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 1q6m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEMEKEFEQI DKSGSWAAIY QDIRHEASDF PCRVAKLPKN KNRNRYRDVS DATA SEQUENCE PFDHSRIKLH QEDNDYINAS LIKMEEAQRS YILTQGPLPN TCGHFWEMVW DATA SEQUENCE EQKSRGVVML NRVMEKGSLK CAQYWPQKEE KEMIFEDTNL KLTLISEDIK DATA SEQUENCE SYYTVRQLEL ENLTTQETRE ILHFHYTTWP DFGVPESPAS FLNFLFKVRE DATA SEQUENCE SGSLSPEHGP VVVHCSAGIG RSGTFCLADT CLLLMDKRKD PSSVDIKKVL DATA SEQUENCE LEMRKFRMGL IQTADQLRFS YLAVIEGAKF IMGDSXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXKLEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.352 176.300 0.087 0.000 1.140 1 M CA 0.000 55.368 55.300 0.113 0.000 0.988 1 M CB 0.000 32.652 32.600 0.087 0.000 1.302 2 E N 0.865 121.111 120.200 0.077 0.000 2.072 2 E HA 0.031 4.381 4.350 0.001 0.000 0.190 2 E C 1.981 178.624 176.600 0.071 0.000 0.982 2 E CA 1.765 58.203 56.400 0.062 0.000 0.803 2 E CB -0.085 29.643 29.700 0.047 0.000 0.755 2 E HN 0.824 nan 8.360 nan 0.000 0.453 3 M N 0.418 120.047 119.600 0.049 0.000 2.132 3 M HA -0.148 4.332 4.480 0.001 0.000 0.263 3 M C 2.011 178.382 176.300 0.117 0.000 1.065 3 M CA 1.370 56.715 55.300 0.075 0.000 1.122 3 M CB -0.176 32.394 32.600 -0.051 0.000 1.365 3 M HN 0.060 nan 8.290 nan 0.000 0.411 4 E N 1.053 121.296 120.200 0.072 0.000 2.077 4 E HA -0.225 4.126 4.350 0.001 0.000 0.193 4 E C 1.959 178.664 176.600 0.175 0.000 0.989 4 E CA 1.540 57.992 56.400 0.087 0.000 0.800 4 E CB -0.226 29.503 29.700 0.048 0.000 0.746 4 E HN 0.589 nan 8.360 nan 0.000 0.452 5 K N 1.240 121.718 120.400 0.131 0.000 2.057 5 K HA -0.195 4.125 4.320 0.001 0.000 0.207 5 K C 2.088 178.771 176.600 0.138 0.000 1.049 5 K CA 1.647 58.005 56.287 0.120 0.000 0.931 5 K CB -0.177 32.372 32.500 0.081 0.000 0.714 5 K HN 0.036 nan 8.250 nan 0.000 0.440 6 E N 0.538 120.828 120.200 0.150 0.000 2.058 6 E HA -0.229 4.121 4.350 0.001 0.000 0.194 6 E C 1.894 178.612 176.600 0.197 0.000 0.997 6 E CA 1.241 57.727 56.400 0.143 0.000 0.801 6 E CB -0.225 29.571 29.700 0.160 0.000 0.746 6 E HN 0.439 nan 8.360 nan 0.000 0.450 7 F N 1.704 121.761 119.950 0.177 0.000 2.126 7 F HA -0.174 4.353 4.527 0.001 0.000 0.299 7 F C 1.992 177.925 175.800 0.221 0.000 1.096 7 F CA 1.989 60.160 58.000 0.286 0.000 1.255 7 F CB 0.016 39.140 39.000 0.207 0.000 0.997 7 F HN 0.053 nan 8.300 nan 0.000 0.479 8 E N -0.369 120.047 120.200 0.359 0.000 2.150 8 E HA -0.246 4.105 4.350 0.001 0.000 0.193 8 E C 2.173 178.823 176.600 0.084 0.000 0.985 8 E CA 1.271 57.807 56.400 0.226 0.000 0.814 8 E CB -0.268 29.549 29.700 0.194 0.000 0.752 8 E HN 0.622 nan 8.360 nan 0.000 0.466 9 Q N 0.349 120.179 119.800 0.050 0.000 2.084 9 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 9 Q C 2.293 178.235 176.000 -0.095 0.000 0.978 9 Q CA 1.043 56.837 55.803 -0.014 0.000 0.844 9 Q CB -0.059 28.669 28.738 -0.016 0.000 0.898 9 Q HN 0.368 nan 8.270 nan 0.000 0.426 10 I N 0.757 121.212 120.570 -0.191 0.000 2.315 10 I HA -0.246 3.924 4.170 0.001 0.000 0.248 10 I C 1.602 177.535 176.117 -0.308 0.000 1.117 10 I CA 0.866 61.911 61.300 -0.425 0.000 1.404 10 I CB -0.216 37.245 38.000 -0.898 0.000 1.071 10 I HN 0.114 nan 8.210 nan 0.000 0.419 11 D N 0.915 121.257 120.400 -0.097 0.000 2.117 11 D HA -0.184 4.456 4.640 0.001 0.000 0.198 11 D C 2.054 178.374 176.300 0.035 0.000 0.982 11 D CA 1.125 55.168 54.000 0.072 0.000 0.828 11 D CB -0.058 40.811 40.800 0.115 0.000 0.967 11 D HN 0.055 nan 8.370 nan 0.000 0.464 12 K N 0.825 121.232 120.400 0.010 0.000 1.991 12 K HA -0.114 4.207 4.320 0.001 0.000 0.212 12 K C 1.938 178.532 176.600 -0.010 0.000 1.049 12 K CA 2.102 58.395 56.287 0.010 0.000 0.932 12 K CB -0.640 31.865 32.500 0.008 0.000 0.717 12 K HN 0.116 nan 8.250 nan 0.000 0.441 13 S N -1.139 114.534 115.700 -0.046 0.000 2.481 13 S HA 0.082 4.552 4.470 0.001 0.000 0.231 13 S C 1.275 175.844 174.600 -0.052 0.000 0.996 13 S CA 0.569 58.736 58.200 -0.055 0.000 0.942 13 S CB -0.610 62.540 63.200 -0.084 0.000 0.768 13 S HN 0.632 nan 8.310 nan 0.000 0.520 14 G N 0.810 109.581 108.800 -0.048 0.000 2.272 14 G HA2 -0.236 3.724 3.960 0.001 0.000 0.280 14 G HA3 -0.236 3.724 3.960 0.001 0.000 0.280 14 G C 0.373 175.246 174.900 -0.044 0.000 1.067 14 G CA 0.316 45.413 45.100 -0.004 0.000 0.902 14 G HN 0.610 nan 8.290 nan 0.000 0.500 15 S N -1.353 114.243 115.700 -0.174 0.000 2.597 15 S HA 0.195 4.665 4.470 0.001 0.000 0.224 15 S C 1.631 176.095 174.600 -0.227 0.000 0.955 15 S CA 0.299 58.381 58.200 -0.198 0.000 0.933 15 S CB -0.121 62.922 63.200 -0.260 0.000 0.788 15 S HN 0.611 nan 8.310 nan 0.000 0.488 16 W N 2.290 123.574 121.300 -0.027 0.000 2.355 16 W HA -0.127 4.533 4.660 0.001 0.000 0.309 16 W C 2.622 179.176 176.519 0.058 0.000 1.206 16 W CA 0.977 58.317 57.345 -0.009 0.000 1.284 16 W CB -0.429 29.008 29.460 -0.038 0.000 1.145 16 W HN 0.337 nan 8.180 nan 0.000 0.502 17 A N 0.506 123.485 122.820 0.265 0.000 1.883 17 A HA -0.185 4.135 4.320 0.001 0.000 0.217 17 A C 2.038 179.736 177.584 0.190 0.000 1.186 17 A CA 2.717 54.893 52.037 0.232 0.000 0.624 17 A CB -1.424 17.670 19.000 0.156 0.000 0.822 17 A HN 0.232 nan 8.150 nan 0.000 0.444 18 A N -0.365 122.510 122.820 0.092 0.000 1.933 18 A HA -0.060 4.260 4.320 0.001 0.000 0.218 18 A C 2.141 179.751 177.584 0.044 0.000 1.175 18 A CA 1.501 53.563 52.037 0.042 0.000 0.628 18 A CB -0.593 18.400 19.000 -0.013 0.000 0.814 18 A HN 0.514 nan 8.150 nan 0.000 0.444 19 I N -2.055 118.536 120.570 0.035 0.000 2.179 19 I HA -0.254 3.917 4.170 0.001 0.000 0.242 19 I C 2.482 178.686 176.117 0.146 0.000 1.088 19 I CA 1.720 63.038 61.300 0.031 0.000 1.357 19 I CB -0.394 37.569 38.000 -0.062 0.000 1.051 19 I HN 0.529 nan 8.210 nan 0.000 0.409 20 Y N 1.771 122.139 120.300 0.113 0.000 2.145 20 Y HA -0.263 4.287 4.550 0.001 0.000 0.286 20 Y C 2.647 178.616 175.900 0.115 