.000 0.277 170 S C -1.752 172.775 174.600 -0.122 0.000 1.170 170 S CA -0.694 57.462 58.200 -0.073 0.000 0.994 170 S CB 1.030 64.161 63.200 -0.114 0.000 1.051 170 S HN 0.381 nan 8.310 nan 0.000 0.484 171 K N 4.064 124.308 120.400 -0.260 0.000 2.483 171 K HA 0.525 4.871 4.320 0.044 0.000 0.256 171 K C -0.942 175.488 176.600 -0.284 0.000 0.961 171 K CA -0.767 55.300 56.287 -0.367 0.000 0.873 171 K CB 0.958 33.013 32.500 -0.741 0.000 1.107 171 K HN 0.583 nan 8.250 nan 0.000 0.432 172 L N 4.421 125.547 121.223 -0.162 0.000 2.601 172 L HA 0.046 4.413 4.340 0.044 0.000 0.277 172 L C 0.314 177.129 176.870 -0.092 0.000 1.219 172 L CA 1.350 56.132 54.840 -0.097 0.000 0.915 172 L CB -0.443 41.577 42.059 -0.065 0.000 1.160 172 L HN 0.973 nan 8.230 nan 0.000 0.494 173 N N 1.484 120.156 118.700 -0.047 0.000 2.828 173 N HA -0.265 4.502 4.740 0.044 0.000 0.248 173 N C 0.687 176.181 175.510 -0.026 0.000 1.044 173 N CA 1.620 54.658 53.050 -0.020 0.000 0.851 173 N CB -0.597 37.878 38.487 -0.019 0.000 1.136 173 N HN 0.853 nan 8.380 nan 0.000 0.572 174 Q N -1.703 118.044 119.800 -0.087 0.000 2.618 174 Q HA 0.411 4.778 4.340 0.044 0.000 0.209 174 Q C -0.684 175.346 176.000 0.050 0.000 0.797 174 Q CA 1.174 56.921 55.803 -0.094 0.000 0.888 174 Q CB 0.780 29.314 28.738 -0.341 0.000 1.244 174 Q HN 0.531 nan 8.270 nan 0.000 0.626 175 Y N -2.850 117.498 120.300 0.081 0.000 2.702 175 Y HA 0.644 5.220 4.550 0.044 0.000 0.336 175 Y C -1.847 174.108 175.900 0.093 0.000 1.203 175 Y CA -1.466 56.701 58.100 0.112 0.000 1.072 175 Y CB 0.980 39.492 38.460 0.088 0.000 1.327 175 Y HN -0.208 nan 8.280 nan 0.000 0.456 176 D N 1.531 122.186 120.400 0.425 0.000 2.646 176 D HA 0.556 5.222 4.640 0.044 0.000 0.245 176 D C -1.298 175.172 176.300 0.284 0.000 1.099 176 D CA -0.492 53.656 54.000 0.247 0.000 0.849 176 D CB 3.127 43.993 40.800 0.110 0.000 1.448 176 D HN 0.480 nan 8.370 nan 0.000 0.489 177 V N 2.438 122.386 119.914 0.057 0.000 2.448 177 V HA 0.483 4.629 4.120 0.044 0.000 0.295 177 V C -0.623 175.389 176.094 -0.137 0.000 1.025 177 V CA -0.669 61.654 62.300 0.039 0.000 0.859 177 V CB 0.970 32.790 31.823 -0.004 0.000 0.988 177 V HN 0.358 nan 8.190 nan 0.000 0.431 178 F N 3.071 123.041 119.950 0.033 0.000 2.538 178 F HA 0.809 5.362 4.527 0.044 0.000 0.325 178 F C 0.060 175.901 175.800 0.068 0.000 1.066 178 F CA -0.832 57.184 58.000 0.026 0.000 0.946 178 F CB 2.192 41.155 39.000 -0.062 0.000 1.199 178 F HN 0.204 nan 8.300 nan 0.000 0.473 179 V N 1.828 121.967 119.914 0.376 0.000 2.925 179 V HA 0.436 4.582 4.120 0.044 0.000 0.311 179 V C -0.516 175.827 176.094 0.414 0.000 1.104 179 V CA -1.168 61.321 62.300 0.316 0.000 0.954 179 V CB 2.355 34.269 31.823 0.153 0.000 1.022 179 V HN 0.696 nan 8.190 nan 0.000 0.427 180 R N 2.905 123.582 120.500 0.294 0.000 2.570 180 R HA 0.062 4.428 4.340 0.044 0.000 0.277 180 R C 0.170 176.437 176.300 -0.055 0.000 1.039 180 R CA -0.093 55.986 56.100 -0.035 0.000 1.065 180 R CB 0.258 30.495 30.300 -0.105 0.000 0.964 180 R HN 0.732 nan 8.270 nan 0.000 0.428 181 N N 3.304 121.904 118.700 -0.167 0.000 2.406 181 N HA -0.052 4.714 4.740 0.044 0.000 0.265 181 N C -0.066 175.415 175.510 -0.049 0.000 1.203 181 N CA 0.186 53.192 53.050 -0.073 0.000 0.945 181 N CB 0.917 39.350 38.487 -0.089 0.000 1.165 181 N HN 0.551 nan 8.380 nan 0.000 0.485 182 E N 2.151 122.348 120.200 -0.006 0.000 2.482 182 E HA 0.004 4.380 4.350 0.044 0.000 0.196 182 E C -0.156 176.456 176.600 0.021 0.000 1.047 182 E CA 0.447 56.847 56.400 -0.000 0.000 0.869 182 E CB 0.152 29.856 29.700 0.007 0.000 0.836 182 E HN 0.583 nan 8.360 nan 0.000 0.520 183 N N 0.183 118.912 118.700 0.048 0.000 2.282 183 N HA -0.031 4.735 4.740 0.044 0.000 0.240 183 N C -0.240 175.332 175.510 0.102 0.000 1.182 183 N CA -0.226 52.862 53.050 0.063 0.000 0.874 183 N CB 0.402 38.928 38.487 0.065 0.000 1.126 183 N HN 0.087 nan 8.380 nan 0.000 0.516 184 Y N 2.314 122.572 120.300 -0.070 0.000 2.702 184 Y HA -0.114 4.462 4.550 0.044 0.000 0.336 184 Y C 1.663 177.502 175.900 -0.101 0.000 1.235 184 Y CA -0.472 57.555 58.100 -0.121 0.000 1.492 184 Y CB 0.408 38.712 38.460 -0.259 0.000 1.308 184 Y HN 0.221 nan 8.280 nan 0.000 0.589 185 W N 4.802 125.709 121.300 -0.654 0.000 2.519 185 W HA 0.165 4.851 4.660 0.043 0.000 0.266 185 W C 0.271 176.339 176.519 -0.752 0.000 1.253 185 W CA 0.655 57.630 57.345 -0.618 0.000 1.274 185 W CB -0.941 28.197 29.460 -0.537 0.000 1.114 185 W HN 0.648 nan 8.180 nan 0.000 0.596 186 G N 1.038 108.559 108.800 -2.132 0.000 2.940 186 G HA2 0.247 4.233 3.960 0.044 0.000 0.164 186 G HA3 0.247 4.233 3.960 0.044 0.000 0.164 186 G C -1.110 173.432 174.900 -0.597 0.000 1.326 186 G CA -0.752 43.438 45.100 -1.517 0.000 1.020 186 G HN -0.087 nan 8.290 nan 0.000 0.586 187 E N 0.718 120.741 120.200 -0.295 0.000 2.417 187 E HA 0.275 4.651 4.350 0.044 0.000 0.261 187 E C -0.332 176.272 176.600 0.008 0.000 1.000 187 E CA 0.153 56.503 56.400 -0.083 0.000 0.919 187 E CB 0.558 30.237 29.700 -0.034 0.000 0.955 187 E HN 0.216 nan 8.360 nan 0.000 0.455 188 K N 5.280 125.660 120.400 -0.033 0.000 2.383 188 K HA 0.233 4.580 4.320 0.044 0.000 0.286 188 K C -2.230 174.309 176.600 -0.103 0.000 1.051 188 K CA -1.297 54.949 56.287 -0.069 0.000 0.974 188 K CB -0.016 32.451 32.500 -0.056 0.000 0.968 188 K HN 0.281 nan 8.250 nan 0.000 0.475 189 P HA 0.041 nan 4.420 nan 0.000 0.272 189 P C -0.021 177.249 177.300 -0.051 0.000 1.223 189 P CA -0.328 62.685 63.100 -0.146 0.000 0.784 189 P CB 1.177 32.661 31.700 -0.359 0.000 0.923 190 A N 3.012 125.850 122.820 0.030 0.000 1.929 190 A HA -0.003 4.344 4.320 0.044 0.000 0.216 190 A C 1.093 178.728 177.584 0.085 0.000 1.176 190 A CA 0.915 52.980 52.037 0.047 0.000 0.628 190 A CB -0.631 18.399 19.000 0.050 0.000 0.816 190 A HN 0.469 nan 8.150 nan 0.000 0.444 191 I N 0.280 120.953 120.570 0.172 0.000 2.634 191 I HA 0.064 4.260 4.170 0.044 0.000 0.284 191 I C 1.404 177.682 176.117 0.267 0.000 1.124 191 I CA 0.321 61.757 61.300 0.227 0.000 1.417 191 I CB 1.154 39.329 38.000 0.292 0.000 1.396 191 I HN 0.203 nan 8.210 nan 0.000 0.571 192 K N 5.395 125.912 120.400 0.195 0.000 2.350 192 K HA 0.166 4.512 4.320 0.044 0.000 0.196 192 K C 0.578 177.315 176.600 0.228 0.000 1.084 192 K CA 0.530 56.918 56.287 0.168 0.000 0.967 192 K CB 0.497 33.047 32.500 0.083 0.000 0.950 192 K HN 0.721 nan 8.250 nan 0.000 0.512 193 K N 0.334 120.828 120.400 0.158 0.000 2.535 193 K HA 0.461 4.807 4.320 0.044 0.000 0.251 193 K C -1.714 174.853 176.600 -0.055 0.000 0.942 193 K CA -0.599 55.737 56.287 0.082 0.000 0.798 193 K CB 1.620 34.142 32.500 0.037 0.000 1.267 193 K HN 0.191 nan 8.250 nan 0.000 0.434 194 I N 2.852 123.339 120.570 -0.138 0.000 2.447 194 I HA 0.245 4.441 4.170 0.044 0.000 0.287 194 I C -0.649 175.357 176.117 -0.185 0.000 1.023 194 I CA -0.778 60.315 61.300 -0.344 0.000 1.083 194 I CB 2.327 39.853 38.000 -0.791 0.000 1.245 194 I HN 0.477 nan 8.210 nan 0.000 0.434 195 T N 5.859 120.265 114.554 -0.246 0.000 2.758 195 T HA 0.497 4.873 4.350 0.044 0.000 0.285 195 T C -0.516 174.063 174.700 -0.202 0.000 0.981 195 T CA -0.286 61.748 62.100 -0.110 0.000 0.965 195 T CB 0.380 69.178 68.868 -0.117 0.000 0.927 195 T HN 0.105 nan 8.240 nan 0.000 0.448 196 F N 2.943 122.951 119.950 0.097 0.000 2.371 196 F HA 0.325 4.878 4.527 0.044 0.000 0.363 196 F C 1.134 177.061 175.800 0.212 0.000 1.122 196 F CA -0.833 57.267 58.000 0.168 0.000 1.129 196 F CB 0.441 39.591 39.000 0.250 0.000 1.173 196 F HN 0.467 nan 8.300 nan 0.000 0.489 197 N N 2.073 120.945 118.700 0.286 0.000 2.472 197 N HA 0.292 5.058 4.740 0.044 0.000 0.277 197 N C -0.960 174.718 175.510 0.280 0.000 1.081 197 N CA -0.563 52.644 53.050 0.262 0.000 0.973 197 N CB 1.538 40.123 38.487 0.164 0.000 1.105 197 N HN 0.202 nan 8.380 nan 0.000 0.470 198 V N 4.746 124.808 119.914 0.245 0.000 2.405 198 V HA 0.186 4.332 4.120 0.044 0.000 0.264 198 V C 0.207 176.382 176.094 0.134 0.000 1.048 198 V CA 0.168 62.589 62.300 0.202 0.000 0.966 198 V CB -0.455 31.461 31.823 0.155 0.000 1.015 198 V HN 0.536 nan 8.190 nan 0.000 0.477 199 I N 7.754 128.392 120.570 0.114 0.000 2.542 199 I HA 0.297 4.493 4.170 0.044 0.000 0.278 199 I C -1.621 174.505 176.117 0.014 0.000 1.069 199 I CA -1.448 59.889 61.300 0.062 0.000 1.100 199 I CB 2.379 40.420 38.000 0.068 0.000 1.204 199 I HN 0.381 nan 8.210 nan 0.000 0.470 200 P HA -0.068 nan 4.420 nan 0.000 0.225 200 P C 0.183 177.452 177.300 -0.050 0.000 1.156 200 P CA 0.884 63.963 63.100 -0.035 0.000 0.787 200 P CB 0.275 31.963 31.700 -0.019 0.000 0.802 201 D N 0.252 120.633 120.400 -0.031 0.000 2.225 201 D HA 0.142 4.808 4.640 0.044 0.000 0.248 201 D C -1.399 174.876 176.300 -0.041 0.000 1.096 201 D CA -2.633 51.345 54.000 -0.037 0.000 0.863 201 D CB 1.331 42.118 40.800 -0.021 0.000 1.156 201 D HN -0.164 nan 8.370 nan 0.000 0.450 202 P HA -0.205 nan 4.420 nan 0.000 0.215 202 P C 1.385 178.658 177.300 -0.045 0.000 1.157 202 P CA 1.594 64.654 63.100 -0.067 0.000 0.874 202 P CB -0.213 31.434 31.700 -0.088 0.000 0.790 203 T N -2.096 112.434 114.554 -0.041 0.000 2.821 203 T HA -0.120 4.256 4.350 0.044 0.000 0.267 203 T C 1.704 176.409 174.700 0.008 0.000 1.046 203 T CA 2.360 64.444 62.100 -0.026 0.000 1.139 203 T CB -1.451 67.397 68.868 -0.034 0.000 0.871 203 T HN 0.052 nan 8.240 nan 0.000 0.454 204 T N 1.612 116.171 114.554 0.009 0.000 2.788 204 T HA -0.027 4.350 4.350 0.044 0.000 0.268 204 T C 2.160 176.889 174.700 0.049 0.000 1.044 204 T CA 1.141 63.257 62.100 0.027 0.000 1.139 204 T CB -0.256 68.624 68.868 0.020 0.000 0.867 204 T HN 0.445 nan 8.240 nan 0.000 0.454 205 R N 0.978 121.502 120.500 0.041 0.000 2.073 205 R HA 0.030 4.396 4.340 0.044 0.000 0.234 205 R C 2.940 179.314 176.300 0.123 0.000 1.134 205 R CA 1.324 57.465 56.100 0.068 0.000 0.952 205 R CB -0.602 29.717 30.300 0.032 0.000 0.850 205 R HN 0.404 nan 8.270 nan 0.000 0.433 206 A N 0.793 123.680 122.820 0.112 0.000 1.883 206 A HA -0.145 4.202 4.320 0.044 0.000 0.217 206 A C 2.391 180.135 177.584 0.266 0.000 1.186 206 A CA 1.646 53.812 52.037 0.216 0.000 0.624 206 A CB -0.684 18.361 19.000 0.075 0.000 0.822 206 A HN 0.129 nan 8.150 nan 0.000 0.444 207 V N -0.148 119.859 119.914 0.154 0.000 2.343 207 V HA -0.263 3.883 4.120 0.044 0.000 0.247 207 V C 3.056 179.210 176.094 0.101 0.000 1.051 207 V CA 1.981 64.356 62.300 0.125 0.000 1.036 207 V CB -1.287 30.581 31.823 0.075 0.000 0.654 207 V HN 0.634 nan 8.190 nan 0.000 0.451 208 A N -0.601 122.278 122.820 0.097 0.000 1.940 208 A HA -0.253 4.093 4.320 0.044 0.000 0.219 208 A C 2.114 179.728 177.584 0.051 0.000 1.176 208 A CA 2.067 54.145 52.037 0.068 0.000 0.631 208 A CB -0.711 18.336 19.000 0.078 0.000 0.814 208 A HN 0.544 nan 8.150 nan 0.000 0.446 209 F N 0.640 120.575 119.950 -0.024 0.000 2.146 209 F HA -0.113 4.441 4.527 0.044 0.000 0.298 209 F C 2.170 177.845 175.800 -0.209 0.000 1.096 209 F CA 2.077 60.004 58.000 -0.121 0.000 1.275 209 F CB -0.210 38.699 39.000 -0.152 0.000 1.008 209 F HN 0.345 nan 8.300 nan 0.000 0.480 210 E N -0.592 119.552 120.200 -0.094 0.000 2.077 210 E HA -0.221 4.155 4.350 0.044 0.000 0.193 210 E C 2.098 178.615 176.600 -0.139 0.000 0.989 210 E CA 1.940 58.259 56.400 -0.135 0.000 0.800 210 E CB -0.280 29.490 29.700 0.116 0.000 0.746 210 E HN 0.520 nan 8.360 nan 0.000 0.452 211 T N -3.044 111.456 114.554 -0.090 0.000 3.113 211 T HA 0.090 4.466 4.350 0.044 0.000 0.263 211 T C 1.486 176.109 174.700 -0.128 0.000 1.143 211 T CA 0.642 