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 1ex9_1_A DATA FIRST_RESID 1 DATA SEQUENCE STYTQTKYPI VLAHGMLGFD NILGVDYWFG IPSALRRDGA QVYVTEVSQL DATA SEQUENCE DTSEVRGEQL LQQVEEIVAL SGQPKVNLIG HSHGGPTIRY VAAVRPDLIA DATA SEQUENCE SATSVGAPHK GSDTADFLRQ IPPGSAGEAV LSGLVNSLGA LISFLSSGST DATA SEQUENCE GTQNSLGSLE SLNSEGAARF NAKYPQGIPT SAcGEGAYKV NGVSYYSWSG DATA SEQUENCE SSPLTNFLDP SDAFLGASSL TFKNGTANDG LVGTcSSHLG MVIRDNYRMN DATA SEQUENCE HLDEVNQVFG LTSLFETSPV SVYRQHANRL KNASL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.624 174.600 0.040 0.000 1.055 1 S CA 0.000 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.226 63.200 0.043 0.000 0.593 2 T N -1.544 113.045 114.554 0.059 0.000 3.084 2 T HA 0.216 4.563 4.350 -0.004 0.000 0.270 2 T C 1.072 175.807 174.700 0.059 0.000 1.008 2 T CA -0.038 62.085 62.100 0.039 0.000 0.900 2 T CB -0.388 68.488 68.868 0.013 0.000 1.084 2 T HN 0.482 nan 8.240 nan 0.000 0.538 3 Y N 3.775 124.057 120.300 -0.030 0.000 2.181 3 Y HA -0.197 4.351 4.550 -0.004 0.000 0.284 3 Y C 2.165 178.044 175.900 -0.035 0.000 1.179 3 Y CA 2.174 60.255 58.100 -0.031 0.000 1.179 3 Y CB -0.206 38.237 38.460 -0.027 0.000 0.973 3 Y HN 0.460 nan 8.280 nan 0.000 0.519 4 T N -2.264 112.294 114.554 0.006 0.000 3.174 4 T HA 0.146 4.494 4.350 -0.004 0.000 0.269 4 T C 0.312 174.973 174.700 -0.064 0.000 1.017 4 T CA -0.452 61.608 62.100 -0.068 0.000 0.899 4 T CB -0.160 68.721 68.868 0.022 0.000 1.077 4 T HN 0.293 nan 8.240 nan 0.000 0.552 5 Q N 3.279 123.042 119.800 -0.061 0.000 2.369 5 Q HA 0.274 4.611 4.340 -0.004 0.000 0.247 5 Q C -0.424 175.526 176.000 -0.083 0.000 1.083 5 Q CA -0.279 55.490 55.803 -0.056 0.000 0.905 5 Q CB 0.256 28.970 28.738 -0.040 0.000 1.305 5 Q HN 0.583 nan 8.270 nan 0.000 0.465 6 T N 0.181 114.690 114.554 -0.075 0.000 2.909 6 T HA 0.203 4.550 4.350 -0.004 0.000 0.286 6 T C 0.863 175.499 174.700 -0.106 0.000 1.002 6 T CA -0.897 61.149 62.100 -0.090 0.000 1.074 6 T CB 1.858 70.694 68.868 -0.054 0.000 0.984 6 T HN 0.599 nan 8.240 nan 0.000 0.495 7 K N 0.631 120.910 120.400 -0.202 0.000 2.057 7 K HA -0.078 4.239 4.320 -0.004 0.000 0.207 7 K C -0.399 176.018 176.600 -0.306 0.000 1.049 7 K CA 1.032 57.114 56.287 -0.342 0.000 0.931 7 K CB -0.054 32.081 32.500 -0.607 0.000 0.714 7 K HN 0.647 nan 8.250 nan 0.000 0.440 8 Y N 0.841 121.135 120.300 -0.012 0.000 2.361 8 Y HA 0.336 4.883 4.550 -0.005 0.000 0.332 8 Y C -2.221 173.685 175.900 0.011 0.000 1.101 8 Y CA -3.561 54.537 58.100 -0.004 0.000 1.137 8 Y CB 0.775 39.226 38.460 -0.014 0.000 1.207 8 Y HN 0.040 nan 8.280 nan 0.000 0.463 9 P HA 0.112 nan 4.420 nan 0.000 0.269 9 P C -0.477 176.910 177.300 0.145 0.000 1.209 9 P CA 0.117 63.331 63.100 0.190 0.000 0.776 9 P CB 0.606 32.467 31.700 0.267 0.000 0.876 10 I N 2.472 123.114 120.570 0.121 0.000 2.352 10 I HA 0.151 4.318 4.170 -0.004 0.000 0.290 10 I C -0.193 175.963 176.117 0.064 0.000 1.036 10 I CA -0.425 60.913 61.300 0.063 0.000 1.336 10 I CB 0.861 38.870 38.000 0.016 0.000 1.407 10 I HN -0.031 nan 8.210 nan 0.000 0.497 11 V N 7.993 127.922 119.914 0.025 0.000 2.357 11 V HA 0.343 4.461 4.120 -0.004 0.000 0.284 11 V C 0.088 176.132 176.094 -0.085 0.000 1.018 11 V CA -0.571 61.731 62.300 0.003 0.000 0.841 11 V CB 1.519 33.339 31.823 -0.004 0.000 0.991 11 V HN 0.477 nan 8.190 nan 0.000 0.437 12 L N 4.718 125.821 121.223 -0.200 0.000 2.265 12 L HA 0.740 5.077 4.340 -0.004 0.000 0.288 12 L C 0.431 177.266 176.870 -0.059 0.000 1.058 12 L CA -0.213 54.374 54.840 -0.421 0.000 0.809 12 L CB 1.305 42.695 42.059 -1.115 0.000 1.179 12 L HN 0.713 nan 8.230 nan 0.000 0.429 13 A N 2.333 125.252 122.820 0.164 0.000 2.291 13 A HA 0.550 4.868 4.320 -0.004 0.000 0.311 13 A C -0.409 177.375 177.584 0.333 0.000 1.224 13 A CA -0.701 51.433 52.037 0.161 0.000 0.821 13 A CB 0.217 19.230 19.000 0.022 0.000 1.172 13 A HN 0.862 nan 8.150 nan 0.000 0.494 14 H N 1.232 120.395 119.070 0.155 0.000 2.660 14 H HA 0.638 5.192 4.556 -0.004 0.000 0.374 14 H C 0.750 175.976 175.328 -0.170 0.000 1.291 14 H CA 0.132 55.993 56.048 -0.311 0.000 1.437 14 H CB 0.391 29.535 29.762 -1.029 0.000 1.509 14 H HN 0.572 nan 8.280 nan 0.000 0.614 15 G N -0.249 108.605 108.800 0.091 0.000 2.543 15 G HA2 0.259 4.217 3.960 -0.004 0.000 0.267 15 G HA3 0.259 4.217 3.960 -0.004 0.000 0.267 15 G C -0.250 174.808 174.900 0.262 0.000 1.406 15 G CA -0.951 44.258 45.100 0.181 0.000 1.048 15 G HN 0.891 nan 8.290 nan 0.000 0.548 16 M N 0.240 119.991 119.600 0.252 0.000 2.248 16 M HA 0.215 4.693 4.480 -0.004 0.000 0.345 16 M C 0.318 176.728 176.300 0.184 0.000 1.243 16 M CA 0.408 55.844 55.300 0.227 0.000 1.090 16 M CB -0.121 32.576 32.600 0.162 0.000 1.683 16 M HN 0.552 nan 8.290 nan 0.000 0.450 17 L N 3.651 124.963 121.223 0.149 0.000 3.843 17 L HA -0.235 4.102 4.340 -0.004 0.000 0.411 17 L C 0.555 177.514 176.870 0.148 0.000 1.205 17 L CA 0.476 55.390 54.840 0.124 0.000 0.945 17 L CB -2.360 39.764 42.059 0.108 0.000 1.929 17 L HN 0.991 nan 8.230 nan 0.000 0.934 18 G N -0.465 108.344 108.800 0.015 0.000 2.531 18 G HA2 0.763 4.720 3.960 -0.004 0.000 0.313 18 G HA3 0.763 4.720 3.960 -0.004 0.000 0.313 18 G C -0.739 173.724 174.900 -0.728 0.000 1.238 18 G CA -0.034 44.836 45.100 -0.383 0.000 0.994 18 G HN 0.256 nan 8.290 nan 0.000 0.493 19 F N -2.453 116.866 119.950 -1.050 0.000 2.831 19 F HA 0.504 5.029 4.527 -0.004 0.000 0.318 19 F C 0.366 175.984 175.800 -0.304 0.000 1.174 19 F CA -0.714 56.919 58.000 -0.611 0.000 0.918 19 F CB 0.926 39.810 39.000 -0.194 0.000 1.364 19 F HN 0.461 nan 8.300 nan 0.000 0.475 20 D N -0.369 120.141 120.400 0.184 0.000 2.269 20 D HA 0.150 4.788 4.640 -0.004 0.000 0.220 20 D C -0.288 176.231 176.300 0.365 0.000 0.962 20 D CA 0.913 55.056 54.000 0.239 0.000 0.884 20 D CB 0.123 41.055 40.800 0.220 0.000 1.023 20 D HN 0.515 nan 8.370 nan 0.000 0.484 21 N N -0.371 118.654 118.700 0.541 0.000 2.929 21 N HA 0.174 4.911 4.740 -0.004 0.000 0.245 21 N C -1.911 173.748 175.510 0.250 0.000 1.081 21 N CA -0.370 52.936 53.050 0.427 0.000 1.048 21 N CB 1.391 40.015 38.487 0.228 0.000 1.629 21 N HN -0.022 nan 8.380 nan 0.000 0.598 22 I N 4.628 125.282 120.570 0.139 0.000 2.420 22 I HA 0.297 4.465 4.170 -0.004 0.000 0.282 22 I C 0.781 176.892 176.117 -0.010 0.000 1.019 22 I CA -0.570 60.669 61.300 -0.100 0.000 1.130 22 I CB 0.962 38.703 38.000 -0.430 0.000 1.262 22 I HN 0.624 nan 8.210 nan 0.000 0.454 23 L N 6.885 128.099 121.223 -0.015 0.000 3.742 23 L HA -0.332 4.006 4.340 -0.004 0.000 0.431 23 L C 1.150 178.041 176.870 0.036 0.000 1.220 23 L CA 0.823 55.662 54.840 -0.002 0.000 0.863 23 L CB -1.760 40.289 42.059 -0.017 0.000 1.751 23 L HN 1.092 nan 8.230 nan 0.000 0.922 24 G N -2.516 106.324 108.800 0.066 0.000 2.284 24 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.216 24 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.216 24 G C 0.124 175.116 174.900 0.153 0.000 1.009 24 G CA -0.175 44.973 45.100 0.081 0.000 0.625 24 G HN 0.239 nan 8.290 nan 0.000 0.501 25 V N 3.002 123.046 119.914 0.215 0.000 2.408 25 V HA 0.407 4.525 4.120 -0.004 0.000 0.267 25 V C -0.039 176.335 176.094 0.465 0.000 1.047 25 V CA -0.652 61.875 62.300 0.378 0.000 0.937 25 V CB 1.381 33.451 31.823 0.410 0.000 0.999 25 V HN 0.293 nan 8.190 nan 0.000 0.472 26 D N 2.423 123.089 120.400 0.443 0.000 2.304 26 D HA 0.105 4.742 4.640 -0.004 0.000 0.247 26 D C 0.489 176.986 176.300 0.328 0.000 1.089 26 D CA -0.155 54.072 54.000 0.378 0.000 0.910 26 D CB 1.630 42.569 40.800 0.233 0.000 1.199 26 D HN 0.613 nan 8.370 nan 0.000 0.426 27 Y N 1.219 121.443 120.300 -0.126 0.000 2.220 27 Y HA -0.091 4.456 4.550 -0.005 0.000 0.291 27 Y C 0.411 176.050 175.900 -0.436 0.000 1.129 27 Y CA 0.912 58.601 58.100 -0.685 0.000 1.161 27 Y CB 0.170 37.904 38.460 -1.210 0.000 0.997 27 Y HN 0.380 nan 8.280 nan 0.000 0.522 28 W N 1.223 122.522 121.300 -0.001 0.000 1.912 28 W HA 0.199 4.856 4.660 -0.005 0.000 0.399 28 W C -0.803 175.682 176.519 -0.057 0.000 0.800 28 W CA -1.213 56.076 57.345 -0.092 0.000 1.593 28 W CB -0.859 28.543 29.460 -0.097 0.000 1.769 28 W HN -0.123 nan 8.180 nan 0.000 0.281 29 F N 2.612 122.549 119.950 -0.021 0.000 2.538 29 F HA 0.316 4.840 4.527 -0.004 0.000 0.382 29 F C 1.470 177.284 175.800 0.025 0.000 1.069 29 F CA 1.253 59.268 58.000 0.025 0.000 1.138 29 F CB 0.314 39.322 39.000 0.013 0.000 1.068 29 F HN 0.616 nan 8.300 nan 0.000 0.556 30 G N 5.267 113.799 108.800 -0.448 0.000 2.168 30 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.257 30 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.257 30 G C 0.950 175.760 174.900 -0.149 0.000 0.997 30 G CA 0.712 45.605 45.100 -0.346 0.000 0.708 30 G HN 0.688 nan 8.290 nan 0.000 0.520 31 I N 0.614 121.117 120.570 -0.111 0.000 2.512 31 I HA 0.048 4.216 4.170 -0.004 0.000 0.247 31 I C 0.251 176.281 176.117 -0.145 0.000 1.094 31 I CA 0.692 61.904 61.300 -0.146 0.000 1.427 31 I CB -0.521 37.314 38.000 -0.276 0.000 1.149 31 I HN 0.061 nan 8.210 nan 0.000 0.438 32 P HA -0.151 nan 4.420 nan 0.000 0.216 32 P C 1.713 178.949 177.300 -0.108 0.000 1.150 32 P CA 1.878 64.896 63.100 -0.138 0.000 0.837 32 P CB -0.224 31.402 31.700 -0.124 0.000 0.786 33 S N 0.112 115.750 115.700 -0.103 0.000 2.368 33 S HA -0.088 4.379 4.470 -0.004 0.000 0.224 33 S C 2.206 176.764 174.600 -0.070 0.000 1.029 33 S CA 1.209 59.354 58.200 -0.092 0.000 0.988 33 S CB -1.544 61.590 63.200 -0.110 0.000 0.838 33 S HN 0.152 nan 8.310 nan 0.000 0.462 34 A N 1.499 124.280 122.820 -0.065 0.000 1.969 34 A HA 0.269 4.586 4.320 -0.004 0.000 0.218 34 A C 2.282 179.862 177.584 -0.006 0.000 1.169 34 A CA 0.977 52.995 52.037 -0.031 0.000 0.635 34 A CB -0.670 18.320 19.000 -0.016 0.000 0.810 34 A HN 0.526 nan 8.150 nan 0.000 0.445 35 L N -1.502 119.708 121.223 -0.022 0.000 2.095 35 L HA -0.057 4.280 4.340 -0.004 0.000 0.204 35 L C 2.798 179.655 176.870 -0.022 0.000 1.080 35 L CA 0.951 55.786 54.840 -0.008 0.000 0.759 35 L CB -0.340 41.700 42.059 -0.033 0.000 0.914 35 L HN 0.316 nan 8.230 nan 0.000 0.439 36 R N -0.583 119.888 120.500 -0.047 