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 3mz9_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 IPFEQIKPV 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 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 P HA 0.124 nan 4.420 nan 0.000 0.255 3 P C -0.093 177.214 177.300 0.011 0.000 1.301 3 P CA 0.810 63.910 63.100 0.001 0.000 0.817 3 P CB 0.210 31.911 31.700 0.001 0.000 1.259 4 D N -1.347 119.062 120.400 0.014 0.000 2.513 4 D HA 0.079 4.746 4.640 0.044 0.000 0.222 4 D C -0.162 176.157 176.300 0.031 0.000 1.210 4 D CA -0.132 53.887 54.000 0.032 0.000 0.825 4 D CB 0.181 41.002 40.800 0.034 0.000 1.037 4 D HN 0.146 nan 8.370 nan 0.000 0.506 5 E N 0.934 121.137 120.200 0.005 0.000 2.224 5 E HA 0.521 4.898 4.350 0.044 0.000 0.265 5 E C -0.268 176.307 176.600 -0.042 0.000 0.878 5 E CA -0.860 55.529 56.400 -0.018 0.000 0.759 5 E CB 2.690 32.375 29.700 -0.025 0.000 1.164 5 E HN 0.301 nan 8.360 nan 0.000 0.414 6 I N -1.278 119.243 120.570 -0.081 0.000 2.846 6 I HA 0.665 4.862 4.170 0.044 0.000 0.307 6 I C -0.669 175.350 176.117 -0.164 0.000 1.053 6 I CA -0.577 60.663 61.300 -0.100 0.000 1.050 6 I CB 2.483 40.437 38.000 -0.078 0.000 1.239 6 I HN 0.173 nan 8.210 nan 0.000 0.439 7 T N 2.641 117.116 114.554 -0.131 0.000 2.841 7 T HA 0.538 4.914 4.350 0.044 0.000 0.285 7 T C -0.339 174.288 174.700 -0.123 0.000 0.991 7 T CA -0.386 61.626 62.100 -0.147 0.000 0.966 7 T CB 1.697 70.514 68.868 -0.086 0.000 0.962 7 T HN 0.884 nan 8.240 nan 0.000 0.438 8 T N 1.009 115.442 114.554 -0.202 0.000 2.604 8 T HA 0.889 5.266 4.350 0.044 0.000 0.267 8 T C -1.603 173.113 174.700 0.027 0.000 0.923 8 T CA -0.313 61.726 62.100 -0.101 0.000 1.077 8 T CB 1.269 70.017 68.868 -0.199 0.000 1.392 8 T HN 0.855 nan 8.240 nan 0.000 0.531 9 A N 0.112 123.040 122.820 0.181 0.000 2.572 9 A HA 0.717 5.064 4.320 0.044 0.000 0.295 9 A C -2.036 175.857 177.584 0.515 0.000 1.072 9 A CA -0.692 51.525 52.037 0.301 0.000 0.691 9 A CB 1.379 20.493 19.000 0.190 0.000 1.291 9 A HN 0.709 nan 8.150 nan 0.000 0.404 10 W N 1.819 123.251 121.300 0.219 0.000 3.217 10 W HA 0.418 5.105 4.660 0.044 0.000 0.323 10 W C -2.616 173.988 176.519 0.141 0.000 1.216 10 W CA -1.830 55.624 57.345 0.182 0.000 1.194 10 W CB 2.417 32.026 29.460 0.249 0.000 1.397 10 W HN 0.529 nan 8.180 nan 0.000 0.537 11 P HA -0.101 nan 4.420 nan 0.000 0.223 11 P C 0.330 177.655 177.300 0.041 0.000 1.151 11 P CA 1.380 64.400 63.100 -0.133 0.000 0.787 11 P CB 0.331 31.874 31.700 -0.261 0.000 0.788 12 V N -5.025 115.006 119.914 0.194 0.000 3.160 12 V HA 0.502 4.648 4.120 0.044 0.000 0.310 12 V C -0.289 176.009 176.094 0.340 0.000 1.181 12 V CA -1.599 60.842 62.300 0.235 0.000 1.047 12 V CB 1.064 33.003 31.823 0.194 0.000 1.068 12 V HN -0.273 nan 8.190 nan 0.000 0.441 13 N N 0.025 118.844 118.700 0.198 0.000 2.340 13 N HA 0.282 5.049 4.740 0.044 0.000 0.236 13 N C 1.192 176.771 175.510 0.115 0.000 1.296 13 N CA 0.402 53.539 53.050 0.145 0.000 0.896 13 N CB 1.004 39.522 38.487 0.052 0.000 1.127 13 N HN 0.885 nan 8.380 nan 0.000 0.442 14 V N -1.742 118.175 119.914 0.005 0.000 3.141 14 V HA 0.255 4.401 4.120 0.044 0.000 0.265 14 V C 1.091 177.123 176.094 -0.104 0.000 1.126 14 V CA 0.727 62.941 62.300 -0.142 0.000 1.141 14 V CB -1.709 29.972 31.823 -0.237 0.000 0.743 14 V HN 0.901 nan 8.190 nan 0.000 0.492 15 G N 0.413 109.186 108.800 -0.045 0.000 2.698 15 G HA2 -0.156 3.831 3.960 0.044 0.000 0.225 15 G HA3 -0.156 3.831 3.960 0.044 0.000 0.225 15 G C -1.433 173.435 174.900 -0.053 0.000 1.345 15 G CA -0.192 44.885 45.100 -0.039 0.000 0.871 15 G HN 0.334 nan 8.290 nan 0.000 0.540 16 P HA 0.139 nan 4.420 nan 0.000 0.222 16 P C 1.279 178.562 177.300 -0.028 0.000 1.147 16 P CA 1.196 64.271 63.100 -0.042 0.000 0.790 16 P CB -0.072 31.602 31.700 -0.043 0.000 0.780 17 L N -2.587 118.620 121.223 -0.026 0.000 3.608 17 L HA -0.196 4.170 4.340 0.044 0.000 0.422 17 L C 0.198 177.115 176.870 0.078 0.000 1.260 17 L CA -0.324 54.546 54.840 0.049 0.000 0.889 17 L CB -2.246 39.859 42.059 0.078 0.000 1.821 17 L HN 0.232 nan 8.230 nan 0.000 0.884 18 N N 2.508 121.167 118.700 -0.069 0.000 2.431 18 N HA 0.125 4.891 4.740 0.044 0.000 0.265 18 N C -0.823 174.466 175.510 -0.368 0.000 1.184 18 N CA -1.389 51.532 53.050 -0.214 0.000 0.943 18 N CB 1.165 39.535 38.487 -0.195 0.000 1.080 18 N HN 0.109 nan 8.380 nan 0.000 0.477 19 P HA -0.094 nan 4.420 nan 0.000 0.225 19 P C -0.047 176.938 177.300 -0.525 0.000 1.148 19 P CA 1.443 64.020 63.100 -0.871 0.000 0.779 19 P CB 0.086 30.874 31.700 -1.519 0.000 0.780 20 H N -2.157 116.648 119.070 -0.441 0.000 2.755 20 H HA 0.330 4.912 4.556 0.044 0.000 0.273 20 H C 0.944 176.032 175.328 -0.400 0.000 1.055 20 H CA -0.579 55.213 56.048 -0.427 0.000 1.191 20 H CB 0.422 29.961 29.762 -0.372 0.000 1.536 20 H HN 0.067 nan 8.280 nan 0.000 0.529 21 L N -0.473 120.538 121.223 -0.352 0.000 2.235 21 L HA 0.360 4.726 4.340 0.044 0.000 0.260 21 L C -0.461 176.052 176.870 -0.595 0.000 1.025 21 L CA -1.072 53.518 54.840 -0.417 0.000 0.836 21 L CB 1.322 43.271 42.059 -0.184 0.000 1.395 21 L HN 0.091 nan 8.230 nan 0.000 0.443 22 Y N -1.077 119.194 120.300 -0.048 0.000 3.288 22 Y HA 0.196 4.773 4.550 0.045 0.000 0.346 22 Y C 0.974 176.835 175.900 -0.065 0.000 1.333 22 Y CA -0.229 57.827 58.100 -0.073 0.000 0.853 22 Y CB -0.178 38.218 38.460 -0.106 0.000 1.155 22 Y HN 0.419 nan 8.280 nan 0.000 0.862 23 T N 3.734 118.364 114.554 0.127 0.000 2.923 23 T HA -0.001 4.376 4.350 0.044 0.000 0.304 23 T C -1.730 172.994 174.700 0.039 0.000 1.044 23 T CA -0.856 61.282 62.100 0.063 0.000 1.141 23 T CB 0.134 69.037 68.868 0.058 0.000 1.023 23 T HN 0.346 nan 8.240 nan 0.000 0.533 24 P HA 0.163 nan 4.420 nan 0.000 0.258 24 P C -0.240 177.070 177.300 0.016 0.000 1.416 24 P CA -0.325 62.796 63.100 0.036 0.000 0.927 24 P CB 0.045 31.765 31.700 0.033 0.000 1.444 25 N N 1.845 120.536 118.700 -0.016 0.000 2.492 25 N HA 0.043 4.809 4.740 0.044 0.000 0.262 25 N C 0.216 175.690 175.510 -0.061 0.000 1.202 25 N CA 0.355 53.367 53.050 -0.062 0.000 0.926 25 N CB 0.646 39.076 38.487 -0.096 0.000 1.078 25 N HN 0.175 nan 8.380 nan 0.000 0.454 26 Q N 2.447 122.157 119.800 -0.151 0.000 2.290 26 Q HA 0.244 4.611 4.340 0.044 0.000 0.259 26 Q C 1.135 176.928 176.000 -0.346 0.000 0.941 26 Q CA -0.295 55.397 55.803 -0.184 0.000 0.912 26 Q CB 1.704 30.262 28.738 -0.300 0.000 1.244 26 Q HN 0.564 nan 8.270 nan 0.000 0.441 27 M N 1.553 121.067 119.600 -0.145 0.000 2.108 27 M HA -0.182 4.324 4.480 0.044 0.000 0.261 27 M C 1.647 177.837 176.300 -0.182 0.000 1.066 27 M CA 1.831 57.065 55.300 -0.109 0.000 1.107 27 M CB -0.552 32.054 32.600 0.011 0.000 1.356 27 M HN 0.653 nan 8.290 nan 0.000 0.406 28 F N 0.568 120.407 119.950 -0.184 0.000 2.161 28 F HA -0.059 4.494 4.527 0.044 0.000 0.300 28 F C 2.249 177.878 175.800 -0.284 0.000 1.089 28 F CA 1.104 58.959 58.000 -0.242 0.000 1.282 28 F CB -1.028 37.737 39.000 -0.393 0.000 1.010 28 F HN 0.014 nan 8.300 nan 0.000 0.485 29 A N 0.425 122.343 122.820 -1.504 0.000 1.898 29 A HA -0.093 4.253 4.320 0.044 0.000 0.214 29 A C 2.227 179.547 177.584 -0.440 0.000 1.183 29 A CA 1.187 52.534 52.037 -1.149 0.000 0.622 29 A CB -0.884 17.351 19.000 -1.275 0.000 0.824 29 A HN 0.563 nan 8.150 nan 0.000 0.444 30 Q N -0.046 119.581 119.800 -0.288 0.000 2.112 30 Q HA -0.148 4.219 4.340 0.044 0.000 0.206 30 Q C 2.294 178.331 176.000 0.062 0.000 0.987 30 Q CA 1.894 57.707 55.803 0.016 0.000 0.858 30 Q CB -0.238 28.506 28.738 0.011 0.000 0.905 30 Q HN 0.601 nan 8.270 nan 0.000 0.420 31 S N 0.132 115.819 115.700 -0.021 0.000 2.447 31 S HA -0.054 4.442 4.470 0.044 0.000 0.233 31 S C 1.745 176.380 174.600 0.059 0.000 1.006 31 S CA 0.828 59.054 58.200 0.044 0.000 0.957 31 S CB -0.041 63.185 63.200 0.043 0.000 0.773 31 S HN 0.326 nan 8.310 nan 0.000 0.507 32 M N 0.067 119.657 119.600 -0.016 0.000 2.254 32 M HA -0.018 4.489 4.480 0.044 0.000 0.265 32 M C 1.730 178.101 176.300 0.118 0.000 1.066 32 M CA 1.098 56.449 55.300 0.086 0.000 1.123 32 M CB -0.109 32.347 32.600 -0.240 0.000 1.388 32 M HN 0.171 nan 8.290 nan 0.000 0.425 33 V N -1.948 117.930 119.914 -0.059 0.000 2.922 33 V HA -0.003 4.143 4.120 0.044 0.000 0.242 33 V C 0.248 176.169 176.094 -0.288 0.000 1.094 33 V CA 0.611 62.767 62.300 -0.239 0.000 1.106 33 V CB -0.088 31.417 31.823 -0.531 0.000 0.799 33 V HN 0.204 nan 8.190 nan 0.000 0.474 34 Y N 0.248 120.625 120.300 0.128 0.000 2.420 34 Y HA 0.625 5.201 4.550 0.044 0.000 0.334 34 Y C 0.258 176.264 175.900 0.177 0.000 1.094 34 Y CA -0.779 57.411 58.100 0.150 0.000 1.126 34 Y CB 1.296 39.797 38.460 0.069 0.000 1.217 34 Y HN 0.112 nan 8.280 nan 0.000 0.462 35 E N 3.437 123.891 120.200 0.423 0.000 2.312 35 E HA 0.427 4.803 4.350 0.044 0.000 0.267 35 E C -2.794 174.061 176.600 0.425 0.000 0.894 35 E CA -2.331 54.329 56.400 0.432 0.000 0.773 35 E CB 2.549 32.614 29.700 0.608 0.000 1.241 35 E HN 0.256 nan 8.360 nan 0.000 0.432 36 P HA 0.236 nan 4.420 nan 0.000 0.285 36 P C 0.465 178.025 177.300 0.434 0.000 1.285 36 P CA -0.517 62.780 63.100 0.328 0.000 0.854 36 P CB 1.359 33.132 31.700 0.122 0.000 1.180 37 L N -0.166 121.272 121.223 0.357 0.000 2.083 37 L HA -0.020 4.346 4.340 0.044 0.000 0.209 37 L C 1.186 178.182 176.870 0.209 0.000 1.083 37 L CA 1.508 56.462 54.840 0.190 0.000 0.752 37 L CB -0.445 41.566 42.059 -0.081 0.000 0.899 37 L HN 0.268 nan 8.230 nan 0.000 0.433 38 V N -3.183 116.800 119.914 0.116 0.000 2.876 38 V HA 0.480 4.626 4.120 0.044 0.000 0.312 38 V C -0.710 175.429 176.094 0.074 0.000 1.085 38 V CA -1.080 61.294 62.300 0.124 0.000 0.945 38 V CB 2.139 33.880 31.823 -0.136 0.000 1.017 38 V HN 0.054 nan 8.190 nan 0.000 0.428 39 K N 2.814 123.259 120.400 0.076 0.000 2.244 39 K HA 0.488 4.835 4.320 0.044 0.000 0.260 39 K C -1.315 175.276 176.600 -0.015 0.000 0.951 39 K CA -0.814 55.391 56.287 -0.137 0.000 0.826 39 K CB 1.538 33.697 32.500 -0.569 0.000 1.108 39 K HN 0.860 nan 8.250 nan 0.000 0.433 40 Y N 3.486 123.716 120.300 -0.117 0.000 2.425 40 Y HA 0.048 4.625 4.550 0.044 0.000 0.331 40 Y C -0.430 175.446 175.900 -0.041 0.000 1.157 40 Y CA 0.486 58.552 58.100 -0.057 0.000 1.372 40 Y CB 0.750 39.176 38.460 -0.055 0.000 1.253 40 Y HN 0.514 nan 8.280 nan 0.000 0.536 41 Q N 4.144 123.483 119.800 -0.767 0.000 2.351 41 Q HA 0.477 4.843 4.340 0.044 0.000 0.273 41 Q C 0.747 176.293 176.000 -0.756 0.000 1.077 41 Q CA -0.084 55.397 55.803 -0.537 0.000 0.843 41 Q CB 1.904 30.489 28.738 -0.255 0.000 1.367 41 Q HN 0.887 nan 8.270 nan 0.000 0.449 42 A N 1.672 124.293 122.820 -0.330 0.000 1.986 42 A HA -0.223 4.123 4.320 0.044 0.000 0.220 42 A C 1.217 178.707 177.584 -0.157 0.000 1.171 42 A CA 2.255 54.185 52.037 -0.178 0.000 0.640 42 A CB -0.430 18.544 19.000 -0.043 0.000 0.811 42 A HN 0.791 nan 8.150 nan 0.000 0.451 43 D N -2.145 118.155 120.400 -0.168 0.000 2.363 43 D HA 0.222 4.888 4.640 0.044 0.000 0.226 43 D C 1.220 177.479 176.300 -0.067 0.000 1.020 43 D CA 1.169 55.116 54.000 -0.087 0.000 0.892 43 D CB -0.556 40.212 40.800 -0.053 0.000 0.900 43 D HN 0.851 nan 8.370 nan 0.000 0.531 44 G N -0.003 108.712 108.800 -0.141 0.000 2.213 44 G HA2 -0.273 3.714 3.960 0.044 0.000 0.236 44 G HA3 -0.273 3.714 3.960 0.044 0.000 0.236 44 G C 0.435 175.399 174.900 0.107 0.000 0.991 44 G CA 0.412 45.562 45.100 0.083 0.000 0.629 44 G HN 0.836 nan 8.290 nan 0.000 0.517 45 S N -0.360 115.330 115.700 -0.017 0.000 2.669 45 S HA 0.803 5.299 4.470 0.044 0.000 0.270 45 S C 0.417 175.046 174.600 0.048 0.000 1.225 45 S CA 0.122 58.362 58.200 0.067 0.000 0.991 45 S CB 2.058 65.300 63.200 0.069 0.000 0.987 45 S HN 1.849 nan 8.310 nan 0.000 0.552 46 V N -0.502 119.506 119.914 0.157 0.000 2.815 46 V HA 0.813 4.960 4.120 0.044 0.000 0.314 46 V C -0.214 176.042 176.094 0.269 0.000 1.064 46 V CA -1.190 61.211 62.300 0.169 0.000 0.952 46 V CB 0.790 32.698 31.823 0.143 0.000 1.020 46 V HN 1.070 nan 8.190 nan 0.000 0.439 47 I N -0.286 120.445 120.570 0.269 0.000 2.863 47 I HA 0.794 4.991 4.170 0.044 0.000 0.311 47 I C -2.682 173.753 176.117 0.530 0.000 1.026 47 I CA -2.864 58.657 61.300 0.368 0.000 1.077 47 I CB 1.792 39.965 38.000 0.289 0.000 1.262 47 I HN 0.356 nan 8.210 nan 0.000 0.461 48 P HA 0.008 nan 4.420 nan 0.000 0.266 48 P C -0.940 176.741 177.300 0.634 0.000 1.195 48 P CA 0.150 63.622 63.100 0.620 0.000 0.768 48 P CB 0.575 32.515 31.700 0.399 0.000 0.838 49 W N 2.567 124.018 121.300 0.252 0.000 4.482 49 W HA 0.162 4.849 4.660 0.045 0.000 0.486 49 W C 1.340 177.831 176.519 -0.046 0.000 3.470 49 W CA -0.045 57.425 57.345 0.208 0.000 1.139 49 W CB -0.364 29.239 29.460 0.240 0.000 2.117 49 W HN 0.009 nan 8.180 nan 0.000 0.349 50 L N 1.656 122.891 121.223 0.021 0.000 2.201 50 L HA 0.056 4.422 4.340 0.044 0.000 0.212 50 L C 1.059 177.892 176.870 -0.061 0.000 1.105 50 L CA 0.760 55.409 54.840 -0.319 0.000 0.775 50 L CB -0.805 41.005 42.059 -0.414 0.000 0.913 50 L HN 0.004 nan 8.230 nan 0.000 0.440 51 A N 0.521 123.431 122.820 0.150 0.000 2.260 51 A HA 0.268 4.614 4.320 0.044 0.000 0.308 51 A C 1.135 178.927 177.584 0.346 0.000 1.254 51 A CA -0.636 51.581 52.037 0.300 0.000 0.874 51 A CB 0.521 19.823 19.000 0.503 0.000 1.153 51 A HN 0.321 nan 8.150 nan 0.000 0.527 52 K N 1.351 121.886 120.400 0.226 0.000 2.305 52 K HA 0.073 4.420 4.320 0.044 0.000 0.199 52 K C 0.463 177.167 176.600 0.173 0.000 1.047 52 K CA 1.228 57.617 56.287 0.171 0.000 0.976 52 K CB -0.110 32.419 32.500 0.048 0.000 0.765 52 K HN 0.727 nan 8.250 nan 0.000 0.474 53 S N -0.762 115.083 115.700 0.242 0.000 2.643 53 S HA 0.637 5.134 4.470 0.044 0.000 0.270 53 S C -1.895 172.888 174.600 0.304 0.000 1.166 53 S CA -1.071 57.140 58.200 0.018 0.000 0.815 53 S CB 0.712 63.844 63.200 -0.114 0.000 1.139 53 S HN 0.518 nan 8.310 nan 0.000 0.472 54 W N -0.459 120.867 121.300 0.043 0.000 3.153 54 W HA 0.750 5.436 4.660 0.044 0.000 0.316 54 W C -1.227 175.227 176.519 -0.108 0.000 1.255 54 W CA -0.353 56.927 57.345 -0.109 0.000 1.192 54 W CB 0.421 29.682 29.460 -0.332 0.000 1.400 54 W HN 1.104 nan 8.180 nan 0.000 0.568 55 T N -1.028 113.549 114.554 0.038 0.000 2.883 55 T HA 0.757 5.134 4.350 0.044 0.000 0.296 55 T C -1.239 173.298 174.700 -0.271 0.000 1.117 55 T CA -0.815 61.193 62.100 -0.153 0.000 1.006 55 T CB 2.023 70.770 68.868 -0.201 0.000 1.191 55 T HN 1.102 nan 8.240 nan 0.000 0.508 56 H N -1.108 117.638 119.070 -0.541 0.000 2.797 56 H HA 0.811 5.394 4.556 0.045 0.000 0.372 56 H C 0.435 175.484 175.328 -0.466 0.000 1.168 56 H CA -0.592 54.953 56.048 -0.838 0.000 1.163 56 H CB 1.034 29.706 29.762 -1.818 0.000 1.778 56 H HN 0.811 nan 8.280 nan 0.000 0.551 57 S N 1.080 116.638 115.700 -0.237 0.000 2.587 57 S HA -0.013 4.483 4.470 0.044 0.000 0.252 57 S C 0.795 175.361 174.600 -0.057 0.000 1.282 57 S CA 0.104 58.221 58.200 -0.139 0.000 0.977 57 S CB 0.370 63.518 63.200 -0.087 0.000 1.015 57 S HN 0.823 nan 8.310 nan 0.000 0.557 58 E N 0.977 121.150 120.200 -0.046 0.000 2.012 58 E HA -0.090 4.286 4.350 0.044 0.000 0.211 58 E C 0.357 176.969 176.600 0.021 0.000 1.029 58 E CA 1.648 58.033 56.400 -0.024 0.000 0.867 58 E CB -0.504 29.177 29.700 -0.032 0.000 0.790 58 E HN 0.825 nan 8.360 nan 0.000 0.482 59 D N -0.456 119.948 120.400 0.008 0.000 3.187 59 D HA -0.122 4.545 4.640 0.044 0.000 0.244 59 D C 0.026 176.326 176.300 -0.000 0.000 1.114 59 D CA 0.688 54.684 54.000 -0.007 0.000 0.920 59 D CB -1.219 39.569 40.800 -0.019 0.000 0.970 59 D HN 0.372 nan 8.370 nan 0.000 0.418 60 G N 2.245 111.039 108.800 -0.010 0.000 3.397 60 G HA2 0.043 4.030 3.960 0.044 0.000 0.248 60 G HA3 0.043 4.030 3.960 0.044 0.000 0.248 60 G C 1.237 176.182 174.900 0.074 0.000 1.284 60 G CA 0.112 45.160 45.100 -0.086 0.000 1.570 60 G HN 0.448 nan 8.290 nan 0.000 0.587 61 K N -0.708 119.715 120.400 0.038 0.000 2.335 61 K HA 0.090 4.437 4.320 0.044 0.000 0.195 61 K C 0.432 177.094 176.600 0.102 0.000 1.058 61 K CA 0.520 56.851 56.287 0.074 0.000 0.988 61 K CB 0.699 33.214 32.500 0.026 0.000 0.880 61 K HN 0.123 nan 8.250 nan 0.000 0.513 62 T N 0.992 115.569 114.554 0.039 0.000 2.758 62 T HA 0.324 4.700 4.350 0.044 0.000 0.285 62 T C -1.369 173.342 174.700 0.019 0.000 0.981 62 T CA -0.506 61.628 62.100 0.057 0.000 0.965 62 T CB 0.600 69.469 68.868 0.002 0.000 0.927 62 T HN 0.057 nan 8.240 nan 0.000 0.448 63 W N 1.774 123.053 121.300 -0.035 0.000 2.702 63 W HA 0.535 5.222 4.660 0.044 0.000 0.331 63 W C -0.151 176.369 176.519 0.001 0.000 1.049 63 W CA -0.635 56.708 57.345 -0.004 0.000 1.230 63 W CB 1.570 31.064 29.460 0.056 0.000 1.408 63 W HN 0.378 nan 8.180 nan 0.000 0.492 64 T N 3.697 118.310 114.554 0.098 0.000 2.847 64 T HA 0.486 4.862 4.350 0.044 0.000 0.291 64 T C -1.053 173.667 174.700 0.035 0.000 0.998 64 T CA -0.549 61.616 62.100 0.108 0.000 0.967 64 T CB 0.259 69.162 68.868 0.060 0.000 0.954 64 T HN -0.013 nan 8.240 nan 0.000 0.441 65 F N 1.708 121.824 119.950 0.276 0.000 2.408 65 F HA 0.422 4.975 4.527 0.044 0.000 0.344 65 F C 1.158 177.074 175.800 0.194 0.000 1.112 65 F CA -0.792 57.390 58.000 0.304 0.000 1.096 65 F CB 1.341 40.501 39.000 0.266 0.000 1.129 65 F HN 0.314 nan 8.300 nan 0.000 0.486 66 T N 5.303 120.060 114.554 0.337 0.000 2.733 66 T HA 0.478 4.855 4.350 0.044 0.000 0.294 66 T C 0.003 174.824 174.700 0.202 0.000 0.956 66 T