62.697 62.100 -0.073 0.000 1.090 211 T CB 0.257 69.107 68.868 -0.031 0.000 0.922 211 T HN 0.311 nan 8.240 nan 0.000 0.521 212 G N 1.191 109.849 108.800 -0.238 0.000 2.141 212 G HA2 -0.228 3.758 3.960 0.044 0.000 0.242 212 G HA3 -0.228 3.758 3.960 0.044 0.000 0.242 212 G C 0.457 175.255 174.900 -0.170 0.000 0.982 212 G CA 0.243 45.185 45.100 -0.263 0.000 0.662 212 G HN 0.506 nan 8.290 nan 0.000 0.527 213 D N 0.054 120.384 120.400 -0.117 0.000 2.224 213 D HA 0.091 4.757 4.640 0.044 0.000 0.205 213 D C 1.679 177.953 176.300 -0.044 0.000 0.965 213 D CA 1.496 55.461 54.000 -0.058 0.000 0.852 213 D CB 0.181 40.969 40.800 -0.020 0.000 0.947 213 D HN 0.882 nan 8.370 nan 0.000 0.494 214 I N -2.707 117.836 120.570 -0.045 0.000 2.730 214 I HA 0.350 4.546 4.170 0.044 0.000 0.298 214 I C -0.333 175.809 176.117 0.041 0.000 1.089 214 I CA -0.794 60.518 61.300 0.019 0.000 1.041 214 I CB 2.622 40.679 38.000 0.095 0.000 1.235 214 I HN -0.425 nan 8.210 nan 0.000 0.423 215 D N 3.709 124.155 120.400 0.076 0.000 2.366 215 D HA 0.297 4.963 4.640 0.044 0.000 0.205 215 D C 0.091 176.555 176.300 0.273 0.000 1.022 215 D CA 0.800 54.877 54.000 0.128 0.000 0.868 215 D CB 1.535 42.365 40.800 0.050 0.000 0.953 215 D HN 0.354 nan 8.370 nan 0.000 0.514 216 L N 1.021 122.376 121.223 0.221 0.000 2.543 216 L HA 0.348 4.714 4.340 0.044 0.000 0.265 216 L C -1.848 175.103 176.870 0.134 0.000 0.945 216 L CA -0.459 54.478 54.840 0.162 0.000 0.869 216 L CB 2.085 44.228 42.059 0.139 0.000 1.294 216 L HN -0.240 nan 8.230 nan 0.000 0.405 217 L N 4.545 125.808 121.223 0.068 0.000 2.346 217 L HA 0.541 4.908 4.340 0.044 0.000 0.276 217 L C -1.510 175.443 176.870 0.137 0.000 1.006 217 L CA -0.670 54.222 54.840 0.087 0.000 0.817 217 L CB 2.173 44.235 42.059 0.006 0.000 1.272 217 L HN 0.493 nan 8.230 nan 0.000 0.421 218 Y N 2.151 122.472 120.300 0.035 0.000 2.323 218 Y HA 0.667 5.243 4.550 0.044 0.000 0.322 218 Y C -0.225 175.710 175.900 0.058 0.000 1.133 218 Y CA -0.328 57.788 58.100 0.026 0.000 1.093 218 Y CB 1.820 40.268 38.460 -0.020 0.000 1.203 218 Y HN 0.645 nan 8.280 nan 0.000 0.427 219 G N 3.839 112.641 108.800 0.003 0.000 2.428 219 G HA2 0.198 4.184 3.960 0.044 0.000 0.305 219 G HA3 0.198 4.184 3.960 0.044 0.000 0.305 219 G C -1.462 173.368 174.900 -0.117 0.000 1.260 219 G CA -0.724 44.395 45.100 0.033 0.000 0.853 219 G HN 0.740 nan 8.290 nan 0.000 0.480 220 N N -0.517 118.126 118.700 -0.096 0.000 2.547 220 N HA 0.200 4.967 4.740 0.044 0.000 0.301 220 N C 1.315 176.713 175.510 -0.188 0.000 1.328 220 N CA 0.395 53.365 53.050 -0.133 0.000 0.932 220 N CB 0.056 38.496 38.487 -0.078 0.000 1.104 220 N HN 0.588 nan 8.380 nan 0.000 0.548 221 E N -1.463 118.630 120.200 -0.178 0.000 2.409 221 E HA -0.059 4.317 4.350 0.044 0.000 0.198 221 E C 1.097 177.583 176.600 -0.190 0.000 1.024 221 E CA 1.218 57.496 56.400 -0.203 0.000 0.861 221 E CB -0.936 28.664 29.700 -0.166 0.000 0.788 221 E HN 0.750 nan 8.360 nan 0.000 0.521 222 G N 1.173 109.872 108.800 -0.168 0.000 3.088 222 G HA2 0.037 4.023 3.960 0.044 0.000 0.212 222 G HA3 0.037 4.023 3.960 0.044 0.000 0.212 222 G C 1.300 176.097 174.900 -0.170 0.000 1.173 222 G CA 0.166 45.169 45.100 -0.162 0.000 0.779 222 G HN 0.246 nan 8.290 nan 0.000 0.540 223 L N 0.339 121.452 121.223 -0.182 0.000 2.042 223 L HA 0.238 4.604 4.340 0.044 0.000 0.210 223 L C 0.908 177.698 176.870 -0.133 0.000 1.076 223 L CA 1.714 56.455 54.840 -0.165 0.000 0.749 223 L CB -0.108 41.854 42.059 -0.161 0.000 0.893 223 L HN 0.345 nan 8.230 nan 0.000 0.432 224 L N -6.614 114.523 121.223 -0.143 0.000 2.720 224 L HA 0.592 4.958 4.340 0.044 0.000 0.261 224 L C -2.761 174.019 176.870 -0.149 0.000 1.046 224 L CA -1.908 52.860 54.840 -0.120 0.000 0.886 224 L CB 0.806 42.817 42.059 -0.081 0.000 1.493 224 L HN -0.381 nan 8.230 nan 0.000 0.407 225 P HA 0.247 nan 4.420 nan 0.000 0.268 225 P C 0.564 177.743 177.300 -0.203 0.000 1.204 225 P CA -0.088 62.907 63.100 -0.174 0.000 0.768 225 P CB 0.756 32.349 31.700 -0.179 0.000 0.842 226 L N 1.880 122.991 121.223 -0.186 0.000 2.217 226 L HA -0.132 4.234 4.340 0.044 0.000 0.211 226 L C 1.861 178.530 176.870 -0.335 0.000 1.107 226 L CA 1.294 56.041 54.840 -0.156 0.000 0.783 226 L CB -0.640 41.372 42.059 -0.078 0.000 0.919 226 L HN 0.435 nan 8.230 nan 0.000 0.442 227 D N -1.362 118.672 120.400 -0.610 0.000 2.144 227 D HA -0.165 4.502 4.640 0.044 0.000 0.200 227 D C 1.852 177.767 176.300 -0.642 0.000 0.978 227 D CA 1.602 54.922 54.000 -1.134 0.000 0.833 227 D CB -0.718 39.549 40.800 -0.889 0.000 0.961 227 D HN 0.104 nan 8.370 nan 0.000 0.470 228 T N -0.017 114.249 114.554 -0.480 0.000 2.777 228 T HA -0.091 4.286 4.350 0.044 0.000 0.266 228 T C 1.482 175.758 174.700 -0.707 0.000 1.040 228 T CA 1.011 62.748 62.100 -0.605 0.000 1.141 228 T CB -0.660 67.831 68.868 -0.628 0.000 0.868 228 T HN 0.180 nan 8.240 nan 0.000 0.444 229 F N 2.418 122.033 119.950 -0.558 0.000 2.095 229 F HA -0.105 4.449 4.527 0.044 0.000 0.298 229 F C 2.458 178.162 175.800 -0.161 0.000 1.104 229 F CA 1.176 58.985 58.000 -0.319 0.000 1.232 229 F CB -0.711 38.162 39.000 -0.210 0.000 0.987 229 F HN 0.147 nan 8.300 nan 0.000 0.475 230 A N 0.504 123.231 122.820 -0.156 0.000 1.883 230 A HA -0.241 4.105 4.320 0.044 0.000 0.217 230 A C 2.375 179.889 177.584 -0.116 0.000 1.186 230 A CA 1.859 53.830 52.037 -0.111 0.000 0.624 230 A CB -0.966 18.096 19.000 0.103 0.000 0.822 230 A HN 0.499 nan 8.150 nan 0.000 0.444 231 R N -1.620 118.801 120.500 -0.133 0.000 2.091 231 R HA -0.156 4.210 4.340 0.044 0.000 0.238 231 R C 1.762 178.147 176.300 0.143 0.000 1.136 231 R CA 1.891 57.982 56.100 -0.015 0.000 0.959 231 R CB -0.394 29.881 30.300 -0.042 0.000 0.856 231 R HN 0.427 nan 8.270 nan 0.000 0.437 232 F N 0.892 120.801 119.950 -0.068 0.000 2.216 232 F HA -0.121 4.432 4.527 0.044 0.000 0.300 232 F C 2.656 178.408 175.800 -0.081 0.000 1.085 232 F CA 1.421 59.441 58.000 0.034 0.000 1.326 232 F CB -1.062 37.894 39.000 -0.073 0.000 1.027 232 F HN 0.185 nan 8.300 nan 0.000 0.497 233 S N -0.670 114.963 115.700 -0.113 0.000 2.507 233 S HA -0.158 4.338 4.470 0.044 0.000 0.235 233 S C 1.474 176.037 174.600 -0.061 0.000 0.988 233 S CA 0.815 58.898 58.200 -0.195 0.000 0.944 233 S CB -0.469 62.510 63.200 -0.368 0.000 0.762 233 S HN 0.559 nan 8.310 nan 0.000 0.526 234 Q N 0.459 120.254 119.800 -0.008 0.000 2.352 234 Q HA 0.270 4.637 4.340 0.044 0.000 0.212 234 Q C -0.030 175.968 176.000 -0.004 0.000 0.888 234 Q CA -0.254 55.550 55.803 0.001 0.000 0.934 234 Q CB 0.132 28.877 28.738 0.012 0.000 1.093 234 Q HN 0.414 nan 8.270 nan 0.000 0.523 235 N N 2.337 121.041 118.700 0.006 0.000 2.401 235 N HA 0.050 4.816 4.740 0.044 0.000 0.255 235 N C -1.808 173.613 175.510 -0.148 0.000 1.110 235 N CA -1.547 51.441 53.050 -0.104 0.000 0.949 235 N CB 1.259 39.626 38.487 -0.201 0.000 1.110 235 N HN -0.011 nan 8.380 nan 0.000 0.490 236 P HA -0.089 nan 4.420 nan 0.000 0.222 236 P C 0.656 177.888 177.300 -0.113 0.000 1.147 236 P CA 0.716 63.766 63.100 -0.084 0.000 0.790 236 P CB 0.245 31.904 31.700 -0.069 0.000 0.780 237 A N -2.080 120.579 122.820 -0.267 0.000 2.167 237 A HA 0.004 4.351 4.320 0.044 0.000 0.214 237 A C 0.455 177.984 177.584 -0.092 0.000 1.151 237 A CA 0.729 52.602 52.037 -0.273 0.000 0.735 237 A CB -0.704 18.035 19.000 -0.436 0.000 0.802 237 A HN 0.101 nan 8.150 nan 0.000 0.467 238 Y N -2.190 118.129 120.300 0.032 0.000 2.630 238 Y HA 0.635 5.211 4.550 0.044 0.000 0.337 238 Y C -0.039 175.931 175.900 0.116 0.000 1.051 238 Y CA -2.218 55.935 58.100 0.090 0.000 1.121 238 Y CB 0.593 39.063 38.460 0.016 0.000 1.299 238 Y HN 0.249 nan 8.280 nan 0.000 0.498 239 H N 0.018 119.206 119.070 0.198 0.000 2.529 239 H HA 0.652 5.234 4.556 0.044 0.000 0.348 239 H C -0.915 174.429 175.328 0.028 0.000 1.079 239 H CA -0.573 55.527 56.048 0.086 0.000 1.198 239 H CB 1.395 31.203 29.762 0.076 0.000 1.521 239 H HN 0.728 nan 8.280 nan 0.000 0.514 240 T N 2.172 116.415 114.554 -0.518 0.000 2.906 240 T HA 0.642 5.019 4.350 0.044 0.000 0.295 240 T C -0.801 173.647 174.700 -0.420 0.000 1.075 240 T CA -1.018 60.849 62.100 -0.389 0.000 1.005 240 T CB 2.191 70.816 68.868 -0.404 0.000 1.136 240 T HN 0.665 nan 8.240 nan 0.000 0.498 241 Q N 0.345 120.111 119.800 -0.058 0.000 2.416 241 Q HA 0.735 5.102 4.340 0.044 0.000 0.281 241 Q C -1.923 174.227 176.000 0.250 0.000 1.067 241 Q CA -1.091 54.755 55.803 0.072 0.000 0.809 241 Q CB 2.990 31.776 28.738 0.082 0.000 1.418 241 Q HN 0.661 nan 8.270 nan 0.000 0.411 242 L N 1.244 122.585 121.223 0.195 0.000 2.482 242 L HA 0.433 4.799 4.340 0.044 0.000 0.269 242 L C -0.581 176.288 176.870 -0.003 0.000 0.967 242 L CA -0.107 54.779 54.840 0.078 0.000 0.851 242 L CB 2.059 44.197 42.059 0.132 0.000 1.242 242 L HN 0.825 nan 8.230 nan 0.000 0.404 243 S N 3.236 118.822 115.700 -0.191 0.000 2.634 243 S HA 0.437 4.933 4.470 0.044 0.000 0.261 243 S C 0.068 174.548 174.600 -0.199 0.000 1.271 243 S CA -0.558 57.425 58.200 -0.362 0.000 0.985 243 S CB 0.538 63.167 63.200 -0.952 0.000 0.968 243 S HN 0.732 nan 8.310 nan 0.000 0.568 244 Q N 1.099 120.794 119.800 -0.174 0.000 2.421 244 Q HA 0.255 4.621 4.340 0.044 0.000 0.255 244 Q C -2.274 173.650 176.000 -0.126 0.000 1.013 244 Q CA -1.486 54.253 55.803 -0.106 0.000 0.895 244 Q CB -0.326 28.371 28.738 -0.069 0.000 1.271 244 Q HN 0.479 nan 8.270 nan 0.000 0.460 245 P HA -0.092 nan 4.420 nan 0.000 0.265 245 P C 0.012 177.271 177.300 -0.069 0.000 1.187 245 P CA 0.696 63.762 63.100 -0.056 0.000 0.766 245 P CB 0.307 32.007 31.700 -0.001 0.000 0.820 246 I N -0.011 120.528 120.570 -0.053 0.000 4.139 246 I HA 0.344 4.540 4.170 0.044 0.000 0.320 246 I C 0.528 176.650 176.117 0.008 0.000 1.290 246 I CA 0.182 61.465 61.300 -0.028 0.000 1.253 246 I CB 0.162 38.144 38.000 -0.031 0.000 1.122 246 I HN 0.310 nan 8.210 nan 0.000 0.421 247 E N 0.902 121.111 120.200 0.014 0.000 2.432 247 E HA 0.338 4.715 4.350 0.044 0.000 0.279 247 E C -1.379 175.255 176.600 0.057 0.000 1.099 247 E CA -0.804 55.608 56.400 0.020 0.000 0.859 247 E CB 1.187 30.893 29.700 0.009 0.000 1.402 247 E HN -0.054 nan 8.360 nan 0.000 0.451 248 T N 0.770 115.319 114.554 -0.008 0.000 2.829 248 T HA 0.482 4.859 4.350 0.044 0.000 0.282 248 T C -0.449 174.173 174.700 -0.130 0.000 0.990 248 T CA -0.569 61.530 62.100 -0.002 0.000 1.028 248 T CB 1.438 70.249 68.868 -0.096 0.000 0.951 248 T HN 0.310 nan 8.240 nan 0.000 0.460 249 V N 5.673 125.518 119.914 -0.114 0.000 2.435 249 V HA 0.742 4.889 4.120 0.044 0.000 0.290 249 V C -0.015 176.033 176.094 -0.075 0.000 1.030 249 V CA -0.598 61.655 62.300 -0.078 0.000 0.881 249 V CB 1.329 33.132 31.823 -0.035 0.000 0.983 249 V HN 0.900 nan 8.190 nan 0.000 0.445 250 M N 5.381 124.973 119.600 -0.013 0.000 2.773 250 M HA 0.613 5.119 4.480 0.044 0.000 0.270 250 M C -2.245 174.087 176.300 0.055 0.000 1.238 250 M CA -0.707 54.589 55.300 -0.007 0.000 0.832 250 M CB 1.952 34.514 32.600 -0.064 0.000 1.672 250 M HN 0.325 nan 8.290 nan 0.000 0.480 251 L N 1.799 123.022 121.223 0.001 0.000 2.357 251 L HA 0.827 5.194 4.340 0.044 0.000 0.273 251 L C 0.256 177.200 176.870 0.123 0.000 1.080 251 L CA -0.790 54.022 54.840 -0.048 0.000 0.803 251 L CB 1.632 43.586 42.059 -0.176 0.000 1.174 251 L HN 0.938 nan 8.230 nan 0.000 0.443 252 A N 4.153 127.038 122.820 0.109 0.000 2.304 252 A HA 0.752 5.099 4.320 0.044 0.000 0.323 252 A C -0.670 176.953 177.584 0.065 0.000 1.195 252 A CA -0.526 51.582 52.037 0.118 0.000 0.826 252 A CB 0.594 