0.000 2.115 36 R HA -0.109 4.228 4.340 -0.004 0.000 0.230 36 R C 2.376 178.654 176.300 -0.035 0.000 1.111 36 R CA 0.638 56.706 56.100 -0.054 0.000 0.976 36 R CB -0.202 30.053 30.300 -0.076 0.000 0.870 36 R HN 0.214 nan 8.270 nan 0.000 0.445 37 R N 0.929 121.413 120.500 -0.028 0.000 2.103 37 R HA -0.153 4.185 4.340 -0.004 0.000 0.242 37 R C 0.151 176.449 176.300 -0.004 0.000 1.142 37 R CA 1.678 57.766 56.100 -0.020 0.000 0.960 37 R CB -0.015 30.275 30.300 -0.018 0.000 0.858 37 R HN 0.166 nan 8.270 nan 0.000 0.439 38 D N -1.671 118.739 120.400 0.016 0.000 2.615 38 D HA 0.189 4.826 4.640 -0.004 0.000 0.236 38 D C 0.567 176.882 176.300 0.025 0.000 1.233 38 D CA 0.679 54.703 54.000 0.040 0.000 0.829 38 D CB 1.013 41.876 40.800 0.104 0.000 1.024 38 D HN 0.551 nan 8.370 nan 0.000 0.490 39 G N 0.485 109.284 108.800 -0.001 0.000 2.231 39 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.206 39 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.206 39 G C 0.612 175.497 174.900 -0.024 0.000 0.996 39 G CA -0.092 44.999 45.100 -0.014 0.000 0.645 39 G HN 0.548 nan 8.290 nan 0.000 0.498 40 A N 0.693 123.498 122.820 -0.025 0.000 2.425 40 A HA 0.615 4.933 4.320 -0.004 0.000 0.249 40 A C 0.462 178.020 177.584 -0.042 0.000 1.084 40 A CA 0.269 52.289 52.037 -0.028 0.000 0.781 40 A CB 0.374 19.358 19.000 -0.027 0.000 1.019 40 A HN 0.255 nan 8.150 nan 0.000 0.490 41 Q N 1.492 121.279 119.800 -0.021 0.000 2.349 41 Q HA 0.379 4.716 4.340 -0.004 0.000 0.254 41 Q C -0.901 175.066 176.000 -0.056 0.000 0.980 41 Q CA 0.006 55.781 55.803 -0.047 0.000 0.924 41 Q CB 1.267 30.044 28.738 0.065 0.000 1.209 41 Q HN 0.457 nan 8.270 nan 0.000 0.445 42 V N 4.380 124.176 119.914 -0.196 0.000 2.459 42 V HA 0.382 4.499 4.120 -0.004 0.000 0.295 42 V C -0.945 174.952 176.094 -0.329 0.000 1.029 42 V CA -0.739 61.462 62.300 -0.166 0.000 0.874 42 V CB 1.105 32.831 31.823 -0.162 0.000 0.985 42 V HN 0.556 nan 8.190 nan 0.000 0.438 43 Y N 2.865 123.115 120.300 -0.084 0.000 2.326 43 Y HA 0.556 5.104 4.550 -0.004 0.000 0.331 43 Y C -0.032 175.810 175.900 -0.097 0.000 0.962 43 Y CA -0.866 57.194 58.100 -0.066 0.000 1.167 43 Y CB 2.049 40.483 38.460 -0.044 0.000 1.148 43 Y HN 0.384 nan 8.280 nan 0.000 0.463 44 V N 3.770 123.706 119.914 0.036 0.000 2.348 44 V HA 0.330 4.448 4.120 -0.004 0.000 0.270 44 V C 0.204 176.357 176.094 0.099 0.000 1.037 44 V CA -0.781 61.529 62.300 0.017 0.000 0.872 44 V CB 0.721 32.563 31.823 0.031 0.000 1.002 44 V HN 0.862 nan 8.190 nan 0.000 0.464 45 T N 1.466 116.079 114.554 0.098 0.000 2.934 45 T HA 0.654 5.002 4.350 -0.004 0.000 0.283 45 T C -0.465 174.330 174.700 0.160 0.000 1.005 45 T CA -0.718 61.441 62.100 0.097 0.000 1.041 45 T CB 2.152 71.040 68.868 0.033 0.000 1.042 45 T HN 0.699 nan 8.240 nan 0.000 0.505 46 E N 0.863 121.151 120.200 0.146 0.000 2.191 46 E HA 0.604 4.951 4.350 -0.004 0.000 0.263 46 E C -1.483 175.210 176.600 0.154 0.000 0.881 46 E CA -0.812 55.735 56.400 0.244 0.000 0.757 46 E CB 1.699 31.514 29.700 0.191 0.000 1.147 46 E HN 0.533 nan 8.360 nan 0.000 0.414 47 V N 2.754 122.786 119.914 0.197 0.000 3.113 47 V HA 0.382 4.499 4.120 -0.004 0.000 0.316 47 V C -0.270 175.906 176.094 0.137 0.000 1.125 47 V CA -0.701 61.604 62.300 0.009 0.000 1.026 47 V CB 2.243 33.916 31.823 -0.251 0.000 1.080 47 V HN 0.777 nan 8.190 nan 0.000 0.444 48 S N 1.311 117.040 115.700 0.049 0.000 2.544 48 S HA 0.003 4.471 4.470 -0.004 0.000 0.290 48 S C 0.878 175.550 174.600 0.121 0.000 1.276 48 S CA 0.081 58.323 58.200 0.069 0.000 1.075 48 S CB 0.796 64.007 63.200 0.019 0.000 0.849 48 S HN 0.730 nan 8.310 nan 0.000 0.494 49 Q N 3.481 123.363 119.800 0.137 0.000 2.061 49 Q HA 0.108 4.446 4.340 -0.004 0.000 0.204 49 Q C -0.121 175.957 176.000 0.131 0.000 0.984 49 Q CA 1.505 57.394 55.803 0.144 0.000 0.846 49 Q CB -0.066 28.729 28.738 0.095 0.000 0.902 49 Q HN 0.714 nan 8.270 nan 0.000 0.421 50 L N 0.773 122.054 121.223 0.097 0.000 2.415 50 L HA 0.489 4.826 4.340 -0.004 0.000 0.268 50 L C -0.951 175.962 176.870 0.072 0.000 0.984 50 L CA -0.629 54.267 54.840 0.093 0.000 0.853 50 L CB 1.576 43.677 42.059 0.070 0.000 1.215 50 L HN 0.006 nan 8.230 nan 0.000 0.419 51 D N -0.026 120.426 120.400 0.087 0.000 2.809 51 D HA 0.161 4.799 4.640 -0.004 0.000 0.336 51 D C -0.717 175.640 176.300 0.094 0.000 1.367 51 D CA -0.189 53.845 54.000 0.058 0.000 0.815 51 D CB 1.709 42.517 40.800 0.014 0.000 1.381 51 D HN 0.398 nan 8.370 nan 0.000 0.471 52 T N -1.447 113.136 114.554 0.049 0.000 2.813 52 T HA 0.313 4.661 4.350 -0.004 0.000 0.297 52 T C 1.218 175.891 174.700 -0.045 0.000 1.036 52 T CA 0.123 62.257 62.100 0.056 0.000 1.044 52 T CB 0.795 69.693 68.868 0.050 0.000 0.993 52 T HN 0.162 nan 8.240 nan 0.000 0.535 53 S N 0.485 116.145 115.700 -0.066 0.000 2.402 53 S HA -0.083 4.384 4.470 -0.004 0.000 0.229 53 S C 1.937 176.402 174.600 -0.226 0.000 1.021 53 S CA 1.054 59.078 58.200 -0.293 0.000 0.974 53 S CB -0.354 62.429 63.200 -0.695 0.000 0.800 53 S HN 0.798 nan 8.310 nan 0.000 0.484 54 E N 0.621 120.773 120.200 -0.080 0.000 2.072 54 E HA -0.064 4.283 4.350 -0.004 0.000 0.190 54 E C 2.112 178.429 176.600 -0.471 0.000 0.982 54 E CA 0.982 57.218 56.400 -0.273 0.000 0.803 54 E CB -0.175 29.557 29.700 0.054 0.000 0.755 54 E HN 0.276 nan 8.360 nan 0.000 0.453 55 V N 1.287 121.063 119.914 -0.229 0.000 2.307 55 V HA -0.231 3.886 4.120 -0.004 0.000 0.245 55 V C 2.281 178.248 176.094 -0.211 0.000 1.045 55 V CA 1.685 63.877 62.300 -0.181 0.000 1.024 55 V CB -0.426 31.346 31.823 -0.086 0.000 0.651 55 V HN 0.160 nan 8.190 nan 0.000 0.449 56 R N 0.073 120.436 120.500 -0.228 0.000 2.096 56 R HA -0.090 4.248 4.340 -0.004 0.000 0.235 56 R C 2.448 178.604 176.300 -0.240 0.000 1.127 56 R CA 1.421 57.381 56.100 -0.233 0.000 0.968 56 R CB -0.774 29.332 30.300 -0.324 0.000 0.861 56 R HN 0.594 nan 8.270 nan 0.000 0.440 57 G N 0.570 109.176 108.800 -0.323 0.000 2.408 57 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.217 57 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.217 57 G C 1.321 176.101 174.900 -0.200 0.000 1.150 57 G CA 0.626 45.571 45.100 -0.257 0.000 0.776 57 G HN 0.238 nan 8.290 nan 0.000 0.542 58 E N 0.542 120.503 120.200 -0.398 0.000 2.150 58 E HA -0.055 4.292 4.350 -0.004 0.000 0.193 58 E C 2.533 179.099 176.600 -0.056 0.000 0.985 58 E CA 1.072 57.382 56.400 -0.151 0.000 0.814 58 E CB -0.213 29.378 29.700 -0.181 0.000 0.752 58 E HN 0.584 nan 8.360 nan 0.000 0.466 59 Q N -0.663 119.084 119.800 -0.089 0.000 2.083 59 Q HA -0.066 4.271 4.340 -0.004 0.000 0.198 59 Q C 2.066 178.044 176.000 -0.038 0.000 0.969 59 Q CA 1.089 56.860 55.803 -0.052 0.000 0.838 59 Q CB -0.103 28.599 28.738 -0.061 0.000 0.900 59 Q HN 0.262 nan 8.270 nan 0.000 0.436 60 L N 0.610 121.802 121.223 -0.052 0.000 2.093 60 L HA -0.124 4.214 4.340 -0.004 0.000 0.208 60 L C 1.972 178.837 176.870 -0.009 0.000 1.085 60 L CA 1.159 55.977 54.840 -0.038 0.000 0.755 60 L CB -0.471 41.559 42.059 -0.049 0.000 0.904 60 L HN 0.205 nan 8.230 nan 0.000 0.435 61 L N -0.577 120.660 121.223 0.023 0.000 2.017 61 L HA -0.214 4.124 4.340 -0.004 0.000 0.208 61 L C 2.470 179.346 176.870 0.010 0.000 1.073 61 L CA 1.796 56.662 54.840 0.042 0.000 0.745 61 L CB -0.960 41.169 42.059 0.117 0.000 0.894 61 L HN 0.350 nan 8.230 nan 0.000 0.432 62 Q N -0.416 119.389 119.800 0.008 0.000 2.135 62 Q HA -0.248 4.089 4.340 -0.004 0.000 0.204 62 Q C 2.257 178.247 176.000 -0.016 0.000 0.981 62 Q CA 1.943 57.746 55.803 -0.001 0.000 0.856 62 Q CB -0.373 28.366 28.738 0.002 0.000 0.902 62 Q HN 0.699 nan 8.270 nan 0.000 0.425 63 Q N -0.407 119.381 119.800 -0.021 0.000 2.123 63 Q HA -0.053 4.285 4.340 -0.004 0.000 0.199 63 Q C 2.220 178.179 176.000 -0.067 0.000 0.966 63 Q CA 0.922 56.706 55.803 -0.032 0.000 0.845 63 Q CB 0.198 28.924 28.738 -0.020 0.000 0.907 63 Q HN 0.143 nan 8.270 nan 0.000 0.439 64 V N 1.133 121.008 119.914 -0.065 0.000 2.427 64 V HA -0.225 3.893 4.120 -0.004 0.000 0.248 64 V C 1.772 177.807 176.094 -0.098 0.000 1.051 64 V CA 1.726 63.969 62.300 -0.095 0.000 1.048 64 V CB -0.319 31.463 31.823 -0.068 0.000 0.666 64 V HN 0.343 nan 8.190 nan 0.000 0.456 65 E N -0.265 119.896 120.200 -0.064 0.000 2.150 65 E HA -0.258 4.089 4.350 -0.004 0.000 0.193 65 E C 2.192 178.755 176.600 -0.061 0.000 0.985 65 E CA 1.258 57.625 56.400 -0.055 0.000 0.814 65 E CB 0.007 29.689 29.700 -0.030 0.000 0.752 65 E HN 0.707 nan 8.360 nan 0.000 0.466 66 E N 0.725 120.886 120.200 -0.064 0.000 2.158 66 E HA -0.129 4.219 4.350 -0.004 0.000 0.191 66 E C 1.907 178.447 176.600 -0.101 0.000 0.982 66 E CA 0.574 56.938 56.400 -0.060 0.000 0.823 66 E CB 0.095 29.770 29.700 -0.041 0.000 0.766 66 E HN 0.197 nan 8.360 nan 0.000 0.468 67 I N 0.061 120.527 120.570 -0.173 0.000 2.353 67 I HA -0.187 3.980 4.170 -0.004 0.000 0.248 67 I C 2.183 178.162 176.117 -0.230 0.000 1.119 67 I CA 0.400 61.507 61.300 -0.322 0.000 1.417 67 I CB 0.087 37.760 38.000 -0.546 0.000 1.078 67 I HN 0.059 nan 8.210 nan 0.000 0.421 68 V N 0.817 120.635 119.914 -0.160 0.000 2.323 68 V HA -0.129 3.989 4.120 -0.004 0.000 0.244 68 V C 1.904 177.958 176.094 -0.066 0.000 1.041 68 V CA 1.711 63.947 62.300 -0.106 0.000 1.025 68 V CB -0.626 31.141 31.823 -0.094 0.000 0.656 68 V HN 0.462 nan 8.190 nan 0.000 0.451 69 A N -1.662 121.122 122.820 -0.059 0.000 2.840 69 A HA 0.490 4.808 4.320 -0.004 0.000 0.269 69 A C 1.037 178.605 177.584 -0.027 0.000 1.439 69 A CA 0.416 52.432 52.037 -0.035 0.000 1.083 69 A CB -0.087 18.896 19.000 -0.029 0.000 1.019 69 A HN 0.449 nan 8.150 nan 0.000 0.607 70 L N -1.967 119.239 121.223 -0.029 0.000 3.188 70 L HA 0.043 4.380 4.340 -0.004 0.000 0.327 70 L C 2.123 178.999 176.870 0.010 0.000 1.009 70 L CA 1.282 56.117 54.840 -0.009 0.000 1.373 70 L CB 0.039 42.092 42.059 -0.011 0.000 2.331 70 L HN 0.341 nan 8.230 nan 0.000 0.594 71 S N -0.723 114.977 115.700 0.000 0.000 2.503 71 S HA 0.316 4.784 4.470 -0.004 0.000 0.217 71 S C 1.488 176.108 174.600 0.034 0.000 0.999 71 S CA 0.593 58.816 58.200 0.038 0.000 0.914 71 S CB 0.466 63.694 63.200 0.048 