0.000 1.145 20 Y CA 1.515 59.693 58.100 0.130 0.000 1.148 20 Y CB -0.299 38.255 38.460 0.157 0.000 0.981 20 Y HN 0.138 nan 8.280 nan 0.000 0.507 21 Q N 0.106 119.936 119.800 0.051 0.000 2.170 21 Q HA -0.192 4.148 4.340 0.001 0.000 0.203 21 Q C 1.849 177.901 176.000 0.085 0.000 0.976 21 Q CA 1.819 57.639 55.803 0.027 0.000 0.858 21 Q CB -0.611 28.189 28.738 0.103 0.000 0.907 21 Q HN 0.670 nan 8.270 nan 0.000 0.433 22 D N 0.056 120.475 120.400 0.031 0.000 2.117 22 D HA -0.095 4.545 4.640 0.001 0.000 0.198 22 D C 1.823 178.129 176.300 0.010 0.000 0.982 22 D CA 0.757 54.770 54.000 0.022 0.000 0.828 22 D CB -0.034 40.764 40.800 -0.003 0.000 0.967 22 D HN 0.191 nan 8.370 nan 0.000 0.464 23 I N 0.032 120.586 120.570 -0.028 0.000 2.202 23 I HA -0.195 3.975 4.170 0.001 0.000 0.242 23 I C 2.620 178.675 176.117 -0.104 0.000 1.091 23 I CA 0.804 62.078 61.300 -0.042 0.000 1.368 23 I CB -0.219 37.776 38.000 -0.008 0.000 1.058 23 I HN 0.004 nan 8.210 nan 0.000 0.410 24 R N -0.010 120.343 120.500 -0.245 0.000 2.091 24 R HA -0.201 4.140 4.340 0.001 0.000 0.238 24 R C 2.031 178.150 176.300 -0.301 0.000 1.136 24 R CA 1.647 57.544 56.100 -0.339 0.000 0.959 24 R CB -0.689 29.282 30.300 -0.550 0.000 0.856 24 R HN 0.481 nan 8.270 nan 0.000 0.437 25 H N 0.031 119.032 119.070 -0.114 0.000 2.555 25 H HA 0.060 4.617 4.556 0.001 0.000 0.269 25 H C 1.114 176.405 175.328 -0.061 0.000 0.988 25 H CA 0.464 56.467 56.048 -0.075 0.000 1.178 25 H CB 0.294 30.016 29.762 -0.067 0.000 1.373 25 H HN 0.124 nan 8.280 nan 0.000 0.588 26 E N 0.256 120.464 120.200 0.013 0.000 2.481 26 E HA 0.231 4.582 4.350 0.001 0.000 0.198 26 E C 0.625 177.208 176.600 -0.028 0.000 1.027 26 E CA -0.056 56.340 56.400 -0.006 0.000 0.900 26 E CB 0.387 30.085 29.700 -0.003 0.000 0.993 26 E HN 0.333 nan 8.360 nan 0.000 0.482 27 A N 2.061 124.856 122.820 -0.040 0.000 2.498 27 A HA 0.186 4.507 4.320 0.001 0.000 0.239 27 A C 0.929 178.483 177.584 -0.049 0.000 1.068 27 A CA -0.052 51.972 52.037 -0.022 0.000 0.766 27 A CB 0.176 19.167 19.000 -0.013 0.000 1.003 27 A HN 0.178 nan 8.150 nan 0.000 0.497 28 S N 1.088 116.757 115.700 -0.052 0.000 2.617 28 S HA 0.491 4.962 4.470 0.001 0.000 0.259 28 S C -0.376 174.071 174.600 -0.254 0.000 1.301 28 S CA -0.011 58.062 58.200 -0.211 0.000 0.984 28 S CB 0.957 64.033 63.200 -0.208 0.000 0.954 28 S HN 0.828 nan 8.310 nan 0.000 0.572 29 D N -1.057 118.978 120.400 -0.607 0.000 2.859 29 D HA 0.648 5.288 4.640 0.001 0.000 0.223 29 D C -1.715 173.985 176.300 -1.000 0.000 1.218 29 D CA -0.475 53.236 54.000 -0.482 0.000 0.850 29 D CB 1.104 41.780 40.800 -0.207 0.000 1.656 29 D HN 0.411 nan 8.370 nan 0.000 0.484 30 F N 1.108 120.740 119.950 -0.529 0.000 2.643 30 F HA 0.560 5.088 4.527 0.001 0.000 0.314 30 F C -1.999 173.747 175.800 -0.089 0.000 1.096 30 F CA -1.731 56.006 58.000 -0.439 0.000 0.953 30 F CB 1.585 40.138 39.000 -0.745 0.000 1.345 30 F HN 0.084 nan 8.300 nan 0.000 0.468 31 P HA 0.203 nan 4.420 nan 0.000 0.272 31 P C -0.703 176.775 177.300 0.296 0.000 1.223 31 P CA -0.149 63.078 63.100 0.212 0.000 0.784 31 P CB 0.482 32.273 31.700 0.151 0.000 0.923 32 C N 2.072 121.506 119.300 0.224 0.000 3.025 32 C HA 0.210 4.670 4.460 0.001 0.000 0.240 32 C C 1.814 176.863 174.990 0.099 0.000 2.061 32 C CA -0.424 58.711 59.018 0.195 0.000 1.571 32 C CB -0.842 27.009 27.740 0.185 0.000 3.075 32 C HN 0.643 nan 8.230 nan 0.000 0.479 33 R N 0.711 121.262 120.500 0.085 0.000 2.091 33 R HA -0.098 4.242 4.340 0.001 0.000 0.238 33 R C 1.851 178.144 176.300 -0.011 0.000 1.136 33 R CA 1.342 57.464 56.100 0.036 0.000 0.959 33 R CB -0.594 29.730 30.300 0.040 0.000 0.856 33 R HN 0.483 nan 8.270 nan 0.000 0.437 34 V N 1.503 121.417 119.914 0.000 0.000 2.295 34 V HA -0.211 3.910 4.120 0.001 0.000 0.246 34 V C 2.660 178.585 176.094 -0.282 0.000 1.049 34 V CA 1.858 64.117 62.300 -0.068 0.000 1.024 34 V CB -0.958 30.889 31.823 0.040 0.000 0.648 34 V HN 0.350 nan 8.190 nan 0.000 0.447 35 A N -0.490 122.183 122.820 -0.246 0.000 1.978 35 A HA -0.209 4.112 4.320 0.001 0.000 0.220 35 A C 2.143 179.533 177.584 -0.325 0.000 1.170 35 A CA 1.641 53.403 52.037 -0.459 0.000 0.636 35 A CB -0.345 18.641 19.000 -0.023 0.000 0.810 35 A HN 0.414 nan 8.150 nan 0.000 0.448 36 K N -0.417 119.887 120.400 -0.160 0.000 2.426 36 K HA 0.239 4.559 4.320 0.001 0.000 0.193 36 K C 0.251 176.788 176.600 -0.105 0.000 1.028 36 K CA -0.081 56.147 56.287 -0.099 0.000 1.047 36 K CB -0.387 32.093 32.500 -0.033 0.000 0.821 36 K HN 0.494 nan 8.250 nan 0.000 0.513 37 L N 2.088 123.224 121.223 -0.144 0.000 2.525 37 L HA -0.030 4.311 4.340 0.001 0.000 0.278 37 L C -1.184 175.628 176.870 -0.097 0.000 1.218 37 L CA -1.028 53.749 54.840 -0.104 0.000 0.878 37 L CB 0.045 42.038 42.059 -0.109 0.000 1.127 37 L HN -0.104 nan 8.230 nan 0.000 0.492 38 P HA -0.227 nan 4.420 nan 0.000 0.216 38 P C 1.102 178.377 177.300 -0.042 0.000 1.154 38 P CA 1.451 64.526 63.100 -0.041 0.000 0.865 38 P CB 0.059 31.745 31.700 -0.023 0.000 0.789 39 K N -1.505 118.870 120.400 -0.041 0.000 2.519 39 K HA -0.062 4.259 4.320 0.001 0.000 0.196 39 K C 0.936 177.515 176.600 -0.035 0.000 1.041 39 K CA 1.277 57.548 56.287 -0.026 0.000 0.954 39 K CB -0.558 31.932 32.500 -0.016 0.000 0.774 39 K HN 0.073 nan 8.250 nan 0.000 0.480 40 N N 1.071 119.714 118.700 -0.094 0.000 2.205 40 N HA 0.017 4.757 4.740 0.001 0.000 0.201 40 N C 0.828 176.292 175.510 -0.077 0.000 1.128 40 N CA 0.181 53.151 53.050 -0.133 0.000 0.867 40 N CB 0.568 38.770 38.487 -0.475 0.000 0.996 40 N HN 0.314 nan 8.380 nan 0.000 0.503 41 K N 1.672 122.043 120.400 -0.049 0.000 2.063 41 K HA -0.126 4.195 4.320 0.001 0.000 0.208 41 K C 0.982 177.587 176.600 0.010 0.000 1.048 41 K CA 1.542 57.817 56.287 -0.021 0.000 0.928 41 K CB 0.099 32.590 32.500 -0.015 0.000 0.713 41 K HN 0.179 nan 8.250 nan 0.000 0.442 