19.678 19.000 0.140 0.000 1.184 252 A HN 0.631 nan 8.150 nan 0.000 0.496 253 L N 2.157 123.370 121.223 -0.017 0.000 2.317 253 L HA 0.400 4.766 4.340 0.044 0.000 0.281 253 L C 0.209 177.074 176.870 -0.008 0.000 1.024 253 L CA -0.993 53.848 54.840 0.003 0.000 0.810 253 L CB 1.300 43.317 42.059 -0.070 0.000 1.240 253 L HN 0.686 nan 8.230 nan 0.000 0.427 254 N N 1.459 120.147 118.700 -0.020 0.000 2.448 254 N HA 0.011 4.778 4.740 0.044 0.000 0.250 254 N C 1.088 176.504 175.510 -0.157 0.000 1.136 254 N CA -0.074 52.871 53.050 -0.175 0.000 0.953 254 N CB 1.114 39.336 38.487 -0.442 0.000 1.251 254 N HN 0.760 nan 8.380 nan 0.000 0.502 255 T N 0.140 114.607 114.554 -0.144 0.000 3.098 255 T HA -0.023 4.353 4.350 0.044 0.000 0.266 255 T C 1.254 175.886 174.700 -0.114 0.000 1.145 255 T CA 0.873 62.900 62.100 -0.121 0.000 1.092 255 T CB 0.035 68.829 68.868 -0.123 0.000 0.908 255 T HN 0.355 nan 8.240 nan 0.000 0.526 256 A N 0.154 122.888 122.820 -0.143 0.000 2.348 256 A HA 0.431 4.777 4.320 0.044 0.000 0.224 256 A C 0.843 178.358 177.584 -0.115 0.000 1.227 256 A CA -0.293 51.669 52.037 -0.125 0.000 0.885 256 A CB 0.063 18.979 19.000 -0.140 0.000 0.933 256 A HN 0.502 nan 8.150 nan 0.000 0.506 257 K N 0.455 120.778 120.400 -0.128 0.000 2.397 257 K HA 0.637 4.983 4.320 0.044 0.000 0.253 257 K C -0.377 176.184 176.600 -0.065 0.000 0.932 257 K CA -0.602 55.621 56.287 -0.107 0.000 0.795 257 K CB 1.659 34.064 32.500 -0.158 0.000 1.159 257 K HN 0.143 nan 8.250 nan 0.000 0.424 258 A N 4.414 127.218 122.820 -0.027 0.000 2.498 258 A HA 0.200 4.547 4.320 0.044 0.000 0.239 258 A C -1.720 175.862 177.584 -0.003 0.000 1.068 258 A CA -0.809 51.237 52.037 0.016 0.000 0.766 258 A CB -0.109 18.924 19.000 0.054 0.000 1.003 258 A HN 0.726 nan 8.150 nan 0.000 0.497 259 P HA 0.034 nan 4.420 nan 0.000 0.261 259 P C 0.855 178.119 177.300 -0.060 0.000 1.268 259 P CA 0.746 63.845 63.100 -0.002 0.000 0.833 259 P CB -0.055 31.548 31.700 -0.162 0.000 1.231 260 T N -2.221 112.286 114.554 -0.078 0.000 3.160 260 T HA -0.085 4.291 4.350 0.044 0.000 0.257 260 T C 1.522 176.183 174.700 -0.066 0.000 1.147 260 T CA 0.394 62.443 62.100 -0.086 0.000 1.064 260 T CB -1.009 67.806 68.868 -0.088 0.000 0.949 260 T HN 0.174 nan 8.240 nan 0.000 0.526 261 N N 1.736 120.411 118.700 -0.042 0.000 2.453 261 N HA -0.113 4.653 4.740 0.044 0.000 0.183 261 N C 0.118 175.624 175.510 -0.006 0.000 1.041 261 N CA 0.471 53.502 53.050 -0.032 0.000 0.900 261 N CB -0.176 38.300 38.487 -0.018 0.000 0.961 261 N HN 0.554 nan 8.380 nan 0.000 0.443 262 E N 0.469 120.679 120.200 0.017 0.000 2.146 262 E HA 0.096 4.472 4.350 0.044 0.000 0.282 262 E C 0.689 177.297 176.600 0.013 0.000 0.989 262 E CA -0.583 55.844 56.400 0.047 0.000 0.799 262 E CB 1.911 31.692 29.700 0.136 0.000 1.088 262 E HN 0.006 nan 8.360 nan 0.000 0.397 263 L N 4.419 125.649 121.223 0.011 0.000 2.013 263 L HA -0.265 4.101 4.340 0.044 0.000 0.212 263 L C 2.054 178.927 176.870 0.006 0.000 1.073 263 L CA 2.600 57.438 54.840 -0.003 0.000 0.753 263 L CB -0.600 41.460 42.059 0.003 0.000 0.890 263 L HN 0.715 nan 8.230 nan 0.000 0.432 264 A N -1.366 121.476 122.820 0.036 0.000 1.978 264 A HA -0.170 4.176 4.320 0.044 0.000 0.220 264 A C 2.265 179.860 177.584 0.017 0.000 1.170 264 A CA 2.075 54.141 52.037 0.048 0.000 0.636 264 A CB -1.098 17.955 19.000 0.088 0.000 0.810 264 A HN 0.364 nan 8.150 nan 0.000 0.448 265 V N -0.283 119.621 119.914 -0.018 0.000 2.379 265 V HA -0.215 3.931 4.120 0.044 0.000 0.245 265 V C 2.601 178.639 176.094 -0.095 0.000 1.044 265 V CA 2.044 64.274 62.300 -0.117 0.000 1.036 265 V CB -0.745 30.949 31.823 -0.215 0.000 0.664 265 V HN 0.524 nan 8.190 nan 0.000 0.453 266 R N -0.128 120.329 120.500 -0.071 0.000 2.092 266 R HA -0.145 4.221 4.340 0.044 0.000 0.231 266 R C 2.299 178.558 176.300 -0.068 0.000 1.119 266 R CA 1.530 57.584 56.100 -0.077 0.000 0.970 266 R CB -0.240 30.012 30.300 -0.081 0.000 0.864 266 R HN 0.618 nan 8.270 nan 0.000 0.440 267 E N 0.572 120.749 120.200 -0.037 0.000 2.051 267 E HA -0.159 4.217 4.350 0.044 0.000 0.192 267 E C 2.075 178.712 176.600 0.062 0.000 0.991 267 E CA 1.134 57.527 56.400 -0.012 0.000 0.799 267 E CB -0.109 29.622 29.700 0.051 0.000 0.748 267 E HN 0.332 nan 8.360 nan 0.000 0.449 268 A N 1.297 124.160 122.820 0.072 0.000 1.908 268 A HA -0.178 4.168 4.320 0.044 0.000 0.218 268 A C 2.201 179.821 177.584 0.061 0.000 1.181 268 A CA 1.157 53.254 52.037 0.100 0.000 0.627 268 A CB -0.702 18.307 19.000 0.015 0.000 0.818 268 A HN 0.142 nan 8.150 nan 0.000 0.445 269 L N -0.309 120.905 121.223 -0.016 0.000 2.131 269 L HA -0.163 4.203 4.340 0.044 0.000 0.210 269 L C 2.004 178.853 176.870 -0.035 0.000 1.092 269 L CA 1.017 55.836 54.840 -0.035 0.000 0.759 269 L CB -0.607 41.409 42.059 -0.072 0.000 0.903 269 L HN 0.425 nan 8.230 nan 0.000 0.435 270 N N -0.876 117.776 118.700 -0.081 0.000 2.550 270 N HA -0.116 4.650 4.740 0.044 0.000 0.186 270 N C 1.083 176.454 175.510 -0.231 0.000 1.110 270 N CA 0.931 53.878 53.050 -0.171 0.000 0.912 270 N CB 0.228 38.556 38.487 -0.265 0.000 0.968 270 N HN 0.382 nan 8.380 nan 0.000 0.448 271 Y N -0.312 119.979 120.300 -0.015 0.000 2.467 271 Y HA 0.316 4.884 4.550 0.031 0.000 0.250 271 Y C 1.903 177.812 175.900 0.014 0.000 1.155 271 Y CA -0.293 57.799 58.100 -0.013 0.000 1.249 271 Y CB 0.278 38.705 38.460 -0.056 0.000 1.146 271 Y HN -0.025 nan 8.280 nan 0.000 0.524 272 A N -0.487 122.432 122.820 0.164 0.000 2.030 272 A HA 0.171 4.517 4.320 0.044 0.000 0.215 272 A C 0.668 178.426 177.584 0.290 0.000 1.164 272 A CA 0.437 52.575 52.037 0.168 0.000 0.697 272 A CB -0.299 18.749 19.000 0.080 0.000 0.827 272 A HN 0.004 nan 8.150 nan 0.000 0.457 273 V N 2.035 122.079 119.914 0.217 0.000 2.407 273 V HA 0.178 4.324 4.120 0.044 0.000 0.278 273 V C -0.178 175.942 176.094 0.043 0.000 1.037 273 V CA -0.866 61.495 62.300 0.101 0.000 0.900 273 V CB 1.176 33.003 31.823 0.007 0.000 0.983 273 V HN 0.475 nan 8.190 nan 0.000 0.459 274 N N 4.444 122.931 118.700 -0.356 0.000 2.415 274 N HA 0.171 4.937 4.740 0.044 0.000 0.250 274 N C 0.856 176.206 175.510 -0.266 0.000 1.127 274 N CA 0.024 52.702 53.050 -0.620 0.000 0.945 274 N CB 0.907 38.729 38.487 -1.109 0.000 1.196 274 N HN 0.587 nan 8.380 nan 0.000 0.499 275 K N 2.734 123.045 120.400 -0.148 0.000 2.103 275 K HA -0.090 4.256 4.320 0.044 0.000 0.204 275 K C 1.564 178.098 176.600 -0.110 0.000 1.052 275 K CA 0.901 57.122 56.287 -0.109 0.000 0.945 275 K CB 0.250 32.698 32.500 -0.087 0.000 0.722 275 K HN 0.429 nan 8.250 nan 0.000 0.443 276 K N 0.813 121.149 120.400 -0.107 0.000 2.032 276 K HA -0.121 4.226 4.320 0.044 0.000 0.209 276 K C 2.102 178.637 176.600 -0.107 0.000 1.048 276 K CA 1.721 57.953 56.287 -0.092 0.000 0.927 276 K CB 0.033 32.489 32.500 -0.073 0.000 0.712 276 K HN -0.048 nan 8.250 nan 0.000 0.441 277 S N 1.166 116.779 115.700 -0.145 0.000 2.368 277 S HA -0.128 4.368 4.470 0.044 0.000 0.224 277 S C 1.777 176.307 174.600 -0.117 0.000 1.029 277 S CA 1.146 59.262 58.200 -0.140 0.000 0.988 277 S CB -0.272 62.819 63.200 -0.182 0.000 0.838 277 S HN 0.355 nan 8.310 nan 0.000 0.462 278 L N 1.314 122.466 121.223 -0.119 0.000 2.013 278 L HA -0.139 4.227 4.340 0.044 0.000 0.212 278 L C 2.026 178.852 176.870 -0.074 0.000 1.073 278 L CA 1.574 56.361 54.840 -0.088 0.000 0.753 278 L CB -0.284 41.727 42.059 -0.079 0.000 0.890 278 L HN 0.295 nan 8.230 nan 0.000 0.432 279 I N -0.227 120.297 120.570 -0.077 0.000 2.252 279 I HA -0.281 3.915 4.170 0.044 0.000 0.245 279 I C 1.901 177.983 176.117 -0.060 0.000 1.102 279 I CA 1.260 62.522 61.300 -0.064 0.000 1.385 279 I CB -0.444 37.516 38.000 -0.065 0.000 1.064 279 I HN 0.319 nan 8.210 nan 0.000 0.414 280 D N 0.290 120.643 120.400 -0.079 0.000 2.224 280 D HA -0.147 4.519 4.640 0.044 0.000 0.205 280 D C 1.855 178.091 176.300 -0.107 0.000 0.965 280 D CA 0.873 54.810 54.000 -0.104 0.000 0.852 280 D CB -0.297 40.436 40.800 -0.111 0.000 0.947 280 D HN 0.307 nan 8.370 nan 0.000 0.494 281 N N 0.257 118.910 118.700 -0.077 0.000 2.305 281 N HA 0.001 4.767 4.740 0.044 0.000 0.179 281 N C 1.361 176.858 175.510 -0.021 0.000 1.019 281 N CA 1.057 54.072 53.050 -0.058 0.000 0.869 281 N CB 0.444 38.894 38.487 -0.061 0.000 1.000 281 N HN 0.054 nan 8.380 nan 0.000 0.431 282 A N -0.032 122.774 122.820 -0.024 0.000 2.108 282 A HA 0.326 4.672 4.320 0.044 0.000 0.206 282 A C 1.490 179.073 177.584 -0.001 0.000 1.212 282 A CA 0.042 52.067 52.037 -0.020 0.000 0.843 282 A CB 0.161 19.131 19.000 -0.050 0.000 0.902 282 A HN 0.228 nan 8.150 nan 0.000 0.477 283 L N -2.606 118.620 121.223 0.005 0.000 2.910 283 L HA 0.301 4.668 4.340 0.044 0.000 0.252 283 L C 0.312 177.244 176.870 0.103 0.000 1.195 283 L CA -0.416 54.432 54.840 0.012 0.000 1.003 283 L CB -0.174 41.864 42.059 -0.034 0.000 1.328 283 L HN 0.357 nan 8.230 nan 0.000 0.540 284 Y N 2.101 122.372 120.300 -0.048 0.000 3.617 284 Y HA -0.320 4.257 4.550 0.044 0.000 0.215 284 Y C 1.445 177.335 175.900 -0.016 0.000 1.178 284 Y CA 0.803 58.886 58.100 -0.028 0.000 1.517 284 Y CB -1.217 37.233 38.460 -0.017 0.000 1.457 284 Y HN 0.513 nan 8.280 nan 0.000 0.615 285 G N -0.736 108.061 108.800 -0.005 0.000 2.155 285 G HA2 -0.390 3.596 3.960 0.044 0.000 0.257 285 G HA3 -0.390 3.596 3.960 0.044 0.000 0.257 285 G C 0.810 175.725 174.900 0.026 0.000 0.983 285 G CA 1.054 46.141 45.100 -0.021 0.000 0.676 285 G HN 1.298 nan 8.290 nan 0.000 0.528 286 T N -3.058 111.528 114.554 0.053 0.000 3.107 286 T HA 0.471 4.847 4.350 0.044 0.000 0.249 286 T C 0.827 175.525 174.700 -0.005 0.000 1.096 286 T CA 0.948 63.079 62.100 0.052 0.000 1.012 286 T CB 0.507 69.411 68.868 0.060 0.000 0.977 286 T HN 0.411 nan 8.240 nan 0.000 0.527 287 Q N 0.656 120.445 119.800 -0.019 0.000 2.572 287 Q HA 0.539 4.905 4.340 0.044 0.000 0.284 287 Q C -0.787 175.200 176.000 -0.021 0.000 1.091 287 Q CA -0.743 55.041 55.803 -0.032 0.000 0.840 287 Q CB 1.364 30.069 28.738 -0.055 0.000 1.433 287 Q HN 0.430 nan 8.270 nan 0.000 0.471 288 Q N 0.070 119.864 119.800 -0.010 0.000 2.266 288 Q HA 0.526 4.892 4.340 0.044 0.000 0.261 288 Q C -0.567 175.391 176.000 -0.069 0.000 0.985 288 Q CA -0.771 55.035 55.803 0.006 0.000 0.873 288 Q CB 2.254 31.048 28.738 0.093 0.000 1.306 288 Q HN 0.263 nan 8.270 nan 0.000 0.447 289 V N 1.306 121.178 119.914 -0.071 0.000 2.843 289 V HA 0.325 4.472 4.120 0.044 0.000 0.305 289 V C -0.152 175.762 176.094 -0.300 0.000 1.065 289 V CA 0.028 62.240 62.300 -0.147 0.000 1.116 289 V CB 1.038 32.816 31.823 -0.075 0.000 0.968 289 V HN 0.834 nan 8.190 nan 0.000 0.487 290 A N 3.148 125.673 122.820 -0.491 0.000 2.330 290 A HA 0.648 4.994 4.320 0.044 0.000 0.313 290 A C -0.255 177.161 177.584 -0.280 0.000 1.124 290 A CA -0.579 50.978 52.037 -0.800 0.000 0.774 290 A CB 0.762 18.897 19.000 -1.442 0.000 1.198 290 A HN 0.811 nan 8.150 nan 0.000 0.465 291 D N 1.568 121.930 120.400 -0.063 0.000 2.670 291 D HA 0.261 4.928 4.640 0.044 0.000 0.255 291 D C -0.604 175.763 176.300 0.112 0.000 1.286 291 D CA 0.470 54.483 54.000 0.022 0.000 0.830 291 D CB 1.052 41.881 40.800 0.049 0.000 1.065 291 D HN 0.421 nan 8.370 nan 0.000 0.486 292 T N 0.194 114.814 114.554 0.110 0.000 3.128 292 T HA 0.024 4.400 4.350 0.044 0.000 0.363 292 T C 0.563 175.305 174.700 0.070 0.000 1.610 292 T CA -0.593 61.589 62.100 0.136 0.000 1.126 292 T CB 1.535 70.455 68.868 0.087 0.000 1.416 292 T HN -0.092 nan 8.240 nan 0.000 0.480 293 L N 3.580 124.784 121.223 -0.032 0.000 2.021 293 L HA 0.204 