0.000 0.782 71 S HN 0.650 nan 8.310 nan 0.000 0.520 72 G N 0.946 109.755 108.800 0.015 0.000 2.147 72 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.244 72 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.244 72 G C -0.282 174.639 174.900 0.036 0.000 1.005 72 G CA 0.010 45.122 45.100 0.020 0.000 0.713 72 G HN 0.534 nan 8.290 nan 0.000 0.515 73 Q N -0.509 119.313 119.800 0.036 0.000 2.307 73 Q HA 0.342 4.680 4.340 -0.004 0.000 0.262 73 Q C -1.408 174.611 176.000 0.032 0.000 0.961 73 Q CA -1.728 54.124 55.803 0.082 0.000 0.882 73 Q CB 2.297 31.105 28.738 0.117 0.000 1.264 73 Q HN 0.201 nan 8.270 nan 0.000 0.446 74 P HA -0.093 nan 4.420 nan 0.000 0.215 74 P C -0.178 177.011 177.300 -0.185 0.000 1.157 74 P CA 1.350 64.419 63.100 -0.051 0.000 0.863 74 P CB 0.609 32.299 31.700 -0.017 0.000 0.787 75 K N -0.761 119.395 120.400 -0.406 0.000 2.306 75 K HA 0.556 4.874 4.320 -0.004 0.000 0.236 75 K C -0.732 175.612 176.600 -0.428 0.000 1.013 75 K CA -1.066 54.862 56.287 -0.598 0.000 0.857 75 K CB 2.635 34.468 32.500 -1.111 0.000 1.214 75 K HN -0.213 nan 8.250 nan 0.000 0.449 76 V N -1.768 117.977 119.914 -0.282 0.000 3.114 76 V HA 0.516 4.634 4.120 -0.004 0.000 0.308 76 V C -1.276 174.787 176.094 -0.053 0.000 1.168 76 V CA -1.120 61.123 62.300 -0.094 0.000 1.015 76 V CB 2.054 33.823 31.823 -0.089 0.000 1.050 76 V HN 0.639 nan 8.190 nan 0.000 0.433 77 N N 2.677 121.394 118.700 0.030 0.000 2.457 77 N HA 0.526 5.263 4.740 -0.004 0.000 0.250 77 N C -0.885 174.648 175.510 0.038 0.000 0.982 77 N CA -0.174 52.903 53.050 0.046 0.000 0.941 77 N CB 1.772 40.305 38.487 0.076 0.000 1.120 77 N HN 0.676 nan 8.380 nan 0.000 0.505 78 L N 3.299 124.541 121.223 0.031 0.000 2.305 78 L HA 0.502 4.840 4.340 -0.004 0.000 0.281 78 L C 0.205 177.126 176.870 0.086 0.000 1.085 78 L CA -0.268 54.595 54.840 0.038 0.000 0.813 78 L CB 0.825 42.900 42.059 0.027 0.000 1.157 78 L HN 0.304 nan 8.230 nan 0.000 0.436 79 I N 2.594 123.209 120.570 0.074 0.000 2.468 79 I HA 0.443 4.611 4.170 -0.004 0.000 0.285 79 I C 0.100 176.317 176.117 0.166 0.000 1.039 79 I CA -0.321 61.050 61.300 0.118 0.000 1.074 79 I CB 2.009 40.087 38.000 0.130 0.000 1.228 79 I HN 0.619 nan 8.210 nan 0.000 0.436 80 G N 4.239 113.171 108.800 0.220 0.000 2.513 80 G HA2 0.393 4.351 3.960 -0.004 0.000 0.317 80 G HA3 0.393 4.351 3.960 -0.004 0.000 0.317 80 G C -1.623 173.470 174.900 0.321 0.000 1.277 80 G CA -0.326 44.952 45.100 0.296 0.000 0.955 80 G HN 0.653 nan 8.290 nan 0.000 0.484 81 H N 2.109 121.347 119.070 0.279 0.000 2.459 81 H HA 0.500 5.054 4.556 -0.004 0.000 0.332 81 H C 0.853 176.218 175.328 0.062 0.000 1.094 81 H CA 0.396 56.496 56.048 0.086 0.000 1.224 81 H CB 1.760 31.484 29.762 -0.064 0.000 1.449 81 H HN 0.739 nan 8.280 nan 0.000 0.484 82 S N 2.497 117.895 115.700 -0.503 0.000 4.150 82 S HA -0.384 4.083 4.470 -0.004 0.000 0.575 82 S C 1.584 176.155 174.600 -0.048 0.000 1.878 82 S CA 1.591 59.618 58.200 -0.289 0.000 4.245 82 S CB -1.729 61.311 63.200 -0.267 0.000 0.231 82 S HN 0.983 nan 8.310 nan 0.000 0.469 83 H N 1.244 120.260 119.070 -0.090 0.000 2.521 83 H HA 0.085 4.638 4.556 -0.005 0.000 0.286 83 H C 2.007 177.294 175.328 -0.068 0.000 1.034 83 H CA 0.946 56.947 56.048 -0.078 0.000 1.278 83 H CB -0.802 28.930 29.762 -0.050 0.000 1.386 83 H HN 0.509 nan 8.280 nan 0.000 0.567 84 G N -0.313 108.514 108.800 0.045 0.000 2.470 84 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.220 84 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.220 84 G C 1.663 176.607 174.900 0.074 0.000 1.121 84 G CA 0.581 45.694 45.100 0.022 0.000 0.766 84 G HN 0.480 nan 8.290 nan 0.000 0.553 85 G N 1.788 110.642 108.800 0.091 0.000 2.575 85 G HA2 -0.093 3.864 3.960 -0.004 0.000 0.215 85 G HA3 -0.093 3.864 3.960 -0.004 0.000 0.215 85 G C 0.101 175.163 174.900 0.270 0.000 1.262 85 G CA 1.204 46.423 45.100 0.199 0.000 0.807 85 G HN 0.371 nan 8.290 nan 0.000 0.567 86 P HA -0.035 nan 4.420 nan 0.000 0.221 86 P C 1.734 179.065 177.300 0.052 0.000 1.145 86 P CA 1.474 64.659 63.100 0.141 0.000 0.795 86 P CB -0.254 31.335 31.700 -0.185 0.000 0.775 87 T N 0.537 115.073 114.554 -0.030 0.000 2.812 87 T HA -0.076 4.271 4.350 -0.004 0.000 0.264 87 T C 1.770 176.509 174.700 0.065 0.000 1.042 87 T CA 1.269 63.326 62.100 -0.071 0.000 1.140 87 T CB -0.768 67.979 68.868 -0.202 0.000 0.870 87 T HN 0.276 nan 8.240 nan 0.000 0.445 88 I N -0.655 119.974 120.570 0.099 0.000 2.761 88 I HA 0.088 4.256 4.170 -0.004 0.000 0.261 88 I C 2.405 178.618 176.117 0.160 0.000 1.198 88 I CA 0.993 62.361 61.300 0.114 0.000 1.482 88 I CB -0.349 37.720 38.000 0.115 0.000 1.100 88 I HN -0.005 nan 8.210 nan 0.000 0.445 89 R N 0.076 120.718 120.500 0.235 0.000 2.115 89 R HA -0.122 4.215 4.340 -0.004 0.000 0.226 89 R C 2.280 178.661 176.300 0.135 0.000 1.100 89 R CA 1.630 57.893 56.100 0.272 0.000 0.980 89 R CB -0.514 30.005 30.300 0.364 0.000 0.875 89 R HN 0.454 nan 8.270 nan 0.000 0.445 90 Y N 1.069 121.380 120.300 0.018 0.000 2.145 90 Y HA -0.257 4.291 4.550 -0.004 0.000 0.286 90 Y C 2.015 177.809 175.900 -0.177 0.000 1.145 90 Y CA 1.550 59.487 58.100 -0.271 0.000 1.148 90 Y CB -0.207 38.175 38.460 -0.132 0.000 0.981 90 Y HN -0.241 nan 8.280 nan 0.000 0.507 91 V N 0.450 120.413 119.914 0.082 0.000 2.407 91 V HA -0.314 3.803 4.120 -0.004 0.000 0.248 91 V C 2.597 178.658 176.094 -0.056 0.000 1.055 91 V CA 1.841 64.154 62.300 0.023 0.000 1.049 91 V CB -1.572 30.292 31.823 0.069 0.000 0.662 91 V HN 0.575 nan 8.190 nan 0.000 0.455 92 A N -0.418 122.394 122.820 -0.014 0.000 2.016 92 A HA 0.155 4.473 4.320 -0.004 0.000 0.217 92 A C 2.329 179.926 177.584 0.021 0.000 1.162 92 A CA 1.561 53.599 52.037 0.002 0.000 0.662 92 A CB -0.430 18.593 19.000 0.038 0.000 0.812 92 A HN 0.527 nan 8.150 nan 0.000 0.450 93 A N -0.100 122.704 122.820 -0.027 0.000 1.874 93 A HA 0.120 4.438 4.320 -0.004 0.000 0.214 93 A C 2.265 179.805 177.584 -0.075 0.000 1.189 93 A CA 1.720 53.751 52.037 -0.011 0.000 0.615 93 A CB -1.003 18.016 19.000 0.032 0.000 0.830 93 A HN 1.028 nan 8.150 nan 0.000 0.443 94 V N -3.957 115.816 119.914 -0.235 0.000 2.488 94 V HA 0.175 4.292 4.120 -0.004 0.000 0.246 94 V C 0.869 176.892 176.094 -0.119 0.000 1.046 94 V CA 0.962 63.138 62.300 -0.208 0.000 1.053 94 V CB -0.482 31.106 31.823 -0.393 0.000 0.679 94 V HN 0.296 nan 8.190 nan 0.000 0.458 95 R N 1.435 121.869 120.500 -0.111 0.000 2.651 95 R HA 0.390 4.728 4.340 -0.004 0.000 0.282 95 R C -2.092 174.169 176.300 -0.064 0.000 1.565 95 R CA -1.926 54.132 56.100 -0.070 0.000 1.661 95 R CB 0.649 30.915 30.300 -0.058 0.000 1.189 95 R HN 0.432 nan 8.270 nan 0.000 0.621 96 P HA -0.113 nan 4.420 nan 0.000 0.229 96 P C 0.461 177.721 177.300 -0.067 0.000 1.160 96 P CA 0.834 63.905 63.100 -0.048 0.000 0.777 96 P CB 0.384 32.075 31.700 -0.015 0.000 0.814 97 D N 0.594 120.957 120.400 -0.063 0.000 2.219 97 D HA -0.120 4.518 4.640 -0.004 0.000 0.205 97 D C 1.757 177.994 176.300 -0.105 0.000 0.970 97 D CA 0.853 54.811 54.000 -0.070 0.000 0.851 97 D CB -0.823 39.945 40.800 -0.052 0.000 0.943 97 D HN 0.277 nan 8.370 nan 0.000 0.488 98 L N -0.130 121.028 121.223 -0.109 0.000 2.607 98 L HA 0.188 4.526 4.340 -0.004 0.000 0.228 98 L C 0.248 177.014 176.870 -0.174 0.000 1.123 98 L CA -0.081 54.677 54.840 -0.137 0.000 0.890 98 L CB 0.368 42.365 42.059 -0.102 0.000 1.103 98 L HN -0.089 nan 8.230 nan 0.000 0.468 99 I N -0.042 120.431 120.570 -0.162 0.000 2.406 99 I HA 0.295 4.462 4.170 -0.004 0.000 0.290 99 I C 0.965 176.969 176.117 -0.189 0.000 0.999 99 I CA -0.220 60.981 61.300 -0.166 0.000 1.124 99 I CB 1.342 39.267 38.000 -0.126 0.000 1.289 99 I HN -0.132 nan 8.210 nan 0.000 0.441 100 A N 4.902 127.602 122.820 -0.200 0.000 1.956 100 A HA 0.259 4.577 4.320 -0.004 0.000 0.212 100 A C 0.800 178.351 177.584 -0.056 0.000 1.188 100 A CA 0.847 52.805 52.037 -0.132 0.000 0.675 100 A CB 0.115 19.063 19.000 -0.086 0.000 0.845 100 A HN 0.782 nan 8.150 nan 0.000 0.455 101 S N -2.551 113.115 115.700 -0.056 0.000 2.547 101 S HA 0.690 5.157 4.470 -0.004 0.000 0.270 101 S C -0.892 173.675 174.600 -0.056 0.000 1.150 101 S CA -0.047 58.133 58.200 -0.032 0.000 0.850 101 S CB 1.331 64.640 63.200 0.183 0.000 1.118 101 S HN 1.423 nan 8.310 nan 0.000 0.461 102 A N 1.821 124.564 122.820 -0.129 0.000 2.410 102 A HA 0.745 5.062 4.320 -0.004 0.000 0.289 102 A C -0.357 177.325 177.584 0.164 0.000 1.200 102 A CA -0.627 51.392 52.037 -0.032 0.000 0.751 102 A CB 0.874 19.786 19.000 -0.148 0.000 1.161 102 A HN 0.799 nan 8.150 nan 0.000 0.459 103 T N 2.319 117.008 114.554 0.225 0.000 2.779 103 T HA 0.569 4.916 4.350 -0.004 0.000 0.280 103 T C 0.255 175.027 174.700 0.121 0.000 0.987 103 T CA -0.298 61.946 62.100 0.239 0.000 0.966 103 T CB 1.187 70.215 68.868 0.266 0.000 0.933 103 T HN 0.883 nan 8.240 nan 0.000 0.442 104 S N 1.937 117.704 115.700 0.113 0.000 2.451 104 S HA 0.675 5.142 4.470 -0.004 0.000 0.301 104 S C -0.452 174.030 174.600 -0.196 0.000 1.116 104 S CA -0.762 57.480 58.200 0.069 0.000 1.093 104 S CB 1.032 64.428 63.200 0.325 0.000 1.017 104 S HN 0.424 nan 8.310 nan 0.000 0.482 105 V N 2.802 122.546 119.914 -0.283 0.000 2.350 105 V HA 0.686 4.804 4.120 -0.004 0.000 0.285 105 V C 1.085 177.086 176.094 -0.155 0.000 1.014 105 V CA -0.067 61.922 62.300 -0.518 0.000 0.831 105 V CB 0.198 31.631 31.823 -0.649 0.000 1.000 105 V HN 1.483 nan 8.190 nan 0.000 0.433 106 G N 4.099 112.834 108.800 -0.108 0.000 2.323 106 G HA2 -0.064 3.893 3.960 -0.004 0.000 0.292 106 G HA3 -0.064 3.893 3.960 -0.004 0.000 0.292 106 G C 0.269 175.136 174.900 -0.056 0.000 1.040 106 G CA 0.207 45.303 45.100 -0.006 0.000 0.942 106 G HN 1.502 nan 8.290 nan 0.000 0.506 107 A N 0.516 123.243 122.820 -0.154 0.000 2.260 107 A HA 0.745 5.063 4.320 -0.004 0.000 0.308 107 A C -1.590 175.746 177.584 -0.414 0.000 1.254 107 A CA -1.649 50.195 52.037 -0.323 0.000 0.874 107 A CB 1.010 19.703 19.000 -0.511 0.000 1.153 107 A HN 0.127 nan 8.150 nan 0.000 0.527 108 P HA 0.066 nan 4.420 nan 0.000 0.241 108 P C 0.354 177.593 177.300 -0.102 0.000 1.760 108 