CA -0.519 61.700 62.100 0.198 0.000 0.987 66 T CB 0.188 69.124 68.868 0.113 0.000 0.920 66 T HN 0.282 nan 8.240 nan 0.000 0.470 67 L N 3.106 124.406 121.223 0.129 0.000 2.379 67 L HA 0.509 4.875 4.340 0.044 0.000 0.269 67 L C 1.132 178.010 176.870 0.013 0.000 1.084 67 L CA -1.225 53.669 54.840 0.090 0.000 0.802 67 L CB 0.727 42.811 42.059 0.042 0.000 1.175 67 L HN 0.438 nan 8.230 nan 0.000 0.448 68 R N 1.149 121.620 120.500 -0.049 0.000 2.758 68 R HA -0.050 4.317 4.340 0.044 0.000 0.263 68 R C 0.004 176.247 176.300 -0.096 0.000 1.010 68 R CA 0.142 56.158 56.100 -0.139 0.000 1.114 68 R CB 0.280 30.363 30.300 -0.360 0.000 0.985 68 R HN 0.693 nan 8.270 nan 0.000 0.439 69 D N -0.077 120.267 120.400 -0.093 0.000 2.431 69 D HA -0.051 4.615 4.640 0.044 0.000 0.213 69 D C 0.178 176.438 176.300 -0.067 0.000 1.130 69 D CA -0.046 53.913 54.000 -0.068 0.000 0.834 69 D CB 0.249 41.020 40.800 -0.048 0.000 0.985 69 D HN 0.564 nan 8.370 nan 0.000 0.504 70 D N -0.159 120.182 120.400 -0.099 0.000 2.469 70 D HA 0.052 4.719 4.640 0.044 0.000 0.215 70 D C 0.010 176.260 176.300 -0.083 0.000 1.154 70 D CA -0.351 53.604 54.000 -0.074 0.000 0.832 70 D CB 0.097 40.861 40.800 -0.060 0.000 1.008 70 D HN -0.006 nan 8.370 nan 0.000 0.506 71 V N 0.925 120.754 119.914 -0.141 0.000 2.465 71 V HA 0.291 4.437 4.120 0.044 0.000 0.279 71 V C 0.350 176.408 176.094 -0.061 0.000 1.045 71 V CA -0.462 61.730 62.300 -0.180 0.000 0.938 71 V CB 1.413 32.951 31.823 -0.474 0.000 0.986 71 V HN -0.029 nan 8.190 nan 0.000 0.467 72 K N 3.652 124.043 120.400 -0.015 0.000 2.259 72 K HA 0.571 4.917 4.320 0.044 0.000 0.249 72 K C -0.782 175.833 176.600 0.025 0.000 0.942 72 K CA -0.629 55.683 56.287 0.042 0.000 0.816 72 K CB 2.010 34.567 32.500 0.095 0.000 1.155 72 K HN 0.385 nan 8.250 nan 0.000 0.428 73 F N 0.744 120.793 119.950 0.166 0.000 2.539 73 F HA -0.125 4.428 4.527 0.044 0.000 0.340 73 F C 2.116 177.993 175.800 0.128 0.000 1.185 73 F CA 0.428 58.528 58.000 0.166 0.000 1.333 73 F CB 0.620 39.719 39.000 0.165 0.000 1.152 73 F HN 0.660 nan 8.300 nan 0.000 0.602 74 S N 0.368 116.263 115.700 0.324 0.000 2.442 74 S HA -0.232 4.265 4.470 0.044 0.000 0.236 74 S C 1.250 175.945 174.600 0.159 0.000 1.007 74 S CA 1.218 59.535 58.200 0.195 0.000 0.965 74 S CB -0.703 62.587 63.200 0.150 0.000 0.773 74 S HN 0.771 nan 8.310 nan 0.000 0.504 75 N N 0.986 119.795 118.700 0.181 0.000 2.322 75 N HA 0.245 5.012 4.740 0.044 0.000 0.194 75 N C 1.247 176.828 175.510 0.118 0.000 1.126 75 N CA 0.648 53.770 53.050 0.120 0.000 0.845 75 N CB -0.372 38.166 38.487 0.085 0.000 0.976 75 N HN 0.599 nan 8.380 nan 0.000 0.475 76 G N -0.368 108.524 108.800 0.153 0.000 2.217 76 G HA2 -0.296 3.691 3.960 0.044 0.000 0.246 76 G HA3 -0.296 3.691 3.960 0.044 0.000 0.246 76 G C -0.286 174.703 174.900 0.148 0.000 0.990 76 G CA 0.130 45.306 45.100 0.128 0.000 0.627 76 G HN 0.502 nan 8.290 nan 0.000 0.522 77 E N 2.405 122.722 120.200 0.195 0.000 2.398 77 E HA 0.354 4.731 4.350 0.044 0.000 0.263 77 E C -2.067 174.736 176.600 0.337 0.000 1.046 77 E CA -1.205 55.324 56.400 0.215 0.000 0.908 77 E CB 0.918 30.709 29.700 0.152 0.000 0.963 77 E HN 0.274 nan 8.360 nan 0.000 0.431 78 P HA 0.001 nan 4.420 nan 0.000 0.279 78 P C -0.996 176.485 177.300 0.302 0.000 1.239 78 P CA -0.118 63.101 63.100 0.198 0.000 0.789 78 P CB 0.407 32.160 31.700 0.088 0.000 0.933 79 F N 4.084 123.986 119.950 -0.079 0.000 2.420 79 F HA 0.354 4.907 4.527 0.044 0.000 0.352 79 F C -0.133 175.598 175.800 -0.115 0.000 1.108 79 F CA 0.295 58.169 58.000 -0.210 0.000 1.162 79 F CB 0.432 39.064 39.000 -0.615 0.000 1.118 79 F HN 0.323 nan 8.300 nan 0.000 0.510 80 D N 3.681 123.603 120.400 -0.797 0.000 2.752 80 D HA 0.417 5.083 4.640 0.044 0.000 0.313 80 D C 0.216 176.112 176.300 -0.674 0.000 1.225 80 D CA -0.231 53.401 54.000 -0.614 0.000 0.976 80 D CB 0.775 41.429 40.800 -0.243 0.000 1.443 80 D HN 0.488 nan 8.370 nan 0.000 0.515 81 A N -0.417 122.190 122.820 -0.356 0.000 1.933 81 A HA -0.170 4.177 4.320 0.044 0.000 0.218 81 A C 1.885 179.388 177.584 -0.135 0.000 1.175 81 A CA 2.145 54.047 52.037 -0.224 0.000 0.628 81 A CB -0.994 17.950 19.000 -0.093 0.000 0.814 81 A HN 0.717 nan 8.150 nan 0.000 0.444 82 E N 0.026 120.161 120.200 -0.108 0.000 2.051 82 E HA -0.127 4.250 4.350 0.044 0.000 0.192 82 E C 2.128 178.725 176.600 -0.005 0.000 0.991 82 E CA 1.169 57.549 56.400 -0.034 0.000 0.799 82 E CB -0.313 29.369 29.700 -0.029 0.000 0.748 82 E HN 0.509 nan 8.360 nan 0.000 0.449 83 A N 1.225 124.014 122.820 -0.052 0.000 1.908 83 A HA -0.162 4.184 4.320 0.044 0.000 0.218 83 A C 2.425 180.111 177.584 0.170 0.000 1.181 83 A CA 2.102 54.174 52.037 0.059 0.000 0.627 83 A CB -0.942 18.168 19.000 0.183 0.000 0.818 83 A HN 0.451 nan 8.150 nan 0.000 0.445 84 A N -0.258 122.546 122.820 -0.026 0.000 1.873 84 A HA 0.183 4.529 4.320 0.044 0.000 0.215 84 A C 2.530 180.420 177.584 0.509 0.000 1.186 84 A CA 2.097 54.234 52.037 0.166 0.000 0.616 84 A CB -1.083 17.825 19.000 -0.153 0.000 0.823 84 A HN 1.108 nan 8.150 nan 0.000 0.442 85 A N -0.441 122.565 122.820 0.311 0.000 1.908 85 A HA -0.172 4.175 4.320 0.044 0.000 0.218 85 A C 1.933 179.735 177.584 0.364 0.000 1.181 85 A CA 1.811 54.046 52.037 0.330 0.000 0.627 85 A CB -0.444 18.651 19.000 0.158 0.000 0.818 85 A HN 0.446 nan 8.150 nan 0.000 0.445 86 E N 0.287 120.674 120.200 0.313 0.000 2.110 86 E HA -0.176 4.201 4.350 0.044 0.000 0.193 86 E C 1.779 178.698 176.600 0.532 0.000 0.988 86 E CA 1.439 58.056 56.400 0.363 0.000 0.804 86 E CB -0.560 29.275 29.700 0.225 0.000 0.745 86 E HN 0.731 nan 8.360 nan 0.000 0.458 87 N N -0.036 118.999 118.700 0.559 0.000 2.084 87 N HA -0.122 4.645 4.740 0.044 0.000 0.190 87 N C 1.668 177.211 175.510 0.054 0.000 1.030 87 N CA 1.083 54.388 53.050 0.424 0.000 0.849 87 N CB -0.344 38.461 38.487 0.530 0.000 1.012 87 N HN 0.066 nan 8.380 nan 0.000 0.423 88 F N 1.012 121.089 119.950 0.212 0.000 2.126 88 F HA -0.107 4.446 4.527 0.044 0.000 0.299 88 F C 2.528 178.367 175.800 0.064 0.000 1.096 88 F CA 1.110 59.188 58.000 0.131 0.000 1.255 88 F CB -0.279 38.809 39.000 0.147 0.000 0.997 88 F HN -0.001 nan 8.300 nan 0.000 0.479 89 R N 0.556 121.224 120.500 0.279 0.000 2.083 89 R HA -0.203 4.164 4.340 0.044 0.000 0.237 89 R C 2.351 178.692 176.300 0.068 0.000 1.137 89 R CA 1.519 57.721 56.100 0.171 0.000 0.951 89 R CB -0.598 29.815 30.300 0.189 0.000 0.851 89 R HN 0.275 nan 8.270 nan 0.000 0.434 90 A N 0.213 123.039 122.820 0.009 0.000 1.933 90 A HA -0.108 4.238 4.320 0.044 0.000 0.218 90 A C 2.286 179.736 177.584 -0.223 0.000 1.175 90 A CA 1.647 53.581 52.037 -0.172 0.000 0.628 90 A CB -0.511 18.208 19.000 -0.469 0.000 0.814 90 A HN 0.249 nan 8.150 nan 0.000 0.444 91 V N 0.009 119.699 119.914 -0.374 0.000 2.295 91 V HA -0.226 3.920 4.120 0.044 0.000 0.246 91 V C 2.411 178.432 176.094 -0.122 0.000 1.049 91 V CA 1.968 64.009 62.300 -0.432 0.000 1.024 91 V CB -0.702 30.681 31.823 -0.733 0.000 0.648 91 V HN 0.575 nan 8.190 nan 0.000 0.447 92 L N -0.250 120.964 121.223 -0.015 0.000 2.478 92 L HA -0.034 4.333 4.340 0.044 0.000 0.223 92 L C 1.876 178.784 176.870 0.063 0.000 1.140 92 L CA 0.565 55.449 54.840 0.073 0.000 0.842 92 L CB -0.588 41.543 42.059 0.121 0.000 0.953 92 L HN 0.301 nan 8.230 nan 0.000 0.452 93 D N 0.115 120.536 120.400 0.036 0.000 2.310 93 D HA -0.139 4.528 4.640 0.044 0.000 0.212 93 D C 1.182 177.499 176.300 0.029 0.000 0.965 93 D CA 0.976 54.993 54.000 0.029 0.000 0.879 93 D CB -0.087 40.721 40.800 0.013 0.000 0.921 93 D HN 0.166 nan 8.370 nan 0.000 0.510 94 N N 0.126 118.858 118.700 0.054 0.000 2.401 94 N HA 0.074 4.840 4.740 0.044 0.000 0.264 94 N C 1.104 176.660 175.510 0.075 0.000 1.238 94 N CA -0.197 52.878 53.050 0.041 0.000 0.889 94 N CB 0.119 38.623 38.487 0.029 0.000 1.196 94 N HN -0.086 nan 8.380 nan 0.000 0.511 95 R N -0.267 120.297 120.500 0.107 0.000 2.119 95 R HA -0.160 4.206 4.340 0.044 0.000 0.246 95 R C 1.228 177.563 176.300 0.058 0.000 1.146 95 R CA 1.557 57.735 56.100 0.130 0.000 0.962 95 R CB 0.205 30.548 30.300 0.072 0.000 0.863 95 R HN 0.305 nan 8.270 nan 0.000 0.442 96 Q N -0.064 119.737 119.800 0.002 0.000 2.170 96 Q HA -0.184 4.182 4.340 0.044 0.000 0.203 96 Q C 1.938 177.900 176.000 -0.063 0.000 0.976 96 Q CA 1.353 57.141 55.803 -0.024 0.000 0.858 96 Q CB -0.191 28.533 28.738 -0.023 0.000 0.907 96 Q HN 0.212 nan 8.270 nan 0.000 0.433 97 R N -0.066 120.342 120.500 -0.152 0.000 2.280 97 R HA -0.082 4.284 4.340 0.044 0.000 0.207 97 R C 0.883 177.045 176.300 -0.229 0.000 1.043 97 R CA 0.974 56.942 56.100 -0.220 0.000 1.006 97 R CB 0.093 30.221 30.300 -0.286 0.000 0.885 97 R HN 0.282 nan 8.270 nan 0.000 0.467 98 H N -1.227 117.884 119.070 0.069 0.000 2.505 98 H HA 0.320 4.902 4.556 0.044 0.000 0.286 98 H C 1.234 176.396 175.328 -0.276 0.000 1.072 98 H CA 0.449 56.455 56.048 -0.069 0.000 1.141 98 H CB 0.695 30.369 29.762 -0.145 0.000 1.550 98 H HN 0.275 nan 8.280 nan 0.000 0.547 99 A N 2.231 125.031 122.820 -0.033 0.000 1.948 99 A HA -0.178 4.168 4.320 0.044 0.000 0.220 99 A C 2.194 179.754 177.584 -0.041 0.000 1.177 99 A CA 1.378 53.394 52.037 -0.035 0.000 0.636 99 A CB -1.070 17.935 19.000 0.008 0.000 0.815 99 A HN 0.725 nan 8.150 nan 0.000 0.449 100 W N -1.066 120.229 121.300 -0.008 0.000 2.341 100 W HA 0.034 4.720 4.660 0.043 0.000 0.283 100 W C 0.253 176.840 176.519 0.113 0.000 1.215 100 W CA 0.542 57.900 57.345 0.022 0.000 1.211 100 W CB -0.820 28.603 29.460 -0.062 0.000 1.131 100 W HN 0.275 nan 8.180 nan 0.000 0.552 101 L N 2.640 123.300 121.223 -0.937 0.000 2.277 101 L HA 0.211 4.578 4.340 0.044 0.000 0.284 101 L C 1.333 177.992 176.870 -0.351 0.000 1.028 101 L CA -0.210 54.102 54.840 -0.880 0.000 0.835 101 L CB 1.272 42.409 42.059 -1.537 0.000 1.215 101 L HN -0.184 nan 8.230 nan 0.000 0.425 102 E N 3.354 123.468 120.200 -0.142 0.000 2.204 102 E HA -0.214 4.163 4.350 0.044 0.000 0.195 102 E C 1.610 177.944 176.600 -0.444 0.000 0.990 102 E CA 1.297 57.576 56.400 -0.202 0.000 0.821 102 E CB -0.115 29.552 29.700 -0.055 0.000 0.750 102 E HN 0.678 nan 8.360 nan 0.000 0.477 103 L N 0.268 121.246 121.223 -0.408 0.000 2.081 103 L HA -0.110 4.256 4.340 0.044 0.000 0.212 103 L C 2.090 178.879 176.870 -0.135 0.000 1.080 103 L CA 2.231 56.867 54.840 -0.338 0.000 0.754 103 L CB -1.015 41.019 42.059 -0.043 0.000 0.893 103 L HN 0.178 nan 8.230 nan 0.000 0.433 104 A N -0.895 121.916 122.820 -0.014 0.000 2.067 104 A HA -0.139 4.208 4.320 0.044 0.000 0.219 104 A C 1.862 179.441 177.584 -0.009 0.000 1.158 104 A CA 1.542 53.626 52.037 0.078 0.000 0.661 104 A CB -0.605 18.412 19.000 0.027 0.000 0.801 104 A HN 0.635 nan 8.150 nan 0.000 0.452 105 N N -0.710 117.935 118.700 -0.092 0.000 2.353 105 N HA -0.010 4.756 4.740 0.044 0.000 0.185 105 N C 1.296 176.743 175.510 -0.105 0.000 1.098 105 N CA 0.434 53.435 53.050 -0.081 0.000 0.872 105 N CB 0.122 38.561 38.487 -0.080 0.000 0.970 105 N HN 0.475 nan 8.380 nan 0.000 0.467 106 Q N 0.320 120.017 119.800 -0.170 0.000 2.349 106 Q HA 0.249 4.616 4.340 0.044 0.000 0.209 106 Q C 0.592 176.510 176.000 -0.138 0.000 0.920 106 Q CA 0.046 55.735 55.803 -0.190 0.000 0.901 106 Q CB 0.908 29.431 28.738 -0.358 0.000 1.021 106 Q HN 0.339 nan 8.270 nan 0.000 0.519 107 I N 1.694 122.195 120.570 -0.116 0.000 2.517 107 I HA -0.067 4.129 4.170 0.044 0.000 0.285 107 I C 1.258 177.344 176.117 -0.050 0.000 1.106 107 I CA -0.145 61.097 61.300 -0.096 0.000 1.402 107 I CB 0.955 38.907 38.000 -0.079 0.000 1.399 107 I HN -0.164 nan 8.210 nan 0.000 0.535 108 V N 4.330 124.211 119.914 -0.054 0.000 2.685 108 V HA 0.055 4.201 4.120 0.044 0.000 0.244 108 V C 0.229 176.313 176.094 -0.016 0.000 1.054 108 V CA 0.986 63.269 62.300 -0.027 0.000 1.076 108 V CB -0.191 31.616 31.823 -0.026 0.000 0.725 108 V HN 0.891 nan 8.190 nan 0.000 0.467 109 D N -1.658 118.725 120.400 -0.029 0.000 2.769 109 D HA 0.472 5.139 4.640 0.044 0.000 0.219 109 D C -1.599 174.674 176.300 -0.045 0.000 1.245 109 D CA -0.174 53.816 54.000 -0.017 0.000 0.801 109 D CB 2.364 43.160 40.800 -0.007 0.000 1.598 109 D HN -0.131 nan 8.370 nan 0.000 0.485 110 V N 3.207 123.103 119.914 -0.030 0.000 2.525 110 V HA 0.554 4.700 4.120 0.044 0.000 0.299 110 V C -0.574 175.523 176.094 0.004 0.000 1.034 110 V CA -0.696 61.564 62.300 -0.066 0.000 0.863 110 V CB 1.760 33.486 31.823 -0.161 0.000 0.999 110 V HN 0.477 nan 8.190 nan 0.000 0.423 111 K N 2.803 123.209 120.400 0.010 0.000 2.427 111 K HA 0.796 5.142 4.320 0.044 0.000 0.252 111 K C -0.516 176.104 176.600 0.034 0.000 0.931 111 K CA -0.634 55.670 56.287 0.029 0.000 0.793 111 K CB 2.694 35.209 32.500 0.024 0.000 1.211 111 K HN 0.776 nan 8.250 nan 0.000 0.426 112 A N 4.156 126.994 122.820 0.031 0.000 2.350 112 A HA 0.216 4.562 4.320 0.044 0.000 0.293 112 A C 0.879 178.473 177.584 0.016 0.000 1.231 112 A CA -0.347 51.701 52.037 0.019 0.000 0.883 112 A CB -0.268 18.734 19.000 0.003 0.000 1.133 112 A HN 0.831 nan 8.150 nan 0.000 0.533 113 L N 2.042 123.278 121.223 0.022 0.000 2.240 113 L HA 0.044 4.411 4.340 0.044 0.000 0.211 113 L C 1.274 178.148 176.870 0.007 0.000 1.106 113 L CA 1.203 56.053 54.840 0.017 0.000 0.793 113 L CB -0.433 41.641 42.059 0.025 0.000 0.927 113 L HN 0.894 nan 8.230 nan 0.000 0.446 114 S N -2.627 113.074 115.700 0.002 0.000 2.724 114 S HA 0.248 4.745 4.470 0.044 0.000 0.278 114 S C 0.268 174.854 174.600 -0.024 0.000 1.190 114 S CA -0.876 57.319 58.200 -0.008 0.000 0.860 114 S CB 1.532 64.728 63.200 -0.006 0.000 1.206 114 S HN -0.117 nan 8.310 nan 0.000 0.507 115 K N 0.539 120.919 120.400 -0.033 0.000 2.211 115 K HA -0.049 4.298 4.320 0.044 0.000 0.204 115 K C 1.495 178.051 176.600 -0.075 0.000 1.047 115 K CA 1.909 58.161 56.287 -0.058 0.000 0.935 115 K CB -0.424 32.047 32.500 -0.049 0.000 0.728 115 K HN 0.813 nan 8.250 nan 0.000 0.452 116 T N -2.569 111.961 114.554 -0.041 0.000 3.003 116 T HA 0.143 4.520 4.350 0.044 0.000 0.261 116 T C 0.180 174.891 174.700 0.018 0.000 1.003 116 T CA -0.438 61.646 62.100 -0.026 0.000 0.917 116 T CB 0.466 69.325 68.868 -0.014 0.000 1.084 116 T HN -0.158 nan 8.240 nan 0.000 0.522 117 E N 1.581 121.796 120.200 0.024 0.000 2.113 117 E HA 0.524 4.900 4.350 0.044 0.000 0.273 117 E C -1.473 175.173 176.600 0.077 0.000 0.924 117 E CA -0.628 55.811 56.400 0.065 0.000 0.764 117 E CB 2.373 32.102 29.700 0.048 0.000 1.104 117 E HN 0.263 nan 8.360 nan 0.000 0.406 118 L N 2.927 124.238 121.223 0.148 0.000 2.325 118 L HA 0.302 4.668 4.340 0.044 0.000 0.281 118 L C -0.634 176.376 176.870 0.232 0.000 1.004 118 L CA -0.335 54.597 54.840 0.153 0.000 0.823 118 L CB 1.673 43.817 42.059 0.141 0.000 1.236 118 L HN 0.397 nan 8.230 nan 0.000 0.415 119 Q N 4.834 124.720 119.800 0.143 0.000 2.307 119 Q HA 0.631 4.998 4.340 0.044 0.000 0.262 119 Q C -1.507 174.550 176.000 0.095 0.000 0.961 119 Q CA -0.430 55.462 55.803 0.148 0.000 0.882 119 Q CB 1.353 30.142 28.738 0.086 0.000 1.264 119 Q HN 0.747 nan 8.270 nan 0.000 0.446 120 I N 3.247 123.910 120.570 0.155 0.000 2.389 120 I HA 0.343 4.539 4.170 0.044 0.000 0.288 120 I C -0.556 175.578 176.117 0.028 0.000 0.999 120 I CA -0.613 60.702 61.300 0.026 0.000 1.129 120 I CB 2.185 40.194 38.000 0.015 0.000 1.288 120 I HN 0.533 nan 8.210 nan 0.000 0.444 121 T N 6.945 121.479 114.554 -0.033 0.000 2.824 121 T HA 0.643 5.020 4.350 0.044 0.000 0.280 121 T C -0.150 174.500 174.700 -0.084 0.000 0.995 121 T CA -0.520 61.564 62.100 -0.027 0.000 1.009 121 T CB 1.315 70.177 68.868 -0.010 0.000 0.955 121 T HN 0.266 nan 8.240 nan 0.000 0.452 122 L N 2.263 123.436 121.223 -0.083 0.000 2.330 122 L HA 0.524 4.891 4.340 0.044 0.000 0.271 122 L C 1.696 178.536 176.870 -0.051 0.000 1.013 122 L CA -1.049 53.726 54.840 -0.109 0.000 0.816 122 L CB 1.382 43.343 42.059 -0.163 0.000 1.287 122 L HN 0.601 nan 8.230 nan 0.000 0.435 123 K N 0.651 121.019 120.400 -0.053 0.000 2.009 123 K HA -0.124 4.223 4.320 0.044 0.000 0.210 123 K C 0.731 177.330 176.600 -0.001 0.000 1.049 123 K CA 1.691 57.962 56.287 -0.026 0.000 0.929 123 K CB 0.162 32.641 32.500 -0.035 0.000 0.714 123 K HN 0.777 nan 8.250 nan 0.000 0.440 124 S N -2.004 113.705 115.700 0.016 0.000 2.704 124 S HA 0.612 5.108 4.470 0.044 0.000 0.296 124 S C -0.874 173.780 174.600 0.090 0.000 1.138 124 S CA -0.755 57.479 58.200 0.056 0.000 0.875 124 S CB 1.858 65.108 63.200 0.083 0.000 1.151 124 S HN 0.143 nan 8.310 nan 0.000 0.500 125 A N 1.419 124.305 122.820 0.110 0.000 2.906 125 A HA 0.364 4.710 4.320 0.044 0.000 0.289 125 A C -0.628 177.076 177.584 0.199 0.000 1.675 125 A CA -0.261 51.861 52.037 0.143 0.000 1.372 125 A CB -1.444 17.619 19.000 0.105 0.000 1.091 125 A HN 0.763 nan 8.150 nan 0.000 0.579 126 Y N 3.679 124.007 120.300 0.047 0.000 2.539 126 Y HA 0.253 4.829 4.550 0.044 0.000 0.352 126 Y C 1.022 176.969 175.900 0.078 0.000 1.004 126 Y CA -0.708 57.412 58.100 0.034 0.000 1.278 126 Y CB 0.066 38.502 38.460 -0.040 0.000 1.136 126 Y HN 0.728 nan 8.280 nan 0.000 0.528 127 Y N 6.816 126.927 120.300 -0.316 0.000 2.128 127 Y HA 0.023 4.599 4.550 0.043 0.000 0.284 127 Y C -1.254 174.473 175.900 -0.288 0.000 1.154 127 Y CA 0.604 58.579 58.100 -0.209 0.000 1.149 127 Y CB -1.847 36.525 38.460 -0.147 0.000 0.976 127 Y HN 0.421 nan 8.280 nan 0.000 0.505 128 P HA 0.030 nan 4.420 nan 0.000 