4.570 4.340 0.044 0.000 0.215 293 L C -0.088 176.439 176.870 -0.571 0.000 1.074 293 L CA 2.109 56.718 54.840 -0.384 0.000 0.760 293 L CB -0.286 41.454 42.059 -0.531 0.000 0.889 293 L HN 0.607 nan 8.230 nan 0.000 0.433 294 F N -0.537 119.392 119.950 -0.035 0.000 2.495 294 F HA 0.616 5.168 4.527 0.041 0.000 0.327 294 F C 0.721 176.451 175.800 -0.116 0.000 1.103 294 F CA -0.801 57.145 58.000 -0.090 0.000 0.949 294 F CB 0.803 39.730 39.000 -0.123 0.000 1.142 294 F HN -0.046 nan 8.300 nan 0.000 0.457 295 A N 4.069 126.763 122.820 -0.211 0.000 2.520 295 A HA 0.191 4.538 4.320 0.044 0.000 0.235 295 A C -1.736 175.734 177.584 -0.190 0.000 1.065 295 A CA -0.879 50.836 52.037 -0.536 0.000 0.764 295 A CB -0.200 18.167 19.000 -1.054 0.000 1.002 295 A HN 0.644 nan 8.150 nan 0.000 0.502 296 P HA -0.141 nan 4.420 nan 0.000 0.223 296 P C 1.372 178.615 177.300 -0.096 0.000 1.144 296 P CA 1.825 64.879 63.100 -0.076 0.000 0.783 296 P CB 0.080 31.750 31.700 -0.049 0.000 0.771 297 S N -2.475 113.144 115.700 -0.134 0.000 2.527 297 S HA 0.027 4.523 4.470 0.044 0.000 0.222 297 S C 0.861 175.387 174.600 -0.123 0.000 0.985 297 S CA -0.051 58.077 58.200 -0.120 0.000 0.921 297 S CB -0.994 62.133 63.200 -0.122 0.000 0.772 297 S HN -0.127 nan 8.310 nan 0.000 0.529 298 V N 4.122 123.957 119.914 -0.131 0.000 2.637 298 V HA 0.234 4.380 4.120 0.044 0.000 0.296 298 V C -2.138 173.841 176.094 -0.192 0.000 1.046 298 V CA -1.759 60.453 62.300 -0.147 0.000 1.066 298 V CB 0.341 32.073 31.823 -0.152 0.000 0.968 298 V HN 0.229 nan 8.190 nan 0.000 0.483 299 P HA 0.018 nan 4.420 nan 0.000 0.264 299 P C -0.359 176.723 177.300 -0.364 0.000 1.183 299 P CA 0.572 63.444 63.100 -0.379 0.000 0.763 299 P CB -0.059 31.428 31.700 -0.356 0.000 0.807 300 Y N 0.426 120.618 120.300 -0.180 0.000 4.916 300 Y HA -0.290 4.285 4.550 0.042 0.000 0.247 300 Y C 1.349 177.159 175.900 -0.150 0.000 0.962 300 Y CA 1.047 59.036 58.100 -0.185 0.000 1.933 300 Y CB -2.647 35.568 38.460 -0.409 0.000 1.451 300 Y HN 0.473 nan 8.280 nan 0.000 0.539 301 A N -0.426 122.358 122.820 -0.060 0.000 2.503 301 A HA 0.215 4.561 4.320 0.044 0.000 0.263 301 A C 0.779 178.359 177.584 -0.006 0.000 1.258 301 A CA -0.031 51.996 52.037 -0.017 0.000 0.936 301 A CB 0.005 18.987 19.000 -0.030 0.000 1.070 301 A HN 0.407 nan 8.150 nan 0.000 0.522 302 N N 1.421 120.108 118.700 -0.022 0.000 2.663 302 N HA 0.304 5.071 4.740 0.044 0.000 0.250 302 N C -0.072 175.439 175.510 0.001 0.000 1.129 302 N CA -0.027 53.011 53.050 -0.019 0.000 0.995 302 N CB 0.297 38.764 38.487 -0.035 0.000 1.324 302 N HN 0.391 nan 8.380 nan 0.000 0.512 303 L N 1.069 122.293 121.223 0.002 0.000 2.858 303 L HA 0.316 4.683 4.340 0.044 0.000 0.251 303 L C 1.354 178.224 176.870 -0.000 0.000 1.149 303 L CA -0.164 54.683 54.840 0.012 0.000 0.955 303 L CB 0.356 42.431 42.059 0.026 0.000 1.289 303 L HN 0.494 nan 8.230 nan 0.000 0.542 304 G N 1.541 110.335 108.800 -0.010 0.000 2.225 304 G HA2 -0.290 3.696 3.960 0.044 0.000 0.267 304 G HA3 -0.290 3.696 3.960 0.044 0.000 0.267 304 G C 0.270 175.156 174.900 -0.024 0.000 1.024 304 G CA -0.011 45.085 45.100 -0.008 0.000 0.784 304 G HN 0.259 nan 8.290 nan 0.000 0.507 305 L N -0.250 120.923 121.223 -0.083 0.000 2.514 305 L HA 0.165 4.531 4.340 0.044 0.000 0.280 305 L C 1.250 178.067 176.870 -0.088 0.000 1.223 305 L CA 0.208 54.936 54.840 -0.187 0.000 0.864 305 L CB 0.585 42.315 42.059 -0.549 0.000 1.118 305 L HN 0.262 nan 8.230 nan 0.000 0.494 306 K N 5.012 125.445 120.400 0.055 0.000 2.312 306 K HA 0.312 4.658 4.320 0.044 0.000 0.287 306 K C -2.362 174.379 176.600 0.234 0.000 1.062 306 K CA -1.524 54.847 56.287 0.140 0.000 0.934 306 K CB 0.932 33.521 32.500 0.147 0.000 1.027 306 K HN 0.205 nan 8.250 nan 0.000 0.478 307 P HA 0.078 nan 4.420 nan 0.000 0.275 307 P C -1.164 176.164 177.300 0.046 0.000 1.228 307 P CA -0.384 62.785 63.100 0.114 0.000 0.786 307 P CB 1.051 32.798 31.700 0.078 0.000 0.927 308 S N 2.496 118.143 115.700 -0.089 0.000 2.464 308 S HA 0.172 4.668 4.470 0.044 0.000 0.313 308 S C 0.054 174.581 174.600 -0.123 0.000 1.078 308 S CA -0.572 57.421 58.200 -0.344 0.000 1.096 308 S CB -0.187 62.501 63.200 -0.852 0.000 1.032 308 S HN 0.294 nan 8.310 nan 0.000 0.498 309 Q N 1.604 121.469 119.800 0.110 0.000 2.394 309 Q HA 0.093 4.459 4.340 0.044 0.000 0.248 309 Q C -0.126 176.027 176.000 0.256 0.000 0.992 309 Q CA -0.262 55.639 55.803 0.163 0.000 0.888 309 Q CB 0.370 29.203 28.738 0.158 0.000 1.257 309 Q HN 0.689 nan 8.270 nan 0.000 0.462 310 Y N 2.059 122.417 120.300 0.097 0.000 2.804 310 Y HA -0.060 4.516 4.550 0.044 0.000 0.338 310 Y C -0.548 175.422 175.900 0.117 0.000 1.252 310 Y CA 0.606 58.765 58.100 0.098 0.000 1.576 310 Y CB 0.230 38.715 38.460 0.040 0.000 1.223 310 Y HN 0.450 nan 8.280 nan 0.000 0.536 311 D N 8.462 128.660 120.400 -0.337 0.000 2.445 311 D HA 0.230 4.897 4.640 0.044 0.000 0.236 311 D C -2.447 173.628 176.300 -0.374 0.000 1.315 311 D CA -1.708 52.068 54.000 -0.374 0.000 0.924 311 D CB 1.321 42.001 40.800 -0.201 0.000 1.447 311 D HN 0.263 nan 8.370 nan 0.000 0.532 312 P HA -0.138 nan 4.420 nan 0.000 0.218 312 P C 1.425 178.616 177.300 -0.181 0.000 1.149 312 P CA 0.918 63.860 63.100 -0.263 0.000 0.817 312 P CB 0.423 31.989 31.700 -0.223 0.000 0.785 313 Q N 0.535 120.217 119.800 -0.196 0.000 2.061 313 Q HA -0.242 4.124 4.340 0.044 0.000 0.204 313 Q C 2.265 178.160 176.000 -0.174 0.000 0.984 313 Q CA 1.945 57.657 55.803 -0.151 0.000 0.846 313 Q CB -0.301 28.356 28.738 -0.135 0.000 0.902 313 Q HN 0.062 nan 8.270 nan 0.000 0.421 314 K N -0.166 120.074 120.400 -0.268 0.000 2.057 314 K HA -0.104 4.242 4.320 0.044 0.000 0.206 314 K C 1.893 178.329 176.600 -0.274 0.000 1.050 314 K CA 1.253 57.324 56.287 -0.360 0.000 0.935 314 K CB -0.348 31.732 32.500 -0.700 0.000 0.715 314 K HN 0.257 nan 8.250 nan 0.000 0.439 315 A N 1.483 124.184 122.820 -0.198 0.000 1.892 315 A HA -0.245 4.101 4.320 0.044 0.000 0.218 315 A C 1.962 179.521 177.584 -0.042 0.000 1.188 315 A CA 2.148 54.158 52.037 -0.045 0.000 0.631 315 A CB -0.569 18.436 19.000 0.009 0.000 0.822 315 A HN 0.413 nan 8.150 nan 0.000 0.447 316 K N -0.432 119.935 120.400 -0.056 0.000 2.057 316 K HA -0.076 4.270 4.320 0.044 0.000 0.207 316 K C 2.344 178.932 176.600 -0.020 0.000 1.049 316 K CA 1.180 57.450 56.287 -0.029 0.000 0.931 316 K CB -0.380 32.101 32.500 -0.033 0.000 0.714 316 K HN 0.456 nan 8.250 nan 0.000 0.440 317 A N 1.564 124.355 122.820 -0.049 0.000 1.883 317 A HA -0.154 4.193 4.320 0.044 0.000 0.217 317 A C 2.164 179.740 177.584 -0.013 0.000 1.186 317 A CA 1.335 53.349 52.037 -0.038 0.000 0.624 317 A CB -0.720 18.239 19.000 -0.069 0.000 0.822 317 A HN 0.167 nan 8.150 nan 0.000 0.444 318 L N -1.048 120.164 121.223 -0.019 0.000 2.083 318 L HA -0.188 4.178 4.340 0.044 0.000 0.209 318 L C 2.462 179.369 176.870 0.062 0.000 1.083 318 L CA 0.678 55.529 54.840 0.019 0.000 0.752 318 L CB -0.464 41.612 42.059 0.028 0.000 0.899 318 L HN 0.291 nan 8.230 nan 0.000 0.433 319 L N -0.543 120.718 121.223 0.063 0.000 2.027 319 L HA -0.150 4.216 4.340 0.044 0.000 0.206 319 L C 2.680 179.657 176.870 0.179 0.000 1.074 319 L CA 1.607 56.525 54.840 0.130 0.000 0.745 319 L CB -1.138 40.964 42.059 0.073 0.000 0.898 319 L HN 0.237 nan 8.230 nan 0.000 0.433 320 E N -0.133 120.127 120.200 0.101 0.000 2.049 320 E HA -0.306 4.070 4.350 0.044 0.000 0.198 320 E C 2.167 178.803 176.600 0.059 0.000 1.007 320 E CA 1.425 57.870 56.400 0.074 0.000 0.809 320 E CB -0.175 29.547 29.700 0.036 0.000 0.749 320 E HN 0.416 nan 8.360 nan 0.000 0.450 321 K N 0.607 121.036 120.400 0.049 0.000 2.152 321 K HA -0.090 4.256 4.320 0.044 0.000 0.206 321 K C 1.774 178.401 176.600 0.045 0.000 1.048 321 K CA 1.254 57.562 56.287 0.034 0.000 0.933 321 K CB -0.043 32.473 32.500 0.026 0.000 0.721 321 K HN 0.058 nan 8.250 nan 0.000 0.447 322 A N -0.161 122.716 122.820 0.094 0.000 2.251 322 A HA 0.236 4.583 4.320 0.044 0.000 0.209 322 A C 1.217 178.817 177.584 0.027 0.000 1.187 322 A CA 0.662 52.765 52.037 0.111 0.000 0.823 322 A CB -0.287 18.854 19.000 0.235 0.000 0.846 322 A HN 0.556 nan 8.150 nan 0.000 0.486 323 G N -2.627 106.173 108.800 0.000 0.000 2.141 323 G HA2 -0.251 3.735 3.960 0.044 0.000 0.231 323 G HA3 -0.251 3.735 3.960 0.044 0.000 0.231 323 G C -0.254 174.519 174.900 -0.212 0.000 0.984 323 G CA -0.035 44.991 45.100 -0.124 0.000 0.660 323 G HN 0.452 nan 8.290 nan 0.000 0.525 324 W N 2.112 123.406 121.300 -0.009 0.000 2.318 324 W HA 0.564 5.247 4.660 0.039 0.000 0.362 324 W C 0.987 177.500 176.519 -0.009 0.000 0.978 324 W CA 0.135 57.475 57.345 -0.008 0.000 1.509 324 W CB 0.650 30.106 29.460 -0.007 0.000 1.437 324 W HN 0.383 nan 8.180 nan 0.000 0.361 325 T N -0.217 114.418 114.554 0.135 0.000 2.932 325 T HA 0.681 5.058 4.350 0.044 0.000 0.289 325 T C -0.460 174.288 174.700 0.081 0.000 1.039 325 T CA -1.019 61.132 62.100 0.085 0.000 1.024 325 T CB 1.255 70.141 68.868 0.030 0.000 1.090 325 T HN 0.128 nan 8.240 nan 0.000 0.496 326 L N 2.710 123.968 121.223 0.059 0.000 2.313 326 L HA 0.391 4.757 4.340 0.044 0.000 0.282 326 L C -1.987 174.903 176.870 0.033 0.000 1.092 326 L CA -1.848 53.021 54.840 0.049 0.000 0.831 326 L CB 0.263 42.344 42.059 0.037 0.000 1.159 326 L HN 0.550 nan 8.230 nan 0.000 0.442 327 P HA 0.220 nan 4.420 nan 0.000 0.274 327 P C 0.383 177.693 177.300 0.017 0.000 1.237 327 P CA -0.376 62.736 63.100 0.021 0.000 0.793 327 P CB 0.818 32.532 31.700 0.023 0.000 0.977 328 A N 2.249 125.076 122.820 0.011 0.000 2.794 328 A HA -0.237 4.109 4.320 0.044 0.000 0.272 328 A C 1.901 179.492 177.584 0.011 0.000 0.904 328 A CA 2.406 54.448 52.037 0.009 0.000 1.164 328 A CB -2.057 16.947 19.000 0.007 0.000 0.570 328 A HN 0.673 nan 8.150 nan 0.000 0.443 329 G N -0.738 108.068 108.800 0.010 0.000 3.279 329 G HA2 0.333 4.319 3.960 0.044 0.000 0.230 329 G HA3 0.333 4.319 3.960 0.044 0.000 0.230 329 G C 0.412 175.320 174.900 0.013 0.000 1.230 329 G CA 0.116 45.222 45.100 0.010 0.000 0.891 329 G HN 0.487 nan 8.290 nan 0.000 0.518 330 K N 0.229 120.639 120.400 0.017 0.000 2.095 330 K HA 0.295 4.641 4.320 0.044 0.000 0.252 330 K C -0.409 176.204 176.600 0.022 0.000 0.977 330 K CA -0.677 55.622 56.287 0.020 0.000 0.900 330 K CB 1.633 34.148 32.500 0.025 0.000 1.060 330 K HN -0.171 nan 8.250 nan 0.000 0.449 331 D N 0.213 120.626 120.400 0.022 0.000 2.360 331 D HA 0.116 4.782 4.640 0.044 0.000 0.210 331 D C 0.103 176.418 176.300 0.026 0.000 1.047 331 D CA 0.346 54.358 54.000 0.021 0.000 0.854 331 D CB 0.402 41.212 40.800 0.016 0.000 0.936 331 D HN 0.228 nan 8.370 nan 0.000 0.514 332 I N 1.517 122.107 120.570 0.034 0.000 2.378 332 I HA 0.256 4.453 4.170 0.044 0.000 0.291 332 I C 0.730 176.892 176.117 0.075 0.000 0.992 332 I CA -0.786 60.540 61.300 0.043 0.000 1.154 332 I CB 1.204 39.227 38.000 0.039 0.000 1.315 332 I HN -0.328 nan 8.210 nan 0.000 0.448 333 R N 4.302 124.863 120.500 0.101 0.000 2.734 333 R HA 0.327 4.693 4.340 0.044 0.000 0.266 333 R C -0.267 176.201 176.300 0.280 0.000 1.044 333 R CA -0.125 56.086 56.100 0.185 0.000 1.128 333 R CB 0.794 31.238 30.300 0.239 0.000 1.010 333 R HN 0.562 nan 8.270 nan 0.000 0.461 334 E N 0.708 121.062 120.200 0.257 0.000 2.367 334 E HA 0.333 4.709 4.350 0.044 0.000 0.273 334 E C -1.230 175.343 176.600 -0.046 0.000 0.903 334 E CA -0.932 55.579 56.400 0.185 0.000 0.764 334 E CB 2.791 32.537 29.700 0.076 0.000 1.252 334 E HN 0.290 nan 8.360 nan 0.000 0.446 335 K N 1.911 122.105 120.400 -0.343 