P CA 0.229 63.254 63.100 -0.124 0.000 1.081 108 P CB -0.217 31.433 31.700 -0.083 0.000 1.975 109 H N 1.235 120.352 119.070 0.079 0.000 2.395 109 H HA 0.032 4.586 4.556 -0.004 0.000 0.299 109 H C 0.922 176.311 175.328 0.100 0.000 1.070 109 H CA 1.227 57.338 56.048 0.106 0.000 1.356 109 H CB 0.172 30.011 29.762 0.128 0.000 1.401 109 H HN 0.354 nan 8.280 nan 0.000 0.524 110 K N 0.289 120.800 120.400 0.184 0.000 2.498 110 K HA 0.306 4.623 4.320 -0.004 0.000 0.207 110 K C 0.124 176.765 176.600 0.069 0.000 1.033 110 K CA 0.195 56.555 56.287 0.121 0.000 1.138 110 K CB 1.232 33.793 32.500 0.102 0.000 0.860 110 K HN 0.325 nan 8.250 nan 0.000 0.490 111 G N 0.866 109.695 108.800 0.048 0.000 2.662 111 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.686 111 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.686 111 G C -1.006 173.893 174.900 -0.001 0.000 1.271 111 G CA -0.709 44.394 45.100 0.006 0.000 0.816 111 G HN 0.063 nan 8.290 nan 0.000 0.608 112 S N -0.568 115.109 115.700 -0.039 0.000 2.472 112 S HA 0.595 5.062 4.470 -0.004 0.000 0.303 112 S C 0.854 175.345 174.600 -0.181 0.000 1.099 112 S CA 0.214 58.388 58.200 -0.044 0.000 1.077 112 S CB 1.553 64.724 63.200 -0.048 0.000 1.031 112 S HN 0.519 nan 8.310 nan 0.000 0.487 113 D N 2.630 122.744 120.400 -0.477 0.000 2.269 113 D HA -0.001 4.637 4.640 -0.004 0.000 0.208 113 D C 1.632 177.675 176.300 -0.428 0.000 0.963 113 D CA 1.260 54.869 54.000 -0.651 0.000 0.864 113 D CB 0.038 40.042 40.800 -1.327 0.000 0.936 113 D HN 0.643 nan 8.370 nan 0.000 0.505 114 T N -0.371 113.972 114.554 -0.352 0.000 2.857 114 T HA -0.028 4.320 4.350 -0.004 0.000 0.266 114 T C 2.039 176.720 174.700 -0.031 0.000 1.048 114 T CA 1.090 63.090 62.100 -0.167 0.000 1.139 114 T CB -0.172 68.630 68.868 -0.109 0.000 0.874 114 T HN 0.169 nan 8.240 nan 0.000 0.455 115 A N 1.962 124.749 122.820 -0.055 0.000 1.929 115 A HA -0.075 4.243 4.320 -0.004 0.000 0.216 115 A C 2.067 179.644 177.584 -0.012 0.000 1.176 115 A CA 1.286 53.308 52.037 -0.026 0.000 0.628 115 A CB -0.493 18.474 19.000 -0.056 0.000 0.816 115 A HN 0.280 nan 8.150 nan 0.000 0.444 116 D N -1.056 119.322 120.400 -0.037 0.000 2.178 116 D HA -0.107 4.530 4.640 -0.004 0.000 0.202 116 D C 1.523 177.828 176.300 0.008 0.000 0.974 116 D CA 0.916 54.896 54.000 -0.032 0.000 0.841 116 D CB -0.374 40.385 40.800 -0.067 0.000 0.953 116 D HN 0.472 nan 8.370 nan 0.000 0.478 117 F N 1.050 120.922 119.950 -0.131 0.000 2.134 117 F HA -0.076 4.448 4.527 -0.005 0.000 0.299 117 F C 1.967 177.724 175.800 -0.071 0.000 1.097 117 F CA 0.968 58.904 58.000 -0.107 0.000 1.264 117 F CB -0.090 38.835 39.000 -0.125 0.000 1.001 117 F HN -0.119 nan 8.300 nan 0.000 0.479 118 L N -0.037 121.262 121.223 0.127 0.000 2.549 118 L HA -0.100 4.237 4.340 -0.004 0.000 0.229 118 L C 2.110 178.958 176.870 -0.035 0.000 1.158 118 L CA 0.643 55.511 54.840 0.047 0.000 0.842 118 L CB -0.555 41.549 42.059 0.075 0.000 0.952 118 L HN 0.044 nan 8.230 nan 0.000 0.452 119 R N -0.291 120.174 120.500 -0.059 0.000 2.316 119 R HA -0.089 4.249 4.340 -0.004 0.000 0.202 119 R C 1.918 178.159 176.300 -0.098 0.000 1.029 119 R CA 0.434 56.495 56.100 -0.065 0.000 1.018 119 R CB -0.070 30.197 30.300 -0.055 0.000 0.888 119 R HN 0.520 nan 8.270 nan 0.000 0.471 120 Q N 0.380 120.082 119.800 -0.163 0.000 2.291 120 Q HA -0.021 4.316 4.340 -0.004 0.000 0.205 120 Q C 0.261 176.183 176.000 -0.129 0.000 0.970 120 Q CA 0.628 56.316 55.803 -0.192 0.000 0.876 120 Q CB 0.076 28.608 28.738 -0.343 0.000 0.935 120 Q HN 0.330 nan 8.270 nan 0.000 0.455 121 I N 2.978 123.490 120.570 -0.097 0.000 2.505 121 I HA 0.062 4.229 4.170 -0.004 0.000 0.287 121 I C -2.124 173.965 176.117 -0.046 0.000 1.104 121 I CA -1.981 59.284 61.300 -0.058 0.000 1.387 121 I CB 0.408 38.388 38.000 -0.033 0.000 1.404 121 I HN -0.141 nan 8.210 nan 0.000 0.528 122 P HA 0.072 nan 4.420 nan 0.000 0.267 122 P C -2.333 174.954 177.300 -0.022 0.000 1.205 122 P CA -0.891 62.190 63.100 -0.032 0.000 0.765 122 P CB -0.215 31.468 31.700 -0.028 0.000 0.828 123 P HA -0.033 nan 4.420 nan 0.000 0.265 123 P C 0.922 178.217 177.300 -0.009 0.000 1.193 123 P CA 0.894 63.987 63.100 -0.012 0.000 0.765 123 P CB 0.313 32.007 31.700 -0.010 0.000 0.823 124 G N 2.046 110.843 108.800 -0.005 0.000 2.184 124 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.264 124 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.264 124 G C 0.432 175.329 174.900 -0.004 0.000 0.975 124 G CA 0.486 45.584 45.100 -0.004 0.000 0.642 124 G HN 0.876 nan 8.290 nan 0.000 0.536 125 S N -0.390 115.306 115.700 -0.007 0.000 2.634 125 S HA 0.735 5.202 4.470 -0.004 0.000 0.261 125 S C 1.835 176.433 174.600 -0.004 0.000 1.271 125 S CA 0.452 58.648 58.200 -0.007 0.000 0.985 125 S CB 1.518 64.712 63.200 -0.011 0.000 0.968 125 S HN 1.623 nan 8.310 nan 0.000 0.568 126 A N 0.863 123.681 122.820 -0.004 0.000 1.898 126 A HA 0.189 4.507 4.320 -0.004 0.000 0.216 126 A C 2.208 179.793 177.584 0.000 0.000 1.181 126 A CA 1.473 53.509 52.037 -0.001 0.000 0.620 126 A CB -1.820 17.179 19.000 -0.002 0.000 0.819 126 A HN 1.129 nan 8.150 nan 0.000 0.442 127 G N -0.569 108.230 108.800 -0.001 0.000 2.422 127 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.218 127 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.218 127 G C 1.480 176.383 174.900 0.004 0.000 1.146 127 G CA 1.095 46.196 45.100 0.001 0.000 0.769 127 G HN 0.660 nan 8.290 nan 0.000 0.547 128 E N 0.352 120.553 120.200 0.001 0.000 2.072 128 E HA 0.013 4.360 4.350 -0.004 0.000 0.190 128 E C 2.817 179.421 176.600 0.006 0.000 0.982 128 E CA 0.786 57.188 56.400 0.003 0.000 0.803 128 E CB -0.187 29.513 29.700 -0.001 0.000 0.755 128 E HN 0.322 nan 8.360 nan 0.000 0.453 129 A N 0.934 123.757 122.820 0.004 0.000 1.902 129 A HA -0.162 4.155 4.320 -0.004 0.000 0.217 129 A C 2.391 179.979 177.584 0.007 0.000 1.181 129 A CA 1.872 53.912 52.037 0.005 0.000 0.623 129 A CB -0.828 18.174 19.000 0.003 0.000 0.818 129 A HN 0.333 nan 8.150 nan 0.000 0.443 130 V N -2.300 117.619 119.914 0.007 0.000 2.649 130 V HA -0.035 4.082 4.120 -0.004 0.000 0.248 130 V C 2.238 178.340 176.094 0.013 0.000 1.054 130 V CA 1.657 63.962 62.300 0.009 0.000 1.073 130 V CB -0.691 31.137 31.823 0.009 0.000 0.699 130 V HN 0.365 nan 8.190 nan 0.000 0.463 131 L N 2.108 123.341 121.223 0.017 0.000 2.044 131 L HA -0.056 4.282 4.340 -0.004 0.000 0.205 131 L C 2.812 179.696 176.870 0.022 0.000 1.075 131 L CA 2.493 57.347 54.840 0.023 0.000 0.747 131 L CB -0.528 41.547 42.059 0.028 0.000 0.903 131 L HN 0.594 nan 8.230 nan 0.000 0.435 132 S N -0.871 114.840 115.700 0.018 0.000 2.368 132 S HA -0.075 4.392 4.470 -0.004 0.000 0.224 132 S C 2.124 176.734 174.600 0.016 0.000 1.029 132 S CA 0.760 58.970 58.200 0.018 0.000 0.988 132 S CB -1.620 61.589 63.200 0.015 0.000 0.838 132 S HN 0.485 nan 8.310 nan 0.000 0.462 133 G N 1.460 110.267 108.800 0.012 0.000 2.422 133 G HA2 -0.061 3.896 3.960 -0.004 0.000 0.218 133 G HA3 -0.061 3.896 3.960 -0.004 0.000 0.218 133 G C 1.452 176.357 174.900 0.008 0.000 1.146 133 G CA 0.849 45.954 45.100 0.009 0.000 0.769 133 G HN 0.478 nan 8.290 nan 0.000 0.547 134 L N 0.120 121.349 121.223 0.010 0.000 2.072 134 L HA 0.016 4.353 4.340 -0.004 0.000 0.205 134 L C 2.939 179.815 176.870 0.010 0.000 1.079 134 L CA 0.572 55.417 54.840 0.009 0.000 0.752 134 L CB -0.025 42.041 42.059 0.012 0.000 0.906 134 L HN 0.109 nan 8.230 nan 0.000 0.436 135 V N -0.119 119.804 119.914 0.016 0.000 2.515 135 V HA -0.220 3.897 4.120 -0.004 0.000 0.250 135 V C 2.111 178.217 176.094 0.021 0.000 1.058 135 V CA 1.470 63.782 62.300 0.019 0.000 1.064 135 V CB -0.767 31.073 31.823 0.028 0.000 0.675 135 V HN 0.480 nan 8.190 nan 0.000 0.461 136 N N 0.292 119.004 118.700 0.020 0.000 2.223 136 N HA -0.110 4.628 4.740 -0.004 0.000 0.185 136 N C 2.098 177.618 175.510 0.017 0.000 1.016 136 N CA 1.623 54.685 53.050 0.021 0.000 0.863 136 N CB -0.246 38.252 38.487 0.018 0.000 0.983 136 N HN 0.394 nan 8.380 nan 0.000 0.429 137 S N 0.773 116.478 115.700 0.009 0.000 2.368 137 S HA -0.037 4.430 4.470 -0.004 0.000 0.224 137 S C 1.827 176.429 174.600 0.004 0.000 1.029 137 S CA 0.331 58.532 58.200 0.002 0.000 0.988 137 S CB -0.177 63.020 63.200 -0.005 0.000 0.838 137 S HN 0.194 nan 8.310 nan 0.000 0.462 138 L N 2.167 123.394 121.223 0.006 0.000 2.056 138 L HA 0.091 4.428 4.340 -0.004 0.000 0.207 138 L C 2.214 179.094 176.870 0.017 0.000 1.078 138 L CA 1.906 56.748 54.840 0.003 0.000 0.749 138 L CB -1.385 40.672 42.059 -0.005 0.000 0.901 138 L HN 0.304 nan 8.230 nan 0.000 0.433 139 G N -1.174 107.643 108.800 0.028 0.000 2.408 139 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.217 139 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.217 139 G C 1.596 176.524 174.900 0.046 0.000 1.150 139 G CA 0.721 45.847 45.100 0.043 0.000 0.776 139 G HN 0.610 nan 8.290 nan 0.000 0.542 140 A N 0.394 123.238 122.820 0.040 0.000 1.933 140 A HA 0.076 4.393 4.320 -0.004 0.000 0.218 140 A C 2.328 179.956 177.584 0.074 0.000 1.175 140 A CA 1.640 53.706 52.037 0.049 0.000 0.628 140 A CB -0.378 18.636 19.000 0.023 0.000 0.814 140 A HN 0.441 nan 8.150 nan 0.000 0.444 141 L N -0.135 121.119 121.223 0.051 0.000 2.056 141 L HA -0.029 4.308 4.340 -0.004 0.000 0.207 141 L C 2.157 179.068 176.870 0.069 0.000 1.078 141 L CA 1.642 56.524 54.840 0.070 0.000 0.749 141 L CB -0.418 41.656 42.059 0.025 0.000 0.901 141 L HN 0.412 nan 8.230 nan 0.000 0.433 142 I N -1.289 119.292 120.570 0.019 0.000 2.315 142 I HA -0.257 3.911 4.170 -0.004 0.000 0.248 142 I C 2.619 178.723 176.117 -0.022 0.000 1.117 142 I CA 1.373 62.648 61.300 -0.041 0.000 1.404 142 I CB -0.428 37.566 38.000 -0.009 0.000 1.071 142 I HN 0.310 nan 8.210 nan 0.000 0.419 143 S N 0.451 116.178 115.700 0.045 0.000 2.368 143 S HA -0.179 4.289 4.470 -0.004 0.000 0.224 143 S C 2.002 176.644 174.600 0.070 0.000 1.029 143 S CA 1.103 59.340 58.200 0.060 0.000 0.988 143 S CB -0.317 62.933 63.200 0.082 0.000 0.838 143 S HN 0.434 nan 8.310 nan 0.000 0.462 144 F N 2.133 122.068 119.950 -0.025 0.000 2.113 144 F HA 0.134 4.659 4.527 -0.004 0.000 0.297 144 F C 1.702 177.479 175.800 -0.037 0.000 1.103 144 F CA 1.329 59.315 58.000 -0.024 0.000 1.248 144 F CB -0.356 38.631 39.000 -0.023 0.000 0.999 144 F HN 0.158 nan 8.300 nan 0.000 0.475 145 L N -1.012 120.140 121.223 -0.118 0.000 2.456 145 L HA -0.124 4.214 4.340 -0.004 0.000 0.224 145 L C 2.349 179.080 176.870 -0.232 0.000 1.148 145 L CA 1.131 55.843 54.840 -0.213 0.000 0.825 145 L CB -0.589 41.397 42.059 -0.121 0.000 0.937 145 L HN 0.220 nan 8.230 nan 0.000 0.450 146 S N -1.363 114.226 115.700 -0.184 0.000 2.545 146 S HA -0.011 4.456 4.470 -0.004 0.000 0.232 146 S C 1.886 176.441 174.600 -0.075 0.000 1.070 146 S CA 0.718 58.852 58.200 -0.110 0.000 0.923 146 S CB 0.270 63.443 63.200 -0.044 0.000 0.806 146 S HN 0.485 nan 8.310 nan 0.000 0.506 147 S N -1.038 114.609 115.700 -0.089 0.000 2.575 147 S HA 0.494 4.961 4.470 -0.004 0.000 0.230 147 S C 1.363 175.895 174.600 -0.112 0.000 1.062 147 S CA 0.739 58.904 58.200 -0.058 0.000 0.913 147 S CB 0.574 63.776 63.200 0.003 0.000 0.837 147 S HN 1.126 nan 8.310 nan 0.000 0.487 148 G N 0.641 109.310 108.800 -0.218 0.000 2.148 148 G HA2 -0.103 3.854 3.960 -0.004 0.000 0.203 148 G HA3 -0.103 3.854 3.960 -0.004 0.000 0.203 148 G C -0.098 174.828 174.900 0.043 0.000 0.993 148 G CA 0.143 45.061 45.100 -0.303 0.000 0.661 148 G HN 1.094 nan 8.290 nan 0.000 0.518 149 S N -1.583 114.194 115.700 0.128 0.000 2.569 149 S HA 0.691 5.158 4.470 -0.004 0.000 0.280 149 S C 1.315 176.041 174.600 0.210 0.000 1.111 149 S CA 0.851 59.170 58.200 0.199 0.000 0.887 149 S CB 1.566 64.827 63.200 0.102 0.000 1.095 149 S HN 0.346 nan 8.310 nan 0.000 0.476 150 T N 2.779 117.434 114.554 0.169 0.000 2.867 150 T HA 0.277 4.624 4.350 -0.004 0.000 0.268 150 T C 1.139 175.887 174.700 0.081 0.000 1.057 150 T CA 1.379 63.545 62.100 0.110 0.000 1.136 150 T CB -1.129 67.767 68.868 0.048 0.000 0.874 150 T HN 1.564 nan 8.240 nan 0.000 0.466 151 G N 0.594 109.437 108.800 0.071 0.000 2.796 151 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.226 151 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.226 151 G C -0.309 174.616 174.900 0.043 0.000 1.381 151 G CA -0.379 44.755 45.100 0.056 0.000 0.867 151 G HN 0.355 nan 8.290 nan 0.000 0.552 152 T N 1.633 116.210 114.554 0.037 0.000 2.756 152 T HA 0.578 4.925 4.350 -0.004 0.000 0.290 152 T C -0.050 174.669 174.700 0.033 0.000 0.985 152 T CA -0.142 61.976 62.100 0.030 0.000 0.955 152 T CB 1.517 70.399 68.868 0.023 0.000 0.930 152 T HN 0.589 nan 8.240 nan 0.000 0.451 153 Q N 3.021 122.840 119.800 0.031 0.000 2.325 153 Q HA 0.476 4.814 4.340 -0.004 0.000 0.262 153 Q C -0.469 175.549 176.000 0.030 0.000 0.968 153 Q CA -0.421 55.402 55.803 0.034 0.000 0.877 153 Q CB 0.914 29.673 28.738 0.034 0.000 1.253 153 Q HN 0.502 nan 8.270 nan 0.000 0.448 154 N N 0.516 119.237 118.700 0.035 0.000 2.762 154 N HA 0.106 4.843 4.740 -0.004 0.000 0.252 154 N C -0.063 175.470 175.510 0.038 0.000 1.269 154 N CA 0.013 53.082 53.050 0.032 0.000 0.799 154 N CB 0.652 39.157 38.487 0.030 0.000 1.173 154 N HN 0.422 nan 8.380 nan 0.000 0.516 155 S N 1.899 117.619 115.700 0.034 0.000 2.428 155 S HA -0.043 4.425 4.470 -0.004 0.000 0.230 155 S C 1.675 176.289 174.600 0.025 0.000 1.014 155 S CA 0.413 58.633 58.200 0.033 0.000 0.957 155 S CB -0.281 62.937 63.200 0.031 0.000 0.784 155 S HN 0.508 nan 8.310 nan 0.000 0.499 156 L N 1.116 122.353 121.223 0.022 0.000 2.201 156 L HA 0.074 4.411 4.340 -0.004 0.000 0.212 156 L C 2.859 179.740 176.870 0.019 0.000 1.105 156 L CA 1.080 55.930 54.840 0.017 0.000 0.775 156 L CB -0.940 41.129 42.059 0.016 0.000 0.913 156 L HN 0.544 nan 8.230 nan 0.000 0.440 157 G N -1.354 107.463 108.800 0.028 0.000 2.430 157 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.216 157 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.216 157 G C 1.718 176.642 174.900 0.041 0.000 1.146 157 G CA 0.583 45.706 45.100 0.037 0.000 0.793 157 G HN 0.270 nan 8.290 nan 0.000 0.537 158 S N 0.478 116.202 115.700 0.040 0.000 2.345 158 S HA 0.014 4.482 4.470 -0.004 0.000 0.219 158 S C 2.218 176.763 174.600 -0.091 0.000 1.031 158 S CA 0.411 58.618 58.200 0.011 0.000 0.984 158 S CB -0.204 63.015 63.200 0.032 0.000 0.874 158 S HN 0.113 nan 8.310 nan 0.000 0.451 159 L N 1.637 122.833 121.223 -0.046 0.000 2.127 159 L HA -0.057 4.280 4.340 -0.004 0.000 0.211 159 L C 2.478 179.320 176.870 -0.046 0.000 1.089 159 L CA 1.653 56.463 54.840 -0.049 0.000 0.757 159 L CB -1.356 40.694 42.059 -0.016 0.000 0.899 159 L HN 0.315 nan 8.230 nan 0.000 0.434 160 E N -0.325 119.860 120.200 -0.024 0.000 2.107 160 E HA -0.107 4.241 4.350 -0.004 0.000 0.191 160 E C 2.228 178.821 176.600 -0.010 0.000 0.982 160 E CA 1.240 57.637 56.400 -0.006 0.000 0.809 160 E CB 0.096 29.807 29.700 0.018 0.000 0.756 160 E HN 0.250 nan 8.360 nan 0.000 0.459 161 S N -0.298 115.379 115.700 -0.037 0.000 2.436 161 S HA 0.056 4.523 4.470 -0.004 0.000 0.228 161 S C 1.587 176.102 174.600 -0.142 0.000 1.014 161 S CA 0.566 58.728 58.200 -0.062 0.000 0.950 161 S CB -0.017 63.162 63.200 -0.035 0.000 0.784 161 S HN 0.264 nan 8.310 nan 0.000 0.504 162 L N 1.512 122.620 121.223 -0.192 0.000 2.567 162 L HA 0.187 4.524 4.340 -0.004 0.000 0.225 162 L C 0.428 177.240 176.870 -0.097 0.000 1.119 162 L CA -0.244 54.480 54.840 -0.193 0.000 0.871 162 L CB -0.482 41.423 42.059 -0.256 0.000 1.036 162 L HN 0.306 nan 8.230 nan 0.000 0.459 163 N N -1.556 117.108 118.700 -0.060 0.000 2.476 163 N HA 0.025 4.762 4.740 -0.004 0.000 0.275 163 N C 1.103 176.604 175.510 -0.014 0.000 1.190 163 N CA 0.066 53.093 53.050 -0.038 0.000 0.977 163 N CB 0.759 39.228 38.487 -0.030 0.000 1.200 163 N HN -0.018 nan 8.380 nan 0.000 0.515 164 S N -0.874 114.818 115.700 -0.013 0.000 2.387 164 S HA -0.285 4.182 4.470 -0.004 0.000 0.230 164 S C 1.356 175.971 174.600 0.024 0.000 1.035 164 S CA 1.167 59.370 58.200 0.007 0.000 1.014 164 S CB -0.626 62.570 63.200 -0.006 0.000 0.836 164 S HN 0.738 nan 8.310 nan 0.000 0.466 165 E N 2.007 122.217 120.200 0.017 0.000 2.016 165 E HA -0.063 4.285 4.350 -0.004 0.000 0.190 165 E C 2.294 178.924 176.600 0.049 0.000 0.985 165 E CA 1.370 57.786 56.400 0.027 0.000 0.802 165 E CB -1.014 28.695 29.700 0.014 0.000 0.762 165 E HN 0.591 nan 8.360 nan 0.000 0.448 166 G N 0.667 109.496 108.800 0.048 0.000 2.422 166 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.218 166 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.218 166 G C 1.678 176.654 174.900 0.127 0.000 1.140 166 G CA 1.067 46.214 45.100 0.078 0.000 0.775 166 G HN 0.420 nan 8.290 nan 0.000 0.545 167 A N 1.113 123.995 122.820 0.103 0.000 1.930 167 A HA 0.354 4.672 4.320 -0.004 0.000 0.217 167 A C 2.769 180.477 177.584 0.206 0.000 1.175 167 A CA 1.980 54.108 52.037 0.153 0.000 0.627 167 A CB -0.630 18.429 19.000 0.099 0.000 0.815 167 A HN 0.674 nan 8.150 nan 0.000 0.443 168 A N -0.492 122.409 122.820 0.135 0.000 1.930 168 A HA -0.089 4.229 4.320 -0.004 0.000 0.217 168 A C 2.164 179.814 177.584 0.110 0.000 1.175 168 A CA 1.736 53.838 52.037 0.109 0.000 0.627 168 A CB -0.345 18.695 19.000 0.066 0.000 0.815 168 A HN 0.397 nan 8.150 nan 0.000 0.443 169 R N -1.588 118.986 120.500 0.124 0.000 2.092 169 R HA 0.011 4.348 4.340 -0.004 0.000 0.231 169 R C 1.727 178.117 176.300 0.150 0.000 1.119 169 R CA 1.363 57.529 56.100 0.109 0.000 0.970 169 R CB -0.722 29.643 30.300 0.109 0.000 0.864 169 R HN 0.605 nan 8.270 nan 0.000 0.440 170 F N 1.162 121.173 119.950 0.101 0.000 2.163 170 F HA -0.090 4.435 4.527 -0.004 0.000 0.297 170 F C 1.532 177.437 175.800 0.173 0.000 1.094 170 F CA 1.248 59.357 58.000 0.183 0.000 1.290 170 F CB -0.095 39.040 39.000 0.225 0.000 1.017 170 F HN 0.008 nan 8.300 nan 0.000 0.483 171 N N 0.790 119.638 118.700 0.247 0.000 2.289 171 N HA -0.123 4.614 4.740 -0.004 0.000 0.184 171 N C 1.938 177.436 175.510 -0.020 0.000 1.016 171 N CA 1.222 54.345 53.050 0.121 0.000 0.872 171 N CB -0.685 37.889 38.487 0.145 0.000 0.973 171 N HN 0.417 nan 8.380 nan 0.000 0.433 172 A N 0.942 123.740 122.820 -0.037 0.000 1.898 172 A HA -0.098 4.219 4.320 -0.004 0.000 0.216 172 A C 2.210 179.678 177.584 -0.195 0.000 1.181 172 A CA 1.247 53.233 52.037 -0.086 0.000 0.620 172 A CB -0.313 18.654 19.000 -0.055 0.000 0.819 172 A HN 0.208 nan 8.150 nan 0.000 0.442 173 K N -1.994 118.213 120.400 -0.320 0.000 2.103 173 K HA -0.060 4.258 4.320 -0.004 0.000 0.204 173 K C -0.654 175.401 176.600 -0.907 0.000 1.052 173 K CA 0.832 56.737 56.287 -0.636 0.000 0.945 173 K CB -0.017 32.009 32.500 -0.790 0.000 0.722 173 K HN 0.524 nan 8.250 nan 0.000 0.443 174 Y N 0.304 120.394 120.300 -0.351 0.000 2.787 174 Y HA 0.249 4.796 4.550 -0.005 0.000 0.352 174 Y C -2.061 173.710 175.900 -0.215 0.000 1.027 174 Y CA -2.325 55.583 58.100 -0.322 0.000 1.219 174 Y CB 1.476 39.641 38.460 -0.491 0.000 1.110 174 Y HN 0.088 nan 8.280 nan 0.000 0.614 175 P HA -0.065 nan 4.420 nan 0.000 0.236 175 P C -0.343 176.877 177.300 -0.134 0.000 1.177 175 P CA 0.350 63.399 63.100 -0.084 0.000 0.773 175 P CB 0.499 32.148 31.700 -0.085 0.000 0.878 176 Q N 0.628 120.333 119.800 -0.158 0.000 2.262 176 Q HA 0.301 4.638 4.340 -0.004 0.000 0.298 176 Q C 1.559 177.137 176.000 -0.704 0.000 1.083 176 Q CA 1.636 57.243 55.803 -0.327 0.000 0.962 176 Q CB -0.932 27.694 28.738 -0.187 0.000 1.104 176 Q HN 0.331 nan 8.270 nan 0.000 0.376 177 G N 2.337 110.723 108.800 -0.690 0.000 2.189 177 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.267 177 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.267 177 G C 0.112 174.823 174.900 -0.315 0.000 0.975 177 G CA -0.214 44.491 45.100 -0.659 0.000 0.644 177 G HN 0.520 nan 8.290 nan 0.000 0.537 178 I N 1.760 122.186 120.570 -0.239 0.000 2.441 178 I HA 0.269 4.437 4.170 -0.004 0.000 0.287 178 I C -1.781 174.312 176.117 -0.040 0.000 1.049 178 I CA -2.677 58.554 61.300 -0.115 0.000 1.381 178 I CB 0.757 38.712 38.000 -0.075 0.000 1.409 178 I HN -0.131 nan 8.210 nan 0.000 0.523 179 P HA 0.104 nan 4.420 nan 0.000 0.271 179 P C 0.921 