42 N N 0.224 118.938 118.700 0.023 0.000 2.521 42 N HA -0.086 4.654 4.740 0.001 0.000 0.188 42 N C 0.753 176.300 175.510 0.060 0.000 1.146 42 N CA 0.538 53.607 53.050 0.033 0.000 0.893 42 N CB 0.018 38.525 38.487 0.034 0.000 0.975 42 N HN 0.190 nan 8.380 nan 0.000 0.451 43 R N -0.679 119.882 120.500 0.101 0.000 2.312 43 R HA 0.210 4.550 4.340 0.001 0.000 0.205 43 R C -0.443 175.951 176.300 0.157 0.000 0.904 43 R CA -0.115 56.086 56.100 0.169 0.000 1.052 43 R CB 0.101 30.587 30.300 0.309 0.000 1.014 43 R HN 0.194 nan 8.270 nan 0.000 0.503 44 N N 1.181 119.943 118.700 0.104 0.000 2.408 44 N HA 0.097 4.837 4.740 0.001 0.000 0.280 44 N C 0.324 175.809 175.510 -0.041 0.000 1.002 44 N CA -0.113 52.980 53.050 0.070 0.000 0.907 44 N CB 2.082 40.620 38.487 0.085 0.000 1.161 44 N HN 0.044 nan 8.380 nan 0.000 0.488 45 R N 2.126 122.544 120.500 -0.136 0.000 2.090 45 R HA -0.025 4.316 4.340 0.001 0.000 0.228 45 R C -0.394 175.582 176.300 -0.540 0.000 1.110 45 R CA 1.333 57.198 56.100 -0.392 0.000 0.973 45 R CB 0.197 30.151 30.300 -0.577 0.000 0.869 45 R HN 0.469 nan 8.270 nan 0.000 0.440 46 Y N -0.362 119.954 120.300 0.026 0.000 2.376 46 Y HA 0.317 4.867 4.550 0.001 0.000 0.340 46 Y C 0.825 176.742 175.900 0.028 0.000 0.965 46 Y CA -1.185 56.932 58.100 0.028 0.000 1.078 46 Y CB 1.498 39.974 38.460 0.028 0.000 1.193 46 Y HN -0.158 nan 8.280 nan 0.000 0.452 47 R N 0.803 121.414 120.500 0.184 0.000 2.103 47 R HA -0.186 4.155 4.340 0.001 0.000 0.242 47 R C -0.061 176.299 176.300 0.101 0.000 1.142 47 R CA 2.330 58.496 56.100 0.110 0.000 0.960 47 R CB 0.094 30.446 30.300 0.087 0.000 0.858 47 R HN 0.756 nan 8.270 nan 0.000 0.439 48 D N -0.417 120.051 120.400 0.112 0.000 2.340 48 D HA 0.092 4.733 4.640 0.001 0.000 0.217 48 D C -0.559 175.782 176.300 0.069 0.000 1.081 48 D CA 0.178 54.223 54.000 0.076 0.000 0.842 48 D CB 0.841 41.673 40.800 0.053 0.000 0.934 48 D HN -0.035 nan 8.370 nan 0.000 0.511 49 V N 1.034 121.009 119.914 0.102 0.000 2.334 49 V HA 0.384 4.504 4.120 0.001 0.000 0.281 49 V C -0.067 176.066 176.094 0.064 0.000 1.016 49 V CA -0.313 62.029 62.300 0.069 0.000 0.832 49 V CB 1.505 33.391 31.823 0.106 0.000 0.999 49 V HN -0.094 nan 8.190 nan 0.000 0.439 50 S N 6.565 122.270 115.700 0.009 0.000 2.569 50 S HA 0.665 5.135 4.470 0.001 0.000 0.280 50 S C -2.884 171.667 174.600 -0.082 0.000 1.111 50 S CA -1.100 57.114 58.200 0.024 0.000 0.887 50 S CB 2.779 66.013 63.200 0.057 0.000 1.095 50 S HN 0.590 nan 8.310 nan 0.000 0.476 51 P HA 0.370 nan 4.420 nan 0.000 0.279 51 P C -0.940 176.343 177.300 -0.028 0.000 1.239 51 P CA -0.461 62.571 63.100 -0.112 0.000 0.789 51 P CB 0.247 31.937 31.700 -0.016 0.000 0.933 52 F N 1.387 121.347 119.950 0.017 0.000 2.545 52 F HA 0.009 4.536 4.527 0.001 0.000 0.348 52 F C 1.946 177.729 175.800 -0.029 0.000 1.163 52 F CA 0.301 58.306 58.000 0.009 0.000 1.331 52 F CB -0.445 38.504 39.000 -0.087 0.000 1.138 52 F HN 0.322 nan 8.300 nan 0.000 0.602 53 D N 0.300 120.857 120.400 0.262 0.000 2.144 53 D HA -0.198 4.442 4.640 0.001 0.000 0.199 53 D C 2.194 178.566 176.300 0.121 0.000 0.984 53 D CA 1.682 55.781 54.000 0.167 0.000 0.834 53 D CB -0.422 40.472 40.800 0.156 0.000 0.955 53 D HN 0.707 nan 8.370 nan 0.000 0.465 54 H N 0.252 119.367 119.070 0.075 0.000 2.491 54 H HA 0.026 4.582 4.556 0.001 0.000 0.290 54 H C 1.182 176.545 175.328 0.058 0.000 1.050 54 H CA 1.544 57.592 56.048 0.001 0.000 1.309 54 H CB 0.067 29.727 29.762 -0.169 0.000 1.392 54 H HN 0.110 nan 8.280 nan 0.000 0.554 55 S N 0.488 115.986 115.700 -0.337 0.000 2.629 55 S HA 0.148 4.618 4.470 0.001 0.000 0.236 55 S C 0.772 175.352 174.600 -0.033 0.000 1.010 55 S CA -0.928 57.200 58.200 -0.120 0.000 0.981 55 S CB 0.191 63.315 63.200 -0.127 0.000 0.919 55 S HN 0.523 nan 8.310 nan 0.000 0.514 56 R N 1.021 121.511 120.500 -0.016 0.000 2.694 56 R HA 0.366 4.707 4.340 0.001 0.000 0.268 56 R C -0.326 175.960 176.300 -0.024 0.000 1.061 56 R CA -0.556 55.536 56.100 -0.013 0.000 1.133 56 R CB 0.167 30.488 30.300 0.035 0.000 1.020 56 R HN 0.114 nan 8.270 nan 0.000 0.475 57 I N 2.064 122.589 120.570 -0.075 0.000 2.395 57 I HA 0.164 4.335 4.170 0.001 0.000 0.289 57 I C 0.402 176.466 176.117 -0.088 0.000 1.023 57 I CA -0.415 60.834 61.300 -0.085 0.000 1.350 57 I CB 1.200 39.118 38.000 -0.138 0.000 1.409 57 I HN 0.630 nan 8.210 nan 0.000 0.507 58 K N 6.578 126.960 120.400 -0.031 0.000 2.185 58 K HA 0.521 4.842 4.320 0.001 0.000 0.269 58 K C -0.698 175.888 176.600 -0.023 0.000 0.987 58 K CA -0.746 55.542 56.287 0.003 0.000 0.865 58 K CB 1.815 34.366 32.500 0.086 0.000 1.090 58 K HN 0.409 nan 8.250 nan 0.000 0.450 59 L N 3.666 124.856 121.223 -0.054 0.000 2.367 59 L HA 0.142 4.483 4.340 0.001 0.000 0.275 59 L C 0.405 177.323 176.870 0.080 0.000 1.129 59 L CA -0.249 54.545 54.840 -0.077 0.000 0.839 59 L CB 0.161 42.160 42.059 -0.099 0.000 1.133 59 L HN 0.567 nan 8.230 nan 0.000 0.453 60 H N 3.827 122.904 119.070 0.011 0.000 2.855 60 H HA 0.290 4.846 4.556 0.001 0.000 0.238 60 H C -0.262 175.084 175.328 0.031 0.000 1.847 60 H CA -0.254 55.810 56.048 0.026 0.000 1.368 60 H CB 0.259 30.048 29.762 0.045 0.000 1.758 60 H HN 0.571 nan 8.280 nan 0.000 0.546 61 Q N 0.430 120.308 119.800 0.129 0.000 2.841 61 Q HA 0.060 4.400 4.340 0.001 0.000 0.309 61 Q C -0.022 176.013 176.000 0.058 0.000 0.868 61 Q CA -0.984 54.870 55.803 0.086 0.000 0.760 61 Q CB 1.928 30.712 28.738 0.077 0.000 1.454 61 Q HN 0.424 nan 8.270 nan 0.000 0.449 62 E N 0.878 121.109 120.200 0.051 0.000 3.791 62 E HA -0.306 4.045 4.350 0.001 0.000 0.388 62 E C 0.699 177.319 176.600 0.034 0.000 1.636 62 E CA 2.088 58.513 56.400 0.041 0.000 2.031 62 E CB -0.387 29.339 29.700 0.044 0.000 1.715 62 E HN 0.959 nan 8.360 nan 0.000 0.386 63 D N 0.253 120.672 120.400 0.031 0.000 2.213 63 D HA -0.084 4.557 4.640 0.001 0.000 0.205 