0.000 2.588 335 K HA 0.251 4.597 4.320 0.044 0.000 0.250 335 K C -1.048 175.299 176.600 -0.421 0.000 0.972 335 K CA -0.377 55.527 56.287 -0.638 0.000 0.821 335 K CB 0.746 32.304 32.500 -1.570 0.000 1.249 335 K HN 0.585 nan 8.250 nan 0.000 0.442 336 N N 2.652 121.192 118.700 -0.266 0.000 2.741 336 N HA -0.209 4.558 4.740 0.044 0.000 0.250 336 N C 0.591 176.041 175.510 -0.100 0.000 1.115 336 N CA 1.742 54.695 53.050 -0.162 0.000 0.724 336 N CB -1.106 37.286 38.487 -0.159 0.000 1.090 336 N HN 1.071 nan 8.380 nan 0.000 0.558 337 G N -2.149 106.601 108.800 -0.083 0.000 2.284 337 G HA2 -0.384 3.602 3.960 0.044 0.000 0.261 337 G HA3 -0.384 3.602 3.960 0.044 0.000 0.261 337 G C -0.076 174.821 174.900 -0.005 0.000 0.997 337 G CA 0.684 45.763 45.100 -0.036 0.000 0.621 337 G HN 0.419 nan 8.290 nan 0.000 0.534 338 Q N 1.424 121.219 119.800 -0.007 0.000 2.314 338 Q HA 0.455 4.822 4.340 0.044 0.000 0.258 338 Q C -2.316 173.793 176.000 0.182 0.000 0.954 338 Q CA -1.651 54.197 55.803 0.075 0.000 0.890 338 Q CB 1.005 29.804 28.738 0.101 0.000 1.210 338 Q HN 0.342 nan 8.270 nan 0.000 0.410 339 P HA 0.128 nan 4.420 nan 0.000 0.281 339 P C -0.545 176.917 177.300 0.270 0.000 1.249 339 P CA -0.798 62.431 63.100 0.215 0.000 0.810 339 P CB 0.573 32.338 31.700 0.109 0.000 1.008 340 L N 3.033 124.369 121.223 0.188 0.000 2.448 340 L HA 0.238 4.604 4.340 0.044 0.000 0.278 340 L C 0.224 177.023 176.870 -0.118 0.000 1.201 340 L CA 0.453 55.191 54.840 -0.171 0.000 1.036 340 L CB -1.359 40.483 42.059 -0.363 0.000 1.325 340 L HN 0.262 nan 8.230 nan 0.000 0.441 341 R N 4.875 125.328 120.500 -0.080 0.000 2.561 341 R HA 0.717 5.083 4.340 0.044 0.000 0.297 341 R C -1.459 174.808 176.300 -0.055 0.000 0.969 341 R CA -0.626 55.449 56.100 -0.042 0.000 0.879 341 R CB 1.170 31.474 30.300 0.006 0.000 1.178 341 R HN 0.602 nan 8.270 nan 0.000 0.445 342 I N 3.007 123.548 120.570 -0.048 0.000 2.534 342 I HA 0.240 4.437 4.170 0.044 0.000 0.288 342 I C -0.484 175.630 176.117 -0.006 0.000 1.077 342 I CA -0.770 60.505 61.300 -0.042 0.000 1.051 342 I CB 2.406 40.363 38.000 -0.071 0.000 1.234 342 I HN 0.464 nan 8.210 nan 0.000 0.425 343 E N 5.492 125.701 120.200 0.015 0.000 2.229 343 E HA 0.363 4.739 4.350 0.044 0.000 0.283 343 E C -1.052 175.590 176.600 0.069 0.000 1.030 343 E CA -0.819 55.609 56.400 0.046 0.000 0.836 343 E CB 2.295 32.026 29.700 0.052 0.000 1.068 343 E HN 0.231 nan 8.360 nan 0.000 0.401 344 L N 3.039 124.315 121.223 0.088 0.000 2.276 344 L HA 0.229 4.595 4.340 0.044 0.000 0.286 344 L C -0.600 176.419 176.870 0.249 0.000 1.024 344 L CA -0.365 54.540 54.840 0.109 0.000 0.826 344 L CB 1.022 43.110 42.059 0.048 0.000 1.211 344 L HN 0.448 nan 8.230 nan 0.000 0.422 345 S N 4.574 120.400 115.700 0.211 0.000 2.509 345 S HA 0.902 5.398 4.470 0.044 0.000 0.297 345 S C -0.493 174.302 174.600 0.325 0.000 1.118 345 S CA -0.568 57.746 58.200 0.190 0.000 1.074 345 S CB 1.207 64.451 63.200 0.075 0.000 1.038 345 S HN 0.616 nan 8.310 nan 0.000 0.498 346 F N -1.248 118.764 119.950 0.103 0.000 2.741 346 F HA 0.649 5.202 4.527 0.043 0.000 0.313 346 F C -1.453 174.357 175.800 0.017 0.000 1.153 346 F CA -1.783 56.295 58.000 0.131 0.000 0.931 346 F CB 0.552 39.706 39.000 0.257 0.000 1.335 346 F HN 0.431 nan 8.300 nan 0.000 0.460 347 I N 2.310 122.932 120.570 0.086 0.000 2.494 347 I HA 0.225 4.422 4.170 0.044 0.000 0.289 347 I C 1.436 177.535 176.117 -0.030 0.000 1.106 347 I CA 0.352 61.614 61.300 -0.065 0.000 1.369 347 I CB 0.801 38.769 38.000 -0.053 0.000 1.410 347 I HN 0.985 nan 8.210 nan 0.000 0.523 348 G N 3.636 112.306 108.800 -0.217 0.000 2.471 348 G HA2 -0.209 3.777 3.960 0.044 0.000 0.219 348 G HA3 -0.209 3.777 3.960 0.044 0.000 0.219 348 G C 1.467 176.373 174.900 0.011 0.000 1.125 348 G CA 1.095 46.100 45.100 -0.158 0.000 0.775 348 G HN 0.673 nan 8.290 nan 0.000 0.548 349 T N -2.430 112.112 114.554 -0.019 0.000 3.081 349 T HA 0.067 4.443 4.350 0.044 0.000 0.255 349 T C 0.708 175.406 174.700 -0.005 0.000 1.113 349 T CA 0.295 62.386 62.100 -0.014 0.000 1.082 349 T CB 0.205 69.049 68.868 -0.040 0.000 0.939 349 T HN 0.077 nan 8.240 nan 0.000 0.506 350 D N 1.454 121.862 120.400 0.014 0.000 2.352 350 D HA 0.518 5.184 4.640 0.044 0.000 0.245 350 D C 1.251 177.533 176.300 -0.029 0.000 1.224 350 D CA -0.072 53.915 54.000 -0.022 0.000 0.879 350 D CB 1.003 41.781 40.800 -0.038 0.000 1.057 350 D HN 0.220 nan 8.370 nan 0.000 0.491 351 A N 4.792 127.580 122.820 -0.053 0.000 1.972 351 A HA -0.116 4.230 4.320 0.044 0.000 0.219 351 A C 2.177 179.696 177.584 -0.109 0.000 1.169 351 A CA 0.648 52.649 52.037 -0.060 0.000 0.635 351 A CB -0.379 18.587 19.000 -0.056 0.000 0.810 351 A HN 0.704 nan 8.150 nan 0.000 0.446 352 L N -0.629 120.508 121.223 -0.143 0.000 2.005 352 L HA -0.139 4.227 4.340 0.044 0.000 0.207 352 L C 2.793 179.485 176.870 -0.297 0.000 1.072 352 L CA 1.741 56.468 54.840 -0.188 0.000 0.744 352 L CB -0.451 41.496 42.059 -0.187 0.000 0.895 352 L HN 0.386 nan 8.230 nan 0.000 0.433 353 S N -0.241 115.223 115.700 -0.393 0.000 2.359 353 S HA -0.283 4.213 4.470 0.044 0.000 0.223 353 S C 1.884 176.085 174.600 -0.665 0.000 1.039 353 S CA 1.694 59.465 58.200 -0.715 0.000 1.042 353 S CB -0.247 62.642 63.200 -0.520 0.000 0.915 353 S HN 0.307 nan 8.310 nan 0.000 0.439 354 K N 0.927 121.068 120.400 -0.431 0.000 2.009 354 K HA -0.111 4.235 4.320 0.044 0.000 0.210 354 K C 2.413 178.844 176.600 -0.281 0.000 1.049 354 K CA 1.583 57.629 56.287 -0.402 0.000 0.929 354 K CB -0.321 32.157 32.500 -0.037 0.000 0.714 354 K HN 0.212 nan 8.250 nan 0.000 0.440 355 S N 0.885 116.471 115.700 -0.189 0.000 2.359 355 S HA -0.193 4.303 4.470 0.044 0.000 0.223 355 S C 1.932 176.459 174.600 -0.122 0.000 1.039 355 S CA 1.938 60.061 58.200 -0.128 0.000 1.042 355 S CB -0.203 62.934 63.200 -0.105 0.000 0.915 355 S HN 0.310 nan 8.310 nan 0.000 0.439 356 M N 0.753 120.266 119.600 -0.145 0.000 2.159 356 M HA -0.116 4.391 4.480 0.044 0.000 0.263 356 M C 2.381 178.703 176.300 0.036 0.000 1.063 356 M CA 1.456 56.731 55.300 -0.042 0.000 1.110 356 M CB -0.462 32.125 32.600 -0.022 0.000 1.374 356 M HN 0.401 nan 8.290 nan 0.000 0.411 357 A N 0.069 122.876 122.820 -0.021 0.000 1.930 357 A HA -0.166 4.180 4.320 0.044 0.000 0.217 357 A C 1.896 179.431 177.584 -0.083 0.000 1.175 357 A CA 1.639 53.644 52.037 -0.054 0.000 0.627 357 A CB -0.600 18.165 19.000 -0.392 0.000 0.815 357 A HN 0.521 nan 8.150 nan 0.000 0.443 358 E N -0.303 119.839 120.200 -0.097 0.000 2.072 358 E HA -0.132 4.244 4.350 0.044 0.000 0.191 358 E C 1.837 178.416 176.600 -0.035 0.000 0.985 358 E CA 1.174 57.544 56.400 -0.050 0.000 0.801 358 E CB -0.252 29.422 29.700 -0.044 0.000 0.750 358 E HN 0.699 nan 8.360 nan 0.000 0.452 359 I N 1.005 121.551 120.570 -0.040 0.000 2.179 359 I HA -0.268 3.929 4.170 0.044 0.000 0.242 359 I C 2.191 178.289 176.117 -0.032 0.000 1.088 359 I CA 0.641 61.919 61.300 -0.037 0.000 1.357 359 I CB -0.211 37.762 38.000 -0.044 0.000 1.051 359 I HN 0.149 nan 8.210 nan 0.000 0.409 360 I N 0.636 121.188 120.570 -0.030 0.000 2.151 360 I HA -0.364 3.832 4.170 0.044 0.000 0.243 360 I C 2.610 178.708 176.117 -0.032 0.000 1.080 360 I CA 1.759 63.036 61.300 -0.038 0.000 1.339 360 I CB -1.406 36.555 38.000 -0.066 0.000 1.039 360 I HN 0.463 nan 8.210 nan 0.000 0.409 361 Q N 0.741 120.525 119.800 -0.027 0.000 2.096 361 Q HA -0.216 4.151 4.340 0.044 0.000 0.204 361 Q C 2.293 178.288 176.000 -0.008 0.000 0.982 361 Q CA 2.347 58.141 55.803 -0.015 0.000 0.850 361 Q CB 0.011 28.747 28.738 -0.002 0.000 0.901 361 Q HN 0.497 nan 8.270 nan 0.000 0.422 362 A N 1.074 123.889 122.820 -0.009 0.000 1.858 362 A HA -0.215 4.131 4.320 0.044 0.000 0.216 362 A C 1.703 179.291 177.584 0.007 0.000 1.190 362 A CA 1.764 53.799 52.037 -0.002 0.000 0.617 362 A CB -0.733 18.263 19.000 -0.007 0.000 0.827 362 A HN 0.485 nan 8.150 nan 0.000 0.443 363 D N -0.276 120.129 120.400 0.007 0.000 2.133 363 D HA -0.172 4.495 4.640 0.044 0.000 0.195 363 D C 1.960 178.286 176.300 0.044 0.000 0.997 363 D CA 1.561 55.584 54.000 0.038 0.000 0.840 363 D CB -0.377 40.444 40.800 0.035 0.000 0.947 363 D HN 0.492 nan 8.370 nan 0.000 0.452 364 M N -0.359 119.249 119.600 0.014 0.000 2.319 364 M HA -0.048 4.458 4.480 0.044 0.000 0.265 364 M C 2.215 178.512 176.300 -0.005 0.000 1.068 364 M CA 0.649 55.948 55.300 -0.002 0.000 1.118 364 M CB 0.029 32.613 32.600 -0.027 0.000 1.395 364 M HN -0.113 nan 8.290 nan 0.000 0.435 365 R N 0.274 120.775 120.500 0.001 0.000 2.096 365 R HA -0.147 4.219 4.340 0.044 0.000 0.235 365 R C 2.137 178.443 176.300 0.010 0.000 1.127 365 R CA 1.245 57.347 56.100 0.003 0.000 0.968 365 R CB 0.062 30.365 30.300 0.006 0.000 0.861 365 R HN 0.324 nan 8.270 nan 0.000 0.440 366 Q N 0.276 120.089 119.800 0.021 0.000 2.226 366 Q HA -0.137 4.229 4.340 0.044 0.000 0.204 366 Q C 1.705 177.715 176.000 0.017 0.000 0.975 366 Q CA 1.181 57.000 55.803 0.027 0.000 0.866 366 Q CB 0.018 28.787 28.738 0.051 0.000 0.915 366 Q HN 0.533 nan 8.270 nan 0.000 0.440 367 I N -4.575 116.002 120.570 0.011 0.000 3.928 367 I HA 0.436 4.632 4.170 0.044 0.000 0.335 367 I C 0.979 177.091 176.117 -0.008 0.000 1.325 367 I CA 0.489 61.788 61.300 -0.003 0.000 1.107 367 I CB 0.388 38.383 38.000 -0.007 0.000 1.014 367 I HN 0.057 nan 8.210 nan 0.000 0.400 368 G N 0.675 109.472 108.800 -0.005 0.000 2.132 368 G HA2 -0.053 3.934 3.960 0.044 0.000 0.234 368 G HA3 -0.053 3.934 3.960 0.044 0.000 0.234 368 G C 0.255 175.139 174.900 -0.025 0.000 0.989 368 G CA -0.145 44.954 45.100 -0.002 0.000 0.676 368 G HN 0.969 nan 8.290 nan 0.000 0.522 369 A N -0.047 122.743 122.820 -0.050 0.000 2.290 369 A HA 0.637 4.983 4.320 0.044 0.000 0.310 369 A C -0.195 177.359 177.584 -0.050 0.000 1.202 369 A CA -0.039 51.947 52.037 -0.085 0.000 0.837 369 A CB 0.961 19.889 19.000 -0.120 0.000 1.139 369 A HN 0.299 nan 8.150 nan 0.000 0.509 370 D N 2.665 123.037 120.400 -0.047 0.000 2.441 370 D HA 0.367 5.033 4.640 0.044 0.000 0.221 370 D C -0.610 175.677 176.300 -0.023 0.000 1.156 370 D CA 0.135 54.122 54.000 -0.021 0.000 0.896 370 D CB 0.630 41.427 40.800 -0.005 0.000 1.028 370 D HN 0.132 nan 8.370 nan 0.000 0.509 371 V N 3.056 122.960 119.914 -0.016 0.000 2.461 371 V HA 0.257 4.403 4.120 0.044 0.000 0.275 371 V C 0.558 176.664 176.094 0.019 0.000 1.047 371 V CA -0.496 61.800 62.300 -0.007 0.000 0.955 371 V CB 1.341 33.155 31.823 -0.015 0.000 0.988 371 V HN 0.512 nan 8.190 nan 0.000 0.471 372 S N 5.458 121.177 115.700 0.031 0.000 2.442 372 S HA 0.605 5.101 4.470 0.044 0.000 0.297 372 S C -0.726 173.929 174.600 0.092 0.000 1.131 372 S CA -0.631 57.599 58.200 0.051 0.000 1.092 372 S CB 0.625 63.847 63.200 0.037 0.000 0.998 372 S HN 0.459 nan 8.310 nan 0.000 0.478 373 L N 6.104 127.406 121.223 0.130 0.000 2.265 373 L HA 0.497 4.864 4.340 0.044 0.000 0.288 373 L C -0.380 176.596 176.870 0.176 0.000 1.058 373 L CA -0.010 54.986 54.840 0.261 0.000 0.809 373 L CB 1.135 43.392 42.059 0.329 0.000 1.179 373 L HN 0.601 nan 8.230 nan 0.000 0.429 374 I N 3.920 124.557 120.570 0.111 0.000 2.428 374 I HA 0.336 4.532 4.170 0.044 0.000 0.279 374 I C 0.671 176.502 176.117 -0.476 0.000 1.040 374 I CA -0.272 60.968 61.300 -0.099 0.000 1.171 374 I CB 1.045 39.021 38.000 -0.039 0.000 1.312 374 I HN 0.588 nan 8.210 nan 0.000 0.470 375 G N 5.500 113.889 108.800 -0.686 0.000 2.319 375 G HA2 0.631 4.617 3.960 0.044 0.000 0.308 375 G HA3 0.631 4.617 3.960 0.044 0.000 0.308 375 G C -0.327 174.287 174.900 -0.477 