178.242 177.300 0.036 0.000 1.220 179 P CA -0.053 63.079 63.100 0.053 0.000 0.768 179 P CB 0.504 32.276 31.700 0.120 0.000 0.848 180 T N -1.247 113.321 114.554 0.024 0.000 2.995 180 T HA -0.032 4.315 4.350 -0.004 0.000 0.269 180 T C 0.912 175.626 174.700 0.023 0.000 1.091 180 T CA 0.509 62.618 62.100 0.014 0.000 1.128 180 T CB -0.413 68.457 68.868 0.004 0.000 0.891 180 T HN 0.481 nan 8.240 nan 0.000 0.492 181 S N 0.343 116.065 115.700 0.037 0.000 2.687 181 S HA 0.760 5.228 4.470 -0.004 0.000 0.283 181 S C 1.653 176.279 174.600 0.043 0.000 1.170 181 S CA -0.450 57.773 58.200 0.039 0.000 1.008 181 S CB 1.418 64.646 63.200 0.046 0.000 1.026 181 S HN 0.310 nan 8.310 nan 0.000 0.541 182 A N -0.042 122.798 122.820 0.032 0.000 1.978 182 A HA 0.003 4.320 4.320 -0.004 0.000 0.220 182 A C 1.730 179.315 177.584 0.003 0.000 1.170 182 A CA 1.384 53.434 52.037 0.021 0.000 0.636 182 A CB -0.965 18.045 19.000 0.016 0.000 0.810 182 A HN 1.105 nan 8.150 nan 0.000 0.448 183 c N -1.652 116.959 118.600 0.018 0.000 3.543 183 c HA 0.543 5.110 4.570 -0.004 0.000 0.281 183 c C 1.222 175.417 174.090 0.174 0.000 2.362 183 c CA -0.407 55.907 56.329 -0.025 0.000 1.649 183 c CB -0.906 41.573 42.510 -0.052 0.000 3.429 183 c HN 0.658 nan 8.230 nan 0.000 0.407 184 G N 0.126 109.053 108.800 0.212 0.000 2.641 184 G HA2 0.548 4.505 3.960 -0.004 0.000 0.239 184 G HA3 0.548 4.505 3.960 -0.004 0.000 0.239 184 G C -0.652 174.422 174.900 0.290 0.000 1.402 184 G CA -0.102 45.136 45.100 0.230 0.000 1.046 184 G HN 0.527 nan 8.290 nan 0.000 0.565 185 E N -1.300 118.999 120.200 0.164 0.000 2.232 185 E HA 0.519 4.866 4.350 -0.004 0.000 0.265 185 E C 0.039 176.717 176.600 0.129 0.000 1.001 185 E CA -0.645 55.840 56.400 0.142 0.000 0.870 185 E CB 1.732 31.545 29.700 0.188 0.000 1.175 185 E HN 0.499 nan 8.360 nan 0.000 0.407 186 G N -0.225 108.651 108.800 0.127 0.000 2.601 186 G HA2 0.517 4.475 3.960 -0.004 0.000 0.317 186 G HA3 0.517 4.475 3.960 -0.004 0.000 0.317 186 G C -0.803 174.168 174.900 0.119 0.000 1.246 186 G CA -0.608 44.533 45.100 0.069 0.000 1.012 186 G HN 0.543 nan 8.290 nan 0.000 0.494 187 A N -0.653 122.191 122.820 0.040 0.000 2.520 187 A HA 0.347 4.664 4.320 -0.004 0.000 0.245 187 A C 0.761 178.471 177.584 0.211 0.000 1.072 187 A CA -0.166 51.904 52.037 0.056 0.000 0.761 187 A CB -0.061 18.938 19.000 -0.002 0.000 1.004 187 A HN 0.614 nan 8.150 nan 0.000 0.499 188 Y N 1.308 121.600 120.300 -0.013 0.000 2.274 188 Y HA 0.008 4.558 4.550 0.001 0.000 0.290 188 Y C 1.322 177.215 175.900 -0.012 0.000 1.145 188 Y CA 1.440 59.514 58.100 -0.042 0.000 1.203 188 Y CB -0.038 38.387 38.460 -0.058 0.000 0.984 188 Y HN 0.613 nan 8.280 nan 0.000 0.533 189 K N 0.378 120.899 120.400 0.201 0.000 2.637 189 K HA 0.507 4.825 4.320 -0.004 0.000 0.248 189 K C -2.044 174.648 176.600 0.154 0.000 0.971 189 K CA -0.276 56.104 56.287 0.155 0.000 0.858 189 K CB 1.628 34.183 32.500 0.091 0.000 1.170 189 K HN -0.279 nan 8.250 nan 0.000 0.443 190 V N 4.204 124.261 119.914 0.239 0.000 2.487 190 V HA 0.279 4.397 4.120 -0.004 0.000 0.298 190 V C -0.033 176.154 176.094 0.156 0.000 1.028 190 V CA -0.972 61.433 62.300 0.175 0.000 0.860 190 V CB 1.498 33.412 31.823 0.150 0.000 0.991 190 V HN 0.952 nan 8.190 nan 0.000 0.427 191 N N 3.675 122.423 118.700 0.079 0.000 2.721 191 N HA -0.220 4.517 4.740 -0.004 0.000 0.249 191 N C 1.174 176.700 175.510 0.026 0.000 1.072 191 N CA 1.526 54.603 53.050 0.046 0.000 0.710 191 N CB -1.129 37.384 38.487 0.044 0.000 0.993 191 N HN 1.638 nan 8.380 nan 0.000 0.547 192 G N -2.831 105.985 108.800 0.026 0.000 2.179 192 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.260 192 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.260 192 G C -0.007 174.878 174.900 -0.024 0.000 0.977 192 G CA 0.358 45.461 45.100 0.004 0.000 0.641 192 G HN 0.506 nan 8.290 nan 0.000 0.533 193 V N 1.561 121.452 119.914 -0.038 0.000 2.394 193 V HA 0.624 4.741 4.120 -0.004 0.000 0.282 193 V C 0.560 176.524 176.094 -0.217 0.000 1.031 193 V CA -0.272 61.925 62.300 -0.173 0.000 0.881 193 V CB 1.725 33.369 31.823 -0.300 0.000 0.982 193 V HN 0.300 nan 8.190 nan 0.000 0.451 194 S N 4.393 119.964 115.700 -0.215 0.000 2.489 194 S HA 0.583 5.050 4.470 -0.004 0.000 0.277 194 S C -0.813 173.545 174.600 -0.403 0.000 1.230 194 S CA -0.236 57.834 58.200 -0.216 0.000 1.053 194 S CB 0.236 63.384 63.200 -0.087 0.000 0.955 194 S HN 0.531 nan 8.310 nan 0.000 0.488 195 Y N 2.220 122.351 120.300 -0.282 0.000 2.341 195 Y HA 0.552 5.099 4.550 -0.005 0.000 0.337 195 Y C -0.324 175.346 175.900 -0.383 0.000 1.014 195 Y CA -0.541 57.446 58.100 -0.189 0.000 1.111 195 Y CB 0.917 39.331 38.460 -0.075 0.000 1.194 195 Y HN 0.587 nan 8.280 nan 0.000 0.462 196 Y N 0.148 120.563 120.300 0.192 0.000 2.609 196 Y HA 0.679 5.228 4.550 -0.003 0.000 0.342 196 Y C -0.359 175.609 175.900 0.113 0.000 1.058 196 Y CA -1.111 57.059 58.100 0.118 0.000 1.055 196 Y CB 2.470 41.025 38.460 0.158 0.000 1.292 196 Y HN 0.501 nan 8.280 nan 0.000 0.476 197 S N 0.158 116.022 115.700 0.273 0.000 2.565 197 S HA 0.768 5.235 4.470 -0.004 0.000 0.269 197 S C -1.913 172.854 174.600 0.279 0.000 1.153 197 S CA -0.795 57.526 58.200 0.202 0.000 0.835 197 S CB 1.930 65.256 63.200 0.210 0.000 1.122 197 S HN 1.033 nan 8.310 nan 0.000 0.462 198 W N 0.629 121.979 121.300 0.082 0.000 3.066 198 W HA 0.855 5.512 4.660 -0.005 0.000 0.330 198 W C -1.140 175.472 176.519 0.155 0.000 1.253 198 W CA -0.287 57.123 57.345 0.107 0.000 1.187 198 W CB 0.722 30.256 29.460 0.123 0.000 1.434 198 W HN 1.095 nan 8.180 nan 0.000 0.572 199 S N -0.131 115.871 115.700 0.503 0.000 2.683 199 S HA 0.765 5.233 4.470 -0.004 0.000 0.269 199 S C -0.840 174.017 174.600 0.428 0.000 1.165 199 S CA -0.226 58.180 58.200 0.344 0.000 0.840 199 S CB 0.687 64.010 63.200 0.205 0.000 1.169 199 S HN 1.463 nan 8.310 nan 0.000 0.490 200 G N 0.329 109.301 108.800 0.286 0.000 2.537 200 G HA2 0.555 4.512 3.960 -0.004 0.000 0.308 200 G HA3 0.555 4.512 3.960 -0.004 0.000 0.308 200 G C 0.172 175.149 174.900 0.129 0.000 1.237 200 G CA 0.109 45.359 45.100 0.250 0.000 0.968 200 G HN 1.156 nan 8.290 nan 0.000 0.481 201 S N -1.656 114.101 115.700 0.095 0.000 2.666 201 S HA 0.311 4.779 4.470 -0.004 0.000 0.239 201 S C 0.358 174.958 174.600 -0.000 0.000 1.031 201 S CA -0.197 58.016 58.200 0.022 0.000 1.015 201 S CB 0.566 63.779 63.200 0.020 0.000 0.981 201 S HN 0.317 nan 8.310 nan 0.000 0.547 202 S N 3.753 119.471 115.700 0.030 0.000 2.601 202 S HA 0.441 4.909 4.470 -0.004 0.000 0.312 202 S C -2.265 172.344 174.600 0.015 0.000 1.107 202 S CA -1.105 57.108 58.200 0.021 0.000 1.129 202 S CB 1.615 64.845 63.200 0.050 0.000 0.982 202 S HN 0.110 nan 8.310 nan 0.000 0.469 203 P HA 0.009 nan 4.420 nan 0.000 0.218 203 P C -0.346 176.962 177.300 0.013 0.000 1.149 203 P CA 0.929 64.017 63.100 -0.019 0.000 0.817 203 P CB 0.192 31.857 31.700 -0.060 0.000 0.785 204 L N -0.963 120.274 121.223 0.022 0.000 2.305 204 L HA 0.359 4.696 4.340 -0.004 0.000 0.284 204 L C 1.041 177.953 176.870 0.070 0.000 1.013 204 L CA -0.160 54.709 54.840 0.048 0.000 0.819 204 L CB 1.792 43.879 42.059 0.046 0.000 1.227 204 L HN -0.078 nan 8.230 nan 0.000 0.417 205 T N -2.051 112.554 114.554 0.086 0.000 3.168 205 T HA 0.159 4.507 4.350 -0.004 0.000 0.261 205 T C 0.413 175.184 174.700 0.118 0.000 0.931 205 T CA -0.192 61.971 62.100 0.106 0.000 0.949 205 T CB 0.391 69.308 68.868 0.081 0.000 1.229 205 T HN 0.335 nan 8.240 nan 0.000 0.504 206 N N 0.756 119.490 118.700 0.057 0.000 2.533 206 N HA 0.307 5.045 4.740 -0.004 0.000 0.289 206 N C -0.135 175.320 175.510 -0.091 0.000 1.103 206 N CA -0.630 52.375 53.050 -0.075 0.000 0.877 206 N CB 1.692 40.098 38.487 -0.134 0.000 1.419 206 N HN 0.276 nan 8.380 nan 0.000 0.517 207 F N 2.303 122.279 119.950 0.044 0.000 2.546 207 F HA 0.163 4.687 4.527 -0.004 0.000 0.298 207 F C 1.247 177.063 175.800 0.027 0.000 1.120 207 F CA 0.161 58.180 58.000 0.033 0.000 1.456 207 F CB -0.181 38.839 39.000 0.034 0.000 1.088 207 F HN 0.321 nan 8.300 nan 0.000 0.572 208 L N -0.248 120.733 121.223 -0.402 0.000 2.341 208 L HA 0.034 4.372 4.340 -0.004 0.000 0.214 208 L C 0.769 177.577 176.870 -0.104 0.000 1.115 208 L CA 0.324 55.032 54.840 -0.219 0.000 0.820 208 L CB -0.389 41.485 42.059 -0.309 0.000 0.944 208 L HN 0.060 nan 8.230 nan 0.000 0.452 209 D N 0.480 120.817 120.400 -0.105 0.000 2.343 209 D HA 0.070 4.707 4.640 -0.004 0.000 0.255 209 D C -1.678 174.605 176.300 -0.027 0.000 1.187 209 D CA -1.622 52.334 54.000 -0.072 0.000 0.875 209 D CB 1.932 42.685 40.800 -0.078 0.000 1.136 209 D HN -0.102 nan 8.370 nan 0.000 0.469 210 P HA -0.118 nan 4.420 nan 0.000 0.218 210 P C 1.324 178.635 177.300 0.018 0.000 1.149 210 P CA 0.963 64.061 63.100 -0.003 0.000 0.817 210 P CB 0.175 31.861 31.700 -0.024 0.000 0.785 211 S N -1.260 114.438 115.700 -0.003 0.000 2.474 211 S HA -0.146 4.322 4.470 -0.004 0.000 0.235 211 S C 1.550 176.216 174.600 0.110 0.000 0.997 211 S CA 1.231 59.461 58.200 0.050 0.000 0.949 211 S CB -1.219 61.981 63.200 0.000 0.000 0.766 211 S HN 0.055 nan 8.310 nan 0.000 0.517 212 D N 2.265 122.705 120.400 0.066 0.000 2.218 212 D HA 0.122 4.760 4.640 -0.004 0.000 0.204 212 D C 2.124 178.468 176.300 0.073 0.000 0.976 212 D CA 1.184 55.224 54.000 0.067 0.000 0.853 212 D CB -0.381 40.454 40.800 0.059 0.000 0.939 212 D HN 0.572 nan 8.370 nan 0.000 0.481 213 A N -0.192 122.681 122.820 0.089 0.000 1.898 213 A HA -0.119 4.199 4.320 -0.004 0.000 0.216 213 A C 1.998 179.635 177.584 0.088 0.000 1.181 213 A CA 0.792 52.877 52.037 0.081 0.000 0.620 213 A CB -0.874 18.178 19.000 0.087 0.000 0.819 213 A HN 0.305 nan 8.150 nan 0.000 0.442 214 F N 0.622 120.570 119.950 -0.003 0.000 2.113 214 F HA -0.073 4.451 4.527 -0.004 0.000 0.297 214 F C 1.845 177.639 175.800 -0.010 0.000 1.103 214 F CA 1.642 59.637 58.000 -0.008 0.000 1.248 214 F CB -0.271 38.724 39.000 -0.007 0.000 0.999 214 F HN 0.115 nan 8.300 nan 0.000 0.475 215 L N -0.301 120.927 121.223 0.010 0.000 2.201 215 L HA -0.067 4.271 4.340 -0.004 0.000 0.212 215 L C 