0.255 128 P C 1.141 178.213 177.300 -0.381 0.000 1.427 128 P CA 0.201 62.684 63.100 -1.028 0.000 0.863 128 P CB -0.948 29.795 31.700 -1.596 0.000 1.444 129 F N 1.130 120.877 119.950 -0.339 0.000 2.043 129 F HA -0.290 4.263 4.527 0.043 0.000 0.297 129 F C 1.777 177.401 175.800 -0.293 0.000 1.118 129 F CA 1.628 59.493 58.000 -0.226 0.000 1.202 129 F CB -0.408 38.306 39.000 -0.477 0.000 0.965 129 F HN -0.199 nan 8.300 nan 0.000 0.482 130 L N -0.056 120.838 121.223 -0.548 0.000 2.046 130 L HA -0.243 4.123 4.340 0.044 0.000 0.208 130 L C 2.554 179.226 176.870 -0.329 0.000 1.077 130 L CA 1.485 55.970 54.840 -0.592 0.000 0.747 130 L CB -0.945 40.896 42.059 -0.364 0.000 0.896 130 L HN 0.295 nan 8.230 nan 0.000 0.432 131 Q N -0.143 119.544 119.800 -0.189 0.000 2.170 131 Q HA -0.222 4.144 4.340 0.044 0.000 0.203 131 Q C 2.029 177.960 176.000 -0.115 0.000 0.976 131 Q CA 1.452 57.191 55.803 -0.107 0.000 0.858 131 Q CB -0.026 28.654 28.738 -0.097 0.000 0.907 131 Q HN 0.567 nan 8.270 nan 0.000 0.433 132 E N 0.308 120.449 120.200 -0.098 0.000 2.158 132 E HA -0.082 4.294 4.350 0.044 0.000 0.191 132 E C 1.941 178.530 176.600 -0.019 0.000 0.982 132 E CA 0.403 56.807 56.400 0.007 0.000 0.823 132 E CB 0.073 29.858 29.700 0.143 0.000 0.766 132 E HN 0.337 nan 8.360 nan 0.000 0.468 133 L N 0.548 121.643 121.223 -0.214 0.000 2.201 133 L HA -0.111 4.255 4.340 0.044 0.000 0.212 133 L C 2.356 179.172 176.870 -0.089 0.000 1.105 133 L CA 0.709 55.422 54.840 -0.211 0.000 0.775 133 L CB -0.260 41.510 42.059 -0.482 0.000 0.913 133 L HN 0.119 nan 8.230 nan 0.000 0.440 134 A N -0.439 122.322 122.820 -0.097 0.000 2.169 134 A HA 0.140 4.486 4.320 0.044 0.000 0.212 134 A C 1.166 178.725 177.584 -0.042 0.000 1.153 134 A CA -0.046 51.962 52.037 -0.049 0.000 0.756 134 A CB -0.251 18.744 19.000 -0.009 0.000 0.813 134 A HN 0.217 nan 8.150 nan 0.000 0.471 135 L N -0.407 120.789 121.223 -0.046 0.000 2.483 135 L HA 0.069 4.435 4.340 0.044 0.000 0.275 135 L C -1.285 175.601 176.870 0.026 0.000 1.220 135 L CA -1.383 53.435 54.840 -0.037 0.000 0.833 135 L CB 0.177 42.245 42.059 0.015 0.000 1.102 135 L HN 0.056 nan 8.230 nan 0.000 0.490 136 P HA -0.145 nan 4.420 nan 0.000 0.216 136 P C -0.571 176.742 177.300 0.021 0.000 1.150 136 P CA 1.479 64.616 63.100 0.061 0.000 0.843 136 P CB 0.150 31.904 31.700 0.091 0.000 0.787 137 R N -3.072 117.451 120.500 0.038 0.000 2.692 137 R HA 0.370 4.736 4.340 0.044 0.000 0.269 137 R C -2.884 173.402 176.300 -0.025 0.000 1.030 137 R CA -1.599 54.461 56.100 -0.067 0.000 0.882 137 R CB 0.238 30.462 30.300 -0.127 0.000 1.250 137 R HN -0.231 nan 8.270 nan 0.000 0.465 138 P HA 0.199 nan 4.420 nan 0.000 0.267 138 P C -0.385 176.483 177.300 -0.720 0.000 1.289 138 P CA 0.037 62.783 63.100 -0.591 0.000 0.866 138 P CB 0.204 31.360 31.700 -0.906 0.000 1.309 139 F N 1.190 120.905 119.950 -0.391 0.000 2.871 139 F HA 0.295 4.848 4.527 0.043 0.000 0.317 139 F C 1.276 176.577 175.800 -0.831 0.000 1.193 139 F CA -0.399 57.210 58.000 -0.651 0.000 1.311 139 F CB 0.082 38.790 39.000 -0.486 0.000 1.380 139 F HN -0.300 nan 8.300 nan 0.000 0.557 140 R N -0.349 119.765 120.500 -0.643 0.000 2.939 140 R HA 0.634 5.001 4.340 0.044 0.000 0.254 140 R C -1.425 174.453 176.300 -0.703 0.000 1.123 140 R CA -1.037 54.648 56.100 -0.690 0.000 1.020 140 R CB 1.773 31.985 30.300 -0.147 0.000 1.206 140 R HN -0.003 nan 8.270 nan 0.000 0.491 141 F N 1.145 121.225 119.950 0.217 0.000 2.427 141 F HA 0.474 5.028 4.527 0.044 0.000 0.348 141 F C 0.180 176.308 175.800 0.547 0.000 1.125 141 F CA -0.692 57.541 58.000 0.388 0.000 0.989 141 F CB 1.296 40.599 39.000 0.504 0.000 1.165 141 F HN 0.212 nan 8.300 nan 0.000 0.442 142 I N 2.690 123.536 120.570 0.459 0.000 2.498 142 I HA 0.705 4.901 4.170 0.044 0.000 0.301 142 I C 0.081 176.215 176.117 0.029 0.000 0.984 142 I CA -0.819 60.691 61.300 0.350 0.000 1.204 142 I CB 1.306 39.334 38.000 0.047 0.000 1.362 142 I HN 0.727 nan 8.210 nan 0.000 0.471 143 A N 8.068 130.501 122.820 -0.646 0.000 2.561 143 A HA 0.185 4.532 4.320 0.044 0.000 0.251 143 A C -1.921 175.314 177.584 -0.581 0.000 1.062 143 A CA -0.672 50.595 52.037 -1.283 0.000 0.761 143 A CB -0.501 17.925 19.000 -0.956 0.000 0.986 143 A HN 0.675 nan 8.150 nan 0.000 0.510 144 P HA -0.157 nan 4.420 nan 0.000 0.222 144 P C 1.630 178.491 177.300 -0.731 0.000 1.147 144 P CA 1.663 64.114 63.100 -1.082 0.000 0.790 144 P CB 0.068 31.273 31.700 -0.826 0.000 0.780 145 S N -1.115 114.342 115.700 -0.405 0.000 2.465 145 S HA -0.170 4.326 4.470 0.044 0.000 0.241 145 S C 1.607 176.118 174.600 -0.148 0.000 1.000 145 S CA 0.946 59.004 58.200 -0.235 0.000 0.964 145 S CB -0.875 62.228 63.200 -0.162 0.000 0.763 145 S HN 0.145 nan 8.310 nan 0.000 0.512 146 Q N 0.216 119.949 119.800 -0.112 0.000 2.319 146 Q HA 0.383 4.749 4.340 0.044 0.000 0.202 146 Q C -0.006 176.094 176.000 0.167 0.000 0.896 146 Q CA -0.250 55.562 55.803 0.015 0.000 0.942 146 Q CB -0.248 28.500 28.738 0.015 0.000 1.083 146 Q HN 0.651 nan 8.270 nan 0.000 0.510 147 F N 1.640 121.536 119.950 -0.090 0.000 2.539 147 F HA 0.008 4.562 4.527 0.044 0.000 0.340 147 F C 0.999 176.740 175.800 -0.099 0.000 1.185 147 F CA -0.014 57.940 58.000 -0.077 0.000 1.333 147 F CB 0.589 39.553 39.000 -0.060 0.000 1.152 147 F HN -0.295 nan 8.300 nan 0.000 0.602 148 K N 1.604 122.058 120.400 0.090 0.000 2.265 148 K HA 0.114 4.461 4.320 0.044 0.000 0.267 148 K C -0.189 176.423 176.600 0.020 0.000 0.994 148 K CA -0.711 55.588 56.287 0.020 0.000 0.860 148 K CB 1.088 33.588 32.500 -0.000 0.000 1.099 148 K HN 0.559 nan 8.250 nan 0.000 0.448 149 N N 3.001 121.690 118.700 -0.018 0.000 2.716 149 N HA -0.253 4.513 4.740 0.044 0.000 0.250 149 N C -0.716 174.902 175.510 0.179 0.000 1.033 149 N CA 1.063 54.144 53.050 0.052 0.000 0.727 149 N CB -1.289 37.252 38.487 0.090 0.000 0.950 149 N HN 0.908 nan 8.380 nan 0.000 0.541 150 H N -3.064 116.120 119.070 0.190 0.000 2.958 150 H HA -0.188 4.394 4.556 0.044 0.000 0.274 150 H C -0.338 175.159 175.328 0.283 0.000 1.184 150 H CA 1.518 57.753 56.048 0.313 0.000 1.143 150 H CB -1.159 28.716 29.762 0.189 0.000 1.297 150 H HN 0.529 nan 8.280 nan 0.000 0.356 151 E N -0.252 120.031 120.200 0.139 0.000 2.410 151 E HA 0.383 4.760 4.350 0.044 0.000 0.269 151 E C 1.219 177.585 176.600 -0.391 0.000 0.937 151 E CA 0.151 56.462 56.400 -0.147 0.000 0.793 151 E CB 1.492 31.164 29.700 -0.047 0.000 1.314 151 E HN 0.227 nan 8.360 nan 0.000 0.447 152 T N -3.470 110.824 114.554 -0.433 0.000 2.975 152 T HA 0.051 4.427 4.350 0.044 0.000 0.257 152 T C 1.626 176.233 174.700 -0.155 0.000 1.003 152 T CA 0.057 61.969 62.100 -0.312 0.000 0.932 152 T CB -0.100 68.579 68.868 -0.315 0.000 1.087 152 T HN 0.480 nan 8.240 nan 0.000 0.512 153 M N 0.917 120.449 119.600 -0.114 0.000 2.374 153 M HA 0.208 4.715 4.480 0.044 0.000 0.264 153 M C 0.747 177.014 176.300 -0.056 0.000 1.067 153 M CA 1.213 56.472 55.300 -0.067 0.000 1.103 153 M CB -0.625 31.948 32.600 -0.044 0.000 1.402 153 M HN -0.037 nan 8.290 nan 0.000 0.444 154 N N 1.490 120.157 118.700 -0.055 0.000 2.235 154 N HA 0.342 5.108 4.740 0.044 0.000 0.209 154 N C 0.444 175.928 175.510 -0.042 0.000 1.122 154 N CA 0.902 53.929 53.050 -0.038 0.000 0.845 154 N CB 1.103 39.576 38.487 -0.023 0.000 1.004 154 N HN 0.627 nan 8.380 nan 0.000 0.499 155 G N 0.960 109.722 108.800 -0.062 0.000 2.479 155 G HA2 -0.019 3.967 3.960 0.044 0.000 0.686 155 G HA3 -0.019 3.967 3.960 0.044 0.000 0.686 155 G C -0.959 173.902 174.900 -0.066 0.000 1.295 155 G CA -0.650 44.414 45.100 -0.061 0.000 0.922 155 G HN 0.186 nan 8.290 nan 0.000 0.582 156 I N -2.723 117.815 120.570 -0.053 0.000 3.206 156 I HA 0.814 5.011 4.170 0.044 0.000 0.313 156 I C 0.700 176.812 176.117 -0.008 0.000 1.103 156 I CA -1.403 59.880 61.300 -0.028 0.000 0.985 156 I CB 1.813 39.788 38.000 -0.042 0.000 1.240 156 I HN 0.667 nan 8.210 nan 0.000 0.464 157 K N 1.466 121.873 120.400 0.011 0.000 2.849 157 K HA 0.573 4.919 4.320 0.044 0.000 0.175 157 K C 0.385 176.990 176.600 0.007 0.000 1.113 157 K CA -0.017 56.273 56.287 0.004 0.000 1.286 157 K CB -0.251 32.251 32.500 0.003 0.000 1.776 157 K HN 0.728 nan 8.250 nan 0.000 0.472 158 A N 2.595 125.423 122.820 0.013 0.000 2.316 158 A HA 0.277 4.623 4.320 0.044 0.000 0.284 158 A C -2.297 175.319 177.584 0.052 0.000 1.115 158 A CA -1.376 50.672 52.037 0.018 0.000 0.812 158 A CB 0.019 19.027 19.000 0.013 0.000 1.064 158 A HN 0.247 nan 8.150 nan 0.000 0.489 159 P HA 0.167 nan 4.420 nan 0.000 0.231 159 P C -0.821 176.560 177.300 0.135 0.000 1.811 159 P CA 0.088 63.279 63.100 0.152 0.000 1.051 159 P CB -0.282 31.475 31.700 0.095 0.000 1.951 160 I N 1.889 122.572 120.570 0.189 0.000 2.291 160 I HA 0.351 4.548 4.170 0.044 0.000 0.290 160 I C 1.233 177.576 176.117 0.377 0.000 1.050 160 I CA -0.234 61.174 61.300 0.181 0.000 1.245 160 I CB 0.638 38.702 38.000 0.105 0.000 1.405 160 I HN 0.147 nan 8.210 nan 0.000 0.478 161 G N 3.776 112.736 108.800 0.266 0.000 2.887 161 G HA2 0.481 4.468 3.960 0.044 0.000 0.277 161 G HA3 0.481 4.468 3.960 0.044 0.000 0.277 161 G C 0.599 175.754 174.900 0.425 0.000 1.346 161 G CA -0.033 45.316 45.100 0.415 0.000 1.058 161 G HN 0.520 nan 8.290 nan 0.000 0.535 162 T N -2.798 111.930 114.554 0.290 0.000 3.069 162 T HA 0.354 4.730 4.350 0.044 0.000 0.252 162 T C 1.191 176.075 174.700 0.306 0.000 1.053 162 T CA 0.541 62.741 62.100 0.167 0.000 0.964 162 T CB 0.161 68.974 68.868 -0.091 0.000 1.005 162 T HN 0.724 nan 8.240 nan 0.000 0.532 163 G N 2.446 111.355 108.800 0.182 0.000 2.653 163 G HA2 0.437 4.423 3.960 0.044 0.000 0.265 163 G HA3 0.437 4.423 3.960 0.044 0.000 0.265 163 G C -1.343 173.331 174.900 -0.377 0.000 1.237 163 G CA -1.339 43.777 45.100 0.027 0.000 0.946 163 G HN 0.085 nan 8.290 nan 0.000 0.522 164 P HA 0.021 nan 4.420 nan 0.000 0.237 164 P C -0.573 176.087 177.300 -1.065 0.000 1.178 164 P CA 0.678 62.961 63.100 -1.361 0.000 0.766 164 P CB 0.217 30.973 31.700 -1.574 0.000 0.876 165 W N 0.163 121.357 121.300 -0.176 0.000 2.736 165 W HA 0.556 5.243 4.660 0.044 0.000 0.335 165 W C -0.179 176.370 176.519 0.051 0.000 1.059 165 W CA -0.840 56.486 57.345 -0.031 0.000 1.226 165 W CB 1.409 30.843 29.460 -0.042 0.000 1.416 165 W HN -0.354 nan 8.180 nan 0.000 0.505 166 I N 3.526 124.313 120.570 0.361 0.000 2.465 166 I HA 0.228 4.424 4.170 0.044 0.000 0.291 166 I C -0.556 175.650 176.117 0.149 0.000 1.014 166 I CA -1.301 60.118 61.300 0.200 0.000 1.093 166 I CB 1.466 39.528 38.000 0.103 0.000 1.267 166 I HN 0.144 nan 8.210 nan 0.000 0.431 167 L N 6.051 127.234 121.223 -0.065 0.000 2.477 167 L HA 0.057 4.423 4.340 0.044 0.000 0.272 167 L C 1.117 177.839 176.870 -0.247 0.000 1.157 167 L CA 0.923 55.474 54.840 -0.482 0.000 0.889 167 L CB 0.617 42.364 42.059 -0.520 0.000 1.158 167 L HN 0.752 nan 8.230 nan 0.000 0.473 168 Q N 3.672 123.327 119.800 -0.242 0.000 2.134 168 Q HA 0.080 4.446 4.340 0.044 0.000 0.195 168 Q C -0.545 175.400 176.000 -0.092 0.000 0.958 168 Q CA 1.085 56.825 55.803 -0.105 0.000 0.840 168 Q CB 0.438 29.144 28.738 -0.054 0.000 0.918 168 Q HN 0.856 nan 8.270 nan 0.000 0.467 169 E N -0.973 119.162 120.200 -0.108 0.000 2.388 169 E HA 0.492 4.868 4.350 0.044 0.000 0.280 169 E C -1.606 174.983 176.600 -0.018 0.000 1.019 169 E CA -0.857 55.523 56.400 -0.034 0.000 0.806 169 E CB 1.619 31.352 29.700 0.056 0.000 1.246 169 E HN -0.057 nan 8.360 nan 0.000 0.443 170 S N 0.669 116.356 115.700 -0.022 0.000 2.536 170 S HA 0.518 5.014 4.470 0.044 0.000 0.287 170 S C -1.024 173.499 174.600 -0.129 0.000 1.101 170 S CA -1.039 57.131 58.200 -0.050 0.000 0.950 170 S CB 1.427 64.574 63.200 -0.087 0.000 1.056 170 S HN 0.374 nan 8.310 nan 0.000 0.481 171 K N 2.167 122.372 120.400 -0.325 0.000 2.502 171 K HA 0.327 4.673 4.320 0.044 0.000 0.254 171 K C -0.851 175.570 176.600 -0.297 0.000 0.947 171 K CA -0.595 55.446 56.287 -0.411 0.000 0.834 171 K CB 1.791 33.809 32.500 -0.803 0.000 1.112 171 K HN 0.584 nan 8.250 nan 0.000 0.427 172 L N 3.727 124.853 121.223 -0.163 0.000 2.640 172 L HA -0.150 4.216 4.340 0.044 0.000 0.280 172 L C 0.635 177.450 176.870 -0.092 0.000 1.229 172 L CA 1.011 55.794 54.840 -0.095 0.000 0.919 172 L CB -0.185 41.837 42.059 -0.062 0.000 1.168 172 L HN 0.869 nan 8.230 nan 0.000 0.496 173 N N 1.848 120.520 118.700 -0.048 0.000 2.828 173 N HA -0.241 4.525 4.740 0.044 0.000 0.248 173 N C 0.473 175.965 175.510 -0.029 0.000 1.044 173 N CA 1.928 54.965 53.050 -0.020 0.000 0.851 173 N CB -0.383 38.094 38.487 -0.017 0.000 1.136 173 N HN 0.833 nan 8.380 nan 0.000 0.572 174 Q N -2.256 117.484 119.800 -0.099 0.000 2.618 174 Q HA 0.260 4.627 4.340 0.044 0.000 0.209 174 Q C -0.182 175.839 176.000 0.035 0.000 0.797 174 Q CA 0.740 56.481 55.803 -0.102 0.000 0.888 174 Q CB 0.894 29.440 28.738 -0.321 0.000 1.244 174 Q HN 0.534 nan 8.270 nan 0.000 0.626 175 Y N -1.909 118.442 120.300 0.086 0.000 2.774 175 Y HA 0.563 5.139 4.550 0.044 0.000 0.346 175 Y C -2.129 173.833 175.900 0.104 0.000 1.222 175 Y CA -1.490 56.682 58.100 0.120 0.000 1.088 175 Y CB 1.108 39.625 38.460 0.095 0.000 1.354 175 Y HN -0.216 nan 8.280 nan 0.000 0.455 176 D N 1.191 121.877 120.400 0.477 0.000 2.879 176 D HA 0.555 5.222 4.640 0.044 0.000 0.236 176 D C -1.418 175.074 176.300 0.319 0.000 1.171 176 D CA -0.478 53.703 54.000 0.300 0.000 0.868 176 D CB 3.218 44.117 40.800 0.164 0.000 1.598 176 D HN 0.479 nan 8.370 nan 0.000 0.497 177 V N 2.324 122.288 119.914 0.083 0.000 2.487 177 V HA 0.480 4.626 4.120 0.044 0.000 0.298 177 V C -0.670 175.340 176.094 -0.140 0.000 1.028 177 V CA -0.671 61.658 62.300 0.049 0.000 0.860 177 V CB 1.166 32.979 31.823 -0.016 0.000 0.991 177 V HN 0.359 nan 8.190 nan 0.000 0.427 178 F N 3.035 123.012 119.950 0.046 0.000 2.492 178 F HA 0.758 5.312 4.527 0.044 0.000 0.327 178 F C 0.112 175.953 175.800 0.068 0.000 1.079 178 F CA -0.773 57.249 58.000 0.038 0.000 0.967 178 F CB 2.094 41.076 39.000 -0.030 0.000 1.169 178 F HN 0.180 nan 8.300 nan 0.000 0.472 179 V N 2.325 122.439 119.914 0.334 0.000 2.823 179 V HA 0.449 4.596 4.120 0.044 0.000 0.312 179 V C -0.274 176.062 176.094 0.404 0.000 1.072 179 V CA -1.196 61.281 62.300 0.295 0.000 0.937 179 V CB 2.150 34.058 31.823 0.141 0.000 1.013 179 V HN 0.703 nan 8.190 nan 0.000 0.430 180 R N 2.964 123.652 120.500 0.314 0.000 2.585 180 R HA 0.030 4.396 4.340 0.044 0.000 0.275 180 R C 0.151 176.415 176.300 -0.059 0.000 1.018 180 R CA -0.100 55.986 56.100 -0.023 0.000 1.072 180 R CB 0.253 30.497 30.300 -0.094 0.000 0.953 180 R HN 0.740 nan 8.270 nan 0.000 0.419 181 N N 3.201 121.789 118.700 -0.185 0.000 2.399 181 N HA -0.043 4.723 4.740 0.044 0.000 0.259 181 N C -0.078 175.399 175.510 -0.055 0.000 1.160 181 N CA 0.120 53.120 53.050 -0.083 0.000 0.946 181 N CB 0.972 39.404 38.487 -0.092 0.000 1.156 181 N HN 0.560 nan 8.380 nan 0.000 0.489 182 E N 2.052 122.245 120.200 -0.011 0.000 2.482 182 E HA 0.006 4.383 4.350 0.044 0.000 0.196 182 E C -0.235 176.374 176.600 0.015 0.000 1.047 182 E CA 0.484 56.880 56.400 -0.005 0.000 0.869 182 E CB 0.144 29.846 29.700 0.003 0.000 0.836 182 E HN 0.574 nan 8.360 nan 0.000 0.520 183 N N 0.420 119.144 118.700 0.040 0.000 2.401 183 N HA -0.021 4.746 4.740 0.044 0.000 0.264 183 N C -0.396 175.167 175.510 0.089 0.000 1.238 183 N CA -0.233 52.849 53.050 0.053 0.000 0.889 183 N CB 0.263 38.786 38.487 0.060 0.000 1.196 183 N HN 0.079 nan 8.380 nan 0.000 0.511 184 Y N 2.187 122.433 120.300 -0.089 0.000 2.511 184 Y HA -0.053 4.523 4.550 0.044 0.000 0.332 184 Y C 1.685 177.502 175.900 -0.139 0.000 1.177 184 Y CA -0.766 57.243 58.100 -0.152 0.000 1.422 184 Y CB 0.437 38.720 38.460 -0.295 0.000 1.271 184 Y HN 0.235 nan 8.280 nan 0.000 0.550 185 W N 4.760 125.645 121.300 -0.692 0.000 2.392 185 W HA 0.093 4.780 4.660 0.044 0.000 0.279 185 W C 0.334 176.402 176.519 -0.751 0.000 1.225 185 W CA 0.729 57.698 57.345 -0.627 0.000 1.233 185 W CB -1.077 28.059 29.460 -0.539 0.000 1.122 185 W HN 0.656 nan 8.180 nan 0.000 0.561 186 G N 0.990 108.486 108.800 -2.173 0.000 2.695 186 G HA2 0.252 4.238 3.960 0.044 0.000 0.213 186 G HA3 0.252 4.238 3.960 0.044 0.000 0.213 186 G C -1.004 173.525 174.900 -0.618 0.000 1.406 186 G CA -0.882 43.302 45.100 -1.527 0.000 1.049 186 G HN 0.071 nan 8.290 nan 0.000 0.573 187 E N 0.466 120.493 120.200 -0.289 0.000 2.360 187 E HA 0.187 4.563 4.350 0.044 0.000 0.269 187 E C -0.285 176.308 176.600 -0.012 0.000 1.022 187 E CA 0.097 56.438 56.400 -0.098 0.000 0.887 187 E CB 0.848 30.515 29.700 -0.055 0.000 0.990 187 E HN 0.183 nan 8.360 nan 0.000 0.426 188 K N 4.298 124.672 120.400 -0.044 0.000 2.416 188 K HA 0.108 4.454 4.320 0.044 0.000 0.283 188 K C -2.235 174.304 176.600 -0.101 0.000 1.037 188 K CA -1.303 54.939 56.287 -0.075 0.000 0.995 188 K CB -0.004 32.461 32.500 -0.058 0.000 0.938 188 K HN 0.244 nan 8.250 nan 0.000 0.475 189 P HA -0.040 nan 4.420 nan 0.000 0.268 189 P C 0.005 177.290 177.300 -0.026 0.000 1.205 189 P CA 0.022 63.039 63.100 -0.138 0.000 0.771 189 P CB 1.023 32.480 31.700 -0.404 0.000 0.858 190 A N 4.139 126.987 122.820 0.047 0.000 1.930 190 A HA -0.039 4.308 4.320 0.044 0.000 0.217 190 A C 1.067 178.709 177.584 0.097 0.000 1.175 190 A CA 1.020 53.092 52.037 0.057 0.000 0.627 190 A CB -0.639 18.394 19.000 0.055 0.000 0.815 190 A HN 0.474 