0.000 1.117 375 G CA -0.172 44.288 45.100 -1.066 0.000 0.903 375 G HN 0.600 nan 8.290 nan 0.000 0.436 376 E N 0.471 120.431 120.200 -0.398 0.000 2.433 376 E HA 0.230 4.606 4.350 0.044 0.000 0.273 376 E C -0.366 176.111 176.600 -0.207 0.000 0.950 376 E CA -0.889 55.371 56.400 -0.233 0.000 0.796 376 E CB 2.032 31.624 29.700 -0.179 0.000 1.330 376 E HN 0.736 nan 8.360 nan 0.000 0.455 377 E N 0.784 120.886 120.200 -0.163 0.000 2.409 377 E HA -0.018 4.358 4.350 0.044 0.000 0.257 377 E C 0.395 176.860 176.600 -0.226 0.000 1.150 377 E CA -0.125 56.178 56.400 -0.162 0.000 0.942 377 E CB 0.883 30.510 29.700 -0.123 0.000 0.979 377 E HN 0.597 nan 8.360 nan 0.000 0.447 378 E N 1.146 121.182 120.200 -0.273 0.000 2.065 378 E HA -0.248 4.129 4.350 0.044 0.000 0.201 378 E C 1.924 178.172 176.600 -0.588 0.000 1.016 378 E CA 2.290 58.388 56.400 -0.504 0.000 0.818 378 E CB -0.016 29.428 29.700 -0.426 0.000 0.749 378 E HN 0.611 nan 8.360 nan 0.000 0.453 379 S N 0.109 115.633 115.700 -0.294 0.000 2.370 379 S HA -0.160 4.336 4.470 0.044 0.000 0.226 379 S C 2.135 176.670 174.600 -0.107 0.000 1.033 379 S CA 1.207 59.319 58.200 -0.146 0.000 1.011 379 S CB -0.241 62.922 63.200 -0.062 0.000 0.852 379 S HN 0.197 nan 8.310 nan 0.000 0.457 380 S N 1.625 117.253 115.700 -0.120 0.000 2.370 380 S HA -0.047 4.449 4.470 0.044 0.000 0.226 380 S C 1.814 176.373 174.600 -0.069 0.000 1.033 380 S CA 1.013 59.166 58.200 -0.079 0.000 1.011 380 S CB -0.400 62.748 63.200 -0.086 0.000 0.852 380 S HN 0.326 nan 8.310 nan 0.000 0.457 381 I N 0.683 121.167 120.570 -0.144 0.000 2.202 381 I HA -0.121 4.075 4.170 0.044 0.000 0.242 381 I C 2.104 178.244 176.117 0.039 0.000 1.091 381 I CA 1.405 62.648 61.300 -0.096 0.000 1.368 381 I CB -1.577 36.323 38.000 -0.167 0.000 1.058 381 I HN 0.267 nan 8.210 nan 0.000 0.410 382 Y N 1.299 121.576 120.300 -0.038 0.000 2.274 382 Y HA -0.063 4.513 4.550 0.043 0.000 0.290 382 Y C 2.704 178.586 175.900 -0.030 0.000 1.145 382 Y CA 0.530 58.602 58.100 -0.048 0.000 1.203 382 Y CB -1.491 36.936 38.460 -0.056 0.000 0.984 382 Y HN 0.136 nan 8.280 nan 0.000 0.533 383 A N 0.207 123.104 122.820 0.128 0.000 1.972 383 A HA -0.183 4.163 4.320 0.044 0.000 0.219 383 A C 2.366 180.007 177.584 0.096 0.000 1.169 383 A CA 1.409 53.496 52.037 0.083 0.000 0.635 383 A CB -0.509 18.519 19.000 0.046 0.000 0.810 383 A HN 0.388 nan 8.150 nan 0.000 0.446 384 R N -0.687 119.876 120.500 0.105 0.000 2.090 384 R HA -0.091 4.275 4.340 0.044 0.000 0.228 384 R C 2.424 178.880 176.300 0.261 0.000 1.110 384 R CA 1.495 57.696 56.100 0.168 0.000 0.973 384 R CB -0.263 30.129 30.300 0.152 0.000 0.869 384 R HN 0.670 nan 8.270 nan 0.000 0.440 385 Q N 0.001 119.883 119.800 0.136 0.000 2.119 385 Q HA -0.116 4.251 4.340 0.044 0.000 0.201 385 Q C 2.051 178.154 176.000 0.171 0.000 0.972 385 Q CA 1.235 57.080 55.803 0.069 0.000 0.847 385 Q CB 0.018 28.719 28.738 -0.062 0.000 0.903 385 Q HN 0.304 nan 8.270 nan 0.000 0.433 386 R N 0.347 120.919 120.500 0.120 0.000 2.115 386 R HA -0.070 4.296 4.340 0.044 0.000 0.226 386 R C 0.816 177.194 176.300 0.129 0.000 1.100 386 R CA 1.068 57.228 56.100 0.100 0.000 0.980 386 R CB 0.160 30.491 30.300 0.051 0.000 0.875 386 R HN 0.232 nan 8.270 nan 0.000 0.445 387 D N -1.064 119.419 120.400 0.138 0.000 2.369 387 D HA 0.109 4.776 4.640 0.044 0.000 0.211 387 D C 0.904 177.261 176.300 0.095 0.000 1.077 387 D CA 0.585 54.647 54.000 0.104 0.000 0.842 387 D CB 0.832 41.675 40.800 0.072 0.000 0.947 387 D HN 0.332 nan 8.370 nan 0.000 0.509 388 G N 1.813 110.709 108.800 0.160 0.000 2.160 388 G HA2 -0.363 3.624 3.960 0.044 0.000 0.251 388 G HA3 -0.363 3.624 3.960 0.044 0.000 0.251 388 G C 0.379 175.132 174.900 -0.246 0.000 1.008 388 G CA -0.336 44.715 45.100 -0.080 0.000 0.724 388 G HN 0.317 nan 8.290 nan 0.000 0.514 389 R N -0.053 120.477 120.500 0.049 0.000 4.390 389 R HA 0.513 4.880 4.340 0.044 0.000 0.229 389 R C -0.045 176.353 176.300 0.162 0.000 1.674 389 R CA 0.168 56.291 56.100 0.038 0.000 1.526 389 R CB -0.382 29.960 30.300 0.071 0.000 1.418 389 R HN 0.584 nan 8.270 nan 0.000 0.790 390 F N -4.517 115.430 119.950 -0.005 0.000 2.693 390 F HA 0.569 5.121 4.527 0.042 0.000 0.309 390 F C 0.555 176.341 175.800 -0.023 0.000 1.129 390 F CA -1.330 56.664 58.000 -0.010 0.000 0.948 390 F CB 0.616 39.613 39.000 -0.005 0.000 1.315 390 F HN -0.019 nan 8.300 nan 0.000 0.447 391 G N 0.926 109.819 108.800 0.155 0.000 2.564 391 G HA2 0.334 4.320 3.960 0.044 0.000 0.212 391 G HA3 0.334 4.320 3.960 0.044 0.000 0.212 391 G C -0.072 174.938 174.900 0.183 0.000 1.199 391 G CA -0.000 45.140 45.100 0.067 0.000 0.832 391 G HN 0.504 nan 8.290 nan 0.000 0.565 392 M N 0.615 120.323 119.600 0.181 0.000 2.530 392 M HA 0.590 5.096 4.480 0.044 0.000 0.307 392 M C -1.119 175.198 176.300 0.027 0.000 1.161 392 M CA -0.690 54.677 55.300 0.112 0.000 0.903 392 M CB 2.797 35.370 32.600 -0.044 0.000 1.711 392 M HN 0.224 nan 8.290 nan 0.000 0.451 393 I N -2.084 118.403 120.570 -0.139 0.000 2.934 393 I HA 0.625 4.821 4.170 0.044 0.000 0.306 393 I C -1.238 174.764 176.117 -0.191 0.000 1.110 393 I CA -0.968 60.205 61.300 -0.212 0.000 1.019 393 I CB 1.816 39.537 38.000 -0.466 0.000 1.227 393 I HN 0.449 nan 8.210 nan 0.000 0.434 394 F N 2.458 122.417 119.950 0.014 0.000 2.484 394 F HA 0.421 4.976 4.527 0.046 0.000 0.360 394 F C 0.372 176.244 175.800 0.120 0.000 1.101 394 F CA 0.757 58.789 58.000 0.053 0.000 1.251 394 F CB 0.357 39.386 39.000 0.048 0.000 1.132 394 F HN 0.533 nan 8.300 nan 0.000 0.570 395 H N 2.430 121.605 119.070 0.176 0.000 2.990 395 H HA 0.726 5.308 4.556 0.042 0.000 0.343 395 H C -1.207 174.176 175.328 0.091 0.000 1.270 395 H CA -1.383 54.742 56.048 0.128 0.000 1.118 395 H CB 1.747 31.584 29.762 0.124 0.000 1.861 395 H HN 0.658 nan 8.280 nan 0.000 0.544 396 R N -0.293 120.050 120.500 -0.262 0.000 2.710 396 R HA 0.557 4.923 4.340 0.044 0.000 0.270 396 R C -0.817 175.174 176.300 -0.514 0.000 1.021 396 R CA -0.655 55.270 56.100 -0.291 0.000 0.889 396 R CB 1.013 31.265 30.300 -0.080 0.000 1.243 396 R HN 0.696 nan 8.270 nan 0.000 0.464 397 T N -2.492 111.700 114.554 -0.604 0.000 2.771 397 T HA 0.238 4.614 4.350 0.044 0.000 0.290 397 T C -0.015 174.596 174.700 -0.148 0.000 1.005 397 T CA -0.504 61.072 62.100 -0.873 0.000 0.944 397 T CB 0.494 68.773 68.868 -0.981 0.000 1.147 397 T HN 0.663 nan 8.240 nan 0.000 0.534 398 W N 0.324 121.521 121.300 -0.171 0.000 3.103 398 W HA 0.483 5.172 4.660 0.048 0.000 0.325 398 W C 1.380 177.903 176.519 0.007 0.000 1.170 398 W CA 0.013 57.294 57.345 -0.108 0.000 1.712 398 W CB -1.400 27.963 29.460 -0.162 0.000 1.068 398 W HN 1.389 nan 8.180 nan 0.000 0.592 399 G N 1.171 110.122 108.800 0.253 0.000 2.796 399 G HA2 0.045 4.032 3.960 0.044 0.000 0.226 399 G HA3 0.045 4.032 3.960 0.044 0.000 0.226 399 G C -0.019 175.059 174.900 0.297 0.000 1.381 399 G CA -0.563 44.668 45.100 0.218 0.000 0.867 399 G HN 0.455 nan 8.290 nan 0.000 0.552 400 A N 0.536 123.475 122.820 0.199 0.000 2.425 400 A HA 0.688 5.034 4.320 0.044 0.000 0.249 400 A C -0.625 176.968 177.584 0.014 0.000 1.084 400 A CA -0.165 51.946 52.037 0.123 0.000 0.781 400 A CB 0.671 19.781 19.000 0.184 0.000 1.019 400 A HN 0.750 nan 8.150 nan 0.000 0.490 401 P HA 0.136 nan 4.420 nan 0.000 0.263 401 P C -0.017 177.190 177.300 -0.154 0.000 1.448 401 P CA 0.375 63.180 63.100 -0.492 0.000 0.983 401 P CB -0.097 30.903 31.700 -1.166 0.000 1.481 402 Y N -0.278 120.072 120.300 0.083 0.000 2.395 402 Y HA 0.031 4.607 4.550 0.043 0.000 0.293 402 Y C 0.804 176.771 175.900 0.112 0.000 1.123 402 Y CA 0.532 58.736 58.100 0.173 0.000 1.227 402 Y CB -0.539 38.201 38.460 0.466 0.000 1.012 402 Y HN -0.061 nan 8.280 nan 0.000 0.552 403 D N 1.004 121.552 120.400 0.246 0.000 2.232 403 D HA 0.150 4.816 4.640 0.044 0.000 0.242 403 D C -1.659 174.566 176.300 -0.124 0.000 1.093 403 D CA -1.961 52.064 54.000 0.041 0.000 0.845 403 D CB 1.403 42.252 40.800 0.083 0.000 1.124 403 D HN 0.085 nan 8.370 nan 0.000 0.467 404 P HA -0.016 nan 4.420 nan 0.000 0.259 404 P C 1.142 178.427 177.300 -0.025 0.000 1.233 404 P CA 0.354 63.119 63.100 -0.559 0.000 0.827 404 P CB 0.306 31.410 31.700 -0.992 0.000 1.154 405 H N 0.897 120.022 119.070 0.090 0.000 2.326 405 H HA 0.058 4.640 4.556 0.043 0.000 0.301 405 H C 1.547 177.046 175.328 0.285 0.000 1.081 405 H CA 1.696 57.884 56.048 0.234 0.000 1.334 405 H CB -0.825 29.039 29.762 0.170 0.000 1.385 405 H HN -0.001 nan 8.280 nan 0.000 0.504 406 A N 0.785 123.237 122.820 -0.614 0.000 1.929 406 A HA -0.052 4.294 4.320 0.044 0.000 0.216 406 A C 2.419 180.179 177.584 0.292 0.000 1.176 406 A CA 0.831 52.837 52.037 -0.050 0.000 0.628 406 A CB -1.177 17.968 19.000 0.243 0.000 0.816 406 A HN 0.434 nan 8.150 nan 0.000 0.444 407 F N 0.781 120.735 119.950 0.007 0.000 2.075 407 F HA -0.161 4.391 4.527 0.041 0.000 0.297 407 F C 2.018 177.757 175.800 -0.101 0.000 1.113 407 F CA 1.810 59.587 58.000 -0.372 0.000 1.218 407 F CB -0.121 38.697 39.000 -0.303 0.000 0.984 407 F HN 0.127 nan 8.300 nan 0.000 0.472 408 L N -1.001 120.358 121.223 0.225 0.000 2.046 408 L HA -0.244 4.122 4.340 0.044 0.000 0.208 408 L C 2.702 179.649 176.870 0.128 0.000 1.077 408 L CA 1.484 56.448 54.840 0.206 0.000 0.747 408 L CB -1.276 40.981 42.059 0.330 0.000 0.896 408 L HN 0.212 nan 8.230 nan 0.000 0.432 409 S N 0.392 116.192 115.700 0.167 0.000 2.368 409 S HA -0.260 4.236 4.470 0.044 0.000 0.226 409 S C 2.188 176.848 174.600 0.099 0.000 1.044 409 S CA 2.193 60.493 58.200 0.168 0.000 1.062 409 S CB -0.297 63.043 63.200 0.233 0.000 0.931 409 S HN 0.629 nan 8.310 nan 0.000 0.440 410 S N 0.490 116.229 115.700 0.066 0.000 2.515 410 S HA 0.058 4.554 4.470 0.044 0.000 0.231 410 S C 1.749 176.260 174.600 -0.148 0.000 0.987 410 S CA 0.864 59.036 58.200 -0.047 0.000 0.936 410 S CB -0.595 62.660 63.200 0.092 0.000 0.766 410 S HN 0.599 nan 8.310 nan 0.000 0.528 411 M N 0.817 120.371 119.600 -0.076 0.000 2.446 411 M HA 0.012 4.518 4.480 0.044 0.000 0.263 411 M C 2.147 178.560 176.300 0.188 0.000 1.066 411 M CA 1.124 56.448 55.300 0.041 0.000 1.087 411 M CB -0.286 32.358 32.600 0.073 0.000 1.406 411 M HN 0.327 nan 8.290 nan 0.000 0.459 412 R N -0.443 120.136 120.500 0.130 0.000 2.276 412 R HA 0.121 4.487 4.340 0.044 0.000 0.196 412 R C 0.162 176.484 176.300 0.038 0.000 0.961 412 R CA 0.116 56.323 56.100 0.178 0.000 1.024 412 R CB 0.063 30.428 30.300 0.108 0.000 0.940 412 R HN 0.127 nan 8.270 nan 0.000 0.480 413 V N 3.287 123.154 119.914 -0.077 0.000 2.405 413 V HA 0.084 4.230 4.120 0.044 0.000 0.264 413 V C -1.595 174.303 176.094 -0.327 0.000 1.048 413 V CA -1.174 61.005 62.300 -0.201 0.000 0.966 413 V CB 1.312 32.991 31.823 -0.240 0.000 1.015 413 V HN -0.040 nan 8.190 nan 0.000 0.477 414 P HA -0.108 nan 4.420 nan 0.000 0.219 414 P C 1.185 178.331 177.300 -0.256 0.000 1.146 414 P CA 1.187 63.704 63.100 -0.971 0.000 0.808 414 P CB 0.166 31.429 31.700 -0.728 0.000 0.779 415 S N -2.478 113.193 115.700 -0.050 0.000 2.602 415 S HA 0.149 4.646 4.470 0.044 0.000 0.246 415 S C 0.096 174.803 174.600 0.178 0.000 1.009 415 S CA -0.411 57.831 58.200 0.071 0.000 1.052 415 S CB -1.047 62.177 63.200 0.040 0.000 0.778 415 S HN 0.107 nan 8.310 nan 0.000 0.455 416 H N -0.205 118.893 119.070 0.047 0.000 2.621 416 H HA 0.737 5.319 4.556 0.043 0.000 0.360 416 H C 1.149 176.546 175.328 0.115 0.000 1.163 416 H CA -0.018 56.072 56.048 0.070 0.000 1.194 416 H CB 1.684 31.498 29.762 0.087 0.000 1.649 416 H HN 0.172 nan 