63 D C 0.480 176.795 176.300 0.024 0.000 0.961 63 D CA 0.492 54.508 54.000 0.027 0.000 0.853 63 D CB -0.151 40.664 40.800 0.026 0.000 0.967 63 D HN 0.050 nan 8.370 nan 0.000 0.496 64 N N 1.190 119.900 118.700 0.017 0.000 2.476 64 N HA 0.077 4.818 4.740 0.001 0.000 0.257 64 N C -0.564 174.938 175.510 -0.013 0.000 0.970 64 N CA -0.287 52.768 53.050 0.008 0.000 0.938 64 N CB 1.494 39.978 38.487 -0.004 0.000 1.144 64 N HN 0.047 nan 8.380 nan 0.000 0.500 65 D N 2.016 122.428 120.400 0.021 0.000 2.340 65 D HA -0.052 4.588 4.640 0.001 0.000 0.217 65 D C -0.031 176.264 176.300 -0.009 0.000 1.081 65 D CA -0.164 53.841 54.000 0.008 0.000 0.842 65 D CB -0.545 40.283 40.800 0.047 0.000 0.934 65 D HN 0.359 nan 8.370 nan 0.000 0.511 66 Y N 1.156 121.391 120.300 -0.108 0.000 2.335 66 Y HA 0.453 5.003 4.550 0.001 0.000 0.331 66 Y C -0.542 175.273 175.900 -0.141 0.000 1.094 66 Y CA -0.747 57.292 58.100 -0.102 0.000 1.253 66 Y CB 0.514 38.932 38.460 -0.070 0.000 1.203 66 Y HN 0.006 nan 8.280 nan 0.000 0.508 67 I N 6.425 126.317 120.570 -1.129 0.000 2.692 67 I HA 0.237 4.407 4.170 0.001 0.000 0.293 67 I C -1.224 174.285 176.117 -1.013 0.000 1.200 67 I CA -0.861 59.909 61.300 -0.883 0.000 1.036 67 I CB 1.504 39.260 38.000 -0.406 0.000 1.258 67 I HN 0.628 nan 8.210 nan 0.000 0.421 68 N N 6.518 124.834 118.700 -0.641 0.000 2.498 68 N HA 0.436 5.176 4.740 0.001 0.000 0.277 68 N C -1.134 174.257 175.510 -0.199 0.000 1.208 68 N CA 0.339 53.222 53.050 -0.279 0.000 1.029 68 N CB 0.236 38.699 38.487 -0.040 0.000 1.403 68 N HN 0.666 nan 8.380 nan 0.000 0.500 69 A N 1.658 124.354 122.820 -0.208 0.000 2.566 69 A HA 0.642 4.962 4.320 0.001 0.000 0.297 69 A C -1.058 176.458 177.584 -0.114 0.000 1.059 69 A CA -0.658 51.291 52.037 -0.147 0.000 0.691 69 A CB 1.149 20.040 19.000 -0.182 0.000 1.282 69 A HN 0.355 nan 8.150 nan 0.000 0.401 70 S N 0.442 116.097 115.700 -0.075 0.000 2.536 70 S HA 0.635 5.105 4.470 0.001 0.000 0.287 70 S C -1.093 173.494 174.600 -0.022 0.000 1.101 70 S CA -0.525 57.648 58.200 -0.044 0.000 0.950 70 S CB 1.617 64.795 63.200 -0.037 0.000 1.056 70 S HN 1.171 nan 8.310 nan 0.000 0.481 71 L N 3.657 124.873 121.223 -0.012 0.000 2.255 71 L HA 0.552 4.893 4.340 0.001 0.000 0.289 71 L C -1.076 175.729 176.870 -0.108 0.000 1.046 71 L CA -0.115 54.701 54.840 -0.039 0.000 0.816 71 L CB -0.079 41.958 42.059 -0.037 0.000 1.197 71 L HN 0.618 nan 8.230 nan 0.000 0.427 72 I N 5.281 125.759 120.570 -0.154 0.000 2.312 72 I HA 0.295 4.466 4.170 0.001 0.000 0.290 72 I C -0.242 175.590 176.117 -0.475 0.000 1.008 72 I CA -0.679 60.375 61.300 -0.410 0.000 1.226 72 I CB 1.241 39.216 38.000 -0.041 0.000 1.371 72 I HN 0.616 nan 8.210 nan 0.000 0.468 73 K N 7.769 127.602 120.400 -0.945 0.000 2.483 73 K HA 0.430 4.751 4.320 0.001 0.000 0.256 73 K C -0.966 175.433 176.600 -0.335 0.000 0.961 73 K CA -0.549 55.458 56.287 -0.467 0.000 0.873 73 K CB 0.932 33.247 32.500 -0.307 0.000 1.107 73 K HN 0.385 nan 8.250 nan 0.000 0.432 74 M N 3.855 123.382 119.600 -0.121 0.000 2.111 74 M HA 0.156 4.637 4.480 0.001 0.000 0.351 74 M C 0.647 176.959 176.300 0.020 0.000 1.214 74 M CA -0.293 55.019 55.300 0.021 0.000 1.120 74 M CB 0.704 33.357 32.600 0.088 0.000 1.443 74 M HN 0.724 nan 8.290 nan 0.000 0.429 75 E N 2.420 122.653 120.200 0.056 0.000 2.021 75 E HA -0.220 4.130 4.350 0.001 0.000 0.200 75 E C 1.599 178.219 176.600 0.034 0.000 1.015 75 E CA 2.024 58.450 56.400 0.044 0.000 0.824 75 E CB 0.124 29.865 29.700 0.069 0.000 0.762 75 E HN 0.720 nan 8.360 nan 0.000 0.454 76 E N -0.890 119.339 120.200 0.048 0.000 2.110 76 E HA -0.173 4.177 4.350 0.001 0.000 0.193 76 E C 1.751 178.370 176.600 0.032 0.000 0.988 76 E CA 0.963 57.387 56.400 0.039 0.000 0.804 76 E CB -0.152 29.576 29.700 0.048 0.000 0.745 76 E HN 0.288 nan 8.360 nan 0.000 0.458 77 A N 0.151 122.993 122.820 0.037 0.000 2.168 77 A HA -0.093 4.227 4.320 0.001 0.000 0.215 77 A C 0.966 178.548 177.584 -0.003 0.000 1.152 77 A CA 0.755 52.810 52.037 0.030 0.000 0.716 77 A CB -0.145 18.888 19.000 0.055 0.000 0.794 77 A HN 0.437 nan 8.150 nan 0.000 0.465 78 Q N -2.081 117.710 119.800 -0.015 0.000 2.463 78 Q HA -0.213 4.128 4.340 0.001 0.000 0.299 78 Q C -0.177 175.771 176.000 -0.087 0.000 1.353 78 Q CA 0.952 56.730 55.803 -0.042 0.000 0.828 78 Q CB -1.007 27.713 28.738 -0.030 0.000 1.157 78 Q HN 0.710 nan 8.270 nan 0.000 0.436 79 R N -0.439 119.983 120.500 -0.129 0.000 2.584 79 R HA 0.623 4.964 4.340 0.001 0.000 0.276 79 R C -1.505 174.573 176.300 -0.369 0.000 1.046 79 R CA -0.277 55.660 56.100 -0.270 0.000 0.906 79 R CB 2.005 32.110 30.300 -0.325 0.000 1.215 79 R HN 0.054 nan 8.270 nan 0.000 0.449 80 S N 2.281 117.714 115.700 -0.445 0.000 2.568 80 S HA 0.716 5.186 4.470 0.001 0.000 0.302 80 S C -1.641 172.661 174.600 -0.497 0.000 1.082 80 S CA -0.486 57.494 58.200 -0.366 0.000 1.009 80 S CB 0.946 64.024 63.200 -0.204 0.000 1.069 80 S HN 0.442 nan 8.310 nan 0.000 0.500 81 Y N 0.051 120.308 120.300 -0.071 0.000 2.544 81 Y HA 0.549 5.099 4.550 0.001 0.000 0.342 81 Y C -0.506 175.360 175.900 -0.056 0.000 1.062 81 Y CA -0.934 57.149 58.100 -0.030 0.000 1.023 81 Y CB 0.962 39.435 38.460 0.022 0.000 1.308 81 Y HN 0.426 nan 8.280 nan 0.000 0.457 82 I N 3.774 124.417 120.570 0.122 0.000 2.330 82 I HA 0.295 4.465 4.170 0.001 0.000 0.289 82 I C -1.209 174.927 176.117 0.031 0.000 1.001 82 I CA -0.627 60.688 61.300 0.025 0.000 1.193 82 I CB 1.030 39.001 38.000 -0.048 0.000 1.345 82 I HN 0.333 nan 8.210 nan 0.000 0.461 83 L N 6.407 127.636 121.223 0.010 0.000 2.282 83 L HA 0.541 4.882 4.340 0.001 0.000 0.288 83 L C 0.180 177.037 176.870 -0.022 0.000 1.033 83 L CA 0.240 55.078 54.840 -0.003 0.000 0.807 83 L CB 1.692 43.743 42.059 -0.014 0.000 1.209 83 L HN 0.519 nan 8.230 nan 0.000 0.423 84 T N 1.692 116.248 114.554 0.003 0.000 2.838 84 T HA 