nan 8.150 nan 0.000 0.443 191 I N 0.228 120.910 120.570 0.187 0.000 2.529 191 I HA 0.109 4.305 4.170 0.044 0.000 0.284 191 I C 1.180 177.477 176.117 0.300 0.000 1.082 191 I CA 0.395 61.837 61.300 0.237 0.000 1.406 191 I CB 1.139 39.306 38.000 0.279 0.000 1.405 191 I HN 0.352 nan 8.210 nan 0.000 0.548 192 K N 4.883 125.403 120.400 0.200 0.000 2.335 192 K HA 0.131 4.477 4.320 0.044 0.000 0.195 192 K C 0.462 177.197 176.600 0.225 0.000 1.058 192 K CA 0.481 56.876 56.287 0.180 0.000 0.988 192 K CB 0.720 33.272 32.500 0.087 0.000 0.880 192 K HN 0.551 nan 8.250 nan 0.000 0.513 193 K N 0.962 121.450 120.400 0.146 0.000 2.525 193 K HA 0.359 4.705 4.320 0.044 0.000 0.254 193 K C -1.712 174.843 176.600 -0.075 0.000 0.934 193 K CA -0.607 55.719 56.287 0.065 0.000 0.802 193 K CB 1.470 33.984 32.500 0.023 0.000 1.295 193 K HN -0.002 nan 8.250 nan 0.000 0.433 194 I N 2.740 123.217 120.570 -0.154 0.000 2.447 194 I HA 0.250 4.447 4.170 0.044 0.000 0.287 194 I C -0.707 175.276 176.117 -0.222 0.000 1.023 194 I CA -0.733 60.340 61.300 -0.378 0.000 1.083 194 I CB 2.351 39.848 38.000 -0.838 0.000 1.245 194 I HN 0.476 nan 8.210 nan 0.000 0.434 195 T N 5.911 120.298 114.554 -0.279 0.000 2.758 195 T HA 0.513 4.889 4.350 0.044 0.000 0.285 195 T C -0.550 174.020 174.700 -0.217 0.000 0.981 195 T CA -0.293 61.733 62.100 -0.124 0.000 0.965 195 T CB 0.431 69.230 68.868 -0.114 0.000 0.927 195 T HN 0.101 nan 8.240 nan 0.000 0.448 196 F N 2.882 122.890 119.950 0.096 0.000 2.371 196 F HA 0.341 4.894 4.527 0.044 0.000 0.363 196 F C 1.067 176.991 175.800 0.207 0.000 1.122 196 F CA -0.919 57.176 58.000 0.158 0.000 1.129 196 F CB 0.371 39.512 39.000 0.235 0.000 1.173 196 F HN 0.466 nan 8.300 nan 0.000 0.489 197 N N 1.908 120.780 118.700 0.288 0.000 2.488 197 N HA 0.295 5.061 4.740 0.044 0.000 0.274 197 N C -0.955 174.724 175.510 0.282 0.000 1.111 197 N CA -0.568 52.641 53.050 0.265 0.000 0.974 197 N CB 1.400 39.987 38.487 0.167 0.000 1.089 197 N HN 0.222 nan 8.380 nan 0.000 0.465 198 V N 4.568 124.631 119.914 0.249 0.000 2.387 198 V HA 0.165 4.312 4.120 0.044 0.000 0.260 198 V C 0.187 176.365 176.094 0.140 0.000 1.054 198 V CA 0.199 62.623 62.300 0.206 0.000 0.967 198 V CB -0.599 31.318 31.823 0.156 0.000 1.036 198 V HN 0.562 nan 8.190 nan 0.000 0.481 199 I N 7.870 128.513 120.570 0.123 0.000 2.521 199 I HA 0.293 4.489 4.170 0.044 0.000 0.277 199 I C -1.673 174.460 176.117 0.026 0.000 1.054 199 I CA -1.519 59.825 61.300 0.073 0.000 1.117 199 I CB 2.395 40.442 38.000 0.079 0.000 1.217 199 I HN 0.381 nan 8.210 nan 0.000 0.469 200 P HA -0.078 nan 4.420 nan 0.000 0.221 200 P C 0.207 177.484 177.300 -0.039 0.000 1.150 200 P CA 0.994 64.081 63.100 -0.022 0.000 0.800 200 P CB 0.178 31.873 31.700 -0.008 0.000 0.787 201 D N -0.154 120.233 120.400 -0.021 0.000 2.225 201 D HA 0.129 4.795 4.640 0.044 0.000 0.248 201 D C -1.429 174.852 176.300 -0.032 0.000 1.096 201 D CA -2.558 51.427 54.000 -0.026 0.000 0.863 201 D CB 1.214 42.008 40.800 -0.010 0.000 1.156 201 D HN -0.152 nan 8.370 nan 0.000 0.450 202 P HA -0.183 nan 4.420 nan 0.000 0.215 202 P C 1.355 178.633 177.300 -0.037 0.000 1.153 202 P CA 1.416 64.481 63.100 -0.059 0.000 0.853 202 P CB -0.157 31.495 31.700 -0.081 0.000 0.788 203 T N -2.487 112.049 114.554 -0.030 0.000 2.867 203 T HA -0.096 4.280 4.350 0.044 0.000 0.268 203 T C 1.693 176.404 174.700 0.020 0.000 1.057 203 T CA 2.071 64.162 62.100 -0.014 0.000 1.136 203 T CB -1.390 67.467 68.868 -0.019 0.000 0.874 203 T HN 0.028 nan 8.240 nan 0.000 0.466 204 T N 1.669 116.234 114.554 0.020 0.000 2.788 204 T HA -0.014 4.362 4.350 0.044 0.000 0.268 204 T C 2.151 176.886 174.700 0.059 0.000 1.044 204 T CA 1.128 63.251 62.100 0.038 0.000 1.139 204 T CB -0.248 68.638 68.868 0.030 0.000 0.867 204 T HN 0.453 nan 8.240 nan 0.000 0.454 205 R N 1.045 121.575 120.500 0.050 0.000 2.083 205 R HA -0.009 4.357 4.340 0.044 0.000 0.237 205 R C 2.882 179.264 176.300 0.136 0.000 1.137 205 R CA 1.383 57.530 56.100 0.078 0.000 0.951 205 R CB -0.561 29.764 30.300 0.041 0.000 0.851 205 R HN 0.395 nan 8.270 nan 0.000 0.434 206 A N 0.737 123.633 122.820 0.126 0.000 1.902 206 A HA -0.118 4.228 4.320 0.044 0.000 0.217 206 A C 2.390 180.156 177.584 0.304 0.000 1.181 206 A CA 1.434 53.615 52.037 0.241 0.000 0.623 206 A CB -0.578 18.475 19.000 0.088 0.000 0.818 206 A HN 0.120 nan 8.150 nan 0.000 0.443 207 V N -0.069 119.953 119.914 0.180 0.000 2.332 207 V HA -0.273 3.873 4.120 0.044 0.000 0.248 207 V C 3.050 179.214 176.094 0.116 0.000 1.055 207 V CA 1.977 64.364 62.300 0.144 0.000 1.038 207 V CB -1.250 30.626 31.823 0.089 0.000 0.651 207 V HN 0.622 nan 8.190 nan 0.000 0.450 208 A N -0.710 122.177 122.820 0.112 0.000 1.933 208 A HA -0.242 4.104 4.320 0.044 0.000 0.218 208 A C 2.099 179.723 177.584 0.068 0.000 1.175 208 A CA 2.013 54.098 52.037 0.080 0.000 0.628 208 A CB -0.672 18.380 19.000 0.087 0.000 0.814 208 A HN 0.541 nan 8.150 nan 0.000 0.444 209 F N 0.849 120.794 119.950 -0.009 0.000 2.113 209 F HA -0.108 4.446 4.527 0.045 0.000 0.297 209 F C 2.195 177.881 175.800 -0.190 0.000 1.103 209 F CA 2.061 59.996 58.000 -0.109 0.000 1.248 209 F CB -0.287 38.634 39.000 -0.131 0.000 0.999 209 F HN 0.345 nan 8.300 nan 0.000 0.475 210 E N -0.626 119.539 120.200 -0.058 0.000 2.118 210 E HA -0.232 4.145 4.350 0.044 0.000 0.195 210 E C 2.049 178.570 176.600 -0.132 0.000 0.992 210 E CA 1.876 58.219 56.400 -0.095 0.000 0.804 210 E CB -0.399 29.391 29.700 0.149 0.000 0.741 210 E HN 0.547 nan 8.360 nan 0.000 0.458 211 T N -3.228 111.268 114.554 -0.096 0.000 3.085 211 T HA 0.153 4.530 4.350 0.044 0.000 0.263 211 T C 1.567 176.186 174.700 -0.135 0.000 1.127 211 T CA 0.596 62.649 62.100 -0.079 0.000 1.103 211 T CB 0.428 69.278 68.868 -0.030 0.000 0.921 211 T HN 0.307 nan 8.240 nan 0.000 0.510 212 G N 1.174 109.828 108.800 -0.244 0.000 2.175 212 G HA2 -0.238 3.748 3.960 0.044 0.000 0.244 212 G HA3 -0.238 3.748 3.960 0.044 0.000 0.244 212 G C 0.515 175.315 174.900 -0.166 0.000 0.982 212 G CA 0.283 45.229 45.100 -0.256 0.000 0.641 212 G HN 0.501 nan 8.290 nan 0.000 0.527 213 D N 0.228 120.561 120.400 -0.112 0.000 2.224 213 D HA 0.108 4.775 4.640 0.044 0.000 0.205 213 D C 1.683 177.962 176.300 -0.036 0.000 0.965 213 D CA 1.510 55.478 54.000 -0.053 0.000 0.852 213 D CB 0.129 40.920 40.800 -0.016 0.000 0.947 213 D HN 0.870 nan 8.370 nan 0.000 0.494 214 I N -3.028 117.524 120.570 -0.031 0.000 2.892 214 I HA 0.389 4.586 4.170 0.044 0.000 0.306 214 I C -0.238 175.898 176.117 0.032 0.000 1.078 214 I CA -0.808 60.506 61.300 0.023 0.000 1.032 214 I CB 2.454 40.511 38.000 0.096 0.000 1.229 214 I HN -0.433 nan 8.210 nan 0.000 0.435 215 D N 2.513 122.955 120.400 0.070 0.000 2.423 215 D HA 0.345 5.011 4.640 0.044 0.000 0.208 215 D C -0.073 176.371 176.300 0.241 0.000 1.068 215 D CA 0.664 54.727 54.000 0.105 0.000 0.860 215 D CB 1.749 42.569 40.800 0.033 0.000 0.992 215 D HN 0.328 nan 8.370 nan 0.000 0.504 216 L N 0.839 122.186 121.223 0.208 0.000 2.549 216 L HA 0.376 4.742 4.340 0.044 0.000 0.259 216 L C -2.031 174.920 176.870 0.136 0.000 0.934 216 L CA -0.450 54.483 54.840 0.156 0.000 0.865 216 L CB 2.203 44.338 42.059 0.127 0.000 1.352 216 L HN -0.224 nan 8.230 nan 0.000 0.410 217 L N 4.442 125.720 121.223 0.092 0.000 2.408 217 L HA 0.537 4.904 4.340 0.044 0.000 0.268 217 L C -1.710 175.256 176.870 0.161 0.000 0.986 217 L CA -0.628 54.278 54.840 0.111 0.000 0.820 217 L CB 2.476 44.553 42.059 0.029 0.000 1.303 217 L HN 0.538 nan 8.230 nan 0.000 0.411 218 Y N 2.256 122.588 120.300 0.053 0.000 2.362 218 Y HA 0.701 5.278 4.550 0.044 0.000 0.326 218 Y C -0.206 175.740 175.900 0.076 0.000 1.083 218 Y CA -0.279 57.848 58.100 0.044 0.000 1.073 218 Y CB 1.995 40.455 38.460 -0.001 0.000 1.211 218 Y HN 0.646 nan 8.280 nan 0.000 0.433 219 G N 3.857 112.673 108.800 0.027 0.000 2.341 219 G HA2 0.189 4.176 3.960 0.044 0.000 0.299 219 G HA3 0.189 4.176 3.960 0.044 0.000 0.299 219 G C -1.578 173.253 174.900 -0.115 0.000 1.274 219 G CA -0.758 44.368 45.100 0.044 0.000 0.853 219 G HN 0.779 nan 8.290 nan 0.000 0.493 220 N N -0.626 118.014 118.700 -0.099 0.000 2.460 220 N HA 0.218 4.984 4.740 0.044 0.000 0.296 220 N C 1.338 176.729 175.510 -0.198 0.000 1.319 220 N CA 0.420 53.386 53.050 -0.140 0.000 0.945 220 N CB 0.062 38.498 38.487 -0.086 0.000 1.096 220 N HN 0.590 nan 8.380 nan 0.000 0.538 221 E N -1.519 118.568 120.200 -0.188 0.000 2.409 221 E HA -0.053 4.324 4.350 0.044 0.000 0.198 221 E C 1.076 177.557 176.600 -0.199 0.000 1.024 221 E CA 1.193 57.465 56.400 -0.215 0.000 0.861 221 E CB -0.960 28.633 29.700 -0.179 0.000 0.788 221 E HN 0.749 nan 8.360 nan 0.000 0.521 222 G N 1.075 109.770 108.800 -0.175 0.000 3.141 222 G HA2 0.058 4.044 3.960 0.044 0.000 0.218 222 G HA3 0.058 4.044 3.960 0.044 0.000 0.218 222 G C 1.269 176.066 174.900 -0.173 0.000 1.170 222 G CA 0.128 45.129 45.100 -0.165 0.000 0.769 222 G HN 0.238 nan 8.290 nan 0.000 0.546 223 L N 0.372 121.483 121.223 -0.187 0.000 2.017 223 L HA 0.283 4.649 4.340 0.044 0.000 0.208 223 L C 0.905 177.695 176.870 -0.134 0.000 1.073 223 L CA 1.662 56.402 54.840 -0.167 0.000 0.745 223 L CB -0.113 41.848 42.059 -0.163 0.000 0.894 223 L HN 0.332 nan 8.230 nan 0.000 0.432 224 L N -6.300 114.837 121.223 -0.144 0.000 2.720 224 L HA 0.602 4.968 4.340 0.044 0.000 0.261 224 L C -2.750 174.030 176.870 -0.151 0.000 1.046 224 L CA -1.927 52.840 54.840 -0.122 0.000 0.886 224 L CB 0.883 42.886 42.059 -0.094 0.000 1.493 224 L HN -0.368 nan 8.230 nan 0.000 0.407 225 P HA 0.226 nan 4.420 nan 0.000 0.265 225 P C 0.524 177.696 177.300 -0.213 0.000 1.193 225 P CA -0.033 62.964 63.100 -0.172 0.000 0.765 225 P CB 0.735 32.329 31.700 -0.177 0.000 0.823 226 L N 2.043 123.149 121.223 -0.194 0.000 2.217 226 L HA -0.117 4.250 4.340 0.044 0.000 0.211 226 L C 2.025 178.674 176.870 -0.368 0.000 1.107 226 L CA 1.167 55.908 54.840 -0.166 0.000 0.783 226 L CB -0.672 41.364 42.059 -0.038 0.000 0.919 226 L HN 0.457 nan 8.230 nan 0.000 0.442 227 D N -0.891 118.997 120.400 -0.853 0.000 2.123 227 D HA -0.194 4.473 4.640 0.044 0.000 0.196 227 D C 1.786 177.770 176.300 -0.528 0.000 0.992 227 D CA 1.947 55.264 54.000 -1.139 0.000 0.833 227 D CB -0.668 39.374 40.800 -1.263 0.000 0.954 227 D HN 0.171 nan 8.370 nan 0.000 0.455 228 T N 0.074 114.356 114.554 -0.454 0.000 2.777 228 T HA -0.092 4.284 4.350 0.044 0.000 0.266 228 T C 1.551 175.835 174.700 -0.694 0.000 1.040 228 T CA 1.030 62.797 62.100 -0.555 0.000 1.141 228 T CB -0.680 67.831 68.868 -0.595 0.000 0.868 228 T HN 0.189 nan 8.240 nan 0.000 0.444 229 F N 2.380 121.982 119.950 -0.579 0.000 2.126 229 F HA -0.075 4.478 4.527 0.044 0.000 0.299 229 F C 2.434 178.123 175.800 -0.184 0.000 1.096 229 F CA 1.086 58.867 58.000 -0.366 0.000 1.255 229 F CB -0.620 38.236 39.000 -0.240 0.000 0.997 229 F HN 0.144 nan 8.300 nan 0.000 0.479 230 A N 0.561 123.296 122.820 -0.142 0.000 1.902 230 A HA -0.211 4.136 4.320 0.044 0.000 0.217 230 A C 2.354 179.849 177.584 -0.148 0.000 1.181 230 A CA 1.722 53.673 52.037 -0.143 0.000 0.623 230 A CB -0.887 18.096 19.000 -0.028 0.000 0.818 230 A HN 0.513 nan 8.150 nan 0.000 0.443 231 R N -1.600 118.821 120.500 -0.132 0.000 2.081 231 R HA -0.131 4.235 4.340 0.044 0.000 0.235 231 R C 1.708 178.084 176.300 0.127 0.000 1.131 231 R CA 1.778 57.868 56.100 -0.017 0.000 0.960 231 R CB -0.432 29.864 30.300 -0.007 0.000 0.856 231 R HN 0.375 nan 8.270 nan 0.000 0.436 232 F N 1.331 121.224 119.950 -0.094 0.000 2.171 232 F HA -0.143 4.411 4.527 0.044 0.000 0.300 232 F C 2.688 178.409 175.800 -0.131 0.000 1.090 232 F CA 1.456 59.462 58.000 0.009 0.000 1.293 232 F CB -1.046 37.928 39.000 -0.043 0.000 1.013 232 F HN 0.221 nan 8.300 nan 0.000 0.486 233 S N -0.683 114.931 115.700 -0.143 0.000 2.474 233 S HA -0.170 4.327 4.470 0.044 0.000 0.235 233 S C 1.510 176.048 174.600 -0.103 0.000 0.997 233 S CA 0.856 58.914 58.200 -0.237 0.000 0.949 233 S CB -0.495 62.472 63.200 -0.389 0.000 0.766 233 S HN 0.561 nan 8.310 nan 0.000 0.517 234 Q N 0.578 120.342 119.800 -0.060 0.000 2.319 234 Q HA 0.258 4.624 4.340 0.044 0.000 0.209 234 Q C -0.079 175.885 176.000 -0.061 0.000 0.884 234 Q CA -0.267 55.508 55.803 -0.048 0.000 0.938 234 Q CB 0.083 28.799 28.738 -0.036 0.000 1.098 234 Q HN 0.431 nan 8.270 nan 0.000 0.517 235 N N 2.377 121.028 118.700 -0.083 0.000 2.401 235 N HA 0.047 4.813 4.740 0.044 0.000 0.255 235 N C -1.863 173.531 175.510 -0.193 0.000 1.110 235 N CA -1.575 51.342 53.050 -0.221 0.000 0.949 235 N CB 1.242 39.429 38.487 -0.500 0.000 1.110 235 N HN -0.012 nan 8.380 nan 0.000 0.490 236 P HA 0.000 nan 4.420 nan 0.000 0.237 236 P C 0.489 177.751 177.300 -0.064 0.000 1.178 236 P CA 0.457 63.512 63.100 -0.075 0.000 0.766 236 P CB 0.285 31.948 31.700 -0.061 0.000 0.876 237 A N -1.827 120.895 122.820 -0.162 0.000 2.178 237 A HA 0.077 4.423 4.320 0.044 0.000 0.211 237 A C 0.474 178.187 177.584 0.216 0.000 1.157 237 A CA 0.541 52.543 52.037 -0.059 0.000 0.780 237 A CB -0.535 18.364 19.000 -0.167 0.000 0.828 237 A HN 0.036 nan 8.150 nan 0.000 0.476 238 Y N -1.476 118.838 120.300 0.023 0.000 2.567 238 Y HA 0.601 5.178 4.550 0.044 0.000 0.333 238 Y C 0.023 175.987 175.900 0.106 0.000 1.106 238 Y CA -2.136 56.013 58.100 0.083 0.000 1.157 238 Y CB 0.489 38.941 38.460 -0.015 0.000 1.277 238 Y HN 0.302 nan 8.280 nan 0.000 0.490 239 H N 0.009 119.187 119.070 0.180 0.000 2.495 239 H HA 0.641 5.223 4.556 0.044 0.000 0.348 239 H C -0.844 174.492 175.328 0.015 0.000 1.113 239 H CA -0.463 55.630 56.048 0.075 0.000 1.195 239 H CB 1.377 31.177 29.762 0.064 0.000 1.521 239 H HN 0.703 nan 8.280 nan 0.000 0.509 240 T N 2.011 116.244 114.554 -0.535 0.000 2.901 240 T HA 0.633 5.010 4.350 0.044 0.000 0.293 240 T C -0.790 173.646 174.700 -0.439 0.000 1.084 240 T CA -1.039 60.827 62.100 -0.392 0.000 1.008 240 T CB 2.228 70.855 68.868 -0.401 0.000 1.170 240 T HN 0.670 nan 8.240 nan 0.000 0.509 241 Q N 0.079 119.842 119.800 -0.062 0.000 2.456 241 Q HA 0.723 5.090 4.340 0.044 0.000 0.284 241 Q C -2.006 174.130 176.000 0.227 0.000 1.061 241 Q CA -1.062 54.779 55.803 0.064 0.000 0.799 241 Q CB 2.915 31.714 28.738 0.101 0.000 1.445 241 Q HN 0.626 nan 8.270 nan 0.000 0.411 242 L N 1.346 122.675 121.223 0.177 0.000 2.441 242 L HA 0.460 4.826 4.340 0.044 0.000 0.270 242 L C -0.551 176.321 176.870 0.004 0.000 0.973 242 L CA -0.098 54.783 54.840 0.068 0.000 0.842 242 L CB 2.022 44.151 42.059 0.118 0.000 1.239 242 L HN 0.819 nan 8.230 nan 0.000 0.406 243 S N 3.361 118.949 115.700 -0.186 0.000 2.634 243 S HA 0.455 4.951 4.470 0.044 0.000 0.261 243 S C 0.114 174.601 174.600 -0.189 0.000 1.271 243 S CA -0.534 57.452 58.200 -0.355 0.000 0.985 243 S CB 0.523 63.150 63.200 -0.955 0.000 0.968 243 S HN 0.721 nan 8.310 nan 0.000 0.568 244 Q N 0.891 120.596 119.800 -0.158 0.000 2.417 244 Q HA 0.296 4.663 4.340 0.044 0.000 0.241 244 Q C -2.294 173.635 176.000 -0.118 0.000 1.008 244 Q CA -1.585 54.161 55.803 -0.095 0.000 0.901 244 Q CB -0.295 28.408 28.738 -0.058 0.000 1.259 244 Q HN 0.481 nan 8.270 nan 0.000 0.489 245 P HA -0.054 nan 4.420 nan 0.000 0.269 245 P C -0.060 177.198 177.300 -0.070 0.000 1.209 245 P CA 0.526 63.594 63.100 -0.054 0.000 0.776 245 P CB 0.363 32.068 31.700 0.009 0.000 0.876 246 I N -0.316 120.222 120.570 -0.053 0.000 4.032 246 I HA 0.354 4.551 4.170 0.044 0.000 0.313 246 I C 0.451 176.570 176.117 0.004 0.000 1.272 246 I CA 0.192 61.472 61.300 -0.033 0.000 1.307 246 I CB 0.194 38.171 38.000 -0.038 0.000 1.155 246 I HN 0.299 nan 8.210 nan 0.000 0.431 247 E N 0.867 121.079 120.200 0.019 0.000 2.432 247 E HA 0.354 4.730 4.350 0.044 0.000 0.279 247 E C -1.357 175.296 176.600 0.088 0.000 1.099 247 E CA -0.820 55.602 56.400 0.036 0.000 0.859 247 E CB 1.202 30.912 29.700 0.018 0.000 1.402 247 E HN -0.056 nan 8.360 nan 0.000 0.451 248 T N 0.736 115.309 114.554 0.031 0.000 2.867 248 T HA 0.490 4.866 4.350 0.044 0.000 0.282 248 T C -0.413 174.222 174.700 -0.109 0.000 1.000 248 T CA -0.560 61.557 62.100 0.027 0.000 1.042 248 T CB 1.406 70.242 68.868 -0.054 0.000 0.973 248 T HN 0.310 nan 8.240 nan 0.000 0.465 249 V N 5.080 124.930 119.914 -0.105 0.000 2.513 249 V HA 0.736 4.883 4.120 0.044 0.000 0.299 249 V C 0.056 176.114 176.094 -0.059 0.000 1.035 249 V CA -0.661 61.594 62.300 -0.076 0.000 0.889 249 V CB 1.315 33.100 31.823 -0.062 0.000 0.988 249 V HN 0.947 nan 8.190 nan 0.000 0.440 250 M N 4.491 124.104 119.600 0.021 0.000 2.924 250 M HA 0.676 5.182 4.480 0.044 0.000 0.271 250 M C -2.262 174.111 176.300 0.121 0.000 1.280 250 M CA -0.838 54.485 55.300 0.039 0.000 0.813 250 M CB 2.279 34.866 32.600 -0.022 0.000 1.658 250 M HN 0.306 nan 8.290 nan 0.000 0.467 251 L N 1.655 122.912 121.223 0.057 0.000 2.334 251 L HA 0.830 5.196 4.340 0.044 0.000 0.275 251 L C -0.067 176.878 176.870 0.125 0.000 1.036 251 L CA -0.858 53.974 54.840 -0.013 0.000 0.807 251 L CB 1.744 43.724 42.059 -0.132 0.000 1.231 251 L HN 0.896 nan 8.230 nan 0.000 0.438 252 A N 4.208 127.084 122.820 0.094 0.000 2.292 252 A HA 0.728 5.074 4.320 0.044 0.000 0.319 252 A C -0.635 176.982 177.584 0.054 0.000 1.206 252 A CA -0.524 51.587 52.037 0.123 0.000 0.835 252 A CB 0.552 19.607 19.000 0.091 0.000 1.164 252 A HN 0.637 nan 8.150 nan 0.000 0.505 253 L N 2.404 123.616 