8.280 nan 0.000 0.532 417 A N 1.492 124.371 122.820 0.098 0.000 1.933 417 A HA -0.171 4.176 4.320 0.044 0.000 0.218 417 A C 1.624 179.288 177.584 0.134 0.000 1.175 417 A CA 1.947 53.995 52.037 0.019 0.000 0.628 417 A CB -0.275 18.489 19.000 -0.394 0.000 0.814 417 A HN 0.816 nan 8.150 nan 0.000 0.444 418 D N -1.215 119.279 120.400 0.157 0.000 2.117 418 D HA -0.126 4.540 4.640 0.044 0.000 0.198 418 D C 1.700 178.117 176.300 0.194 0.000 0.982 418 D CA 1.351 55.476 54.000 0.209 0.000 0.828 418 D CB -0.337 40.566 40.800 0.172 0.000 0.967 418 D HN 0.510 nan 8.370 nan 0.000 0.464 419 F N 2.256 122.265 119.950 0.097 0.000 2.095 419 F HA -0.222 4.333 4.527 0.048 0.000 0.298 419 F C 2.467 178.307 175.800 0.066 0.000 1.104 419 F CA 1.410 59.453 58.000 0.071 0.000 1.232 419 F CB -0.039 39.002 39.000 0.068 0.000 0.987 419 F HN -0.202 nan 8.300 nan 0.000 0.475 420 Q N 0.628 120.615 119.800 0.311 0.000 2.050 420 Q HA -0.170 4.196 4.340 0.044 0.000 0.202 420 Q C 2.563 178.567 176.000 0.008 0.000 0.980 420 Q CA 1.644 57.557 55.803 0.183 0.000 0.840 420 Q CB -1.247 27.671 28.738 0.300 0.000 0.898 420 Q HN 0.551 nan 8.270 nan 0.000 0.424 421 A N 1.031 123.929 122.820 0.129 0.000 1.940 421 A HA -0.216 4.130 4.320 0.044 0.000 0.219 421 A C 1.937 179.448 177.584 -0.122 0.000 1.176 421 A CA 1.559 53.614 52.037 0.029 0.000 0.631 421 A CB -0.422 18.628 19.000 0.084 0.000 0.814 421 A HN 0.424 nan 8.150 nan 0.000 0.446 422 Q N -1.297 118.413 119.800 -0.150 0.000 2.425 422 Q HA -0.080 4.286 4.340 0.044 0.000 0.204 422 Q C 1.927 177.768 176.000 -0.265 0.000 0.933 422 Q CA 0.713 56.399 55.803 -0.196 0.000 0.939 422 Q CB 0.053 28.694 28.738 -0.161 0.000 1.044 422 Q HN 0.770 nan 8.270 nan 0.000 0.513 423 Q N 0.895 120.500 119.800 -0.325 0.000 2.152 423 Q HA -0.147 4.219 4.340 0.044 0.000 0.206 423 Q C 1.712 177.589 176.000 -0.204 0.000 0.985 423 Q CA 2.041 57.635 55.803 -0.348 0.000 0.863 423 Q CB -0.570 28.007 28.738 -0.267 0.000 0.904 423 Q HN 0.373 nan 8.270 nan 0.000 0.422 424 G N -0.376 108.329 108.800 -0.158 0.000 2.848 424 G HA2 0.128 4.114 3.960 0.044 0.000 0.208 424 G HA3 0.128 4.114 3.960 0.044 0.000 0.208 424 G C -0.068 174.778 174.900 -0.089 0.000 1.152 424 G CA -0.230 44.804 45.100 -0.110 0.000 0.789 424 G HN 0.276 nan 8.290 nan 0.000 0.531 425 L N 0.834 121.997 121.223 -0.101 0.000 2.331 425 L HA 0.352 4.719 4.340 0.044 0.000 0.278 425 L C 1.864 178.702 176.870 -0.053 0.000 1.106 425 L CA -0.616 54.182 54.840 -0.070 0.000 0.824 425 L CB 1.464 43.483 42.059 -0.068 0.000 1.142 425 L HN 0.098 nan 8.230 nan 0.000 0.443 426 A N 2.446 125.247 122.820 -0.033 0.000 1.940 426 A HA -0.192 4.155 4.320 0.044 0.000 0.219 426 A C 1.494 179.070 177.584 -0.013 0.000 1.176 426 A CA 1.777 53.802 52.037 -0.020 0.000 0.631 426 A CB -0.410 18.584 19.000 -0.010 0.000 0.814 426 A HN 0.912 nan 8.150 nan 0.000 0.446 427 D N -1.082 119.312 120.400 -0.010 0.000 2.336 427 D HA 0.036 4.703 4.640 0.044 0.000 0.228 427 D C 1.200 177.500 176.300 -0.001 0.000 1.120 427 D CA 0.427 54.428 54.000 0.002 0.000 0.839 427 D CB 0.055 40.863 40.800 0.014 0.000 0.932 427 D HN 0.269 nan 8.370 nan 0.000 0.509 428 K N 1.573 121.959 120.400 -0.024 0.000 2.032 428 K HA -0.075 4.271 4.320 0.044 0.000 0.209 428 K C -0.849 175.748 176.600 -0.005 0.000 1.048 428 K CA 1.292 57.555 56.287 -0.040 0.000 0.927 428 K CB -1.223 31.208 32.500 -0.115 0.000 0.712 428 K HN 0.130 nan 8.250 nan 0.000 0.441 429 P HA -0.130 nan 4.420 nan 0.000 0.215 429 P C 1.285 178.607 177.300 0.037 0.000 1.153 429 P CA 0.916 64.035 63.100 0.032 0.000 0.853 429 P CB -0.033 31.684 31.700 0.028 0.000 0.788 430 L N -0.741 120.499 121.223 0.029 0.000 2.046 430 L HA -0.132 4.234 4.340 0.044 0.000 0.208 430 L C 2.166 179.061 176.870 0.041 0.000 1.077 430 L CA 1.763 56.622 54.840 0.032 0.000 0.747 430 L CB -1.162 40.913 42.059 0.028 0.000 0.896 430 L HN -0.134 nan 8.230 nan 0.000 0.432 431 I N -0.364 120.232 120.570 0.044 0.000 2.179 431 I HA -0.284 3.912 4.170 0.044 0.000 0.242 431 I C 2.019 178.179 176.117 0.071 0.000 1.088 431 I CA 1.435 62.771 61.300 0.061 0.000 1.357 431 I CB -0.546 37.493 38.000 0.065 0.000 1.051 431 I HN 0.267 nan 8.210 nan 0.000 0.409 432 D N 0.733 121.177 120.400 0.073 0.000 2.144 432 D HA -0.205 4.461 4.640 0.044 0.000 0.199 432 D C 2.079 178.425 176.300 0.076 0.000 0.984 432 D CA 1.121 55.176 54.000 0.091 0.000 0.834 432 D CB -0.184 40.684 40.800 0.114 0.000 0.955 432 D HN 0.256 nan 8.370 nan 0.000 0.465 433 K N 0.781 121.218 120.400 0.061 0.000 2.057 433 K HA -0.139 4.207 4.320 0.044 0.000 0.207 433 K C 1.790 178.415 176.600 0.042 0.000 1.049 433 K CA 1.144 57.461 56.287 0.050 0.000 0.931 433 K CB 0.108 32.632 32.500 0.041 0.000 0.714 433 K HN 0.092 nan 8.250 nan 0.000 0.440 434 E N 0.448 120.670 120.200 0.038 0.000 2.150 434 E HA -0.153 4.224 4.350 0.044 0.000 0.193 434 E C 2.037 178.643 176.600 0.009 0.000 0.985 434 E CA 1.081 57.492 56.400 0.018 0.000 0.814 434 E CB -0.056 29.654 29.700 0.018 0.000 0.752 434 E HN 0.361 nan 8.360 nan 0.000 0.466 435 I N 0.918 121.516 120.570 0.046 0.000 2.179 435 I HA -0.213 3.983 4.170 0.044 0.000 0.242 435 I C 2.576 178.735 176.117 0.070 0.000 1.088 435 I CA 1.262 62.603 61.300 0.068 0.000 1.357 435 I CB -0.596 37.471 38.000 0.112 0.000 1.051 435 I HN 0.173 nan 8.210 nan 0.000 0.409 436 G N 0.353 109.197 108.800 0.073 0.000 2.440 436 G HA2 -0.244 3.742 3.960 0.044 0.000 0.218 436 G HA3 -0.244 3.742 3.960 0.044 0.000 0.218 436 G C 1.516 176.459 174.900 0.071 0.000 1.154 436 G CA 0.749 45.898 45.100 0.081 0.000 0.767 436 G HN 0.430 nan 8.290 nan 0.000 0.552 437 E N -0.392 119.832 120.200 0.039 0.000 2.047 437 E HA -0.063 4.313 4.350 0.044 0.000 0.191 437 E C 2.576 179.176 176.600 0.001 0.000 0.987 437 E CA 0.834 57.249 56.400 0.025 0.000 0.799 437 E CB -0.292 29.412 29.700 0.007 0.000 0.752 437 E HN 0.227 nan 8.360 nan 0.000 0.449 438 V N 1.064 120.936 119.914 -0.070 0.000 2.490 438 V HA -0.206 3.940 4.120 0.044 0.000 0.250 438 V C 1.928 178.014 176.094 -0.014 0.000 1.061 438 V CA 1.288 63.471 62.300 -0.195 0.000 1.064 438 V CB -0.117 31.401 31.823 -0.508 0.000 0.670 438 V HN 0.206 nan 8.190 nan 0.000 0.461 439 L N 0.024 121.297 121.223 0.084 0.000 2.217 439 L HA 0.132 4.498 4.340 0.044 0.000 0.211 439 L C 2.317 179.271 176.870 0.139 0.000 1.107 439 L CA 2.105 57.018 54.840 0.121 0.000 0.783 439 L CB -1.158 41.011 42.059 0.184 0.000 0.919 439 L HN 0.393 nan 8.230 nan 0.000 0.442 440 A N -2.558 120.360 122.820 0.163 0.000 2.303 440 A HA 0.121 4.468 4.320 0.044 0.000 0.217 440 A C 1.277 178.955 177.584 0.157 0.000 1.205 440 A CA 0.167 52.303 52.037 0.165 0.000 0.875 440 A CB -0.306 18.777 19.000 0.139 0.000 0.910 440 A HN 0.268 nan 8.150 nan 0.000 0.501 441 T N -0.019 114.624 114.554 0.150 0.000 2.899 441 T HA 0.336 4.713 4.350 0.044 0.000 0.295 441 T C 1.029 175.883 174.700 0.257 0.000 1.033 441 T CA 0.193 62.418 62.100 0.208 0.000 1.084 441 T CB 0.306 69.202 68.868 0.047 0.000 0.979 441 T HN 0.566 nan 8.240 nan 0.000 0.532 442 H N 0.923 119.983 119.070 -0.017 0.000 3.440 442 H HA 0.284 4.867 4.556 0.044 0.000 0.259 442 H C 0.215 175.525 175.328 -0.030 0.000 1.120 442 H CA -0.509 55.531 56.048 -0.013 0.000 1.191 442 H CB -0.409 29.370 29.762 0.028 0.000 1.537 442 H HN 0.458 nan 8.280 nan 0.000 0.547 443 D N 3.078 122.986 120.400 -0.819 0.000 2.368 443 D HA -0.041 4.625 4.640 0.044 0.000 0.268 443 D C 0.892 177.053 176.300 -0.232 0.000 1.298 443 D CA 0.150 53.861 54.000 -0.481 0.000 0.938 443 D CB 0.936 41.475 40.800 -0.435 0.000 1.101 443 D HN 0.190 nan 8.370 nan 0.000 0.509 444 E N 1.875 121.984 120.200 -0.151 0.000 2.118 444 E HA -0.171 4.205 4.350 0.044 0.000 0.195 444 E C 1.858 178.425 176.600 -0.055 0.000 0.992 444 E CA 1.401 57.749 56.400 -0.086 0.000 0.804 444 E CB -0.287 29.395 29.700 -0.029 0.000 0.741 444 E HN 0.695 nan 8.360 nan 0.000 0.458 445 T N -1.194 113.324 114.554 -0.059 0.000 2.896 445 T HA -0.150 4.226 4.350 0.044 0.000 0.263 445 T C 1.967 176.643 174.700 -0.040 0.000 1.050 445 T CA 1.313 63.395 62.100 -0.030 0.000 1.140 445 T CB 0.064 68.917 68.868 -0.025 0.000 0.877 445 T HN -0.067 nan 8.240 nan 0.000 0.457 446 Q N 1.468 121.222 119.800 -0.075 0.000 2.119 446 Q HA 0.036 4.402 4.340 0.044 0.000 0.201 446 Q C 2.398 178.332 176.000 -0.111 0.000 0.972 446 Q CA 1.738 57.494 55.803 -0.078 0.000 0.847 446 Q CB -0.434 28.253 28.738 -0.085 0.000 0.903 446 Q HN 0.697 nan 8.270 nan 0.000 0.433 447 R N -0.185 120.222 120.500 -0.155 0.000 2.080 447 R HA -0.183 4.183 4.340 0.044 0.000 0.236 447 R C 2.210 178.397 176.300 -0.188 0.000 1.137 447 R CA 2.133 58.075 56.100 -0.263 0.000 0.943 447 R CB -0.288 29.806 30.300 -0.343 0.000 0.846 447 R HN 0.369 nan 8.270 nan 0.000 0.431 448 Q N -0.324 119.465 119.800 -0.018 0.000 2.096 448 Q HA -0.129 4.237 4.340 0.044 0.000 0.204 448 Q C 2.227 178.283 176.000 0.093 0.000 0.982 448 Q CA 1.825 57.708 55.803 0.133 0.000 0.850 448 Q CB -0.208 28.624 28.738 0.157 0.000 0.901 448 Q HN 0.553 nan 8.270 nan 0.000 0.422 449 A N 0.519 123.355 122.820 0.027 0.000 1.972 449 A HA -0.152 4.194 4.320 0.044 0.000 0.219 449 A C 2.011 179.603 177.584 0.013 0.000 1.169 449 A CA 1.074 53.125 52.037 0.025 0.000 0.635 449 A CB -0.523 18.480 19.000 0.005 0.000 0.810 449 A HN 0.285 nan 8.150 nan 0.000 0.446 450 L N -2.425 118.768 121.223 -0.051 0.000 2.044 450 L HA -0.143 4.223 4.340 0.044 0.000 0.205 450 L C 2.541 179.383 176.870 -0.046 0.000 1.075 450 L CA 1.299 56.085 54.840 -0.089 0.000 0.747 450 L CB -0.620 41.322 42.059 -0.194 0.000 0.903 450 L HN 0.489 nan 8.230 nan 0.000 0.435 451 Y N -0.144 120.150 120.300 -0.010 0.000 2.165 451 Y HA -0.333 4.241 4.550 0.041 0.000 0.286 451 Y C 2.936 178.877 175.900 0.068 0.000 1.155 451 Y CA 1.340 59.453 58.100 0.022 0.000 1.164 451 Y CB -0.171 38.281 38.460 -0.013 0.000 0.978 451 Y HN 0.113 nan 8.280 nan 0.000 0.513 452 R N 0.598 121.231 120.500 0.221 0.000 2.073 452 R HA -0.223 4.143 4.340 0.044 0.000 0.234 452 R C 1.762 178.143 176.300 0.134 0.000 1.134 452 R CA 2.270 58.464 56.100 0.156 0.000 0.952 452 R CB -0.447 29.922 30.300 0.114 0.000 0.850 452 R HN 0.340 nan 8.270 nan 0.000 0.433 453 D N -0.262 120.203 120.400 0.108 0.000 2.117 453 D HA -0.104 4.562 4.640 0.044 0.000 0.198 453 D C 1.923 178.292 176.300 0.115 0.000 0.982 453 D CA 1.393 55.449 54.000 0.092 0.000 0.828 453 D CB 0.066 40.904 40.800 0.062 0.000 0.967 453 D HN 0.316 nan 8.370 nan 0.000 0.464 454 I N 0.089 120.741 120.570 0.135 0.000 2.179 454 I HA -0.237 3.959 4.170 0.044 0.000 0.242 454 I C 2.265 178.507 176.117 0.209 0.000 1.088 454 I CA 0.838 62.238 61.300 0.167 0.000 1.357 454 I CB -0.222 37.894 38.000 0.194 0.000 1.051 454 I HN 0.122 nan 8.210 nan 0.000 0.409 455 L N -0.279 121.085 121.223 0.236 0.000 2.156 455 L HA -0.129 4.237 4.340 0.044 0.000 0.208 455 L C 2.567 179.567 176.870 0.217 0.000 1.095 455 L CA 1.148 56.140 54.840 0.253 0.000 0.770 455 L CB -0.816 41.400 42.059 0.262 0.000 0.914 455 L HN 0.271 nan 8.230 nan 0.000 0.439 456 T N -0.479 114.180 114.554 0.176 0.000 2.701 456 T HA -0.142 4.234 4.350 0.044 0.000 0.263 456 T C 2.007 176.812 174.700 0.176 0.000 1.040 456 T CA 1.138 63.337 62.100 0.165 0.000 1.147 456 T CB -0.137 68.804 68.868 0.121 0.000 0.865 456 T HN 0.288 nan 8.240 nan 0.000 0.426 457 R N 0.808 121.394 120.500 0.143 0.000 2.096 457 R HA -0.021 4.345 4.340 0.044 0.000 0.240 457 R C 2.500 178.877 176.300 0.128 0.000 1.139 457 R CA 