0.501 4.852 4.350 0.001 0.000 0.292 84 T C -0.933 173.773 174.700 0.012 0.000 1.113 84 T CA -0.639 61.453 62.100 -0.012 0.000 1.008 84 T CB 1.388 70.244 68.868 -0.021 0.000 1.259 84 T HN 0.652 nan 8.240 nan 0.000 0.520 85 Q N 0.818 120.599 119.800 -0.032 0.000 2.249 85 Q HA 0.613 4.954 4.340 0.001 0.000 0.226 85 Q C 0.482 176.393 176.000 -0.149 0.000 0.983 85 Q CA -0.952 54.834 55.803 -0.028 0.000 0.930 85 Q CB 0.342 29.063 28.738 -0.028 0.000 1.193 85 Q HN 0.756 nan 8.270 nan 0.000 0.508 86 G N 1.759 110.496 108.800 -0.106 0.000 2.343 86 G HA2 0.281 4.242 3.960 0.001 0.000 0.254 86 G HA3 0.281 4.242 3.960 0.001 0.000 0.254 86 G C -2.370 172.304 174.900 -0.376 0.000 1.277 86 G CA -0.938 43.992 45.100 -0.284 0.000 0.909 86 G HN 0.448 nan 8.290 nan 0.000 0.502 87 P HA 0.020 nan 4.420 nan 0.000 0.265 87 P C 0.155 177.325 177.300 -0.218 0.000 1.187 87 P CA 0.203 63.020 63.100 -0.471 0.000 0.766 87 P CB 0.624 31.858 31.700 -0.776 0.000 0.820 88 L N 5.952 127.089 121.223 -0.143 0.000 2.431 88 L HA 0.300 4.641 4.340 0.001 0.000 0.260 88 L C -1.195 175.649 176.870 -0.044 0.000 1.098 88 L CA -1.959 52.831 54.840 -0.083 0.000 0.800 88 L CB 0.684 42.703 42.059 -0.066 0.000 1.210 88 L HN 0.293 nan 8.230 nan 0.000 0.465 89 P HA -0.145 nan 4.420 nan 0.000 0.216 89 P C 0.544 177.849 177.300 0.007 0.000 1.150 89 P CA 1.189 64.292 63.100 0.006 0.000 0.837 89 P CB 0.028 31.728 31.700 0.001 0.000 0.786 90 N N -1.813 116.881 118.700 -0.010 0.000 2.336 90 N HA -0.006 4.734 4.740 0.001 0.000 0.189 90 N C 0.698 176.146 175.510 -0.103 0.000 1.113 90 N CA 0.950 53.986 53.050 -0.023 0.000 0.858 90 N CB -0.920 37.575 38.487 0.013 0.000 0.970 90 N HN 0.171 nan 8.380 nan 0.000 0.471 91 T N -4.402 110.094 114.554 -0.096 0.000 3.084 91 T HA 0.223 4.573 4.350 0.001 0.000 0.270 91 T C 1.521 176.113 174.700 -0.179 0.000 1.008 91 T CA -0.268 61.740 62.100 -0.154 0.000 0.900 91 T CB -0.903 67.991 68.868 0.043 0.000 1.084 91 T HN 0.095 nan 8.240 nan 0.000 0.538 92 C N 1.716 120.946 119.300 -0.116 0.000 2.413 92 C HA 0.113 4.574 4.460 0.001 0.000 0.276 92 C C 3.073 177.902 174.990 -0.270 0.000 1.248 92 C CA 1.077 60.045 59.018 -0.082 0.000 1.742 92 C CB -1.352 26.516 27.740 0.213 0.000 2.017 92 C HN 0.779 nan 8.230 nan 0.000 0.481 93 G N -0.657 107.980 108.800 -0.271 0.000 2.418 93 G HA2 -0.204 3.757 3.960 0.001 0.000 0.217 93 G HA3 -0.204 3.757 3.960 0.001 0.000 0.217 93 G C 1.112 175.920 174.900 -0.153 0.000 1.158 93 G CA 0.932 45.864 45.100 -0.280 0.000 0.771 93 G HN 0.743 nan 8.290 nan 0.000 0.545 94 H N -1.246 117.785 119.070 -0.066 0.000 2.353 94 H HA -0.026 4.530 4.556 0.001 0.000 0.300 94 H C 2.207 177.435 175.328 -0.167 0.000 1.090 94 H CA 1.033 57.025 56.048 -0.092 0.000 1.327 94 H CB -0.150 29.562 29.762 -0.083 0.000 1.383 94 H HN 0.355 nan 8.280 nan 0.000 0.508 95 F N 0.519 120.316 119.950 -0.255 0.000 2.069 95 F HA -0.275 4.253 4.527 0.001 0.000 0.298 95 F C 1.601 177.090 175.800 -0.518 0.000 1.113 95 F CA 1.567 59.279 58.000 -0.480 0.000 1.214 95 F CB -0.455 38.098 39.000 -0.746 0.000 0.978 95 F HN 0.118 nan 8.300 nan 0.000 0.474 96 W N 0.794 122.013 121.300 -0.136 0.000 2.402 96 W HA -0.074 4.586 4.660 0.001 0.000 0.286 96 W C 2.543 178.997 176.519 -0.108 0.000 1.221 96 W CA 1.177 58.432 57.345 -0.149 0.000 1.257 96 W CB -0.612 28.756 29.460 -0.153 0.000 1.120 96 W HN 0.144 nan 8.180 nan 0.000 0.551 97 E N 0.766 120.997 120.200 0.051 0.000 2.085 97 E HA -0.316 4.034 4.350 0.001 0.000 0.194 97 E C 2.122 178.725 176.600 0.006 0.000 0.994 97 E CA 1.802 58.240 56.400 0.063 0.000 0.801 97 E CB -0.350 29.377 29.700 0.044 0.000 0.743 97 E HN 0.328 nan 8.360 nan 0.000 0.453 98 M N 0.206 119.711 119.600 -0.159 0.000 2.086 98 M HA -0.154 4.326 4.480 0.001 0.000 0.261 98 M C 2.121 178.287 176.300 -0.222 0.000 1.067 98 M CA 1.315 56.468 55.300 -0.246 0.000 1.116 98 M CB 0.030 32.409 32.600 -0.368 0.000 1.348 98 M HN 0.061 nan 8.290 nan 0.000 0.407 99 V N 0.261 120.008 119.914 -0.278 0.000 2.332 99 V HA -0.326 3.795 4.120 0.001 0.000 0.248 99 V C 2.136 178.249 176.094 0.032 0.000 1.055 99 V CA 2.287 64.497 62.300 -0.150 0.000 1.038 99 V CB -1.101 30.710 31.823 -0.020 0.000 0.651 99 V HN 0.762 nan 8.190 nan 0.000 0.450 100 W N 1.196 122.482 121.300 -0.024 0.000 2.348 100 W HA -0.174 4.487 4.660 0.000 0.000 0.324 100 W C 2.440 178.942 176.519 -0.028 0.000 1.209 100 W CA 2.051 59.404 57.345 0.012 0.000 1.275 100 W CB -0.429 29.056 29.460 0.041 0.000 1.175 100 W HN 0.321 nan 8.180 nan 0.000 0.461 101 E N -0.194 120.085 120.200 0.132 0.000 2.147 101 E HA -0.286 4.065 4.350 0.001 0.000 0.199 101 E C 1.903 178.429 176.600 -0.123 0.000 1.005 101 E CA 1.519 57.901 56.400 -0.031 0.000 0.810 101 E CB -0.309 29.231 29.700 -0.266 0.000 0.736 101 E HN 0.262 nan 8.360 nan 0.000 0.460 102 Q N 0.152 119.867 119.800 -0.142 0.000 2.403 102 Q HA 0.031 4.371 4.340 0.001 0.000 0.203 102 Q C -0.101 175.833 176.000 -0.111 0.000 0.932 102 Q CA 0.236 55.970 55.803 -0.116 0.000 0.945 102 Q CB 0.314 28.975 28.738 -0.128 0.000 1.045 102 Q HN 0.250 nan 8.270 nan 0.000 0.511 103 K N 0.426 120.725 120.400 -0.169 0.000 3.035 103 K HA -0.125 4.195 4.320 0.001 0.000 0.262 103 K C -0.409 176.132 176.600 -0.098 0.000 1.024 103 K CA 0.332 56.505 56.287 -0.190 0.000 0.748 103 K CB -1.962 30.446 32.500 -0.153 0.000 1.247 103 K HN 0.068 nan 8.250 nan 0.000 0.482 104 S N 0.352 116.002 115.700 -0.082 0.000 2.579 104 S HA 0.137 4.607 4.470 0.001 0.000 0.275 104 S C 1.315 175.889 174.600 -0.043 0.000 1.345 104 S CA -0.679 57.497 58.200 -0.041 0.000 1.031 104 S CB 1.603 64.775 63.200 -0.047 0.000 0.892 104 S HN 0.316 nan 8.310 nan 0.000 0.529 105 R N 0.908 121.368 120.500 -0.066 0.000 2.250 105 R HA 0.191 4.532 4.340 0.001 0.000 0.194 105 R C 0.582 176.878 176.300 -0.005 0.000 0.927 105 R CA 0.335 56.338 56.100 -0.161 0.000 1.052 105 R CB 0.211 30.154 30.300 -0.594 0.000 1.055 105 R HN 0.720 nan 8.270 nan 0.000 0.537 106 G N 0.225 109.069 108.800 0.073 0.000 2.563 106 G HA2 0.529 4.489 3.960 0.001 0.000 0.302 106 G HA3 0.529 4.489 3.960 0.001 0.000 0.302 106 G C -1.637 173.377 174.900 0.189 0.000 1.301 106 G CA -0.318 44.899 45.100 0.195 0.000 0.965 106 G HN -0.039 nan 8.290 nan 0.000 0.480 107 V N 0.998 121.051 119.914 0.231 0.000 2.531 107 V HA 0.465 4.585 4.120 0.001 0.000 0.301 107 V C -0.436 175.691 176.094 0.055 0.000 1.034 107 V CA -0.678 61.721 62.300 0.165 0.000 0.865 107 V CB 1.759 33.754 31.823 0.287 0.000 0.995 107 V HN 0.566 nan 8.190 nan 0.000 0.424 108 V N 6.255 126.155 119.914 -0.024 0.000 2.370 108 V HA 0.519 4.640 4.120 0.001 0.000 0.283 108 V C -0.071 175.830 176.094 -0.321 0.000 1.023 108 V CA -0.344 61.875 62.300 -0.136 0.000 0.857 108 V CB 1.537 33.143 31.823 -0.363 0.000 0.985 108 V HN 0.909 nan 8.190 nan 0.000 0.443 109 M N 5.968 125.349 119.600 -0.365 0.000 2.243 109 M HA 0.540 5.021 4.480 0.001 0.000 0.324 109 M C -0.718 175.397 176.300 -0.308 0.000 1.031 109 M CA -0.359 54.565 55.300 -0.627 0.000 0.949 109 M CB 1.436 33.680 32.600 -0.594 0.000 1.615 109 M HN 0.562 nan 8.290 nan 0.000 0.430 110 L N 3.788 124.783 121.223 -0.379 0.000 2.858 110 L HA 0.291 4.632 4.340 0.001 0.000 0.251 110 L C 0.316 177.145 176.870 -0.068 0.000 1.149 110 L CA -0.453 54.279 54.840 -0.180 0.000 0.955 110 L CB -0.433 41.365 42.059 -0.434 0.000 1.289 110 L HN 0.728 nan 8.230 nan 0.000 0.542 111 N N 0.161 118.837 118.700 -0.041 0.000 2.815 111 N HA 0.458 5.199 4.740 0.001 0.000 0.315 111 N C -0.562 175.109 175.510 0.269 0.000 1.320 111 N CA -0.780 52.313 53.050 0.071 0.000 0.846 111 N CB 1.260 39.758 38.487 0.018 0.000 1.344 111 N HN -0.091 nan 8.380 nan 0.000 0.593 112 R N -0.623 120.027 120.500 0.251 0.000 2.778 112 R HA 0.461 4.802 4.340 0.001 0.000 0.277 112 R C -0.700 175.752 176.300 0.253 0.000 0.977 112 R CA -1.049 55.244 56.100 0.321 0.000 0.950 112 R CB 2.176 32.612 30.300 0.227 0.000 1.165 112 R HN 0.412 nan 8.270 nan 0.000 0.474 113 V N 4.113 124.189 119.914 0.270 0.000 2.508 113 V HA 0.336 4.456 4.120 0.001 0.000 0.281 113 V C -0.511 175.648 176.094 0.107 0.000 1.041 113 V CA 0.317 62.721 62.300 0.173 0.000 1.016 113 V CB 0.453 32.337 31.823 0.101 0.000 0.984 113 V HN 0.630 nan 8.190 nan 0.000 0.478 114 M N 5.332 124.982 119.600 0.083 0.000 2.267 114 M HA 0.408 4.888 4.480 0.001 0.000 0.289 114 M C 0.286 176.609 176.300 0.038 0.000 1.043 114 M CA -0.311 55.025 55.300 0.060 0.000 0.928 114 M CB 2.271 34.914 32.600 0.072 0.000 1.613 114 M HN 0.678 nan 8.290 nan 0.000 0.450 115 E N 1.692 121.905 120.200 0.022 0.000 2.447 115 E HA 0.105 4.455 4.350 0.001 0.000 0.195 115 E C -0.344 176.266 176.600 0.016 0.000 1.028 115 E CA 0.707 57.113 56.400 0.011 0.000 0.876 115 E CB 0.760 30.458 29.700 -0.003 0.000 0.885 115 E HN 0.503 nan 8.360 nan 0.000 0.500 116 K N -0.843 119.572 120.400 0.025 0.000 2.340 116 K HA 0.632 4.952 4.320 0.001 0.000 0.244 116 K C -0.188 176.437 176.600 0.042 0.000 0.973 116 K CA -0.250 56.054 56.287 0.029 0.000 0.828 116 K CB 2.191 34.705 32.500 0.025 0.000 1.226 116 K HN 0.140 nan 8.250 nan 0.000 0.437 117 G N 0.031 108.859 108.800 0.045 0.000 2.526 117 G HA2 -0.197 3.764 3.960 0.001 0.000 0.250 117 G HA3 -0.197 3.764 3.960 0.001 0.000 0.250 117 G C 0.018 174.962 174.900 0.075 0.000 1.289 117 G CA -0.244 44.892 45.100 0.061 0.000 0.947 117 G HN 0.422 nan 8.290 nan 0.000 0.517 118 S N -0.629 115.133 115.700 0.104 0.000 2.520 118 S HA 0.306 4.776 4.470 0.001 0.000 0.219 118 S C 0.962 175.699 174.600 0.229 0.000 1.028 118 S CA 0.235 58.523 58.200 0.147 0.000 0.921 118 S CB 0.093 63.380 63.200 0.145 0.000 0.844 118 S HN 0.517 nan 8.310 nan 0.000 0.495 119 L N 2.492 123.831 121.223 0.192 0.000 2.603 119 L HA 0.413 4.753 4.340 0.001 0.000 0.242 119 L C 0.077 177.040 176.870 0.155 0.000 1.169 119 L CA -0.246 54.732 54.840 0.229 0.000 1.029 119 L CB 0.333 42.490 42.059 0.164 0.000 1.361 119 L HN -0.060 nan 8.230 nan 0.000 0.439 120 K N 0.506 120.977 120.400 0.119 0.000 2.526 120 K HA 0.750 5.071 4.320 0.001 0.000 0.256 120 K C -0.697 175.934 176.600 0.052 0.000 1.035 120 K CA -0.618 55.708 56.287 0.066 0.000 1.011 120 K CB 2.047 34.563 32.500 0.026 0.000 1.343 120 K HN 0.337 nan 8.250 nan 0.000 0.510 121 C N 0.492 119.818 119.300 0.044 0.000 3.259 121 C HA 0.412 4.872 4.460 0.001 0.000 0.451 121 C C -0.811 174.217 174.990 0.064 0.000 0.923 121 C CA -0.682 58.366 59.018 0.049 0.000 1.168 121 C CB -0.101 27.714 27.740 0.125 0.000 1.590 121 C HN 0.893 nan 8.230 nan 0.000 0.644 122 A N 3.697 126.544 122.820 0.045 0.000 2.386 122 A HA 0.547 4.868 4.320 0.001 0.000 0.246 122 A C 0.169 177.803 177.584 0.084 0.000 1.089 122 A CA 0.117 52.184 52.037 0.050 0.000 0.790 122 A CB 0.229 19.254 19.000 0.042 0.000 1.042 122 A HN 1.098 nan 8.150 nan 0.000 0.497 123 Q N 0.653 120.427 119.800 -0.043 0.000 2.472 123 Q HA 0.309 4.650 4.340 0.001 0.000 0.227 123 Q C -0.308 175.621 176.000 -0.119 0.000 1.156 123 Q CA 0.234 55.871 55.803 -0.277 0.000 0.924 123 Q CB -0.392 28.139 28.738 -0.345 0.000 1.354 123 Q HN 0.689 nan 8.270 nan 0.000 0.525 124 Y N 1.524 121.842 120.300 0.030 0.000 2.466 124 Y HA 0.337 4.887 4.550 0.001 0.000 0.272 124 Y C -0.543 175.718 175.900 0.600 0.000 1.169 124 Y CA -1.157 57.117 58.100 0.289 0.000 1.285 124 Y CB -0.268 38.266 38.460 0.123 0.000 1.078 124 Y HN 0.423 nan 8.280 nan 0.000 0.523 125 W N 0.001 121.237 121.300 -0.107 0.000 2.950 125 W HA 0.789 5.449 4.660 0.001 0.000 0.340 125 W C -3.313 173.138 176.519 -0.114 0.000 1.139 125 W CA -3.396 53.904 57.345 -0.077 0.000 1.188 125 W CB 0.699 29.995 29.460 -0.272 0.000 1.426 125 W HN -0.355 nan 8.180 nan 0.000 0.531 126 P HA 0.035 nan 4.420 nan 0.000 0.271 126 