121.223 -0.017 0.000 2.295 253 L HA 0.340 4.707 4.340 0.044 0.000 0.285 253 L C 0.266 177.132 176.870 -0.008 0.000 1.035 253 L CA -0.935 53.903 54.840 -0.004 0.000 0.806 253 L CB 1.150 43.159 42.059 -0.083 0.000 1.214 253 L HN 0.699 nan 8.230 nan 0.000 0.426 254 N N 1.738 120.429 118.700 -0.016 0.000 2.421 254 N HA -0.006 4.760 4.740 0.044 0.000 0.260 254 N C 1.126 176.530 175.510 -0.177 0.000 1.173 254 N CA -0.048 52.883 53.050 -0.199 0.000 0.960 254 N CB 1.062 39.263 38.487 -0.478 0.000 1.273 254 N HN 0.731 nan 8.380 nan 0.000 0.497 255 T N 0.116 114.569 114.554 -0.167 0.000 3.098 255 T HA -0.011 4.365 4.350 0.044 0.000 0.266 255 T C 1.165 175.786 174.700 -0.131 0.000 1.145 255 T CA 0.822 62.837 62.100 -0.141 0.000 1.092 255 T CB 0.048 68.829 68.868 -0.145 0.000 0.908 255 T HN 0.361 nan 8.240 nan 0.000 0.526 256 A N 0.039 122.763 122.820 -0.160 0.000 2.430 256 A HA 0.474 4.821 4.320 0.044 0.000 0.243 256 A C 0.644 178.153 177.584 -0.125 0.000 1.254 256 A CA -0.488 51.469 52.037 -0.134 0.000 0.914 256 A CB 0.086 19.000 19.000 -0.144 0.000 0.998 256 A HN 0.468 nan 8.150 nan 0.000 0.515 257 K N 0.471 120.790 120.400 -0.135 0.000 2.443 257 K HA 0.642 4.988 4.320 0.044 0.000 0.252 257 K C -0.390 176.168 176.600 -0.071 0.000 0.933 257 K CA -0.610 55.609 56.287 -0.114 0.000 0.792 257 K CB 1.766 34.166 32.500 -0.165 0.000 1.185 257 K HN 0.162 nan 8.250 nan 0.000 0.425 258 A N 4.259 127.060 122.820 -0.032 0.000 2.498 258 A HA 0.211 4.557 4.320 0.044 0.000 0.239 258 A C -1.728 175.850 177.584 -0.011 0.000 1.068 258 A CA -0.754 51.290 52.037 0.012 0.000 0.766 258 A CB -0.088 18.945 19.000 0.054 0.000 1.003 258 A HN 0.711 nan 8.150 nan 0.000 0.497 259 P HA 0.033 nan 4.420 nan 0.000 0.267 259 P C 0.873 178.133 177.300 -0.066 0.000 1.289 259 P CA 0.749 63.844 63.100 -0.007 0.000 0.866 259 P CB -0.006 31.579 31.700 -0.191 0.000 1.309 260 T N -2.169 112.333 114.554 -0.085 0.000 3.163 260 T HA -0.084 4.292 4.350 0.044 0.000 0.260 260 T C 1.478 176.133 174.700 -0.074 0.000 1.156 260 T CA 0.458 62.504 62.100 -0.092 0.000 1.072 260 T CB -1.042 67.769 68.868 -0.095 0.000 0.937 260 T HN 0.161 nan 8.240 nan 0.000 0.528 261 N N 1.440 120.110 118.700 -0.050 0.000 2.512 261 N HA -0.079 4.687 4.740 0.044 0.000 0.183 261 N C 0.123 175.624 175.510 -0.015 0.000 1.073 261 N CA 0.287 53.312 53.050 -0.042 0.000 0.911 261 N CB -0.129 38.341 38.487 -0.029 0.000 0.964 261 N HN 0.548 nan 8.380 nan 0.000 0.447 262 E N 0.644 120.851 120.200 0.012 0.000 2.167 262 E HA 0.078 4.455 4.350 0.044 0.000 0.284 262 E C 0.719 177.325 176.600 0.009 0.000 1.016 262 E CA -0.532 55.894 56.400 0.043 0.000 0.817 262 E CB 1.884 31.664 29.700 0.132 0.000 1.080 262 E HN 0.020 nan 8.360 nan 0.000 0.397 263 L N 4.560 125.786 121.223 0.006 0.000 2.013 263 L HA -0.269 4.097 4.340 0.044 0.000 0.212 263 L C 2.042 178.916 176.870 0.006 0.000 1.073 263 L CA 2.576 57.412 54.840 -0.007 0.000 0.753 263 L CB -0.538 41.520 42.059 -0.002 0.000 0.890 263 L HN 0.704 nan 8.230 nan 0.000 0.432 264 A N -1.267 121.574 122.820 0.036 0.000 1.940 264 A HA -0.168 4.179 4.320 0.044 0.000 0.219 264 A C 2.256 179.851 177.584 0.019 0.000 1.176 264 A CA 2.109 54.176 52.037 0.050 0.000 0.631 264 A CB -1.127 17.927 19.000 0.089 0.000 0.814 264 A HN 0.358 nan 8.150 nan 0.000 0.446 265 V N -0.060 119.843 119.914 -0.018 0.000 2.307 265 V HA -0.251 3.896 4.120 0.044 0.000 0.245 265 V C 2.614 178.654 176.094 -0.090 0.000 1.045 265 V CA 2.178 64.409 62.300 -0.115 0.000 1.024 265 V CB -0.808 30.891 31.823 -0.206 0.000 0.651 265 V HN 0.533 nan 8.190 nan 0.000 0.449 266 R N -0.120 120.338 120.500 -0.071 0.000 2.092 266 R HA -0.148 4.218 4.340 0.044 0.000 0.231 266 R C 2.284 178.544 176.300 -0.067 0.000 1.119 266 R CA 1.502 57.554 56.100 -0.079 0.000 0.970 266 R CB -0.278 29.969 30.300 -0.088 0.000 0.864 266 R HN 0.624 nan 8.270 nan 0.000 0.440 267 E N 0.712 120.894 120.200 -0.031 0.000 2.077 267 E HA -0.159 4.217 4.350 0.044 0.000 0.193 267 E C 2.094 178.754 176.600 0.100 0.000 0.989 267 E CA 1.164 57.570 56.400 0.010 0.000 0.800 267 E CB -0.104 29.643 29.700 0.078 0.000 0.746 267 E HN 0.342 nan 8.360 nan 0.000 0.452 268 A N 1.287 124.161 122.820 0.089 0.000 1.902 268 A HA -0.171 4.176 4.320 0.044 0.000 0.217 268 A C 2.210 179.835 177.584 0.068 0.000 1.181 268 A CA 1.108 53.210 52.037 0.109 0.000 0.623 268 A CB -0.709 18.299 19.000 0.015 0.000 0.818 268 A HN 0.135 nan 8.150 nan 0.000 0.443 269 L N -0.250 120.966 121.223 -0.012 0.000 2.079 269 L HA -0.201 4.166 4.340 0.044 0.000 0.210 269 L C 2.150 179.003 176.870 -0.030 0.000 1.081 269 L CA 1.255 56.075 54.840 -0.032 0.000 0.752 269 L CB -0.678 41.339 42.059 -0.071 0.000 0.896 269 L HN 0.442 nan 8.230 nan 0.000 0.433 270 N N -0.845 117.808 118.700 -0.078 0.000 2.459 270 N HA -0.139 4.628 4.740 0.044 0.000 0.181 270 N C 1.324 176.699 175.510 -0.225 0.000 1.046 270 N CA 1.035 53.982 53.050 -0.170 0.000 0.904 270 N CB 0.152 38.472 38.487 -0.278 0.000 0.964 270 N HN 0.382 nan 8.380 nan 0.000 0.444 271 Y N -0.086 120.207 120.300 -0.012 0.000 2.462 271 Y HA 0.280 4.848 4.550 0.029 0.000 0.261 271 Y C 1.970 177.889 175.900 0.033 0.000 1.146 271 Y CA -0.192 57.904 58.100 -0.006 0.000 1.283 271 Y CB 0.197 38.628 38.460 -0.049 0.000 1.090 271 Y HN -0.019 nan 8.280 nan 0.000 0.526 272 A N -0.461 122.468 122.820 0.181 0.000 2.132 272 A HA 0.197 4.544 4.320 0.044 0.000 0.213 272 A C 0.538 178.292 177.584 0.284 0.000 1.154 272 A CA 0.409 52.560 52.037 0.189 0.000 0.753 272 A CB -0.241 18.814 19.000 0.092 0.000 0.826 272 A HN 0.013 nan 8.150 nan 0.000 0.469 273 V N 1.942 121.984 119.914 0.214 0.000 2.347 273 V HA 0.196 4.342 4.120 0.044 0.000 0.280 273 V C -0.264 175.836 176.094 0.010 0.000 1.021 273 V CA -0.963 61.382 62.300 0.076 0.000 0.847 273 V CB 1.188 33.012 31.823 0.001 0.000 0.990 273 V HN 0.450 nan 8.190 nan 0.000 0.444 274 N N 4.545 123.044 118.700 -0.336 0.000 2.448 274 N HA 0.150 4.917 4.740 0.044 0.000 0.250 274 N C 0.968 176.341 175.510 -0.229 0.000 1.136 274 N CA 0.030 52.782 53.050 -0.498 0.000 0.953 274 N CB 0.815 38.749 38.487 -0.922 0.000 1.251 274 N HN 0.598 nan 8.380 nan 0.000 0.502 275 K N 2.535 122.861 120.400 -0.124 0.000 2.155 275 K HA -0.100 4.246 4.320 0.044 0.000 0.203 275 K C 1.612 178.147 176.600 -0.107 0.000 1.052 275 K CA 0.794 57.019 56.287 -0.104 0.000 0.948 275 K CB 0.309 32.757 32.500 -0.087 0.000 0.728 275 K HN 0.434 nan 8.250 nan 0.000 0.448 276 K N 0.958 121.298 120.400 -0.101 0.000 2.057 276 K HA -0.111 4.235 4.320 0.044 0.000 0.207 276 K C 2.027 178.563 176.600 -0.106 0.000 1.049 276 K CA 1.576 57.811 56.287 -0.086 0.000 0.931 276 K CB 0.058 32.520 32.500 -0.064 0.000 0.714 276 K HN -0.034 nan 8.250 nan 0.000 0.440 277 S N 1.514 117.129 115.700 -0.141 0.000 2.368 277 S HA -0.134 4.362 4.470 0.044 0.000 0.224 277 S C 1.810 176.325 174.600 -0.142 0.000 1.029 277 S CA 1.119 59.229 58.200 -0.150 0.000 0.988 277 S CB -0.253 62.831 63.200 -0.193 0.000 0.838 277 S HN 0.367 nan 8.310 nan 0.000 0.462 278 L N 1.202 122.342 121.223 -0.138 0.000 2.042 278 L HA -0.102 4.265 4.340 0.044 0.000 0.210 278 L C 2.005 178.806 176.870 -0.114 0.000 1.076 278 L CA 1.541 56.310 54.840 -0.118 0.000 0.749 278 L CB -0.252 41.749 42.059 -0.098 0.000 0.893 278 L HN 0.283 nan 8.230 nan 0.000 0.432 279 I N -0.230 120.276 120.570 -0.106 0.000 2.353 279 I HA -0.250 3.947 4.170 0.044 0.000 0.248 279 I C 1.796 177.852 176.117 -0.101 0.000 1.119 279 I CA 1.044 62.288 61.300 -0.094 0.000 1.417 279 I CB -0.371 37.581 38.000 -0.080 0.000 1.078 279 I HN 0.278 nan 8.210 nan 0.000 0.421 280 D N 0.290 120.622 120.400 -0.113 0.000 2.269 280 D HA -0.137 4.530 4.640 0.044 0.000 0.208 280 D C 1.851 178.016 176.300 -0.225 0.000 0.963 280 D CA 0.773 54.693 54.000 -0.133 0.000 0.864 280 D CB -0.234 40.501 40.800 -0.109 0.000 0.936 280 D HN 0.278 nan 8.370 nan 0.000 0.505 281 N N 0.343 118.914 118.700 -0.215 0.000 2.245 281 N HA 0.001 4.768 4.740 0.044 0.000 0.185 281 N C 1.479 176.808 175.510 -0.301 0.000 1.036 281 N CA 1.265 54.160 53.050 -0.258 0.000 0.857 281 N CB 0.213 38.594 38.487 -0.176 0.000 1.015 281 N HN 0.047 nan 8.380 nan 0.000 0.436 282 A N 0.255 122.961 122.820 -0.189 0.000 1.997 282 A HA 0.268 4.614 4.320 0.044 0.000 0.212 282 A C 1.809 179.368 177.584 -0.040 0.000 1.178 282 A CA 0.319 52.283 52.037 -0.122 0.000 0.698 282 A CB -0.067 18.869 19.000 -0.106 0.000 0.842 282 A HN 0.280 nan 8.150 nan 0.000 0.458 283 L N -2.310 118.884 121.223 -0.048 0.000 2.769 283 L HA 0.258 4.625 4.340 0.044 0.000 0.240 283 L C -0.242 176.710 176.870 0.138 0.000 1.163 283 L CA -0.316 54.542 54.840 0.031 0.000 0.962 283 L CB -0.162 41.872 42.059 -0.041 0.000 1.258 283 L HN 0.385 nan 8.230 nan 0.000 0.513 284 Y N 0.673 120.942 120.300 -0.052 0.000 3.617 284 Y HA -0.289 4.287 4.550 0.044 0.000 0.215 284 Y C 1.596 177.485 175.900 -0.018 0.000 1.178 284 Y CA 0.839 58.920 58.100 -0.031 0.000 1.517 284 Y CB -1.954 36.495 38.460 -0.019 0.000 1.457 284 Y HN 0.445 nan 8.280 nan 0.000 0.615 285 G N -1.101 107.720 108.800 0.036 0.000 2.153 285 G HA2 -0.367 3.620 3.960 0.044 0.000 0.252 285 G HA3 -0.367 3.620 3.960 0.044 0.000 0.252 285 G C 0.829 175.752 174.900 0.038 0.000 0.994 285 G CA 1.071 46.184 45.100 0.022 0.000 0.698 285 G HN 1.107 nan 8.290 nan 0.000 0.521 286 T N -3.376 111.203 114.554 0.042 0.000 3.081 286 T HA 0.450 4.827 4.350 0.044 0.000 0.250 286 T C 0.816 175.505 174.700 -0.018 0.000 1.100 286 T CA 1.100 63.219 62.100 0.032 0.000 1.038 286 T CB 0.494 69.374 68.868 0.019 0.000 0.962 286 T HN 0.402 nan 8.240 nan 0.000 0.516 287 Q N 0.499 120.282 119.800 -0.028 0.000 2.552 287 Q HA 0.547 4.913 4.340 0.044 0.000 0.289 287 Q C -0.876 175.109 176.000 -0.024 0.000 1.097 287 Q CA -0.845 54.935 55.803 -0.039 0.000 0.812 287 Q CB 1.317 30.016 28.738 -0.065 0.000 1.460 287 Q HN 0.222 nan 8.270 nan 0.000 0.452 288 Q N 0.378 120.172 119.800 -0.009 0.000 2.266 288 Q HA 0.471 4.837 4.340 0.044 0.000 0.261 288 Q C -0.460 175.501 176.000 -0.064 0.000 0.985 288 Q CA -0.787 55.022 55.803 0.010 0.000 0.873 288 Q CB 2.123 30.921 28.738 0.100 0.000 1.306 288 Q HN 0.362 nan 8.270 nan 0.000 0.447 289 V N 1.369 121.242 119.914 -0.068 0.000 2.655 289 V HA 0.266 4.412 4.120 0.044 0.000 0.300 289 V C 0.086 176.005 176.094 -0.291 0.000 1.044 289 V CA -0.019 62.196 62.300 -0.143 0.000 1.095 289 V CB 0.784 32.565 31.823 -0.071 0.000 0.952 289 V HN 0.805 nan 8.190 nan 0.000 0.485 290 A N 3.445 125.961 122.820 -0.507 0.000 2.303 290 A HA 0.610 4.957 4.320 0.044 0.000 0.320 290 A C 0.213 177.612 177.584 -0.308 0.000 1.192 290 A CA -0.536 50.987 52.037 -0.856 0.000 0.821 290 A CB 0.690 18.890 19.000 -1.334 0.000 1.188 290 A HN 0.830 nan 8.150 nan 0.000 0.492 291 D N 1.046 121.394 120.400 -0.087 0.000 2.441 291 D HA 0.098 4.765 4.640 0.044 0.000 0.210 291 D C 0.272 176.639 176.300 0.112 0.000 1.102 291 D CA 1.079 55.088 54.000 0.014 0.000 0.840 291 D CB 0.917 41.748 40.800 0.051 0.000 0.990 291 D HN 0.689 nan 8.370 nan 0.000 0.505 292 T N -1.694 112.944 114.554 0.140 0.000 2.907 292 T HA 0.280 4.657 4.350 0.044 0.000 0.292 292 T C 1.048 175.802 174.700 0.089 0.000 1.043 292 T CA -0.749 61.446 62.100 0.157 0.000 1.003 292 T CB 2.414 71.338 68.868 0.093 0.000 1.084 292 T HN -0.207 nan 8.240 nan 0.000 0.483 293 L N 0.659 121.869 121.223 -0.022 0.000 2.010 293 L HA 0.143 4.509 4.340 0.044 0.000 0.219 293 L C 0.002 176.567 176.870 -0.508 0.000 1.077 293 L CA 1.797 56.412 54.840 -0.374 0.000 0.773 293 L CB -0.727 41.016 42.059 -0.527 0.000 0.892 293 L HN 0.731 nan 8.230 nan 0.000 0.436 294 F N -0.621 119.328 119.950 -0.001 0.000 2.469 294 F HA 0.604 5.156 4.527 0.042 0.000 0.332 294 F C 0.763 176.514 175.800 -0.083 0.000 1.103 294 F CA -0.857 57.105 58.000 -0.062 0.000 0.979 294 F CB 0.811 39.752 39.000 -0.098 0.000 1.137 294 F HN -0.002 nan 8.300 nan 0.000 0.463 295 A N 4.015 126.728 122.820 -0.179 0.000 2.507 295 A HA 0.203 4.549 4.320 0.044 0.000 0.235 295 A C -1.773 175.701 177.584 -0.183 0.000 1.070 295 A CA -0.945 50.769 52.037 -0.538 0.000 0.768 295 A CB -0.169 18.147 19.000 -1.140 0.000 1.011 295 A HN 0.635 nan 8.150 nan 0.000 0.502 296 P HA -0.134 nan 4.420 nan 0.000 0.223 296 P C 1.379 178.622 177.300 -0.095 0.000 1.144 296 P CA 1.770 64.828 63.100 -0.070 0.000 0.783 296 P CB 0.081 31.755 31.700 -0.044 0.000 0.771 297 S N -2.274 113.344 115.700 -0.135 0.000 2.561 297 S HA 0.021 4.517 4.470 0.044 0.000 0.225 297 S C 0.841 175.363 174.600 -0.129 0.000 0.977 297 S CA -0.039 58.087 58.200 -0.122 0.000 0.926 297 S CB -1.051 62.075 63.200 -0.124 0.000 0.769 297 S HN -0.128 nan 8.310 nan 0.000 0.533 298 V N 4.059 123.887 119.914 -0.144 0.000 2.637 298 V HA 0.249 4.395 4.120 0.044 0.000 0.296 298 V C -2.136 173.834 176.094 -0.207 0.000 1.046 298 V CA -1.788 60.407 62.300 -0.175 0.000 1.066 298 V CB 0.412 32.111 31.823 -0.207 0.000 0.968 298 V HN 0.229 nan 8.190 nan 0.000 0.483 299 P HA 0.022 nan 4.420 nan 0.000 0.264 299 P C -0.332 176.762 177.300 -0.343 0.000 1.183 299 P CA 0.540 63.425 63.100 -0.358 0.000 0.763 299 P CB -0.040 31.464 31.700 -0.326 0.000 0.807 300 Y N 0.385 120.567 120.300 -0.197 0.000 4.916 300 Y HA -0.292 4.283 4.550 0.042 0.000 0.247 300 Y C 1.359 177.172 175.900 -0.145 0.000 0.962 300 Y CA 1.084 59.062 58.100 -0.203 0.000 1.933 300 Y CB -2.627 35.555 38.460 -0.463 0.000 1.451 300 Y HN 0.474 nan 8.280 nan 0.000 0.539 301 A N -0.489 122.308 122.820 -0.038 0.000 2.470 301 A HA 0.203 4.550 4.320 0.044 0.000 0.251 301 A C 0.812 178.403 177.584 0.012 0.000 1.245 301 A CA 0.019 52.065 52.037 0.015 0.000 0.932 301 A CB 0.024 19.036 19.000 0.020 0.000 1.037 301 A HN 0.414 nan 8.150 nan 0.000 0.522 302 N N 1.383 120.075 118.700 -0.012 0.000 2.663 302 N HA 0.292 5.058 4.740 0.044 0.000 0.250 302 N C -0.053 175.462 175.510 0.008 0.000 1.129 302 N CA -0.043 53.000 53.050 -0.012 0.000 0.995 302 N CB 0.283 38.752 38.487 -0.030 0.000 1.324 302 N HN 0.383 nan 8.380 nan 0.000 0.512 303 L N 1.340 122.570 121.223 0.011 0.000 2.858 303 L HA 0.301 4.667 4.340 0.044 0.000 0.251 303 L C 1.331 178.203 176.870 0.003 0.000 1.149 303 L CA -0.088 54.764 54.840 0.020 0.000 0.955 303 L CB 0.371 42.451 42.059 0.034 0.000 1.289 303 L HN 0.546 nan 8.230 nan 0.000 0.542 304 G N 1.665 110.461 108.800 -0.008 0.000 2.249 304 G HA2 -0.287 3.699 3.960 0.044 0.000 0.273 304 G HA3 -0.287 3.699 3.960 0.044 0.000 0.273 304 G C 0.243 175.126 174.900 -0.028 0.000 1.036 304 G CA -0.046 45.049 45.100 -0.008 0.000 0.824 304 G HN 0.247 nan 8.290 nan 0.000 0.504 305 L N -0.434 120.735 121.223 -0.091 0.000 2.525 305 L HA 0.161 4.528 4.340 0.044 0.000 0.278 305 L C 1.262 178.069 176.870 -0.106 0.000 1.218 305 L CA 0.155 54.872 54.840 -0.205 0.000 0.878 305 L CB 0.551 42.252 42.059 -0.597 0.000 1.127 305 L HN 0.237 nan 8.230 nan 0.000 0.492 306 K N 5.473 125.893 120.400 0.032 0.000 2.349 306 K HA 0.230 4.577 4.320 0.044 0.000 0.289 306 K C -2.196 174.537 176.600 0.223 0.000 1.064 306 K CA -1.497 54.866 56.287 0.126 0.000 0.947 306 K CB 0.697 33.283 32.500 0.144 0.000 1.007 306 K HN 0.237 nan 8.250 nan 0.000 0.478 307 P HA 0.036 nan 4.420 nan 0.000 0.271 307 P C -1.038 176.296 177.300 0.058 0.000 1.218 307 P CA -0.327 62.846 63.100 0.122 0.000 0.780 307 P CB 1.016 32.764 31.700 0.081 0.000 0.901 308 S N 2.558 118.207 115.700 -0.084 0.000 2.464 308 S HA 0.144 4.640 4.470 0.044 0.000 0.313 308 S C 0.305 174.838 174.600 -0.112 0.000 1.078 308 S CA -0.514 57.485 58.200 -0.335 0.000 1.096 308 S CB -0.206 62.427 63.200 -0.946 0.000 1.032 308 S HN 0.303 nan 8.310 nan 0.000 0.498 309 Q N 1.587 121.449 119.800 0.103 0.000 2.394 309 Q HA 0.093 4.459 4.340 0.044 0.000 0.248 309 Q C -0.082 176.053 176.000 0.224 0.000 0.992 309 Q CA -0.265 55.625 55.803 0.144 0.000 0.888 309 Q CB 0.301 29.122 28.738 0.138 0.000 1.257 309 Q HN 0.686 nan 8.270 nan 0.000 0.462 310 Y N 2.077 122.426 120.300 0.083 0.000 2.802 310 Y HA -0.075 4.502 4.550 0.045 0.000 0.333 310 Y C -0.486 175.481 175.900 0.111 0.000 1.244 310 Y CA 0.651 58.804 58.100 0.088 0.000 1.558 310 Y CB 0.234 38.716 38.460 0.035 0.000 1.233 310 Y HN 0.440 nan 8.280 nan 0.000 0.547 311 D N 8.923 129.086 120.400 -0.394 0.000 2.584 311 D HA 0.178 4.845 4.640 0.044 0.000 0.238 311 D C -2.412 173.665 176.300 -0.371 0.000 1.302 311 D CA -1.488 52.269 54.000 -0.404 0.000 0.884 311 D CB 1.154 41.842 40.800 -0.187 0.000 1.456 311 D HN 0.321 nan 8.370 nan 0.000 0.528 312 P HA -0.122 nan 4.420 nan 0.000 0.223 312 P C 1.399 178.603 177.300 -0.159 0.000 1.151 312 P CA 0.665 63.627 63.100 -0.229 0.000 0.787 312 P CB 0.614 32.217 31.700 -0.163 0.000 0.788 313 Q N 0.963 120.653 119.800 -0.183 0.000 2.050 313 Q HA -0.189 4.177 4.340 0.044 0.000 0.202 313 Q C 2.414 178.317 176.000 -0.163 0.000 0.980 313 Q CA 1.777 57.496 55.803 -0.141 0.000 0.840 313 Q CB -0.280 28.379 28.738 -0.131 0.000 0.898 313 Q HN 0.073 nan 8.270 nan 0.000 0.424 314 K N -0.488 119.763 120.400 -0.248 0.000 2.097 314 K HA -0.107 4.239 4.320 0.044 0.000 0.205 314 K C 1.913 178.350 176.600 -0.272 0.000 1.050 314 K CA 1.052 57.136 56.287 -0.339 0.000 0.938 314 K CB -0.203 31.914 32.500 -0.638 0.000 0.718 314 K HN 0.278 nan 8.250 nan 0.000 0.442 315 A N 1.520 124.227 122.820 -0.188 0.000 