2.683 179.484 176.870 -0.114 0.000 1.105 215 L CA 1.083 55.880 54.840 -0.073 0.000 0.775 215 L CB -1.337 40.762 42.059 0.066 0.000 0.913 215 L HN 0.342 nan 8.230 nan 0.000 0.440 216 G N -0.553 108.203 108.800 -0.074 0.000 2.396 216 G HA2 -0.131 3.826 3.960 -0.004 0.000 0.214 216 G HA3 -0.131 3.826 3.960 -0.004 0.000 0.214 216 G C 1.781 176.616 174.900 -0.109 0.000 1.166 216 G CA 0.655 45.715 45.100 -0.067 0.000 0.793 216 G HN 0.417 nan 8.290 nan 0.000 0.533 217 A N 1.351 124.081 122.820 -0.149 0.000 1.930 217 A HA 0.011 4.329 4.320 -0.004 0.000 0.217 217 A C 2.679 180.101 177.584 -0.269 0.000 1.175 217 A CA 2.393 54.321 52.037 -0.181 0.000 0.627 217 A CB -0.622 18.278 19.000 -0.167 0.000 0.815 217 A HN 0.696 nan 8.150 nan 0.000 0.443 218 S N 0.158 115.624 115.700 -0.391 0.000 2.489 218 S HA -0.096 4.372 4.470 -0.004 0.000 0.228 218 S C 1.928 176.419 174.600 -0.181 0.000 0.995 218 S CA 1.269 59.224 58.200 -0.410 0.000 0.934 218 S CB -0.644 62.178 63.200 -0.630 0.000 0.771 218 S HN 0.866 nan 8.310 nan 0.000 0.522 219 S N 2.173 117.801 115.700 -0.119 0.000 2.447 219 S HA 0.110 4.577 4.470 -0.004 0.000 0.233 219 S C 1.641 176.280 174.600 0.064 0.000 1.006 219 S CA 0.466 58.661 58.200 -0.008 0.000 0.957 219 S CB -0.898 62.248 63.200 -0.090 0.000 0.773 219 S HN 0.581 nan 8.310 nan 0.000 0.507 220 L N 2.204 123.396 121.223 -0.052 0.000 2.622 220 L HA 0.037 4.374 4.340 -0.004 0.000 0.233 220 L C 2.552 179.355 176.870 -0.111 0.000 1.156 220 L CA 1.108 55.910 54.840 -0.064 0.000 0.866 220 L CB -1.005 40.995 42.059 -0.098 0.000 0.980 220 L HN 0.568 nan 8.230 nan 0.000 0.448 221 T N -3.780 110.670 114.554 -0.175 0.000 3.113 221 T HA 0.025 4.373 4.350 -0.004 0.000 0.256 221 T C 0.390 174.954 174.700 -0.226 0.000 1.131 221 T CA 0.042 61.938 62.100 -0.339 0.000 1.074 221 T CB -0.282 68.239 68.868 -0.579 0.000 0.944 221 T HN -0.024 nan 8.240 nan 0.000 0.516 222 F N 3.305 123.190 119.950 -0.109 0.000 2.334 222 F HA 0.449 4.973 4.527 -0.005 0.000 0.367 222 F C 0.607 176.382 175.800 -0.041 0.000 1.115 222 F CA -1.265 56.699 58.000 -0.060 0.000 1.116 222 F CB 1.102 40.064 39.000 -0.063 0.000 1.230 222 F HN 0.063 nan 8.300 nan 0.000 0.484 223 K N 1.839 122.304 120.400 0.108 0.000 2.185 223 K HA 0.519 4.836 4.320 -0.004 0.000 0.240 223 K C -0.247 176.395 176.600 0.071 0.000 0.983 223 K CA -0.979 55.351 56.287 0.072 0.000 0.873 223 K CB 1.032 33.557 32.500 0.041 0.000 1.118 223 K HN 0.456 nan 8.250 nan 0.000 0.441 224 N N 0.043 118.773 118.700 0.050 0.000 2.816 224 N HA -0.142 4.596 4.740 -0.004 0.000 0.247 224 N C 0.364 175.900 175.510 0.042 0.000 1.100 224 N CA 1.041 54.115 53.050 0.039 0.000 0.687 224 N CB -1.457 37.051 38.487 0.035 0.000 1.003 224 N HN 1.158 nan 8.380 nan 0.000 0.554 225 G N -0.389 108.436 108.800 0.041 0.000 2.321 225 G HA2 -0.361 3.596 3.960 -0.004 0.000 0.287 225 G HA3 -0.361 3.596 3.960 -0.004 0.000 0.287 225 G C 0.275 175.195 174.900 0.034 0.000 1.018 225 G CA 1.018 46.136 45.100 0.029 0.000 0.855 225 G HN 0.503 nan 8.290 nan 0.000 0.507 226 T N 1.206 115.803 114.554 0.072 0.000 2.761 226 T HA 0.491 4.839 4.350 -0.004 0.000 0.287 226 T C 0.982 175.681 174.700 -0.001 0.000 0.931 226 T CA 0.406 62.560 62.100 0.090 0.000 1.164 226 T CB 1.039 70.043 68.868 0.227 0.000 0.876 226 T HN 1.259 nan 8.240 nan 0.000 0.534 227 A N 5.156 127.953 122.820 -0.038 0.000 2.524 227 A HA 0.440 4.757 4.320 -0.004 0.000 0.250 227 A C 0.599 178.057 177.584 -0.210 0.000 1.078 227 A CA -0.476 51.504 52.037 -0.096 0.000 0.761 227 A CB -0.359 18.616 19.000 -0.041 0.000 1.012 227 A HN 1.008 nan 8.150 nan 0.000 0.500 228 N N -0.103 118.402 118.700 -0.326 0.000 2.853 228 N HA 0.534 5.271 4.740 -0.004 0.000 0.258 228 N C -0.590 174.745 175.510 -0.290 0.000 1.444 228 N CA -0.253 52.500 53.050 -0.495 0.000 0.837 228 N CB 1.083 38.762 38.487 -1.346 0.000 1.489 228 N HN 0.283 nan 8.380 nan 0.000 0.529 229 D N -2.231 118.036 120.400 -0.222 0.000 2.363 229 D HA 0.268 4.906 4.640 -0.004 0.000 0.214 229 D C 1.111 177.378 176.300 -0.055 0.000 1.093 229 D CA 0.305 54.276 54.000 -0.049 0.000 0.837 229 D CB 0.049 40.910 40.800 0.102 0.000 0.948 229 D HN 0.996 nan 8.370 nan 0.000 0.507 230 G N -0.007 108.672 108.800 -0.202 0.000 2.307 230 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.210 230 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.210 230 G C 0.756 175.595 174.900 -0.101 0.000 1.005 230 G CA 0.205 45.219 45.100 -0.143 0.000 0.634 230 G HN 0.345 nan 8.290 nan 0.000 0.496 231 L N -0.268 120.880 121.223 -0.125 0.000 2.953 231 L HA 0.453 4.791 4.340 -0.004 0.000 0.258 231 L C 0.133 177.049 176.870 0.075 0.000 1.100 231 L CA 0.204 55.003 54.840 -0.068 0.000 0.971 231 L CB 1.479 43.277 42.059 -0.436 0.000 1.474 231 L HN 0.089 nan 8.230 nan 0.000 0.540 232 V N 0.355 120.245 119.914 -0.040 0.000 2.588 232 V HA 0.604 4.721 4.120 -0.004 0.000 0.304 232 V C 0.235 176.302 176.094 -0.045 0.000 1.042 232 V CA -0.765 61.576 62.300 0.069 0.000 0.877 232 V CB 1.616 33.461 31.823 0.036 0.000 0.996 232 V HN 0.152 nan 8.190 nan 0.000 0.425 233 G N 1.763 110.641 108.800 0.129 0.000 2.432 233 G HA2 0.383 4.340 3.960 -0.004 0.000 0.257 233 G HA3 0.383 4.340 3.960 -0.004 0.000 0.257 233 G C 1.138 176.045 174.900 0.011 0.000 1.238 233 G CA 0.483 45.607 45.100 0.041 0.000 0.838 233 G HN 0.931 nan 8.290 nan 0.000 0.547 234 T N -0.812 113.728 114.554 -0.024 0.000 2.720 234 T HA -0.259 4.088 4.350 -0.004 0.000 0.268 234 T C 2.240 176.881 174.700 -0.097 0.000 1.037 234 T CA 1.716 63.824 62.100 0.012 0.000 1.144 234 T CB -0.684 68.200 68.868 0.026 0.000 0.864 234 T HN 0.385 nan 8.240 nan 0.000 0.444 235 c N 1.392 119.882 118.600 -0.183 0.000 2.440 235 c HA 0.058 4.626 4.570 -0.004 0.000 0.278 235 c C 3.401 177.349 174.090 -0.236 0.000 1.295 235 c CA 0.960 57.058 56.329 -0.385 0.000 1.738 235 c CB -1.450 40.955 42.510 -0.175 0.000 1.987 235 c HN 0.707 nan 8.230 nan 0.000 0.492 236 S N 1.177 116.852 115.700 -0.042 0.000 2.423 236 S HA -0.122 4.346 4.470 -0.004 0.000 0.231 236 S C 1.966 176.633 174.600 0.112 0.000 1.014 236 S CA 1.696 59.927 58.200 0.051 0.000 0.965 236 S CB -0.328 62.916 63.200 0.072 0.000 0.785 236 S HN 0.777 nan 8.310 nan 0.000 0.495 237 S N -0.145 115.621 115.700 0.110 0.000 2.562 237 S HA 0.093 4.560 4.470 -0.004 0.000 0.221 237 S C 0.380 175.237 174.600 0.428 0.000 0.975 237 S CA -0.378 57.932 58.200 0.184 0.000 0.918 237 S CB -0.744 62.544 63.200 0.147 0.000 0.772 237 S HN 0.709 nan 8.310 nan 0.000 0.531 238 H N 0.730 119.943 119.070 0.239 0.000 2.886 238 H HA 0.458 5.011 4.556 -0.005 0.000 0.329 238 H C -0.836 174.606 175.328 0.190 0.000 1.044 238 H CA -0.356 55.812 56.048 0.200 0.000 1.456 238 H CB 0.687 30.530 29.762 0.134 0.000 1.464 238 H HN 0.211 nan 8.280 nan 0.000 0.573 239 L N 3.076 124.429 121.223 0.216 0.000 2.562 239 L HA 0.325 4.663 4.340 -0.004 0.000 0.266 239 L C 0.502 177.421 176.870 0.081 0.000 0.949 239 L CA 0.479 55.352 54.840 0.055 0.000 0.879 239 L CB 1.451 43.517 42.059 0.012 0.000 1.278 239 L HN 0.934 nan 8.230 nan 0.000 0.404 240 G N 4.328 113.153 108.800 0.042 0.000 2.660 240 G HA2 -0.374 3.583 3.960 -0.004 0.000 0.321 240 G HA3 -0.374 3.583 3.960 -0.004 0.000 0.321 240 G C 0.330 175.245 174.900 0.026 0.000 1.246 240 G CA 0.586 45.736 45.100 0.083 0.000 1.000 240 G HN 0.835 nan 8.290 nan 0.000 0.550 241 M N 1.198 120.661 119.600 -0.228 0.000 2.105 241 M HA 0.494 4.972 4.480 -0.004 0.000 0.350 241 M C -0.028 176.218 176.300 -0.090 0.000 1.308 241 M CA -0.466 54.570 55.300 -0.440 0.000 1.108 241 M CB 0.779 32.870 32.600 -0.849 0.000 1.622 241 M HN 0.307 nan 8.290 nan 0.000 0.468 242 V N 7.117 126.976 119.914 -0.093 0.000 2.408 242 V HA 0.047 4.165 4.120 -0.004 0.000 0.267 242 V C 1.320 177.405 176.094 -0.015 0.000 1.047 242 V CA -0.424 61.830 62.300 -0.077 0.000 0.937 242 V CB 0.569 32.210 31.823 -0.302 0.000 0.999 242 V HN 0.842 nan 8.190 nan 0.000 0.472 243 I N 3.704 124.314 120.570 0.067 0.000 2.162 243 I HA 0.092 4.260 4.170 -0.004 0.000 0.238 243 I C 1.121 177.213 176.117 -0.042 0.000 1.076 243 I CA 1.303 62.628 61.300 0.042 0.000 1.353 243 I CB -0.463 37.584 38.000 0.079 0.000 1.063 243 I HN 0.585 nan 8.210 nan 0.000 0.408 244 R N 0.707 121.182 120.500 -0.041 0.000 2.563 244 R HA 0.104 4.442 4.340 -0.004 0.000 0.262 244 R C -0.667 175.617 176.300 -0.027 0.000 1.128 244 R CA -0.286 55.695 56.100 -0.199 0.000 0.969 244 R CB 1.773 31.631 30.300 -0.736 0.000 1.251 244 R HN 0.143 nan 8.270 nan 0.000 0.442 245 D N 0.341 120.756 120.400 0.024 0.000 2.398 245 D HA -0.065 4.573 4.640 -0.004 0.000 0.210 245 D C 0.238 176.604 176.300 0.110 0.000 1.094 245 D CA 0.027 54.122 54.000 0.159 0.000 0.839 245 D CB 0.297 41.270 40.800 0.289 0.000 0.963 245 D HN 0.443 nan 8.370 nan 0.000 0.506 246 N N 0.395 119.090 118.700 -0.007 0.000 2.538 246 N HA 0.016 4.754 4.740 -0.004 0.000 0.291 246 N C -0.890 174.614 175.510 -0.009 0.000 1.323 246 N CA -0.584 52.463 53.050 -0.005 0.000 0.934 246 N CB -0.789 37.686 38.487 -0.020 0.000 1.255 246 N HN -0.017 nan 8.380 nan 0.000 0.509 247 Y N 1.064 121.412 120.300 0.079 0.000 2.357 247 Y HA 0.185 4.733 4.550 -0.004 0.000 0.340 247 Y C 1.396 177.334 175.900 0.063 0.000 1.260 247 Y CA -0.497 57.641 58.100 0.062 0.000 1.425 247 Y CB 0.854 39.359 38.460 0.075 0.000 1.326 247 Y HN 0.080 nan 8.280 nan 0.000 0.580 248 R N 3.279 123.934 120.500 0.257 0.000 4.164 248 R HA 0.281 4.618 4.340 -0.004 0.000 0.195 248 R C -1.341 175.050 176.300 0.151 0.000 1.712 248 R CA 0.267 56.465 56.100 0.164 0.000 1.457 248 R CB -0.687 29.704 30.300 0.152 0.000 1.387 248 R HN 0.668 nan 8.270 nan 0.000 0.785 249 M N 1.787 121.479 119.600 0.154 0.000 2.484 249 M HA 0.271 4.748 4.480 -0.004 0.000 0.289 249 M C -0.802 175.562 176.300 0.107 0.000 1.206 249 M CA -1.161 54.212 55.300 0.122 0.000 0.892 249 M CB 2.341 35.024 32.600 0.139 0.000 1.712 249 M HN 0.344 nan 8.290 nan 0.000 0.462 250 N N -0.839 117.912 118.700 0.085 0.000 2.538 250 N HA 0.237 4.975 4.740 -0.004 0.000 0.292 250 N C 0.490 176.078 175.510 