P C 0.360 177.559 177.300 -0.168 0.000 1.216 126 P CA 0.061 63.072 63.100 -0.148 0.000 0.771 126 P CB 1.053 32.717 31.700 -0.060 0.000 0.864 127 Q N 1.834 121.486 119.800 -0.247 0.000 2.408 127 Q HA 0.119 4.459 4.340 0.001 0.000 0.205 127 Q C -0.031 175.943 176.000 -0.043 0.000 0.919 127 Q CA 0.591 56.309 55.803 -0.142 0.000 0.932 127 Q CB 0.261 28.876 28.738 -0.204 0.000 1.058 127 Q HN 0.331 nan 8.270 nan 0.000 0.517 128 K N 1.373 121.738 120.400 -0.057 0.000 2.413 128 K HA 0.212 4.532 4.320 0.001 0.000 0.257 128 K C -0.244 176.337 176.600 -0.031 0.000 0.946 128 K CA -0.309 55.956 56.287 -0.038 0.000 0.823 128 K CB 2.061 34.529 32.500 -0.052 0.000 1.109 128 K HN -0.084 nan 8.250 nan 0.000 0.427 129 E N 1.540 121.730 120.200 -0.016 0.000 2.114 129 E HA -0.265 4.085 4.350 0.001 0.000 0.199 129 E C 1.444 178.026 176.600 -0.029 0.000 1.008 129 E CA 1.799 58.189 56.400 -0.017 0.000 0.810 129 E CB 0.203 29.896 29.700 -0.012 0.000 0.739 129 E HN 0.603 nan 8.360 nan 0.000 0.456 130 E N 0.693 120.874 120.200 -0.032 0.000 2.482 130 E HA -0.106 4.244 4.350 0.001 0.000 0.196 130 E C 0.217 176.788 176.600 -0.048 0.000 1.047 130 E CA 0.639 57.017 56.400 -0.037 0.000 0.869 130 E CB 0.068 29.749 29.700 -0.033 0.000 0.836 130 E HN 0.039 nan 8.360 nan 0.000 0.520 131 K N 2.510 122.876 120.400 -0.058 0.000 2.562 131 K HA 0.061 4.382 4.320 0.001 0.000 0.206 131 K C -0.074 176.472 176.600 -0.091 0.000 1.033 131 K CA -0.417 55.825 56.287 -0.075 0.000 1.029 131 K CB 0.779 33.231 32.500 -0.081 0.000 1.393 131 K HN 0.119 nan 8.250 nan 0.000 0.539 132 E N 3.311 123.456 120.200 -0.092 0.000 2.391 132 E HA 0.083 4.433 4.350 0.001 0.000 0.255 132 E C -0.422 176.079 176.600 -0.164 0.000 1.187 132 E CA -0.018 56.315 56.400 -0.111 0.000 0.941 132 E CB 0.888 30.530 29.700 -0.098 0.000 1.010 132 E HN 0.314 nan 8.360 nan 0.000 0.458 133 M N 1.092 120.561 119.600 -0.218 0.000 2.364 133 M HA 0.383 4.864 4.480 0.001 0.000 0.334 133 M C -0.876 175.127 176.300 -0.496 0.000 1.107 133 M CA -1.049 54.020 55.300 -0.384 0.000 0.988 133 M CB 1.520 33.836 32.600 -0.473 0.000 1.673 133 M HN 0.375 nan 8.290 nan 0.000 0.441 134 I N 2.657 122.907 120.570 -0.533 0.000 2.433 134 I HA 0.382 4.552 4.170 0.001 0.000 0.292 134 I C -1.152 174.627 176.117 -0.564 0.000 1.001 134 I CA -0.117 60.934 61.300 -0.416 0.000 1.119 134 I CB 1.267 39.142 38.000 -0.208 0.000 1.289 134 I HN 0.420 nan 8.210 nan 0.000 0.438 135 F N 5.063 125.004 119.950 -0.015 0.000 2.308 135 F HA 0.389 4.916 4.527 0.001 0.000 0.370 135 F C 1.462 177.259 175.800 -0.006 0.000 1.100 135 F CA -0.448 57.557 58.000 0.010 0.000 1.108 135 F CB 0.619 39.655 39.000 0.060 0.000 1.293 135 F HN 0.559 nan 8.300 nan 0.000 0.478 136 E N 1.533 121.783 120.200 0.084 0.000 2.023 136 E HA -0.259 4.091 4.350 0.001 0.000 0.196 136 E C 1.748 178.392 176.600 0.073 0.000 1.003 136 E CA 1.878 58.309 56.400 0.052 0.000 0.809 136 E CB -0.086 29.628 29.700 0.022 0.000 0.755 136 E HN 0.731 nan 8.360 nan 0.000 0.449 137 D N 0.387 120.840 120.400 0.087 0.000 2.170 137 D HA -0.201 4.439 4.640 0.001 0.000 0.193 137 D C 1.784 178.140 176.300 0.094 0.000 1.004 137 D CA 2.279 56.331 54.000 0.086 0.000 0.860 137 D CB -0.892 39.957 40.800 0.082 0.000 0.931 137 D HN 0.317 nan 8.370 nan 0.000 0.448 138 T N -4.090 110.531 114.554 0.112 0.000 3.092 138 T HA 0.108 4.458 4.350 0.001 0.000 0.258 138 T C 0.556 175.288 174.700 0.053 0.000 1.031 138 T CA 0.003 62.157 62.100 0.090 0.000 0.925 138 T CB -0.860 68.065 68.868 0.096 0.000 1.036 138 T HN 0.381 nan 8.240 nan 0.000 0.544 139 N N 0.862 119.597 118.700 0.058 0.000 2.688 139 N HA -0.132 4.608 4.740 0.001 0.000 0.258 139 N C -1.108 174.390 175.510 -0.019 0.000 1.016 139 N CA 0.156 53.214 53.050 0.013 0.000 0.747 139 N CB -0.896 37.579 38.487 -0.019 0.000 0.895 139 N HN 0.572 nan 8.380 nan 0.000 0.543 140 L N 0.535 121.796 121.223 0.063 0.000 2.393 140 L HA 0.525 4.865 4.340 0.001 0.000 0.260 140 L C -0.250 176.684 176.870 0.106 0.000 1.002 140 L CA -0.825 54.045 54.840 0.049 0.000 0.818 140 L CB 2.194 44.321 42.059 0.113 0.000 1.369 140 L HN 0.100 nan 8.230 nan 0.000 0.412 141 K N 1.922 122.330 120.400 0.014 0.000 2.371 141 K HA 0.741 5.062 4.320 0.001 0.000 0.251 141 K C -1.945 174.626 176.600 -0.048 0.000 0.934 141 K CA -0.590 55.673 56.287 -0.040 0.000 0.798 141 K CB 2.242 34.698 32.500 -0.073 0.000 1.204 141 K HN 0.383 nan 8.250 nan 0.000 0.427 142 L N 2.290 123.458 121.223 -0.091 0.000 2.408 142 L HA 0.610 4.950 4.340 0.001 0.000 0.268 142 L C -1.549 175.249 176.870 -0.120 0.000 0.986 142 L CA 0.163 54.919 54.840 -0.141 0.000 0.820 142 L CB 2.465 44.392 42.059 -0.220 0.000 1.303 142 L HN 0.755 nan 8.230 nan 0.000 0.411 143 T N 4.863 119.358 114.554 -0.098 0.000 2.881 143 T HA 0.466 4.816 4.350 0.001 0.000 0.290 143 T C -1.105 173.569 174.700 -0.043 0.000 1.000 143 T CA -0.386 61.676 62.100 -0.065 0.000 0.978 143 T CB 1.497 70.335 68.868 -0.050 0.000 0.997 143 T HN 0.591 nan 8.240 nan 0.000 0.443 144 L N 4.653 125.864 121.223 -0.019 0.000 2.319 144 L HA 0.375 4.715 4.340 0.001 0.000 0.280 144 L C 0.427 177.293 176.870 -0.006 0.000 1.099 144 L CA 0.044 54.887 54.840 0.005 0.000 0.828 144 L CB -0.088 41.998 42.059 0.045 0.000 1.150 144 L HN 0.602 nan 8.230 nan 0.000 0.442 145 I N 2.214 122.778 120.570 -0.010 0.000 2.729 145 I HA 0.180 4.351 4.170 0.001 0.000 0.256 145 I C 0.851 176.965 176.117 -0.004 0.000 1.115 145 I CA 0.973 62.268 61.300 -0.008 0.000 1.446 145 I CB -0.771 37.224 38.000 -0.009 0.000 1.176 145 I HN 0.782 nan 8.210 nan 0.000 0.446 146 S N 0.094 115.791 115.700 -0.006 0.000 2.638 146 S HA 0.652 5.122 4.470 0.001 0.000 0.274 146 S C -0.875 173.725 174.600 -0.000 0.000 1.157 146 S CA -0.675 57.524 58.200 -0.001 0.000 0.826 146 S CB 3.254 66.453 63.200 -0.002 0.000 1.139 146 S HN 0.211 nan 8.310 