1.877 315 A HA -0.189 4.157 4.320 0.044 0.000 0.216 315 A C 1.883 179.443 177.584 -0.041 0.000 1.186 315 A CA 1.775 53.785 52.037 -0.045 0.000 0.620 315 A CB -0.382 18.631 19.000 0.021 0.000 0.822 315 A HN 0.320 nan 8.150 nan 0.000 0.443 316 K N -0.242 120.127 120.400 -0.052 0.000 2.057 316 K HA -0.050 4.297 4.320 0.044 0.000 0.207 316 K C 2.305 178.894 176.600 -0.019 0.000 1.049 316 K CA 1.162 57.433 56.287 -0.026 0.000 0.931 316 K CB -0.349 32.135 32.500 -0.028 0.000 0.714 316 K HN 0.435 nan 8.250 nan 0.000 0.440 317 A N 1.444 124.235 122.820 -0.048 0.000 1.902 317 A HA -0.138 4.209 4.320 0.044 0.000 0.217 317 A C 2.152 179.725 177.584 -0.018 0.000 1.181 317 A CA 1.248 53.261 52.037 -0.040 0.000 0.623 317 A CB -0.673 18.285 19.000 -0.069 0.000 0.818 317 A HN 0.156 nan 8.150 nan 0.000 0.443 318 L N -0.986 120.221 121.223 -0.028 0.000 2.012 318 L HA -0.204 4.162 4.340 0.044 0.000 0.210 318 L C 2.477 179.382 176.870 0.058 0.000 1.073 318 L CA 0.841 55.687 54.840 0.010 0.000 0.748 318 L CB -0.464 41.605 42.059 0.016 0.000 0.891 318 L HN 0.290 nan 8.230 nan 0.000 0.431 319 L N -0.520 120.740 121.223 0.061 0.000 2.027 319 L HA -0.176 4.190 4.340 0.044 0.000 0.206 319 L C 2.689 179.672 176.870 0.189 0.000 1.074 319 L CA 1.636 56.556 54.840 0.134 0.000 0.745 319 L CB -1.176 40.926 42.059 0.072 0.000 0.898 319 L HN 0.272 nan 8.230 nan 0.000 0.433 320 E N -0.247 120.016 120.200 0.104 0.000 2.058 320 E HA -0.295 4.082 4.350 0.044 0.000 0.194 320 E C 2.171 178.807 176.600 0.060 0.000 0.997 320 E CA 1.250 57.696 56.400 0.077 0.000 0.801 320 E CB -0.161 29.560 29.700 0.036 0.000 0.746 320 E HN 0.429 nan 8.360 nan 0.000 0.450 321 K N 0.540 120.970 120.400 0.049 0.000 2.147 321 K HA -0.077 4.269 4.320 0.044 0.000 0.205 321 K C 1.741 178.366 176.600 0.042 0.000 1.049 321 K CA 1.123 57.429 56.287 0.033 0.000 0.936 321 K CB -0.019 32.495 32.500 0.023 0.000 0.722 321 K HN 0.042 nan 8.250 nan 0.000 0.446 322 A N -0.048 122.829 122.820 0.095 0.000 2.259 322 A HA 0.215 4.561 4.320 0.044 0.000 0.208 322 A C 1.163 178.752 177.584 0.009 0.000 1.201 322 A CA 0.698 52.804 52.037 0.115 0.000 0.824 322 A CB -0.340 18.824 19.000 0.273 0.000 0.838 322 A HN 0.528 nan 8.150 nan 0.000 0.485 323 G N -2.477 106.311 108.800 -0.020 0.000 2.143 323 G HA2 -0.271 3.716 3.960 0.044 0.000 0.249 323 G HA3 -0.271 3.716 3.960 0.044 0.000 0.249 323 G C -0.233 174.523 174.900 -0.240 0.000 0.981 323 G CA 0.103 45.114 45.100 -0.149 0.000 0.665 323 G HN 0.485 nan 8.290 nan 0.000 0.528 324 W N 1.741 123.033 121.300 -0.012 0.000 2.367 324 W HA 0.579 5.263 4.660 0.039 0.000 0.329 324 W C 0.897 177.409 176.519 -0.011 0.000 1.066 324 W CA 0.140 57.478 57.345 -0.011 0.000 1.435 324 W CB 0.902 30.356 29.460 -0.010 0.000 1.296 324 W HN 0.416 nan 8.180 nan 0.000 0.401 325 T N 0.052 114.698 114.554 0.153 0.000 2.916 325 T HA 0.702 5.079 4.350 0.044 0.000 0.292 325 T C -0.710 174.041 174.700 0.084 0.000 1.064 325 T CA -1.063 61.092 62.100 0.092 0.000 1.011 325 T CB 1.194 70.083 68.868 0.035 0.000 1.152 325 T HN 0.160 nan 8.240 nan 0.000 0.510 326 L N 2.166 123.424 121.223 0.058 0.000 2.290 326 L HA 0.439 4.805 4.340 0.044 0.000 0.284 326 L C -2.053 174.836 176.870 0.032 0.000 1.078 326 L CA -1.974 52.895 54.840 0.048 0.000 0.815 326 L CB 0.613 42.694 42.059 0.036 0.000 1.162 326 L HN 0.545 nan 8.230 nan 0.000 0.435 327 P HA 0.179 nan 4.420 nan 0.000 0.272 327 P C -0.634 176.676 177.300 0.016 0.000 1.223 327 P CA -0.464 62.648 63.100 0.020 0.000 0.784 327 P CB 0.722 32.435 31.700 0.022 0.000 0.923 328 A N 1.532 124.358 122.820 0.011 0.000 2.425 328 A HA 0.499 4.846 4.320 0.044 0.000 0.249 328 A C 0.870 178.459 177.584 0.009 0.000 1.084 328 A CA 0.216 52.258 52.037 0.009 0.000 0.781 328 A CB -0.341 18.662 19.000 0.005 0.000 1.019 328 A HN 0.628 nan 8.150 nan 0.000 0.490 329 G N 1.613 110.418 108.800 0.009 0.000 4.477 329 G HA2 0.458 4.445 3.960 0.044 0.000 0.319 329 G HA3 0.458 4.445 3.960 0.044 0.000 0.319 329 G C -0.134 174.773 174.900 0.011 0.000 1.391 329 G CA -0.298 44.808 45.100 0.009 0.000 1.261 329 G HN 0.651 nan 8.290 nan 0.000 0.556 330 K N -0.006 120.403 120.400 0.015 0.000 2.208 330 K HA 0.498 4.844 4.320 0.044 0.000 0.247 330 K C 0.142 176.754 176.600 0.020 0.000 0.953 330 K CA -0.861 55.437 56.287 0.018 0.000 0.837 330 K CB 1.699 34.212 32.500 0.021 0.000 1.131 330 K HN -0.040 nan 8.250 nan 0.000 0.431 331 D N 1.184 121.595 120.400 0.019 0.000 2.367 331 D HA 0.116 4.782 4.640 0.044 0.000 0.207 331 D C -0.084 176.229 176.300 0.022 0.000 1.034 331 D CA 0.394 54.405 54.000 0.018 0.000 0.861 331 D CB 0.233 41.040 40.800 0.013 0.000 0.943 331 D HN 0.272 nan 8.370 nan 0.000 0.515 332 I N 1.709 122.296 120.570 0.029 0.000 2.339 332 I HA 0.232 4.429 4.170 0.044 0.000 0.290 332 I C 0.818 176.976 176.117 0.067 0.000 0.994 332 I CA -0.731 60.590 61.300 0.035 0.000 1.191 332 I CB 1.034 39.051 38.000 0.029 0.000 1.343 332 I HN -0.333 nan 8.210 nan 0.000 0.458 333 R N 4.260 124.813 120.500 0.089 0.000 2.784 333 R HA 0.301 4.667 4.340 0.044 0.000 0.266 333 R C -0.243 176.218 176.300 0.268 0.000 1.044 333 R CA -0.024 56.179 56.100 0.172 0.000 1.151 333 R CB 0.759 31.191 30.300 0.220 0.000 1.037 333 R HN 0.562 nan 8.270 nan 0.000 0.478 334 E N 0.559 120.920 120.200 0.268 0.000 2.383 334 E HA 0.306 4.683 4.350 0.044 0.000 0.275 334 E C -1.300 175.304 176.600 0.007 0.000 0.918 334 E CA -0.902 55.622 56.400 0.206 0.000 0.764 334 E CB 2.689 32.442 29.700 0.087 0.000 1.252 334 E HN 0.262 nan 8.360 nan 0.000 0.449 335 K N 2.162 122.404 120.400 -0.262 0.000 2.581 335 K HA 0.230 4.577 4.320 0.044 0.000 0.249 335 K C -0.985 175.391 176.600 -0.373 0.000 0.966 335 K CA -0.439 55.496 56.287 -0.586 0.000 0.811 335 K CB 0.673 32.246 32.500 -1.545 0.000 1.223 335 K HN 0.538 nan 8.250 nan 0.000 0.438 336 N N 2.776 121.330 118.700 -0.244 0.000 2.754 336 N HA -0.189 4.578 4.740 0.044 0.000 0.248 336 N C 0.524 175.977 175.510 -0.094 0.000 1.093 336 N CA 1.532 54.490 53.050 -0.153 0.000 0.699 336 N CB -1.413 36.977 38.487 -0.161 0.000 1.016 336 N HN 1.121 nan 8.380 nan 0.000 0.552 337 G N -1.384 107.372 108.800 -0.073 0.000 2.196 337 G HA2 -0.367 3.619 3.960 0.044 0.000 0.268 337 G HA3 -0.367 3.619 3.960 0.044 0.000 0.268 337 G C -0.090 174.810 174.900 0.001 0.000 0.975 337 G CA 0.824 45.907 45.100 -0.028 0.000 0.648 337 G HN 0.473 nan 8.290 nan 0.000 0.538 338 Q N 0.628 120.428 119.800 0.001 0.000 2.278 338 Q HA 0.405 4.772 4.340 0.044 0.000 0.257 338 Q C -2.403 173.712 176.000 0.193 0.000 0.928 338 Q CA -1.798 54.048 55.803 0.073 0.000 0.932 338 Q CB 1.890 30.671 28.738 0.071 0.000 1.221 338 Q HN 0.239 nan 8.270 nan 0.000 0.434 339 P HA 0.048 nan 4.420 nan 0.000 0.275 339 P C -0.378 177.069 177.300 0.244 0.000 1.228 339 P CA -0.643 62.577 63.100 0.199 0.000 0.786 339 P CB 0.496 32.255 31.700 0.099 0.000 0.927 340 L N 3.634 124.952 121.223 0.160 0.000 2.448 340 L HA 0.228 4.594 4.340 0.044 0.000 0.278 340 L C 0.281 177.064 176.870 -0.145 0.000 1.201 340 L CA 0.390 55.104 54.840 -0.209 0.000 1.036 340 L CB -1.282 40.524 42.059 -0.422 0.000 1.325 340 L HN 0.267 nan 8.230 nan 0.000 0.441 341 R N 4.668 125.110 120.500 -0.096 0.000 2.534 341 R HA 0.711 5.078 4.340 0.044 0.000 0.301 341 R C -1.472 174.785 176.300 -0.071 0.000 0.961 341 R CA -0.668 55.397 56.100 -0.058 0.000 0.871 341 R CB 1.169 31.464 30.300 -0.008 0.000 1.170 341 R HN 0.602 nan 8.270 nan 0.000 0.446 342 I N 2.673 123.204 120.570 -0.065 0.000 2.533 342 I HA 0.264 4.461 4.170 0.044 0.000 0.290 342 I C -0.513 175.590 176.117 -0.024 0.000 1.056 342 I CA -0.659 60.605 61.300 -0.059 0.000 1.057 342 I CB 2.398 40.346 38.000 -0.086 0.000 1.240 342 I HN 0.495 nan 8.210 nan 0.000 0.423 343 E N 5.164 125.362 120.200 -0.004 0.000 2.200 343 E HA 0.382 4.759 4.350 0.044 0.000 0.283 343 E C -1.147 175.477 176.600 0.040 0.000 1.015 343 E CA -0.832 55.582 56.400 0.023 0.000 0.819 343 E CB 2.123 31.841 29.700 0.029 0.000 1.081 343 E HN 0.229 nan 8.360 nan 0.000 0.397 344 L N 3.457 124.713 121.223 0.054 0.000 2.277 344 L HA 0.254 4.621 4.340 0.044 0.000 0.284 344 L C -0.596 176.385 176.870 0.185 0.000 1.028 344 L CA -0.375 54.500 54.840 0.059 0.000 0.835 344 L CB 0.849 42.907 42.059 -0.002 0.000 1.215 344 L HN 0.410 nan 8.230 nan 0.000 0.425 345 S N 4.478 120.259 115.700 0.136 0.000 2.541 345 S HA 0.887 5.384 4.470 0.044 0.000 0.283 345 S C -0.434 174.303 174.600 0.228 0.000 1.196 345 S CA -0.552 57.708 58.200 0.100 0.000 1.062 345 S CB 1.110 64.328 63.200 0.029 0.000 1.009 345 S HN 0.594 nan 8.310 nan 0.000 0.502 346 F N -1.367 118.625 119.950 0.070 0.000 2.741 346 F HA 0.623 5.176 4.527 0.044 0.000 0.313 346 F C -1.265 174.564 175.800 0.049 0.000 1.153 346 F CA -1.770 56.309 58.000 0.131 0.000 0.931 346 F CB 0.636 39.806 39.000 0.284 0.000 1.335 346 F HN 0.442 nan 8.300 nan 0.000 0.460 347 I N 2.269 122.929 120.570 0.150 0.000 2.505 347 I HA 0.181 4.377 4.170 0.044 0.000 0.287 347 I C 1.393 177.535 176.117 0.041 0.000 1.104 347 I CA 0.363 61.659 61.300 -0.006 0.000 1.387 347 I CB 0.824 38.818 38.000 -0.010 0.000 1.404 347 I HN 1.011 nan 8.210 nan 0.000 0.528 348 G N 3.787 112.501 108.800 -0.143 0.000 2.471 348 G HA2 -0.193 3.793 3.960 0.044 0.000 0.219 348 G HA3 -0.193 3.793 3.960 0.044 0.000 0.219 348 G C 1.393 176.322 174.900 0.049 0.000 1.125 348 G CA 1.024 46.059 45.100 -0.108 0.000 0.775 348 G HN 0.679 nan 8.290 nan 0.000 0.548 349 T N -2.344 112.219 114.554 0.014 0.000 3.081 349 T HA 0.094 4.470 4.350 0.044 0.000 0.250 349 T C 0.621 175.336 174.700 0.024 0.000 1.100 349 T CA 0.163 62.271 62.100 0.014 0.000 1.038 349 T CB 0.315 69.173 68.868 -0.018 0.000 0.962 349 T HN 0.094 nan 8.240 nan 0.000 0.516 350 D N 1.478 121.908 120.400 0.050 0.000 2.365 350 D HA 0.502 5.168 4.640 0.044 0.000 0.237 350 D C 1.284 177.591 176.300 0.012 0.000 1.190 350 D CA -0.167 53.842 54.000 0.015 0.000 0.867 350 D CB 1.155 41.959 40.800 0.006 0.000 1.050 350 D HN 0.184 nan 8.370 nan 0.000 0.491 351 A N 4.907 127.716 122.820 -0.018 0.000 1.933 351 A HA -0.144 4.203 4.320 0.044 0.000 0.218 351 A C 2.207 179.746 177.584 -0.076 0.000 1.175 351 A CA 0.736 52.756 52.037 -0.028 0.000 0.628 351 A CB -0.448 18.536 19.000 -0.027 0.000 0.814 351 A HN 0.708 nan 8.150 nan 0.000 0.444 352 L N -0.585 120.572 121.223 -0.110 0.000 2.027 352 L HA -0.151 4.215 4.340 0.044 0.000 0.206 352 L C 2.771 179.478 176.870 -0.272 0.000 1.074 352 L CA 1.765 56.507 54.840 -0.163 0.000 0.745 352 L CB -0.387 41.569 42.059 -0.172 0.000 0.898 352 L HN 0.388 nan 8.230 nan 0.000 0.433 353 S N -0.319 115.191 115.700 -0.317 0.000 2.365 353 S HA -0.274 4.222 4.470 0.044 0.000 0.225 353 S C 1.901 176.199 174.600 -0.504 0.000 1.039 353 S CA 1.659 59.547 58.200 -0.520 0.000 1.033 353 S CB -0.199 62.856 63.200 -0.242 0.000 0.887 353 S HN 0.321 nan 8.310 nan 0.000 0.447 354 K N 0.776 120.981 120.400 -0.325 0.000 2.057 354 K HA -0.074 4.272 4.320 0.044 0.000 0.207 354 K C 2.485 178.929 176.600 -0.260 0.000 1.049 354 K CA 1.363 57.432 56.287 -0.364 0.000 0.931 354 K CB -0.332 32.165 32.500 -0.005 0.000 0.714 354 K HN 0.275 nan 8.250 nan 0.000 0.440 355 S N 0.589 116.184 115.700 -0.175 0.000 2.359 355 S HA -0.155 4.341 4.470 0.044 0.000 0.224 355 S C 1.991 176.511 174.600 -0.133 0.000 1.035 355 S CA 1.455 59.579 58.200 -0.126 0.000 1.018 355 S CB -0.124 63.018 63.200 -0.097 0.000 0.876 355 S HN 0.289 nan 8.310 nan 0.000 0.448 356 M N 0.776 120.275 119.600 -0.168 0.000 2.117 356 M HA -0.088 4.418 4.480 0.044 0.000 0.262 356 M C 2.474 178.789 176.300 0.025 0.000 1.065 356 M CA 1.545 56.797 55.300 -0.080 0.000 1.114 356 M CB -0.589 31.916 32.600 -0.158 0.000 1.361 356 M HN 0.504 nan 8.290 nan 0.000 0.408 357 A N 0.130 122.930 122.820 -0.034 0.000 1.902 357 A HA -0.149 4.197 4.320 0.044 0.000 0.217 357 A C 2.002 179.526 177.584 -0.099 0.000 1.181 357 A CA 1.432 53.412 52.037 -0.094 0.000 0.623 357 A CB -0.517 18.168 19.000 -0.525 0.000 0.818 357 A HN 0.401 nan 8.150 nan 0.000 0.443 358 E N 0.031 120.165 120.200 -0.110 0.000 2.077 358 E HA -0.172 4.205 4.350 0.044 0.000 0.193 358 E C 1.984 178.554 176.600 -0.050 0.000 0.989 358 E CA 1.189 57.552 56.400 -0.061 0.000 0.800 358 E CB -0.436 29.231 29.700 -0.054 0.000 0.746 358 E HN 0.740 nan 8.360 nan 0.000 0.452 359 I N 1.012 121.548 120.570 -0.057 0.000 2.179 359 I HA -0.257 3.939 4.170 0.044 0.000 0.242 359 I C 2.375 178.465 176.117 -0.046 0.000 1.088 359 I CA 0.750 62.017 61.300 -0.056 0.000 1.357 359 I CB -0.196 37.763 38.000 -0.067 0.000 1.051 359 I HN 0.071 nan 8.210 nan 0.000 0.409 360 I N 0.424 120.972 120.570 -0.037 0.000 2.226 360 I HA -0.309 3.887 4.170 0.044 0.000 0.245 360 I C 2.584 178.676 176.117 -0.042 0.000 1.100 360 I CA 1.590 62.865 61.300 -0.042 0.000 1.374 360 I CB -1.096 36.870 38.000 -0.057 0.000 1.057 360 I HN 0.450 nan 8.210 nan 0.000 0.413 361 Q N 0.986 120.762 119.800 -0.039 0.000 2.061 361 Q HA -0.216 4.150 4.340 0.044 0.000 0.204 361 Q C 2.329 178.316 176.000 -0.022 0.000 0.984 361 Q CA 2.337 58.123 55.803 -0.028 0.000 0.846 361 Q CB 0.003 28.732 28.738 -0.016 0.000 0.902 361 Q HN 0.482 nan 8.270 nan 0.000 0.421 362 A N 1.042 123.848 122.820 -0.023 0.000 1.902 362 A HA -0.224 4.122 4.320 0.044 0.000 0.217 362 A C 1.673 179.251 177.584 -0.011 0.000 1.181 362 A CA 1.858 53.885 52.037 -0.018 0.000 0.623 362 A CB -0.663 18.322 19.000 -0.025 0.000 0.818 362 A HN 0.487 nan 8.150 nan 0.000 0.443 363 D N -0.427 119.964 120.400 -0.015 0.000 2.117 363 D HA -0.135 4.531 4.640 0.044 0.000 0.197 363 D C 1.946 178.259 176.300 0.021 0.000 0.987 363 D CA 1.450 55.455 54.000 0.007 0.000 0.829 363 D CB -0.364 40.434 40.800 -0.004 0.000 0.961 363 D HN 0.489 nan 8.370 nan 0.000 0.460 364 M N -0.249 119.349 119.600 -0.003 0.000 2.319 364 M HA -0.025 4.481 4.480 0.044 0.000 0.265 364 M C 2.185 178.476 176.300 -0.015 0.000 1.068 364 M CA 0.596 55.888 55.300 -0.014 0.000 1.118 364 M CB 0.108 32.685 32.600 -0.039 0.000 1.395 364 M HN -0.125 nan 8.290 nan 0.000 0.435 365 R N 0.256 120.750 120.500 -0.010 0.000 2.096 365 R HA -0.145 4.222 4.340 0.044 0.000 0.235 365 R C 2.052 178.354 176.300 0.003 0.000 1.127 365 R CA 1.259 57.355 56.100 -0.007 0.000 0.968 365 R CB 0.035 30.333 30.300 -0.004 0.000 0.861 365 R HN 0.333 nan 8.270 nan 0.000 0.440 366 Q N 0.361 120.169 119.800 0.013 0.000 2.291 366 Q HA -0.135 4.231 4.340 0.044 0.000 0.206 366 Q C 1.787 177.800 176.000 0.021 0.000 0.976 366 Q CA 1.253 57.071 55.803 0.024 0.000 0.875 366 Q CB 0.070 28.835 28.738 0.046 0.000 0.927 366 Q HN 0.608 nan 8.270 nan 0.000 0.450 367 I N -4.983 115.594 120.570 0.013 0.000 3.928 367 I HA 0.430 4.626 4.170 0.044 0.000 0.335 367 I C 0.878 176.989 176.117 -0.009 0.000 1.325 367 I CA 0.448 61.749 61.300 0.002 0.000 1.107 367 I CB 0.450 38.450 38.000 0.001 0.000 1.014 367 I HN 0.047 nan 8.210 nan 0.000 0.400 368 G N 1.251 110.046 108.800 -0.008 0.000 2.131 368 G HA2 -0.107 3.879 3.960 0.044 0.000 0.223 368 G HA3 -0.107 3.879 3.960 0.044 0.000 0.223 368 G C 0.183 175.063 174.900 -0.034 0.000 0.990 368 G CA -0.122 44.974 45.100 -0.006 0.000 0.671 368 G HN 0.947 nan 8.290 nan 0.000 0.521 369 A N -0.021 122.764 122.820 -0.058 0.000 2.304 369 A HA 0.649 4.996 4.320 0.044 0.000 0.323 369 A C -0.345 177.202 177.584 -0.061 0.000 1.195 369 A CA -0.092 51.887 52.037 -0.096 0.000 0.826 369 A CB 1.086 20.007 19.000 -0.132 0.000 1.184 369 A HN 0.304 nan 8.150 nan 0.000 0.496 370 D N 2.585 122.951 120.400 -0.058 0.000 2.396 370 D HA 0.387 5.054 4.640 0.044 0.000 0.225 370 D C -0.725 175.554 176.300 -0.035 0.000 1.121 370 D CA 0.122 54.103 54.000 -0.032 0.000 0.853 370 D CB 0.933 41.724 40.800 -0.014 0.000 1.043 370 D HN 0.134 nan 8.370 nan 0.000 0.500 371 V N 3.489 123.387 119.914 -0.027 0.000 2.383 371 V HA 0.266 4.413 4.120 0.044 0.000 0.275 371 V C 0.483 176.581 176.094 0.006 0.000 1.036 371 V CA -0.571 61.716 62.300 -0.021 0.000 0.889 371 V CB 1.377 33.182 31.823 -0.031 0.000 0.985 371 V HN 0.500 nan 8.190 nan 0.000 0.459 372 S N 5.910 121.620 115.700 0.016 0.000 2.475 372 S HA 0.503 4.999 4.470 0.044 0.000 0.281 372 S C -0.345 174.301 174.600 0.077 0.000 1.198 372 S CA -0.499 57.724 58.200 0.038 0.000 1.063 372 S CB 0.732 63.947 63.200 0.025 0.000 0.972 372 S HN 0.408 nan 8.310 nan 0.000 0.486 373 L N 4.893 126.187 121.223 0.119 0.000 2.281 373 L HA 0.395 4.762 4.340 0.044 0.000 0.285 373 L C -0.266 176.696 176.870 0.153 0.000 1.074 373 L CA 0.064 55.057 54.840 0.255 0.000 0.817 373 L CB 0.469 42.724 42.059 0.327 0.000 1.168 373 L HN 0.533 nan 8.230 nan 0.000 0.434 374 I N 3.811 124.425 120.570 0.072 0.000 2.460 374 I HA 0.309 4.506 4.170 0.044 0.000 0.277 374 I C 0.754 176.565 176.117 -0.509 0.000 1.057 374 I CA -0.333 60.889 61.300 -0.130 0.000 1.179 374 I CB 1.004 38.967 38.000 -0.062 0.000 1.329 374 I HN 0.570 nan 8.210 nan 0.000 0.478 375 G N 5.723 114.136 108.800 -0.645 0.000 2.320 375 G HA2 0.591 4.578 3.960 0.044 0.000 0.300 375 G HA3 0.591 4.578 3.960 0.044 0.000 0.300 375 G C -0.221 174.409 174.900 -0.450 0.000 1.126 375 G CA -0.197 44.314 45.100 -0.982 0.000 0.896 375 G HN 0.568 nan 8.290 nan 0.000 0.436 376 E N 0.643 120.611 120.200 -0.386 0.000 2.410 376 E HA 0.235 4.612 4.350 0.044 0.000 0.269 376 E C -0.305 176.186 176.600 -0.181 0.000 0.937 376 E CA -0.855 55.415 56.400 -0.217 0.000 0.793 376 E CB 2.033 31.632 29.700 -0.167 0.000 1.314 376 E HN 0.742 nan 8.360 nan 0.000 0.447 377 E N 0.796 120.913 120.200 -0.139 0.000 2.408 377 E HA -0.033 4.344 4.350 0.044 0.000 0.259 377 E C 0.550 177.036 176.600 -0.191 0.000 1.110 377 E CA -0.130 56.188 56.400 -0.136 0.000 0.929 377 E CB 0.934 30.573 29.700 -0.102 0.000 0.971 377 E HN 0.651 nan 8.360 nan 0.000 0.438 378 E N 1.647 121.703 120.200 -0.239 0.000 2.070 378 E HA -0.245 4.131 4.350 0.044 0.000 0.197 378 E C 1.738 178.026 176.600 -0.519 0.000 1.004 378 E CA 1.887 58.014 56.400 -0.456 0.000 0.805 378 E CB -0.024 29.421 29.700 -0.425 0.000 0.744 378 E HN 0.594 nan 8.360 nan 0.000 0.451 379 S N 0.051 115.599 115.700 -0.252 0.000 2.370 379 S HA -0.147 4.350 4.470 0.044 0.000 0.226 379 S C 2.096 176.664 174.600 -0.054 0.000 1.033 379 S CA 1.299 59.436 58.200 -0.105 0.000 1.011 379 S CB -0.169 63.006 63.200 -0.041 0.000 0.852 379 S HN 0.255 nan 8.310 nan 0.000 0.457 380 S N 1.254 116.906 115.700 -0.080 0.000 2.383 380 S HA 0.043 4.539 4.470 0.044 0.000 0.227 380 S C 1.762 176.349 174.600 -0.022 0.000 1.026 380 S CA 0.682 58.857 58.200 -0.040 0.000 0.981 380 S CB -0.260 62.907 63.200 -0.056 0.000 0.818 380 S HN 0.336 nan 8.310 nan 0.000 0.472 381 I N 0.837 121.359 120.570 -0.080 0.000 2.252 381 I HA -0.113 4.084 4.170 0.044 0.000 0.245 381 I C 2.054 178.257 176.117 0.142 0.000 1.102 381 I CA 1.330 62.617 61.300 -0.022 0.000 1.385 381 I CB -1.477 36.471 38.000 -0.088 0.000 1.064 381 I HN 0.253 nan 8.210 nan 0.000 0.414 382 Y N 1.369 121.672 120.300 0.006 0.000 2.224 382 Y HA -0.130 4.446 4.550 0.044 0.000 0.289 382 Y C 2.743 178.656 175.900 0.023 0.000 1.146 382 Y CA 0.732 58.841 58.100 0.015 0.000 1.182 382 Y CB -1.421 37.049 38.460 0.017 0.000 0.983 382 Y HN 0.143 nan 8.280 nan 0.000 0.524 383 A N 0.127 123.056 122.820 0.182 0.000 1.930 383 A HA -0.178 4.168 4.320 0.044 0.000 0.217 383 A C 2.405 180.059 177.584 0.117 0.000 1.175 383 A CA 1.349 53.456 52.037 0.117 0.000 0.627 383 A CB -0.526 18.520 19.000 0.076 0.000 0.815 383 A HN 0.372 nan 8.150 nan 0.000 0.443 384 R N -0.600 119.974 120.500 0.123 0.000 2.081 384 R HA -0.142 4.225 4.340 0.044 0.000 0.235 384 R C 2.463 178.917 176.300 0.256 0.000 1.131 384 R CA 1.702 57.902 56.100 0.167 0.000 0.960 384 R CB -0.315 30.074 30.300 0.150 0.000 0.856 384 R HN 0.684 nan 8.270 nan 0.000 0.436 385 Q N -0.115 119.774 119.800 0.148 0.000 2.079 385 Q HA -0.135 4.231 4.340 0.044 0.000 0.200 385 Q C 2.195 178.273 176.000 0.130 0.000 0.974 385 Q CA 1.062 56.896 55.803 0.053 0.000 0.840 385 Q CB -0.119 28.551 28.738 -0.113 0.000 0.898 385 Q HN 0.248 nan 8.270 nan 0.000 0.430 386 R N 0.646 121.214 120.500 0.114 0.000 2.096 386 R HA -0.141 4.225 4.340 0.044 0.000 0.235 386 R C 0.470 176.841 176.300 0.117 0.000 1.127 386 R CA 1.551 57.717 56.100 0.109 0.000 0.968 386 R CB 0.252 30.606 30.300 0.090 0.000 0.861 386 R HN 0.222 nan 8.270 nan 0.000 0.440 387 D N -1.812 118.664 120.400 0.126 0.000 2.398 387 D HA 0.148 4.815 4.640 0.044 0.000 0.210 387 D C 0.665 177.013 176.300 0.079 0.000 1.094 387 D CA 0.763 54.819 54.000 0.092 0.000 0.839 387 D CB 1.121 41.960 40.800 0.066 0.000 0.963 387 D HN 0.435 nan 8.370 nan 0.000 0.506 388 G N 2.093 110.972 108.800 0.132 0.000 2.147 388 G HA2 -0.346 3.641 3.960 0.044 0.000 0.244 388 G HA3 -0.346 3.641 3.960 0.044 0.000 0.244 388 G C 0.411 175.170 174.900 -0.234 0.000 1.005 388 G CA -0.368 44.669 45.100 -0.106 0.000 0.713 388 G HN 0.302 nan 8.290 nan 0.000 0.515 389 R N -0.049 120.471 120.500 0.033 0.000 4.390 389 R HA 0.496 4.862 4.340 0.044 0.000 0.229 389 R C -0.038 176.346 176.300 0.140 0.000 1.674 389 R CA 0.286 56.401 56.100 0.025 0.000 1.526 389 R CB -0.462 29.871 30.300 0.056 0.000 1.418 389 R HN 0.603 nan 8.270 nan 0.000 0.790 390 F N -4.438 115.496 119.950 -0.025 0.000 2.693 390 F HA 0.567 5.120 4.527 0.042 0.000 0.309 390 F C 0.485 176.257 175.800 -0.046 0.000 1.129 390 F CA -1.288 56.692 58.000 -0.034 0.000 0.948 390 F CB 0.641 39.619 39.000 -0.035 0.000 1.315 390 F HN -0.023 nan 8.300 nan 0.000 0.447 391 G N 0.938 109.826 108.800 0.146 0.000 2.524 391 G HA2 0.337 4.323 3.960 0.044 0.000 0.210 391 G HA3 0.337 4.323 3.960 0.044 0.000 0.210 391 G C -0.081 174.931 174.900 0.188 0.000 1.187 391 G CA -0.039 45.094 45.100 0.055 0.000 0.825 391 G HN 0.495 nan 8.290 nan 0.000 0.558 392 M N 0.540 120.250 119.600 0.183 0.000 2.518 392 M HA 0.586 5.092 4.480 0.044 0.000 0.300 392 M C -1.279 175.000 176.300 -0.035 0.000 1.175 392 M CA -0.713 54.639 55.300 0.088 0.000 0.890 392 M CB 2.820 35.379 32.600 -0.069 0.000 1.710 392 M HN 0.244 nan 8.290 nan 0.000 0.453 393 I N -2.132 118.305 120.570 -0.221 0.000 2.865 393 I HA 0.622 4.818 4.170 0.044 0.000 0.302 393 I C -1.221 174.745 176.117 -0.252 0.000 1.140 393 I CA -0.889 60.232 61.300 -0.299 0.000 1.021 393 I CB 1.775 39.445 38.000 -0.550 0.000 1.233 393 I HN 0.454 nan 8.210 nan 0.000 0.427 394 F N 2.387 122.335 119.950 -0.003 0.000 2.471 394 F HA 0.448 5.002 4.527 0.045 0.000 0.353 394 F C 0.376 176.238 175.800 0.103 0.000 1.113 394 F CA 0.796 58.818 58.000 0.037 0.000 1.262 394 F CB 0.442 39.464 39.000 0.037 0.000 1.146 394 F HN 0.572 nan 8.300 nan 0.000 0.578 395 H N 2.011 121.191 119.070 0.184 0.000 3.037 395 H HA 0.574 5.155 4.556 0.043 0.000 0.355 395 H C -1.276 174.103 175.328 0.084 0.000 1.263 395 H CA -1.321 54.794 56.048 0.111 0.000 1.129 395 H CB 1.565 31.374 29.762 0.078 0.000 1.861 395 H HN 0.642 nan 8.280 nan 0.000 0.546 396 R N 0.726 121.027 120.500 -0.332 0.000 2.774 396 R HA 0.581 4.947 4.340 0.044 0.000 0.272 396 R C -0.767 175.257 176.300 -0.460 0.000 1.000 396 R CA -0.625 55.306 56.100 -0.281 0.000 0.906 396 R CB 1.461 31.709 30.300 -0.087 0.000 1.227 396 R HN 0.691 nan 8.270 nan 0.000 0.468 397 T N -2.342 111.895 114.554 -0.528 0.000 2.771 397 T HA 0.246 4.623 4.350 0.044 0.000 0.290 397 T C 0.096 174.748 174.700 -0.079 0.000 1.005 397 T CA -0.485 61.143 62.100 -0.787 0.000 0.944 397 T CB 0.549 68.882 68.868 -0.892 0.000 1.147 397 T HN 0.695 nan 8.240 nan 0.000 0.534 398 W N 0.212 121.409 121.300 -0.172 0.000 2.975 398 W HA 0.502 5.191 4.660 0.049 0.000 0.316 398 W C 1.338 177.849 176.519 -0.013 0.000 1.131 398 W CA 0.116 57.387 57.345 -0.125 0.000 1.624 398 W CB -1.239 28.116 29.460 -0.175 0.000 1.038 398 W HN 1.395 nan 8.180 nan 0.000 0.571 399 G N 1.029 109.977 108.800 0.248 0.000 2.760 399 G HA2 0.104 4.091 3.960 0.044 0.000 0.246 399 G HA3 0.104 4.091 3.960 0.044 0.000 0.246 399 G C -0.101 174.954 174.900 0.259 0.000 1.359 399 G CA -0.621 44.600 45.100 0.202 0.000 0.861 399 G HN 0.442 nan 8.290 nan 0.000 0.541 400 A N 0.563 123.478 122.820 0.158 0.000 2.425 400 A HA 0.706 5.053 4.320 0.044 0.000 0.249 400 A C -0.550 176.992 177.584 -0.071 0.000 1.084 400 A CA -0.174 51.898 52.037 0.059 0.000 0.781 400 A CB 0.644 19.727 19.000 0.138 0.000 1.019 400 A HN 0.798 nan 8.150 nan 0.000 0.490 401 P HA 0.102 nan 4.420 nan 0.000 0.258 401 P C 0.099 177.314 177.300 -0.141 0.000 1.416 401 P CA 0.368 63.185 63.100 -0.473 0.000 0.927 401 P CB -0.101 30.982 31.700 -1.028 0.000 1.444 402 Y N 0.149 120.479 120.300 0.050 0.000 2.242 402 Y HA -0.062 4.514 4.550 0.043 0.000 0.291 402 Y C 0.967 176.918 175.900 0.085 0.000 1.137 402 Y CA 0.818 59.014 58.100 0.162 0.000 1.181 402 Y CB -0.773 37.960 38.460 0.456 0.000 0.989 402 Y HN -0.037 nan 8.280 nan 0.000 0.527 403 D N 1.013 121.534 120.400 0.201 0.000 2.277 403 D HA 0.111 4.777 4.640 0.044 0.000 0.249 403 D C -1.609 174.546 176.300 -0.241 0.000 1.134 403 D CA -1.856 52.094 54.000 -0.083 0.000 0.863 403 D CB 1.249 41.995 40.800 -0.089 0.000 1.143 403 D HN 0.117 nan 8.370 nan 0.000 0.458 404 P HA -0.033 nan 4.420 nan 0.000 0.252 404 P C 1.193 178.512 177.300 0.031 0.000 1.211 404 P CA 0.433 63.195 63.100 -0.564 0.000 0.824 404 P CB 0.252 31.442 31.700 -0.850 0.000 1.077 405 H N 0.854 120.002 119.070 0.130 0.000 2.353 405 H HA 0.052 4.634 4.556 0.043 0.000 0.300 405 H C 1.474 176.983 175.328 0.303 0.000 1.090 405 H CA 1.760 57.981 56.048 0.289 0.000 1.327 405 H CB -0.726 29.169 29.762 0.222 0.000 1.383 405 H HN 0.019 nan 8.280 nan 0.000 0.508 406 A N 0.775 123.242 122.820 -0.588 0.000 1.935 406 A HA -0.006 4.341 4.320 0.044 0.000 0.214 406 A C 2.376 180.098 177.584 0.229 0.000 1.178 406 A CA 0.564 52.550 52.037 -0.085 0.000 0.640 406 A CB -1.113 18.005 19.000 0.197 0.000 0.825 406 A HN 0.403 nan 8.150 nan 0.000 0.447 407 F N 0.791 120.716 119.950 -0.041 0.000 2.126 407 F HA -0.170 4.381 4.527 0.041 0.000 0.299 407 F C 1.980 177.722 175.800 -0.096 0.000 1.096 407 F CA 1.663 59.413 58.000 -0.418 0.000 1.255 407 F CB -0.052 38.765 39.000 -0.304 0.000 0.997 407 F HN 0.120 nan 8.300 nan 0.000 0.479 408 L N -1.104 120.256 121.223 0.228 0.000 2.027 408 L HA -0.228 4.139 4.340 0.044 0.000 0.206 408 L C 2.721 179.677 176.870 0.144 0.000 1.074 408 L CA 1.581 56.558 54.840 0.229 0.000 0.745 408 L CB -1.163 41.116 42.059 0.367 0.000 0.898 408 L HN 0.200 nan 8.230 nan 0.000 0.433 409 S N -0.288 115.520 115.700 0.181 0.000 2.365 409 S HA -0.213 4.284 4.470 0.044 0.000 0.225 409 S C 2.090 176.789 174.600 0.165 0.000 1.039 409 S CA 2.010 60.328 58.200 0.197 0.000 1.033 409 S CB -0.113 63.241 63.200 0.257 0.000 0.887 409 S HN 0.410 nan 8.310 nan 0.000 0.447 410 S N 1.000 116.783 115.700 0.139 0.000 2.507 410 S HA 0.107 4.604 4.470 0.044 0.000 0.235 410 S C 1.613 176.266 174.600 0.089 0.000 0.988 410 S CA 0.860 59.147 58.200 0.146 0.000 0.944 410 S CB -0.326 62.989 63.200 0.192 0.000 0.762 410 S HN 0.550 nan 8.310 nan 0.000 0.526 411 M N 0.633 120.254 119.600 0.036 0.000 2.460 411 M HA -0.009 4.498 4.480 0.044 0.000 0.263 411 M C 1.894 178.347 176.300 0.256 0.000 1.071 411 M CA 1.028 56.395 55.300 0.112 0.000 1.096 411 M CB -0.223 32.432 32.600 0.091 0.000 1.408 411 M HN 0.166 nan 8.290 nan 0.000 0.463 412 R N -0.304 120.328 120.500 0.220 0.000 2.240 412 R HA 0.098 4.464 4.340 0.044 0.000 0.203 412 R C 0.234 176.633 176.300 0.164 0.000 1.011 412 R CA 0.199 56.448 56.100 0.248 0.000 1.007 412 R CB -0.016 30.382 30.300 0.165 0.000 0.911 412 R HN 0.133 nan 8.270 nan 0.000 0.468 413 V N 3.376 123.361 119.914 0.119 0.000 2.415 413 V HA 0.063 4.210 4.120 0.044 0.000 0.267 413 V C -1.602 174.388 176.094 -0.173 0.000 1.042 413 V CA -0.991 61.306 62.300 -0.006 0.000 1.000 413 V CB 1.263 33.129 31.823 0.070 0.000 1.015 413 V HN -0.002 nan 8.190 nan 0.000 0.478 414 P HA -0.076 nan 4.420 nan 0.000 0.220 414 P C 1.102 178.223 177.300 -0.299 0.000 1.148 414 P CA 0.898 63.370 63.100 -1.047 0.000 0.803 414 P CB 0.149 31.265 31.700 -0.974 0.000 0.782 415 S N -1.940 113.693 115.700 -0.113 0.000 2.667 415 S HA 0.168 4.664 4.470 0.044 0.000 0.251 415 S C 0.032 174.718 174.600 0.142 0.000 1.075 415 S CA -0.292 57.916 58.200 0.013 0.000 1.130 415 S CB -1.132 62.063 63.200 -0.008 0.000 0.795 415 S HN 0.142 nan 8.310 nan 0.000 0.462 416 H N -0.731 118.366 119.070 0.045 0.000 2.980 416 H HA 0.696 5.278 4.556 0.044 0.000 0.367 416 H C 0.809 176.207 175.328 0.116 0.000 1.206 416 H CA -0.035 56.053 56.048 0.066 0.000 1.126 416 H CB 1.390 31.193 29.762 0.069 0.000 1.838 416 H HN 0.018 nan 8.280 nan 0.000 0.552 417 A N 1.832 124.301 122.820 -0.585 0.000 1.917 417 A HA -0.217 4.129 4.320 0.044 0.000 0.219 417 A C 1.692 179.191 177.584 -0.142 0.000 1.182 417 A CA 2.222 54.017 52.037 -0.404 0.000 0.633 417 A CB -0.508 17.963 19.000 -0.881 0.000 0.819 417 A HN 0.860 nan 8.150 nan 0.000 0.448 418 D N -1.448 118.873 120.400 -0.132 0.000 2.097 418 D HA -0.119 4.547 4.640 0.044 0.000 0.197 418 D C 1.734 178.109 176.300 0.126 0.000 0.984 418 D CA 1.433 55.483 54.000 0.083 0.000 0.826 418 D CB -0.364 40.490 40.800 0.091 0.000 0.973 418 D HN 0.501 nan 8.370 nan 0.000 0.460 419 F N 2.294 122.272 119.950 0.047 0.000 2.095 419 F HA -0.221 4.335 4.527 0.048 0.000 0.298 419 F C 2.451 178.268 175.800 0.028 0.000 1.104 419 F CA 1.418 59.446 58.000 0.047 0.000 1.232 419 F CB -0.118 38.920 39.000 0.063 0.000 0.987 419 F HN -0.201 nan 8.300 nan 0.000 0.475 420 Q N 0.574 120.566 119.800 0.319 0.000 2.096 420 Q HA -0.174 4.192 4.340 0.044 0.000 0.204 420 Q C 2.527 178.514 176.000 -0.022 0.000 0.982 420 Q CA 1.663 57.578 55.803 0.185 0.000 0.850 420 Q CB -1.167 27.722 28.738 0.252 0.000 0.901 420 Q HN 0.562 nan 8.270 nan 0.000 0.422 421 A N 0.778 123.655 122.820 0.095 0.000 1.972 421 A HA -0.183 4.164 4.320 0.044 0.000 0.219 421 A C 1.847 179.335 177.584 -0.161 0.000 1.169 421 A CA 1.308 53.349 52.037 0.007 0.000 0.635 421 A CB -0.298 18.745 19.000 0.071 0.000 0.810 421 A HN 0.402 nan 8.150 nan 0.000 0.446 422 Q N -1.068 118.609 119.800 -0.206 0.000 2.360 422 Q HA 0.021 4.387 4.340 0.044 0.000 0.202 422 Q C 1.860 177.660 176.000 -0.334 0.000 0.915 422 Q CA 0.083 55.733 55.803 -0.256 0.000 0.943 422 Q CB 0.143 28.749 28.738 -0.219 0.000 1.064 422 Q HN 0.634 nan 8.270 nan 0.000 0.511 423 Q N 0.388 119.950 119.800 -0.397 0.000 2.170 423 Q HA -0.105 4.261 4.340 0.044 0.000 0.203 423 Q C 1.667 177.521 176.000 -0.244 0.000 0.976 423 Q CA 1.511 57.046 55.803 -0.446 0.000 0.858 423 Q CB -0.045 28.489 28.738 -0.339 0.000 0.907 423 Q HN 0.486 nan 8.270 nan 0.000 0.433 424 G N 0.220 108.907 108.800 -0.188 0.000 2.744 424 G HA2 0.049 4.036 3.960 0.044 0.000 0.211 424 G HA3 0.049 4.036 3.960 0.044 0.000 0.211 424 G C 0.577 175.413 174.900 -0.108 0.000 1.143 424 G CA -0.271 44.753 45.100 -0.128 0.000 0.788 424 G HN 0.204 nan 8.290 nan 0.000 0.534 425 L N 0.982 122.130 121.223 -0.125 0.000 2.410 425 L HA 0.293 4.659 4.340 0.044 0.000 0.273 425 L C 1.960 178.790 176.870 -0.068 0.000 1.152 425 L CA -0.477 54.309 54.840 -0.090 0.000 0.855 425 L CB 1.244 43.248 42.059 -0.092 0.000 1.129 425 L HN 0.114 nan 8.230 nan 0.000 0.463 426 A N 2.641 125.435 122.820 -0.044 0.000 1.986 426 A HA -0.205 4.142 4.320 0.044 0.000 0.220 426 A C 1.498 179.070 177.584 -0.021 0.000 1.171 426 A CA 1.874 53.894 52.037 -0.028 0.000 0.640 426 A CB -0.439 18.550 19.000 -0.017 0.000 0.811 426 A HN 0.923 nan 8.150 nan 0.000 0.451 427 D N -1.309 119.079 120.400 -0.020 0.000 2.358 427 D HA 0.055 4.721 4.640 0.044 0.000 0.224 427 D C 1.185 177.477 176.300 -0.013 0.000 1.123 427 D CA 0.359 54.355 54.000 -0.008 0.000 0.833 427 D CB 0.068 40.870 40.800 0.004 0.000 0.946 427 D HN 0.237 nan 8.370 nan 0.000 0.505 428 K N 1.540 121.916 120.400 -0.040 0.000 2.032 428 K HA -0.073 4.273 4.320 0.044 0.000 0.209 428 K C -0.859 175.734 176.600 -0.011 0.000 1.048 428 K CA 1.306 57.559 56.287 -0.058 0.000 0.927 428 K CB -1.246 31.166 32.500 -0.147 0.000 0.712 428 K HN 0.135 nan 8.250 nan 0.000 0.441 429 P HA -0.129 nan 4.420 nan 0.000 0.216 429 P C 1.289 178.611 177.300 0.037 0.000 1.153 429 P CA 0.878 63.999 63.100 0.035 0.000 0.848 429 P CB -0.044 31.675 31.700 0.032 0.000 0.787 430 L N -0.587 120.652 121.223 0.027 0.000 2.017 430 L HA -0.142 4.224 4.340 0.044 0.000 0.208 430 L C 2.177 179.070 176.870 0.037 0.000 1.073 430 L CA 1.738 56.596 54.840 0.029 0.000 0.745 430 L CB -1.319 40.755 42.059 0.024 0.000 0.894 430 L HN -0.126 nan 8.230 nan 0.000 0.432 431 I N -0.228 120.365 120.570 0.038 0.000 2.163 431 I HA -0.327 3.869 4.170 0.044 0.000 0.243 431 I C 2.037 178.194 176.117 0.068 0.000 1.085 431 I CA 1.660 62.992 61.300 0.054 0.000 1.347 431 I CB -0.507 37.525 38.000 0.052 0.000 1.044 431 I HN 0.298 nan 8.210 nan 0.000 0.408 432 D N 0.487 120.931 120.400 0.073 0.000 2.144 432 D HA -0.181 4.485 4.640 0.044 0.000 0.200 432 D C 2.061 178.409 176.300 0.081 0.000 0.978 432 D CA 0.976 55.034 54.000 0.097 0.000 0.833 432 D CB -0.180 40.696 40.800 0.125 0.000 0.961 432 D HN 0.259 nan 8.370 nan 0.000 0.470 433 K N 0.924 121.362 120.400 0.064 0.000 2.032 433 K HA -0.166 4.181 4.320 0.044 0.000 0.209 433 K C 1.784 178.408 176.600 0.041 0.000 1.048 433 K CA 1.275 57.592 56.287 0.051 0.000 0.927 433 K CB 0.074 32.599 32.500 0.041 0.000 0.712 433 K HN 0.089 nan 8.250 nan 0.000 0.441 434 E N 0.376 120.596 120.200 0.033 0.000 2.106 434 E HA -0.164 4.212 4.350 0.044 0.000 0.192 434 E C 2.084 178.683 176.600 -0.002 0.000 0.984 434 E CA 1.179 57.584 56.400 0.010 0.000 0.806 434 E CB -0.087 29.619 29.700 0.011 0.000 0.750 434 E HN 0.382 nan 8.360 nan 0.000 0.458 435 I N 0.891 121.483 120.570 0.038 0.000 2.226 435 I HA -0.198 3.999 4.170 0.044 0.000 0.245 435 I C 2.583 178.739 176.117 0.065 0.000 1.100 435 I CA 1.213 62.547 61.300 0.056 0.000 1.374 435 I CB -0.568 37.499 38.000 0.112 0.000 1.057 435 I HN 0.156 nan 8.210 nan 0.000 0.413 436 G N 0.353 109.199 108.800 0.076 0.000 2.440 436 G HA2 -0.248 3.738 3.960 0.044 0.000 0.218 436 G HA3 -0.248 3.738 3.960 0.044 0.000 0.218 436 G C 1.528 176.472 174.900 0.073 0.000 1.154 436 G CA 0.749 45.902 45.100 0.089 0.000 0.767 436 G HN 0.422 nan 8.290 nan 0.000 0.552 437 E N -0.428 119.793 120.200 0.034 0.000 2.077 437 E HA -0.065 4.311 4.350 0.044 0.000 0.193 437 E C 2.564 179.147 176.600 -0.029 0.000 0.989 437 E CA 0.807 57.214 56.400 0.012 0.000 0.800 437 E CB -0.209 29.486 29.700 -0.007 0.000 0.746 437 E HN 0.258 nan 8.360 nan 0.000 0.452 438 V N 1.175 121.032 119.914 -0.096 0.000 2.515 438 V HA -0.188 3.958 4.120 0.044 0.000 