0.130 0.000 1.262 250 N CA -0.284 52.822 53.050 0.092 0.000 0.976 250 N CB 0.122 38.653 38.487 0.073 0.000 1.161 250 N HN 0.628 nan 8.380 nan 0.000 0.598 251 H N -0.872 118.233 119.070 0.058 0.000 2.390 251 H HA 0.060 4.613 4.556 -0.004 0.000 0.298 251 H C 1.354 176.751 175.328 0.116 0.000 1.106 251 H CA 1.909 58.021 56.048 0.108 0.000 1.297 251 H CB -0.018 29.799 29.762 0.093 0.000 1.375 251 H HN 0.451 nan 8.280 nan 0.000 0.509 252 L N -0.402 120.843 121.223 0.036 0.000 2.270 252 L HA -0.069 4.268 4.340 -0.004 0.000 0.210 252 L C 1.558 178.329 176.870 -0.164 0.000 1.104 252 L CA 0.757 55.523 54.840 -0.123 0.000 0.804 252 L CB -0.208 41.791 42.059 -0.099 0.000 0.937 252 L HN 0.299 nan 8.230 nan 0.000 0.450 253 D N 0.516 120.877 120.400 -0.065 0.000 2.219 253 D HA -0.173 4.465 4.640 -0.004 0.000 0.205 253 D C 1.848 178.136 176.300 -0.020 0.000 0.970 253 D CA 0.920 54.898 54.000 -0.037 0.000 0.851 253 D CB 0.093 40.901 40.800 0.014 0.000 0.943 253 D HN 0.382 nan 8.370 nan 0.000 0.488 254 E N 0.053 120.233 120.200 -0.032 0.000 2.209 254 E HA -0.122 4.226 4.350 -0.004 0.000 0.196 254 E C 1.530 178.126 176.600 -0.006 0.000 0.993 254 E CA 0.747 57.164 56.400 0.028 0.000 0.819 254 E CB 0.266 29.974 29.700 0.015 0.000 0.745 254 E HN 0.227 nan 8.360 nan 0.000 0.477 255 V N -1.715 118.017 119.914 -0.304 0.000 3.085 255 V HA 0.266 4.383 4.120 -0.004 0.000 0.345 255 V C 0.106 176.084 176.094 -0.195 0.000 1.397 255 V CA -0.399 61.676 62.300 -0.376 0.000 1.165 255 V CB -0.269 30.933 31.823 -1.036 0.000 1.153 255 V HN 0.140 nan 8.190 nan 0.000 0.495 256 N N 1.681 120.349 118.700 -0.052 0.000 2.725 256 N HA -0.199 4.539 4.740 -0.004 0.000 0.251 256 N C -0.103 175.376 175.510 -0.051 0.000 1.031 256 N CA 0.982 54.047 53.050 0.024 0.000 0.720 256 N CB -0.681 37.894 38.487 0.147 0.000 0.930 256 N HN 0.800 nan 8.380 nan 0.000 0.543 257 Q N -0.687 119.000 119.800 -0.188 0.000 2.348 257 Q HA 0.504 4.842 4.340 -0.004 0.000 0.271 257 Q C -0.326 175.521 176.000 -0.256 0.000 1.067 257 Q CA -0.846 54.771 55.803 -0.310 0.000 0.839 257 Q CB 2.053 30.553 28.738 -0.397 0.000 1.354 257 Q HN 0.096 nan 8.270 nan 0.000 0.447 258 V N 2.865 122.591 119.914 -0.312 0.000 2.406 258 V HA 0.160 4.277 4.120 -0.004 0.000 0.272 258 V C -0.040 175.728 176.094 -0.544 0.000 1.043 258 V CA -0.226 61.739 62.300 -0.558 0.000 0.915 258 V CB -0.424 31.077 31.823 -0.536 0.000 0.988 258 V HN 0.737 nan 8.190 nan 0.000 0.466 259 F N 3.392 122.954 119.950 -0.648 0.000 3.090 259 F HA -0.208 4.317 4.527 -0.004 0.000 0.282 259 F C 1.575 177.017 175.800 -0.597 0.000 0.923 259 F CA 1.206 58.563 58.000 -1.073 0.000 0.977 259 F CB -1.931 36.679 39.000 -0.650 0.000 0.954 259 F HN 0.969 nan 8.300 nan 0.000 0.695 260 G N -0.811 107.879 108.800 -0.183 0.000 2.159 260 G HA2 -0.314 3.643 3.960 -0.004 0.000 0.256 260 G HA3 -0.314 3.643 3.960 -0.004 0.000 0.256 260 G C 0.148 175.052 174.900 0.007 0.000 0.977 260 G CA -0.028 45.118 45.100 0.075 0.000 0.652 260 G HN 0.532 nan 8.290 nan 0.000 0.531 261 L N 2.448 123.636 121.223 -0.059 0.000 2.363 261 L HA 0.519 4.856 4.340 -0.004 0.000 0.286 261 L C 1.153 177.985 176.870 -0.063 0.000 1.106 261 L CA 0.399 55.197 54.840 -0.070 0.000 0.859 261 L CB 0.425 42.426 42.059 -0.097 0.000 1.223 261 L HN 0.457 nan 8.230 nan 0.000 0.446 262 T N -1.297 113.234 114.554 -0.038 0.000 2.693 262 T HA 0.362 4.710 4.350 -0.004 0.000 0.278 262 T C -0.095 174.609 174.700 0.006 0.000 0.994 262 T CA -0.768 61.326 62.100 -0.010 0.000 1.033 262 T CB 1.641 70.513 68.868 0.006 0.000 1.342 262 T HN 0.215 nan 8.240 nan 0.000 0.538 263 S N -0.289 115.441 115.700 0.051 0.000 2.545 263 S HA 0.336 4.804 4.470 -0.004 0.000 0.275 263 S C 0.557 175.187 174.600 0.051 0.000 1.299 263 S CA -0.761 57.508 58.200 0.115 0.000 1.048 263 S CB 0.084 63.397 63.200 0.188 0.000 0.938 263 S HN 0.589 nan 8.310 nan 0.000 0.496 264 L N 4.740 125.942 121.223 -0.035 0.000 2.558 264 L HA 0.422 4.760 4.340 -0.004 0.000 0.225 264 L C 0.525 177.196 176.870 -0.331 0.000 1.128 264 L CA 1.026 55.722 54.840 -0.239 0.000 0.868 264 L CB -0.497 41.336 42.059 -0.375 0.000 1.006 264 L HN 0.769 nan 8.230 nan 0.000 0.454 265 F N -0.971 119.001 119.950 0.037 0.000 2.645 265 F HA 0.302 4.827 4.527 -0.004 0.000 0.300 265 F C 0.764 176.590 175.800 0.045 0.000 1.115 265 F CA -0.316 57.708 58.000 0.040 0.000 1.355 265 F CB 0.028 39.055 39.000 0.045 0.000 1.026 265 F HN -0.008 nan 8.300 nan 0.000 0.536 266 E N 0.074 120.366 120.200 0.154 0.000 2.408 266 E HA 0.329 4.677 4.350 -0.004 0.000 0.275 266 E C -0.255 176.378 176.600 0.055 0.000 0.935 266 E CA -0.875 55.598 56.400 0.123 0.000 0.775 266 E CB 1.246 31.030 29.700 0.140 0.000 1.277 266 E HN 0.013 nan 8.360 nan 0.000 0.455 267 T N -0.003 114.579 114.554 0.046 0.000 2.860 267 T HA 0.284 4.631 4.350 -0.004 0.000 0.299 267 T C 0.519 175.200 174.700 -0.032 0.000 1.045 267 T CA -0.495 61.606 62.100 0.003 0.000 1.071 267 T CB 1.020 69.890 68.868 0.003 0.000 0.985 267 T HN 0.328 nan 8.240 nan 0.000 0.537 268 S N 2.438 118.121 115.700 -0.028 0.000 2.537 268 S HA 0.159 4.627 4.470 -0.004 0.000 0.286 268 S C -1.424 173.153 174.600 -0.038 0.000 1.299 268 S CA -1.317 56.873 58.200 -0.017 0.000 1.067 268 S CB 0.089 63.292 63.200 0.004 0.000 0.864 268 S HN 0.582 nan 8.310 nan 0.000 0.494 269 P HA -0.087 nan 4.420 nan 0.000 0.219 269 P C 1.360 178.785 177.300 0.209 0.000 1.146 269 P CA 0.594 63.714 63.100 0.034 0.000 0.808 269 P CB 0.083 31.858 31.700 0.125 0.000 0.779 270 V N -0.562 119.455 119.914 0.172 0.000 2.343 270 V HA -0.221 3.897 4.120 -0.004 0.000 0.247 270 V C 2.264 178.450 176.094 0.154 0.000 1.051 270 V CA 2.288 64.699 62.300 0.185 0.000 1.036 270 V CB -1.352 30.522 31.823 0.084 0.000 0.654 270 V HN 0.171 nan 8.190 nan 0.000 0.451 271 S N -0.102 115.633 115.700 0.058 0.000 2.402 271 S HA -0.133 4.335 4.470 -0.004 0.000 0.229 271 S C 1.996 176.581 174.600 -0.025 0.000 1.021 271 S CA 1.324 59.538 58.200 0.023 0.000 0.974 271 S CB -0.119 63.073 63.200 -0.013 0.000 0.800 271 S HN 0.421 nan 8.310 nan 0.000 0.484 272 V N 0.380 120.201 119.914 -0.155 0.000 2.343 272 V HA -0.181 3.936 4.120 -0.004 0.000 0.247 272 V C 1.853 177.697 176.094 -0.417 0.000 1.051 272 V CA 1.585 63.616 62.300 -0.449 0.000 1.036 272 V CB -0.900 30.374 31.823 -0.914 0.000 0.654 272 V HN 0.471 nan 8.190 nan 0.000 0.451 273 Y N 0.440 120.669 120.300 -0.118 0.000 2.242 273 Y HA -0.124 4.424 4.550 -0.004 0.000 0.291 273 Y C 2.715 178.651 175.900 0.060 0.000 1.137 273 Y CA 1.430 59.581 58.100 0.085 0.000 1.181 273 Y CB -0.305 38.263 38.460 0.179 0.000 0.989 273 Y HN 0.096 nan 8.280 nan 0.000 0.527 274 R N -0.262 120.358 120.500 0.200 0.000 2.092 274 R HA -0.161 4.176 4.340 -0.004 0.000 0.231 274 R C 2.124 178.501 176.300 0.130 0.000 1.119 274 R CA 1.479 57.688 56.100 0.182 0.000 0.970 274 R CB -0.258 30.178 30.300 0.227 0.000 0.864 274 R HN 0.427 nan 8.270 nan 0.000 0.440 275 Q N -1.063 118.792 119.800 0.092 0.000 2.123 275 Q HA -0.171 4.167 4.340 -0.004 0.000 0.199 275 Q C 1.783 177.731 176.000 -0.087 0.000 0.966 275 Q CA 1.321 57.137 55.803 0.022 0.000 0.845 275 Q CB -0.056 28.689 28.738 0.012 0.000 0.907 275 Q HN 0.381 nan 8.270 nan 0.000 0.439 276 H N 0.163 119.127 119.070 -0.176 0.000 2.357 276 H HA 0.027 4.580 4.556 -0.005 0.000 0.301 276 H C 1.780 177.016 175.328 -0.153 0.000 1.082 276 H CA 1.536 57.474 56.048 -0.184 0.000 1.342 276 H CB -0.082 29.605 29.762 -0.125 0.000 1.389 276 H HN 0.260 nan 8.280 nan 0.000 0.511 277 A N 0.298 123.022 122.820 -0.160 0.000 1.933 277 A HA -0.210 4.107 4.320 -0.004 0.000 0.218 277 A C 2.371 179.776 177.584 -0.297 0.000 1.175 277 A CA 1.643 53.560 52.037 -0.200 0.000 0.628 277 A CB -0.713 18.241 19.000 -0.077 0.000 0.814 277 A HN 0.692 nan 8.150 nan 0.000 0.444 278 N N -0.460 118.005 118.700 -0.392 0.000 2.142 278 N HA -0.190 4.547 4.740 -0.004 0.000 0.186 278 N C 2.078 177.377 175.510 -0.351 0.000 1.023 278 N CA 1.307 54.046 53.050 -0.518 0.000 0.852 278 N CB -0.181 37.724 38.487 -0.970 0.000 0.998 278 N HN 0.570 nan 8.380 nan 0.000 0.424 279 R N 0.782 121.087 120.500 -0.324 0.000 2.096 279 R HA -0.043 4.295 4.340 -0.004 0.000 0.235 279 R C 2.317 178.451 176.300 -0.276 0.000 1.127 279 R CA 0.926 56.867 56.100 -0.265 0.000 0.968 279 R CB -0.133 30.011 30.300 -0.261 0.000 0.861 279 R HN 0.256 nan 8.270 nan 0.000 0.440 280 L N 0.726 121.718 121.223 -0.384 0.000 2.109 280 L HA -0.113 4.225 4.340 -0.004 0.000 0.207 280 L C 2.755 179.533 176.870 -0.152 0.000 1.086 280 L CA 1.267 55.945 54.840 -0.270 0.000 0.760 280 L CB -0.486 41.389 42.059 -0.306 0.000 0.910 280 L HN 0.229 nan 8.230 nan 0.000 0.437 281 K N 0.450 120.742 120.400 -0.181 0.000 2.097 281 K HA -0.161 4.157 4.320 -0.004 0.000 0.205 281 K C 1.670 178.200 176.600 -0.116 0.000 1.050 281 K CA 1.369 57.568 56.287 -0.147 0.000 0.938 281 K CB 0.021 32.418 32.500 -0.172 0.000 0.718 281 K HN 0.279 nan 8.250 nan 0.000 0.442 282 N N 0.700 119.328 118.700 -0.119 0.000 2.396 282 N HA -0.071 4.667 4.740 -0.004 0.000 0.180 282 N C 1.103 176.591 175.510 -0.037 0.000 1.028 282 N CA 0.979 53.984 53.050 -0.076 0.000 0.893 282 N CB -0.012 38.429 38.487 -0.076 0.000 0.967 282 N HN 0.246 nan 8.380 nan 0.000 0.440 283 A N 0.347 123.149 122.820 -0.029 0.000 2.302 283 A HA 0.197 4.514 4.320 -0.004 0.000 0.219 283 A C 0.823 178.419 177.584 0.019 0.000 1.243 283 A CA 0.550 52.601 52.037 0.023 0.000 0.856 283 A CB -0.489 18.557 19.000 0.076 0.000 0.893 283 A HN 0.268 nan 8.150 nan 0.000 0.491 284 S N -2.261 113.426 115.700 -0.021 0.000 3.635 284 S HA -0.163 4.304 4.470 -0.004 0.000 0.328 284 S C -0.032 174.540 174.600 -0.045 0.000 1.135 284 S CA 1.306 59.481 58.200 -0.042 0.000 0.942 284 S CB -2.938 60.251 63.200 -0.018 0.000 0.930 284 S HN 0.566 nan 8.310 nan 0.000 0.512 285 L N 0.000 121.206 121.223 -0.029 0.000 2.949 285 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 285 L CA 0.000 54.867 54.840 0.044 0.000 0.813 285 L CB 0.000 42.150 42.059 0.151 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502