1.234 57.403 56.100 0.116 0.000 0.952 457 R CB -0.759 29.597 30.300 0.093 0.000 0.854 457 R HN 0.342 nan 8.270 nan 0.000 0.436 458 L N -0.675 120.653 121.223 0.174 0.000 2.083 458 L HA -0.215 4.151 4.340 0.044 0.000 0.209 458 L C 2.572 179.569 176.870 0.212 0.000 1.083 458 L CA 1.469 56.431 54.840 0.204 0.000 0.752 458 L CB -0.518 41.726 42.059 0.307 0.000 0.899 458 L HN 0.274 nan 8.230 nan 0.000 0.433 459 H N 0.258 119.403 119.070 0.125 0.000 2.299 459 H HA -0.163 4.413 4.556 0.032 0.000 0.302 459 H C 1.874 177.235 175.328 0.056 0.000 1.078 459 H CA 1.913 58.016 56.048 0.093 0.000 1.323 459 H CB 0.041 29.854 29.762 0.085 0.000 1.381 459 H HN 0.183 nan 8.280 nan 0.000 0.498 460 D N 0.326 120.779 120.400 0.089 0.000 2.218 460 D HA -0.113 4.553 4.640 0.044 0.000 0.204 460 D C 1.559 177.844 176.300 -0.025 0.000 0.976 460 D CA 0.928 54.936 54.000 0.013 0.000 0.853 460 D CB -0.075 40.768 40.800 0.072 0.000 0.939 460 D HN 0.553 nan 8.370 nan 0.000 0.481 461 E N -0.063 120.132 120.200 -0.009 0.000 2.502 461 E HA 0.167 4.543 4.350 0.044 0.000 0.194 461 E C 0.690 177.250 176.600 -0.066 0.000 1.062 461 E CA 0.343 56.726 56.400 -0.028 0.000 0.867 461 E CB 0.246 29.937 29.700 -0.015 0.000 0.888 461 E HN 0.140 nan 8.360 nan 0.000 0.510 462 A N 0.747 123.511 122.820 -0.093 0.000 2.745 462 A HA -0.211 4.135 4.320 0.044 0.000 0.296 462 A C 1.550 179.059 177.584 -0.125 0.000 1.500 462 A CA 0.677 52.642 52.037 -0.121 0.000 0.766 462 A CB -2.337 16.587 19.000 -0.126 0.000 1.030 462 A HN 0.158 nan 8.150 nan 0.000 0.489 463 V N -1.936 117.885 119.914 -0.156 0.000 2.407 463 V HA -0.126 4.020 4.120 0.044 0.000 0.248 463 V C 1.339 177.134 176.094 -0.499 0.000 1.055 463 V CA 2.120 64.201 62.300 -0.364 0.000 1.049 463 V CB -0.630 30.866 31.823 -0.545 0.000 0.662 463 V HN 0.668 nan 8.190 nan 0.000 0.455 464 Y N -1.595 118.697 120.300 -0.013 0.000 2.534 464 Y HA 0.649 5.223 4.550 0.041 0.000 0.329 464 Y C -0.103 175.760 175.900 -0.063 0.000 1.154 464 Y CA -1.077 57.010 58.100 -0.021 0.000 1.192 464 Y CB 1.426 39.877 38.460 -0.015 0.000 1.275 464 Y HN -0.131 nan 8.280 nan 0.000 0.491 465 L N 4.263 125.544 121.223 0.097 0.000 2.384 465 L HA 0.494 4.860 4.340 0.044 0.000 0.261 465 L C -2.801 174.060 176.870 -0.014 0.000 1.024 465 L CA -2.062 52.777 54.840 -0.001 0.000 0.899 465 L CB 1.238 43.267 42.059 -0.050 0.000 1.243 465 L HN 0.363 nan 8.230 nan 0.000 0.449 466 P HA 0.182 nan 4.420 nan 0.000 0.268 466 P C 0.184 177.401 177.300 -0.138 0.000 1.205 466 P CA 0.209 63.247 63.100 -0.105 0.000 0.771 466 P CB 1.396 33.030 31.700 -0.110 0.000 0.858 467 I N 0.118 120.584 120.570 -0.175 0.000 3.534 467 I HA 0.080 4.276 4.170 0.044 0.000 0.251 467 I C 0.721 176.695 176.117 -0.238 0.000 1.136 467 I CA 0.604 61.812 61.300 -0.154 0.000 1.475 467 I CB 0.230 38.189 38.000 -0.068 0.000 1.526 467 I HN 0.385 nan 8.210 nan 0.000 0.454 468 S N -1.236 114.290 115.700 -0.290 0.000 2.638 468 S HA 0.554 5.051 4.470 0.044 0.000 0.274 468 S C -1.563 172.790 174.600 -0.413 0.000 1.157 468 S CA -0.659 57.326 58.200 -0.359 0.000 0.826 468 S CB 1.475 64.569 63.200 -0.177 0.000 1.139 468 S HN 0.043 nan 8.310 nan 0.000 0.474 469 Y N 1.435 121.695 120.300 -0.067 0.000 2.342 469 Y HA 0.610 5.185 4.550 0.041 0.000 0.338 469 Y C 0.296 176.150 175.900 -0.077 0.000 0.965 469 Y CA -1.449 56.606 58.100 -0.075 0.000 1.159 469 Y CB 0.610 39.033 38.460 -0.062 0.000 1.157 469 Y HN 0.804 nan 8.280 nan 0.000 0.486 470 I N -0.770 119.830 120.570 0.049 0.000 2.676 470 I HA 0.812 5.009 4.170 0.044 0.000 0.309 470 I C -0.029 176.057 176.117 -0.052 0.000 0.990 470 I CA -0.416 60.867 61.300 -0.029 0.000 1.168 470 I CB 1.794 39.757 38.000 -0.062 0.000 1.343 470 I HN 0.301 nan 8.210 nan 0.000 0.482 471 S N 3.407 119.043 115.700 -0.106 0.000 2.621 471 S HA 0.640 5.136 4.470 0.044 0.000 0.302 471 S C -0.325 174.149 174.600 -0.211 0.000 1.093 471 S CA -0.611 57.494 58.200 -0.157 0.000 1.017 471 S CB 1.397 64.501 63.200 -0.160 0.000 1.077 471 S HN 0.674 nan 8.310 nan 0.000 0.517 472 M N 2.747 122.179 119.600 -0.280 0.000 2.242 472 M HA 0.416 4.922 4.480 0.044 0.000 0.344 472 M C -0.505 175.590 176.300 -0.342 0.000 1.140 472 M CA 0.432 55.534 55.300 -0.329 0.000 1.160 472 M CB 0.088 32.431 32.600 -0.428 0.000 1.491 472 M HN 0.637 nan 8.290 nan 0.000 0.459 473 M N 2.209 121.596 119.600 -0.355 0.000 2.619 473 M HA 0.846 5.353 4.480 0.044 0.000 0.297 473 M C -1.412 174.739 176.300 -0.249 0.000 1.229 473 M CA -1.120 53.981 55.300 -0.330 0.000 0.860 473 M CB 1.790 34.015 32.600 -0.625 0.000 1.741 473 M HN 0.282 nan 8.290 nan 0.000 0.462 474 V N 1.523 121.403 119.914 -0.057 0.000 2.760 474 V HA 0.683 4.829 4.120 0.044 0.000 0.309 474 V C -0.904 175.227 176.094 0.061 0.000 1.077 474 V CA -0.709 61.582 62.300 -0.015 0.000 0.910 474 V CB 2.344 34.169 31.823 0.003 0.000 1.008 474 V HN 0.764 nan 8.190 nan 0.000 0.424 475 V N 3.370 123.252 119.914 -0.053 0.000 2.588 475 V HA 0.881 5.027 4.120 0.044 0.000 0.304 475 V C -0.196 175.699 176.094 -0.331 0.000 1.042 475 V CA -0.286 61.849 62.300 -0.275 0.000 0.877 475 V CB 1.993 33.509 31.823 -0.512 0.000 0.996 475 V HN 1.082 nan 8.190 nan 0.000 0.425 476 S N 3.139 118.734 115.700 -0.175 0.000 2.570 476 S HA 0.614 5.111 4.470 0.044 0.000 0.270 476 S C -1.059 173.779 174.600 0.397 0.000 1.149 476 S CA -1.191 57.100 58.200 0.152 0.000 0.837 476 S CB 1.767 65.089 63.200 0.203 0.000 1.124 476 S HN 0.534 nan 8.310 nan 0.000 0.465 477 K N 1.539 122.187 120.400 0.412 0.000 2.451 477 K HA 0.189 4.536 4.320 0.044 0.000 0.280 477 K C -1.779 174.927 176.600 0.176 0.000 1.020 477 K CA -1.667 54.776 56.287 0.260 0.000 1.008 477 K CB 0.312 32.883 32.500 0.118 0.000 0.917 477 K HN 0.366 nan 8.250 nan 0.000 0.478 478 P HA -0.240 nan 4.420 nan 0.000 0.216 478 P C 1.168 178.467 177.300 -0.002 0.000 1.150 478 P CA 1.636 64.771 63.100 0.057 0.000 0.843 478 P CB 0.202 31.933 31.700 0.052 0.000 0.787 479 E N -0.118 120.093 120.200 0.019 0.000 2.267 479 E HA -0.171 4.205 4.350 0.044 0.000 0.197 479 E C 1.857 178.459 176.600 0.003 0.000 0.998 479 E CA 1.090 57.492 56.400 0.004 0.000 0.830 479 E CB -1.635 28.070 29.700 0.008 0.000 0.751 479 E HN 0.257 nan 8.360 nan 0.000 0.491 480 L N -1.294 119.941 121.223 0.019 0.000 2.395 480 L HA 0.303 4.669 4.340 0.044 0.000 0.218 480 L C 1.720 178.585 176.870 -0.008 0.000 1.130 480 L CA 0.468 55.322 54.840 0.024 0.000 0.826 480 L CB -0.578 41.519 42.059 0.063 0.000 0.941 480 L HN 0.689 nan 8.230 nan 0.000 0.451 481 G N 0.580 109.341 108.800 -0.066 0.000 2.632 481 G HA2 -0.327 3.659 3.960 0.044 0.000 0.224 481 G HA3 -0.327 3.659 3.960 0.044 0.000 0.224 481 G C -0.294 174.508 174.900 -0.163 0.000 1.341 481 G CA -0.186 44.839 45.100 -0.125 0.000 0.880 481 G HN 0.348 nan 8.290 nan 0.000 0.566 482 N N 0.225 118.851 118.700 -0.124 0.000 2.483 482 N HA 0.352 5.118 4.740 0.044 0.000 0.264 482 N C 0.435 175.937 175.510 -0.013 0.000 1.197 482 N CA -0.223 52.803 53.050 -0.041 0.000 0.927 482 N CB 0.156 38.629 38.487 -0.024 0.000 1.065 482 N HN 0.540 nan 8.380 nan 0.000 0.461 483 I N 5.542 126.119 120.570 0.011 0.000 2.307 483 I HA 0.305 4.502 4.170 0.044 0.000 0.289 483 I C -1.966 174.008 176.117 -0.238 0.000 1.021 483 I CA -2.378 58.897 61.300 -0.041 0.000 1.224 483 I CB 0.469 38.504 38.000 0.058 0.000 1.376 483 I HN 0.476 nan 8.210 nan 0.000 0.470 484 P HA 0.212 nan 4.420 nan 0.000 0.274 484 P C -1.278 175.861 177.300 -0.267 0.000 1.246 484 P CA -0.018 62.931 63.100 -0.253 0.000 0.795 484 P CB 0.550 32.201 31.700 -0.083 0.000 1.006 485 Y N -0.547 119.826 120.300 0.122 0.000 2.387 485 Y HA 0.544 5.121 4.550 0.045 0.000 0.336 485 Y C 0.910 176.872 175.900 0.104 0.000 1.067 485 Y CA -1.226 56.970 58.100 0.159 0.000 1.114 485 Y CB 1.400 39.924 38.460 0.108 0.000 1.208 485 Y HN 0.374 nan 8.280 nan 0.000 0.458 486 A N 3.595 126.579 122.820 0.273 0.000 2.316 486 A HA 0.389 4.735 4.320 0.044 0.000 0.284 486 A C -1.732 175.963 177.584 0.184 0.000 1.115 486 A CA -1.456 50.677 52.037 0.160 0.000 0.812 486 A CB 0.274 19.332 19.000 0.096 0.000 1.064 486 A HN 0.666 nan 8.150 nan 0.000 0.489 487 P HA -0.113 nan 4.420 nan 0.000 0.216 487 P C 0.024 177.510 177.300 0.311 0.000 1.154 487 P CA 1.105 64.329 63.100 0.206 0.000 0.865 487 P CB -0.039 31.743 31.700 0.137 0.000 0.789 488 I N -0.657 120.066 120.570 0.256 0.000 2.352 488 I HA 0.134 4.330 4.170 0.044 0.000 0.290 488 I C 1.528 177.757 176.117 0.187 0.000 1.036 488 I CA -0.550 60.865 61.300 0.191 0.000 1.336 488 I CB 1.411 39.486 38.000 0.125 0.000 1.407 488 I HN -0.088 nan 8.210 nan 0.000 0.497 489 A N 4.530 127.466 122.820 0.194 0.000 1.978 489 A HA -0.183 4.163 4.320 0.044 0.000 0.220 489 A C 2.094 179.793 177.584 0.190 0.000 1.170 489 A CA 2.337 54.480 52.037 0.177 0.000 0.636 489 A CB -0.790 18.305 19.000 0.158 0.000 0.810 489 A HN 0.822 nan 8.150 nan 0.000 0.448 490 T N -2.150 112.522 114.554 0.197 0.000 3.129 490 T HA 0.181 4.557 4.350 0.044 0.000 0.251 490 T C 0.428 175.239 174.700 0.184 0.000 1.117 490 T CA 0.214 62.431 62.100 0.194 0.000 1.034 490 T CB -0.110 68.861 68.868 0.172 0.000 0.968 490 T HN 0.568 nan 8.240 nan 0.000 0.526 491 E N 0.712 121.001 120.200 0.148 0.000 2.250 491 E HA 0.618 4.995 4.350 0.044 0.000 0.269 491 E C -0.812 175.768 176.600 -0.034 0.000 1.018 491 E CA -0.814 55.635 56.400 0.082 0.000 0.873 491 E CB 1.725 31.465 29.700 0.067 0.000 1.134 491 E HN 0.352 nan 8.360 nan 0.000 0.403 492 I N 2.766 123.204 120.570 -0.220 0.000 2.439 492 I HA 0.208 4.404 4.170 0.044 0.000 0.283 492 I C -2.171 173.565 176.117 -0.635 0.000 1.023 492 I CA -2.160 58.708 61.300 -0.720 0.000 1.100 492 I CB 1.944 39.234 38.000 -1.184 0.000 1.238 492 I HN 0.228 nan 8.210 nan 0.000 0.445 493 P HA 0.149 nan 4.420 nan 0.000 0.218 493 P C 0.736 177.941 177.300 -0.159 0.000 1.793 493 P CA -0.113 62.867 63.100 -0.200 0.000 0.941 493 P CB -0.332 31.310 31.700 -0.096 0.000 1.919 494 F N 1.207 121.132 119.950 -0.040 0.000 2.154 494 F HA -0.264 4.290 4.527 0.044 0.000 0.301 494 F C 2.062 178.015 175.800 0.255 0.000 1.087 494 F CA 1.414 59.414 58.000 -0.001 0.000 1.274 494 F CB -0.793 38.057 39.000 -0.250 0.000 1.009 494 F HN 0.133 nan 8.300 nan 0.000 0.485 495 E N -0.060 120.468 120.200 0.547 0.000 2.147 495 E HA -0.246 4.130 4.350 0.044 0.000 0.199 495 E C 1.778 178.482 176.600 0.173 0.000 1.005 495 E CA 1.494 58.088 56.400 0.324 0.000 0.810 495 E CB -0.460 29.335 29.700 0.158 0.000 0.736 495 E HN 0.436 nan 8.360 nan 0.000 0.460 496 Q N -0.190 119.688 119.800 0.130 0.000 2.360 496 Q HA 0.174 4.540 4.340 0.044 0.000 0.202 496 Q C 0.300 176.336 176.000 0.060 0.000 0.915 496 Q CA 0.124 55.969 55.803 0.070 0.000 0.943 496 Q CB 0.398 29.158 28.738 0.035 0.000 1.064 496 Q HN 0.383 nan 8.270 nan 0.000 0.511 497 I N 1.855 122.480 120.570 0.093 0.000 2.452 497 I HA 0.032 4.228 4.170 0.044 0.000 0.287 497 I C 0.174 176.339 176.117 0.080 0.000 1.079 497 I CA 0.347 61.694 61.300 0.079 0.000 1.387 497 I CB 0.406 38.469 38.000 0.106 0.000 1.404 497 I HN -0.296 nan 8.210 nan 0.000 0.522 498 K N 7.098 127.527 120.400 0.048 0.000 2.626 498 K HA 0.403 4.750 4.320 0.044 0.000 0.223 498 K C -2.286 174.329 176.600 0.024 0.000 0.992 498 K CA -1.358 54.952 56.287 0.038 0.000 1.024 498 K CB 1.176 33.692 32.500 0.027 0.000 1.225 498 K HN 0.308 nan 8.250 nan 0.000 0.498 499 P HA 0.000 nan 4.420 nan 0.000 0.216 499 P CA 0.000 63.110 63.100 0.016 0.000 0.800 499 P CB 0.000 31.712 31.700 0.021 0.000 0.726