0.250 438 V C 1.934 178.001 176.094 -0.044 0.000 1.058 438 V CA 1.325 63.487 62.300 -0.230 0.000 1.064 438 V CB -0.138 31.344 31.823 -0.569 0.000 0.675 438 V HN 0.236 nan 8.190 nan 0.000 0.461 439 L N -0.219 121.039 121.223 0.058 0.000 2.217 439 L HA 0.045 4.412 4.340 0.044 0.000 0.211 439 L C 2.437 179.373 176.870 0.109 0.000 1.107 439 L CA 1.288 56.182 54.840 0.090 0.000 0.783 439 L CB -0.553 41.610 42.059 0.174 0.000 0.919 439 L HN 0.388 nan 8.230 nan 0.000 0.442 440 A N -1.557 121.350 122.820 0.144 0.000 2.169 440 A HA 0.049 4.396 4.320 0.044 0.000 0.210 440 A C 1.293 178.974 177.584 0.161 0.000 1.168 440 A CA 0.162 52.300 52.037 0.168 0.000 0.813 440 A CB -0.114 18.981 19.000 0.158 0.000 0.861 440 A HN 0.220 nan 8.150 nan 0.000 0.481 441 T N 0.232 114.837 114.554 0.084 0.000 2.919 441 T HA 0.223 4.600 4.350 0.044 0.000 0.302 441 T C 1.273 175.968 174.700 -0.008 0.000 1.031 441 T CA 0.235 62.336 62.100 0.001 0.000 1.127 441 T CB 0.238 69.005 68.868 -0.168 0.000 0.952 441 T HN 0.556 nan 8.240 nan 0.000 0.540 442 H N 2.034 121.098 119.070 -0.009 0.000 2.516 442 H HA 0.196 4.779 4.556 0.045 0.000 0.284 442 H C 0.502 175.816 175.328 -0.023 0.000 0.999 442 H CA -0.248 55.798 56.048 -0.003 0.000 1.303 442 H CB -0.106 29.664 29.762 0.014 0.000 1.452 442 H HN 0.469 nan 8.280 nan 0.000 0.530 443 D N 2.046 122.097 120.400 -0.583 0.000 2.336 443 D HA -0.025 4.642 4.640 0.044 0.000 0.249 443 D C 1.014 177.187 176.300 -0.213 0.000 1.213 443 D CA 0.004 53.801 54.000 -0.339 0.000 0.870 443 D CB 1.648 42.191 40.800 -0.429 0.000 1.076 443 D HN 0.225 nan 8.370 nan 0.000 0.483 444 E N 2.173 122.305 120.200 -0.114 0.000 2.150 444 E HA -0.166 4.211 4.350 0.044 0.000 0.193 444 E C 1.801 178.371 176.600 -0.050 0.000 0.985 444 E CA 1.764 58.116 56.400 -0.080 0.000 0.814 444 E CB -0.116 29.572 29.700 -0.019 0.000 0.752 444 E HN 0.579 nan 8.360 nan 0.000 0.466 445 T N -1.621 112.908 114.554 -0.042 0.000 2.821 445 T HA -0.198 4.178 4.350 0.044 0.000 0.267 445 T C 1.940 176.613 174.700 -0.045 0.000 1.046 445 T CA 1.448 63.535 62.100 -0.020 0.000 1.139 445 T CB -0.302 68.560 68.868 -0.010 0.000 0.871 445 T HN 0.144 nan 8.240 nan 0.000 0.454 446 Q N 1.137 120.881 119.800 -0.092 0.000 2.124 446 Q HA -0.012 4.354 4.340 0.044 0.000 0.202 446 Q C 2.481 178.396 176.000 -0.141 0.000 0.977 446 Q CA 1.616 57.351 55.803 -0.112 0.000 0.850 446 Q CB -0.441 28.203 28.738 -0.157 0.000 0.901 446 Q HN 0.636 nan 8.270 nan 0.000 0.429 447 R N -0.431 119.956 120.500 -0.188 0.000 2.073 447 R HA -0.178 4.189 4.340 0.044 0.000 0.234 447 R C 2.254 178.435 176.300 -0.198 0.000 1.134 447 R CA 1.961 57.891 56.100 -0.284 0.000 0.952 447 R CB -0.120 29.955 30.300 -0.375 0.000 0.850 447 R HN 0.456 nan 8.270 nan 0.000 0.433 448 Q N -0.539 119.234 119.800 -0.045 0.000 2.124 448 Q HA -0.132 4.234 4.340 0.044 0.000 0.202 448 Q C 2.085 178.140 176.000 0.091 0.000 0.977 448 Q CA 1.641 57.514 55.803 0.116 0.000 0.850 448 Q CB -0.097 28.740 28.738 0.166 0.000 0.901 448 Q HN 0.421 nan 8.270 nan 0.000 0.429 449 A N 0.644 123.478 122.820 0.023 0.000 1.930 449 A HA -0.125 4.221 4.320 0.044 0.000 0.217 449 A C 2.036 179.629 177.584 0.014 0.000 1.175 449 A CA 0.953 53.004 52.037 0.023 0.000 0.627 449 A CB -0.502 18.498 19.000 0.000 0.000 0.815 449 A HN 0.262 nan 8.150 nan 0.000 0.443 450 L N -2.257 118.936 121.223 -0.051 0.000 2.044 450 L HA -0.165 4.201 4.340 0.044 0.000 0.205 450 L C 2.556 179.399 176.870 -0.044 0.000 1.075 450 L CA 1.402 56.190 54.840 -0.087 0.000 0.747 450 L CB -0.644 41.297 42.059 -0.196 0.000 0.903 450 L HN 0.493 nan 8.230 nan 0.000 0.435 451 Y N -0.190 120.096 120.300 -0.023 0.000 2.165 451 Y HA -0.351 4.224 4.550 0.041 0.000 0.286 451 Y C 2.937 178.882 175.900 0.075 0.000 1.155 451 Y CA 1.447 59.561 58.100 0.024 0.000 1.164 451 Y CB -0.203 38.244 38.460 -0.021 0.000 0.978 451 Y HN 0.107 nan 8.280 nan 0.000 0.513 452 R N 0.549 121.182 120.500 0.222 0.000 2.083 452 R HA -0.238 4.128 4.340 0.044 0.000 0.237 452 R C 1.807 178.187 176.300 0.134 0.000 1.137 452 R CA 2.331 58.526 56.100 0.158 0.000 0.951 452 R CB -0.488 29.880 30.300 0.113 0.000 0.851 452 R HN 0.319 nan 8.270 nan 0.000 0.434 453 D N -0.261 120.202 120.400 0.105 0.000 2.097 453 D HA -0.116 4.551 4.640 0.044 0.000 0.195 453 D C 1.921 178.287 176.300 0.110 0.000 0.989 453 D CA 1.469 55.522 54.000 0.088 0.000 0.827 453 D CB 0.035 40.868 40.800 0.056 0.000 0.966 453 D HN 0.313 nan 8.370 nan 0.000 0.456 454 I N -0.009 120.638 120.570 0.129 0.000 2.142 454 I HA -0.244 3.953 4.170 0.044 0.000 0.240 454 I C 2.312 178.548 176.117 0.199 0.000 1.078 454 I CA 0.818 62.212 61.300 0.157 0.000 1.343 454 I CB -0.217 37.892 38.000 0.182 0.000 1.046 454 I HN 0.103 nan 8.210 nan 0.000 0.405 455 L N -0.227 121.138 121.223 0.236 0.000 2.141 455 L HA -0.151 4.215 4.340 0.044 0.000 0.209 455 L C 2.556 179.552 176.870 0.209 0.000 1.094 455 L CA 1.247 56.238 54.840 0.251 0.000 0.763 455 L CB -0.801 41.423 42.059 0.276 0.000 0.908 455 L HN 0.272 nan 8.230 nan 0.000 0.437 456 T N -0.667 113.988 114.554 0.169 0.000 2.777 456 T HA -0.128 4.248 4.350 0.044 0.000 0.266 456 T C 2.018 176.816 174.700 0.164 0.000 1.040 456 T CA 1.063 63.257 62.100 0.157 0.000 1.141 456 T CB -0.098 68.838 68.868 0.115 0.000 0.868 456 T HN 0.297 nan 8.240 nan 0.000 0.444 457 R N 0.694 121.275 120.500 0.133 0.000 2.081 457 R HA 0.073 4.439 4.340 0.044 0.000 0.235 457 R C 2.450 178.816 176.300 0.109 0.000 1.131 457 R CA 1.039 57.201 56.100 0.103 0.000 0.960 457 R CB -0.597 29.751 30.300 0.079 0.000 0.856 457 R HN 0.328 nan 8.270 nan 0.000 0.436 458 L N -0.647 120.666 121.223 0.151 0.000 2.083 458 L HA -0.204 4.163 4.340 0.044 0.000 0.209 458 L C 2.526 179.496 176.870 0.166 0.000 1.083 458 L CA 1.427 56.365 54.840 0.163 0.000 0.752 458 L CB -0.473 41.746 42.059 0.266 0.000 0.899 458 L HN 0.272 nan 8.230 nan 0.000 0.433 459 H N 0.171 119.303 119.070 0.103 0.000 2.299 459 H HA -0.159 4.416 4.556 0.031 0.000 0.302 459 H C 1.861 177.213 175.328 0.040 0.000 1.078 459 H CA 1.892 57.985 56.048 0.075 0.000 1.323 459 H CB 0.081 29.888 29.762 0.075 0.000 1.381 459 H HN 0.164 nan 8.280 nan 0.000 0.498 460 D N 0.312 120.766 120.400 0.089 0.000 2.218 460 D HA -0.113 4.553 4.640 0.044 0.000 0.204 460 D C 1.376 177.657 176.300 -0.033 0.000 0.976 460 D CA 1.117 55.127 54.000 0.017 0.000 0.853 460 D CB -0.138 40.709 40.800 0.078 0.000 0.939 460 D HN 0.631 nan 8.370 nan 0.000 0.481 461 E N -0.141 120.044 120.200 -0.024 0.000 2.489 461 E HA 0.272 4.648 4.350 0.044 0.000 0.193 461 E C 0.555 177.102 176.600 -0.088 0.000 1.057 461 E CA 0.257 56.630 56.400 -0.045 0.000 0.866 461 E CB 0.288 29.968 29.700 -0.034 0.000 0.916 461 E HN 0.120 nan 8.360 nan 0.000 0.500 462 A N 0.635 123.383 122.820 -0.119 0.000 2.745 462 A HA -0.217 4.129 4.320 0.044 0.000 0.296 462 A C 1.429 178.919 177.584 -0.157 0.000 1.500 462 A CA 0.582 52.530 52.037 -0.149 0.000 0.766 462 A CB -2.372 16.544 19.000 -0.140 0.000 1.030 462 A HN 0.215 nan 8.150 nan 0.000 0.489 463 V N -1.945 117.847 119.914 -0.203 0.000 2.427 463 V HA -0.108 4.039 4.120 0.044 0.000 0.248 463 V C 1.276 177.038 176.094 -0.554 0.000 1.051 463 V CA 2.113 64.164 62.300 -0.414 0.000 1.048 463 V CB -0.589 30.871 31.823 -0.606 0.000 0.666 463 V HN 0.669 nan 8.190 nan 0.000 0.456 464 Y N -1.703 118.576 120.300 -0.035 0.000 2.602 464 Y HA 0.645 5.220 4.550 0.042 0.000 0.330 464 Y C -0.139 175.719 175.900 -0.071 0.000 1.114 464 Y CA -1.138 56.942 58.100 -0.034 0.000 1.182 464 Y CB 1.535 39.981 38.460 -0.023 0.000 1.305 464 Y HN -0.157 nan 8.280 nan 0.000 0.502 465 L N 4.325 125.609 121.223 0.101 0.000 2.384 465 L HA 0.501 4.868 4.340 0.044 0.000 0.261 465 L C -2.830 174.041 176.870 0.001 0.000 1.024 465 L CA -2.044 52.799 54.840 0.005 0.000 0.899 465 L CB 1.188 43.225 42.059 -0.037 0.000 1.243 465 L HN 0.354 nan 8.230 nan 0.000 0.449 466 P HA 0.163 nan 4.420 nan 0.000 0.268 466 P C 0.287 177.512 177.300 -0.125 0.000 1.204 466 P CA 0.221 63.267 63.100 -0.091 0.000 0.768 466 P CB 1.292 32.929 31.700 -0.104 0.000 0.842 467 I N -0.047 120.432 120.570 -0.152 0.000 3.345 467 I HA 0.109 4.305 4.170 0.044 0.000 0.258 467 I C 0.821 176.798 176.117 -0.233 0.000 1.134 467 I CA 0.651 61.869 61.300 -0.138 0.000 1.457 467 I CB 0.266 38.238 38.000 -0.046 0.000 1.425 467 I HN 0.303 nan 8.210 nan 0.000 0.461 468 S N -0.911 114.612 115.700 -0.295 0.000 2.537 468 S HA 0.506 5.002 4.470 0.044 0.000 0.270 468 S C -1.776 172.599 174.600 -0.376 0.000 1.142 468 S CA -0.441 57.565 58.200 -0.323 0.000 0.870 468 S CB 0.980 64.080 63.200 -0.167 0.000 1.112 468 S HN 0.071 nan 8.310 nan 0.000 0.466 469 Y N 3.539 123.802 120.300 -0.062 0.000 2.367 469 Y HA 0.502 5.077 4.550 0.041 0.000 0.342 469 Y C 0.534 176.388 175.900 -0.077 0.000 0.979 469 Y CA -1.155 56.904 58.100 -0.068 0.000 1.161 469 Y CB 0.379 38.807 38.460 -0.053 0.000 1.155 469 Y HN 0.651 nan 8.280 nan 0.000 0.503 470 I N -0.653 119.948 120.570 0.052 0.000 2.664 470 I HA 0.800 4.996 4.170 0.044 0.000 0.308 470 I C -0.025 176.058 176.117 -0.058 0.000 0.984 470 I CA -0.408 60.871 61.300 -0.034 0.000 1.213 470 I CB 1.729 39.686 38.000 -0.071 0.000 1.379 470 I HN 0.301 nan 8.210 nan 0.000 0.501 471 S N 3.486 119.117 115.700 -0.115 0.000 2.648 471 S HA 0.650 5.146 4.470 0.044 0.000 0.305 471 S C -0.376 174.090 174.600 -0.223 0.000 1.094 471 S CA -0.635 57.466 58.200 -0.165 0.000 0.983 471 S CB 1.438 64.538 63.200 -0.166 0.000 1.101 471 S HN 0.690 nan 8.310 nan 0.000 0.514 472 M N 2.232 121.657 119.600 -0.290 0.000 2.242 472 M HA 0.430 4.937 4.480 0.044 0.000 0.344 472 M C -0.816 175.268 176.300 -0.360 0.000 1.140 472 M CA 0.699 55.793 55.300 -0.343 0.000 1.160 472 M CB 0.022 32.357 32.600 -0.441 0.000 1.491 472 M HN 0.572 nan 8.290 nan 0.000 0.459 473 M N 3.084 122.462 119.600 -0.371 0.000 2.518 473 M HA 0.687 5.193 4.480 0.044 0.000 0.300 473 M C -1.383 174.772 176.300 -0.241 0.000 1.175 473 M CA -1.041 54.048 55.300 -0.352 0.000 0.890 473 M CB 2.103 34.311 32.600 -0.653 0.000 1.710 473 M HN 0.299 nan 8.290 nan 0.000 0.453 474 V N 2.209 122.102 119.914 -0.034 0.000 2.709 474 V HA 0.666 4.812 4.120 0.044 0.000 0.308 474 V C -0.865 175.279 176.094 0.084 0.000 1.062 474 V CA -0.761 61.539 62.300 0.001 0.000 0.901 474 V CB 2.487 34.323 31.823 0.022 0.000 1.003 474 V HN 0.687 nan 8.190 nan 0.000 0.425 475 V N 3.433 123.335 119.914 -0.019 0.000 2.531 475 V HA 0.845 4.992 4.120 0.044 0.000 0.301 475 V C -0.243 175.677 176.094 -0.290 0.000 1.034 475 V CA -0.308 61.847 62.300 -0.241 0.000 0.865 475 V CB 2.014 33.569 31.823 -0.446 0.000 0.995 475 V HN 1.063 nan 8.190 nan 0.000 0.424 476 S N 3.227 118.839 115.700 -0.147 0.000 2.556 476 S HA 0.609 5.106 4.470 0.044 0.000 0.271 476 S C -1.021 173.790 174.600 0.352 0.000 1.135 476 S CA -1.205 57.088 58.200 0.154 0.000 0.858 476 S CB 1.761 65.079 63.200 0.197 0.000 1.114 476 S HN 0.546 nan 8.310 nan 0.000 0.468 477 K N 1.653 122.277 120.400 0.373 0.000 2.451 477 K HA 0.140 4.487 4.320 0.044 0.000 0.280 477 K C -1.840 174.847 176.600 0.144 0.000 1.020 477 K CA -1.442 54.971 56.287 0.210 0.000 1.008 477 K CB 0.190 32.733 32.500 0.072 0.000 0.917 477 K HN 0.371 nan 8.250 nan 0.000 0.478 478 P HA -0.186 nan 4.420 nan 0.000 0.217 478 P C 0.282 177.577 177.300 -0.010 0.000 1.148 478 P CA 1.205 64.335 63.100 0.050 0.000 0.828 478 P CB 0.280 32.018 31.700 0.063 0.000 0.783 479 E N -0.644 119.561 120.200 0.009 0.000 2.209 479 E HA -0.142 4.235 4.350 0.044 0.000 0.196 479 E C 1.835 178.429 176.600 -0.010 0.000 0.993 479 E CA 0.837 57.234 56.400 -0.005 0.000 0.819 479 E CB -1.235 28.465 29.700 -0.001 0.000 0.745 479 E HN 0.309 nan 8.360 nan 0.000 0.477 480 L N -0.611 120.612 121.223 -0.001 0.000 2.291 480 L HA 0.075 4.441 4.340 0.044 0.000 0.214 480 L C 1.232 178.080 176.870 -0.036 0.000 1.120 480 L CA 0.455 55.296 54.840 0.001 0.000 0.799 480 L CB -0.764 41.316 42.059 0.035 0.000 0.925 480 L HN 0.317 nan 8.230 nan 0.000 0.446 481 G N 0.471 109.214 108.800 -0.096 0.000 2.681 481 G HA2 -0.321 3.665 3.960 0.044 0.000 0.220 481 G HA3 -0.321 3.665 3.960 0.044 0.000 0.220 481 G C -0.322 174.444 174.900 -0.223 0.000 1.353 481 G CA -0.185 44.823 45.100 -0.153 0.000 0.872 481 G HN 0.366 nan 8.290 nan 0.000 0.557 482 N N -0.007 118.587 118.700 -0.177 0.000 2.454 482 N HA 0.338 5.104 4.740 0.044 0.000 0.260 482 N C 0.372 175.847 175.510 -0.058 0.000 1.218 482 N CA -0.163 52.820 53.050 -0.111 0.000 0.904 482 N CB 0.170 38.621 38.487 -0.059 0.000 1.065 482 N HN 0.550 nan 8.380 nan 0.000 0.462 483 I N 5.164 125.721 120.570 -0.022 0.000 2.312 483 I HA 0.337 4.534 4.170 0.044 0.000 0.290 483 I C -2.010 173.969 176.117 -0.230 0.000 1.008 483 I CA -2.383 58.886 61.300 -0.052 0.000 1.226 483 I CB 0.669 38.702 38.000 0.055 0.000 1.371 483 I HN 0.511 nan 8.210 nan 0.000 0.468 484 P HA 0.284 nan 4.420 nan 0.000 0.274 484 P C -1.235 175.909 177.300 -0.258 0.000 1.246 484 P CA -0.105 62.839 63.100 -0.260 0.000 0.795 484 P CB 0.519 32.166 31.700 -0.089 0.000 1.006 485 Y N -0.807 119.569 120.300 0.127 0.000 2.457 485 Y HA 0.588 5.165 4.550 0.045 0.000 0.333 485 Y C 0.871 176.836 175.900 0.108 0.000 1.119 485 Y CA -1.326 56.876 58.100 0.170 0.000 1.143 485 Y CB 1.293 39.822 38.460 0.115 0.000 1.230 485 Y HN 0.343 nan 8.280 nan 0.000 0.469 486 A N 2.732 125.722 122.820 0.284 0.000 2.302 486 A HA 0.421 4.767 4.320 0.044 0.000 0.285 486 A C -1.841 175.854 177.584 0.186 0.000 1.105 486 A CA -1.524 50.613 52.037 0.166 0.000 0.816 486 A CB 0.307 19.370 19.000 0.105 0.000 1.067 486 A HN 0.647 nan 8.150 nan 0.000 0.489 487 P HA -0.054 nan 4.420 nan 0.000 0.216 487 P C -0.007 177.484 177.300 0.319 0.000 1.150 487 P CA 1.001 64.225 63.100 0.206 0.000 0.837 487 P CB -0.029 31.737 31.700 0.109 0.000 0.786 488 I N -0.376 120.354 120.570 0.266 0.000 2.352 488 I HA 0.142 4.339 4.170 0.044 0.000 0.290 488 I C 1.519 177.749 176.117 0.189 0.000 1.036 488 I CA -0.570 60.849 61.300 0.198 0.000 1.336 488 I CB 1.376 39.456 38.000 0.134 0.000 1.407 488 I HN -0.097 nan 8.210 nan 0.000 0.497 489 A N 4.432 127.367 122.820 0.191 0.000 2.024 489 A HA -0.182 4.164 4.320 0.044 0.000 0.220 489 A C 2.061 179.755 177.584 0.183 0.000 1.164 489 A CA 2.277 54.415 52.037 0.169 0.000 0.643 489 A CB -0.781 18.305 19.000 0.143 0.000 0.806 489 A HN 0.829 nan 8.150 nan 0.000 0.451 490 T N -2.427 112.243 114.554 0.193 0.000 3.107 490 T HA 0.203 4.579 4.350 0.044 0.000 0.249 490 T C 0.387 175.196 174.700 0.182 0.000 1.096 490 T CA 0.100 62.311 62.100 0.186 0.000 1.012 490 T CB -0.066 68.894 68.868 0.154 0.000 0.977 490 T HN 0.552 nan 8.240 nan 0.000 0.527 491 E N 0.744 121.036 120.200 0.153 0.000 2.222 491 E HA 0.606 4.983 4.350 0.044 0.000 0.272 491 E C -0.839 175.756 176.600 -0.007 0.000 0.982 491 E CA -0.813 55.643 56.400 0.092 0.000 0.842 491 E CB 1.823 31.569 29.700 0.077 0.000 1.144 491 E HN 0.362 nan 8.360 nan 0.000 0.397 492 I N 3.061 123.525 120.570 -0.177 0.000 2.410 492 I HA 0.215 4.411 4.170 0.044 0.000 0.286 492 I C -2.103 173.661 176.117 -0.589 0.000 1.009 492 I CA -2.134 58.759 61.300 -0.679 0.000 1.111 492 I CB 1.884 39.225 38.000 -1.099 0.000 1.262 492 I HN 0.235 nan 8.210 nan 0.000 0.443 493 P HA 0.157 nan 4.420 nan 0.000 0.220 493 P C 0.628 177.825 177.300 -0.172 0.000 1.806 493 P CA -0.168 62.814 63.100 -0.197 0.000 0.976 493 P CB -0.277 31.370 31.700 -0.088 0.000 1.952 494 F N 1.823 121.749 119.950 -0.039 0.000 2.192 494 F HA -0.203 4.350 4.527 0.044 0.000 0.301 494 F C 2.380 178.347 175.800 0.279 0.000 1.079 494 F CA 1.271 59.262 58.000 -0.015 0.000 1.303 494 F CB -0.528 38.263 39.000 -0.347 0.000 1.024 494 F HN 0.187 nan 8.300 nan 0.000 0.494 495 E N 0.137 120.685 120.200 0.581 0.000 2.478 495 E HA -0.159 4.217 4.350 0.044 0.000 0.198 495 E C 1.238 177.947 176.600 0.182 0.000 1.046 495 E CA 0.775 57.407 56.400 0.386 0.000 0.870 495 E CB -0.432 29.353 29.700 0.141 0.000 0.818 495 E HN 0.454 nan 8.360 nan 0.000 0.527 496 Q N 0.436 120.319 119.800 0.139 0.000 2.356 496 Q HA 0.285 4.651 4.340 0.044 0.000 0.205 496 Q C 0.796 176.829 176.000 0.055 0.000 0.901 496 Q CA -0.139 55.707 55.803 0.072 0.000 0.938 496 Q CB 0.652 29.414 28.738 0.039 0.000 1.081 496 Q HN 0.365 nan 8.270 nan 0.000 0.517 497 I N 1.848 122.465 120.570 0.079 0.000 2.598 497 I HA -0.024 4.173 4.170 0.044 0.000 0.284 497 I C 0.556 176.712 176.117 0.066 0.000 1.140 497 I CA 0.581 61.918 61.300 0.061 0.000 1.420 497 I CB 0.293 38.341 38.000 0.081 0.000 1.387 497 I HN -0.245 nan 8.210 nan 0.000 0.553 498 K N 8.277 128.697 120.400 0.034 0.000 2.756 498 K HA 0.331 4.677 4.320 0.044 0.000 0.218 498 K C -2.078 174.529 176.600 0.011 0.000 1.057 498 K CA -1.234 55.069 56.287 0.027 0.000 1.056 498 K CB 1.375 33.887 32.500 0.020 0.000 1.235 498 K HN 0.217 nan 8.250 nan 0.000 0.547 499 P HA -0.082 nan 4.420 nan 0.000 0.218 499 P C -0.166 177.133 177.300 -0.002 0.000 1.149 499 P CA 0.189 63.290 63.100 0.002 0.000 0.817 499 P CB 0.238 31.944 31.700 0.010 0.000 0.785 500 V N 0.000 119.917 119.914 0.005 0.000 2.409 500 V HA 0.000 4.146 4.120 0.044 0.000 0.244 500 V CA 0.000 62.301 62.300 0.002 0.000 1.235 500 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 500 V HN 0.000 nan 8.190 nan 0.000 0.556