nan 0.000 0.474 147 E N 0.063 120.267 120.200 0.008 0.000 2.307 147 E HA 0.362 4.713 4.350 0.001 0.000 0.280 147 E C -2.439 174.170 176.600 0.014 0.000 0.900 147 E CA -0.262 56.148 56.400 0.017 0.000 0.790 147 E CB 1.670 31.393 29.700 0.038 0.000 1.261 147 E HN 0.641 nan 8.360 nan 0.000 0.405 148 D N 5.363 125.773 120.400 0.017 0.000 2.438 148 D HA 0.292 4.932 4.640 0.001 0.000 0.257 148 D C -0.822 175.469 176.300 -0.015 0.000 1.148 148 D CA -0.384 53.620 54.000 0.007 0.000 0.902 148 D CB 0.470 41.284 40.800 0.025 0.000 1.062 148 D HN 0.413 nan 8.370 nan 0.000 0.518 149 I N 4.125 124.672 120.570 -0.038 0.000 2.379 149 I HA 0.139 4.309 4.170 0.001 0.000 0.290 149 I C 1.022 177.046 176.117 -0.155 0.000 1.063 149 I CA -0.208 61.043 61.300 -0.081 0.000 1.351 149 I CB 0.460 38.423 38.000 -0.061 0.000 1.410 149 I HN 0.073 nan 8.210 nan 0.000 0.505 150 K N 3.479 123.716 120.400 -0.271 0.000 2.267 150 K HA 0.352 4.672 4.320 0.001 0.000 0.236 150 K C 1.133 177.504 176.600 -0.382 0.000 1.030 150 K CA -0.387 55.677 56.287 -0.371 0.000 0.930 150 K CB 1.424 33.525 32.500 -0.665 0.000 1.182 150 K HN 0.582 nan 8.250 nan 0.000 0.474 151 S N -0.874 114.553 115.700 -0.455 0.000 2.414 151 S HA -0.088 4.383 4.470 0.001 0.000 0.227 151 S C 1.623 175.809 174.600 -0.690 0.000 1.022 151 S CA 0.886 58.736 58.200 -0.582 0.000 0.958 151 S CB -0.312 62.438 63.200 -0.749 0.000 0.797 151 S HN 0.606 nan 8.310 nan 0.000 0.493 152 Y N 0.983 121.121 120.300 -0.269 0.000 2.507 152 Y HA 0.353 4.903 4.550 0.001 0.000 0.263 152 Y C 0.746 176.382 175.900 -0.439 0.000 1.093 152 Y CA -0.641 57.255 58.100 -0.340 0.000 1.285 152 Y CB 0.313 38.625 38.460 -0.247 0.000 1.115 152 Y HN 0.517 nan 8.280 nan 0.000 0.533 153 Y N -3.046 117.138 120.300 -0.193 0.000 2.689 153 Y HA 0.779 5.329 4.550 0.001 0.000 0.333 153 Y C -1.060 174.842 175.900 0.004 0.000 1.190 153 Y CA -1.846 56.180 58.100 -0.124 0.000 1.063 153 Y CB 1.258 39.783 38.460 0.108 0.000 1.294 153 Y HN -0.365 nan 8.280 nan 0.000 0.466 154 T N 2.268 117.005 114.554 0.305 0.000 2.921 154 T HA 0.554 4.905 4.350 0.001 0.000 0.297 154 T C -1.184 173.718 174.700 0.337 0.000 1.013 154 T CA -0.727 61.493 62.100 0.200 0.000 0.990 154 T CB 1.390 70.318 68.868 0.100 0.000 1.023 154 T HN 0.989 nan 8.240 nan 0.000 0.447 155 V N 1.957 122.013 119.914 0.235 0.000 2.483 155 V HA 0.809 4.930 4.120 0.001 0.000 0.295 155 V C -0.431 175.647 176.094 -0.025 0.000 1.035 155 V CA -0.927 61.415 62.300 0.071 0.000 0.896 155 V CB 1.306 33.183 31.823 0.090 0.000 0.986 155 V HN 0.804 nan 8.190 nan 0.000 0.447 156 R N 3.024 123.450 120.500 -0.123 0.000 2.744 156 R HA 0.583 4.923 4.340 0.001 0.000 0.279 156 R C -1.154 175.069 176.300 -0.128 0.000 0.977 156 R CA -0.707 55.333 56.100 -0.100 0.000 0.906 156 R CB 2.758 32.975 30.300 -0.138 0.000 1.197 156 R HN 0.816 nan 8.270 nan 0.000 0.463 157 Q N 2.202 121.956 119.800 -0.077 0.000 2.293 157 Q HA 0.519 4.859 4.340 0.001 0.000 0.261 157 Q C -0.863 175.112 176.000 -0.041 0.000 0.960 157 Q CA -0.468 55.300 55.803 -0.058 0.000 0.882 157 Q CB 1.923 30.642 28.738 -0.033 0.000 1.275 157 Q HN 0.318 nan 8.270 nan 0.000 0.445 158 L N 0.860 122.065 121.223 -0.029 0.000 2.309 158 L HA 0.606 4.947 4.340 0.001 0.000 0.261 158 L C -0.557 176.299 176.870 -0.022 0.000 1.021 158 L CA -0.844 53.973 54.840 -0.038 0.000 0.823 158 L CB 2.113 44.131 42.059 -0.068 0.000 1.366 158 L HN 0.541 nan 8.230 nan 0.000 0.423 159 E N 1.478 121.656 120.200 -0.037 0.000 2.218 159 E HA 0.474 4.824 4.350 0.001 0.000 0.263 159 E C -1.856 174.730 176.600 -0.023 0.000 0.879 159 E CA -0.738 55.659 56.400 -0.005 0.000 0.762 159 E CB 2.234 31.934 29.700 0.001 0.000 1.166 159 E HN 0.377 nan 8.360 nan 0.000 0.415 160 L N 3.949 125.197 121.223 0.042 0.000 2.307 160 L HA 0.497 4.837 4.340 0.001 0.000 0.284 160 L C -0.990 175.954 176.870 0.124 0.000 1.023 160 L CA -0.175 54.699 54.840 0.057 0.000 0.810 160 L CB 1.600 43.754 42.059 0.158 0.000 1.231 160 L HN 0.615 nan 8.230 nan 0.000 0.423 161 E N 3.530 123.719 120.200 -0.018 0.000 2.234 161 E HA 0.237 4.588 4.350 0.001 0.000 0.266 161 E C -1.234 175.168 176.600 -0.330 0.000 0.877 161 E CA -0.791 55.545 56.400 -0.106 0.000 0.758 161 E CB 1.295 30.962 29.700 -0.055 0.000 1.170 161 E HN 0.624 nan 8.360 nan 0.000 0.415 162 N N 6.127 124.470 118.700 -0.595 0.000 2.415 162 N HA 0.034 4.774 4.740 0.001 0.000 0.250 162 N C 0.955 176.292 175.510 -0.289 0.000 1.127 162 N CA -0.044 52.603 53.050 -0.671 0.000 0.945 162 N CB 0.588 38.523 38.487 -0.919 0.000 1.196 162 N HN 0.696 nan 8.380 nan 0.000 0.499 163 L N 2.421 123.525 121.223 -0.198 0.000 2.349 163 L HA -0.158 4.182 4.340 0.001 0.000 0.220 163 L C 1.388 178.209 176.870 -0.082 0.000 1.130 163 L CA 1.203 55.978 54.840 -0.108 0.000 0.791 163 L CB -0.686 41.328 42.059 -0.076 0.000 0.918 163 L HN 0.522 nan 8.230 nan 0.000 0.444 164 T N -1.367 113.128 114.554 -0.098 0.000 2.739 164 T HA -0.093 4.257 4.350 0.001 0.000 0.249 164 T C 1.764 176.444 174.700 -0.032 0.000 1.050 164 T CA 1.631 63.699 62.100 -0.054 0.000 1.165 164 T CB -0.322 68.518 68.868 -0.047 0.000 0.872 164 T HN 0.423 nan 8.240 nan 0.000 0.411 165 T N 0.363 114.900 114.554 -0.029 0.000 3.072 165 T HA -0.016 4.335 4.350 0.001 0.000 0.266 165 T C 1.015 175.728 174.700 0.021 0.000 1.127 165 T CA 0.787 62.900 62.100 0.022 0.000 1.107 165 T CB -0.484 68.434 68.868 0.083 0.000 0.910 165 T HN 0.542 nan 8.240 nan 0.000 0.513 166 Q N 0.426 120.215 119.800 -0.019 0.000 2.348 166 Q HA -0.223 4.118 4.340 0.001 0.000 0.221 166 Q C 0.007 176.027 176.000 0.034 0.000 0.735 166 Q CA 1.374 57.172 55.803 -0.008 0.000 1.351 166 Q CB -1.647 27.094 28.738 0.004 0.000 1.640 166 Q HN 0.963 nan 8.270 nan 0.000 0.667 167 E N 0.855 121.107 120.200 0.088 0.000 2.371 167 E HA 0.501 4.852 4.350 0.001 0.000 0.257 167 E C 0.296 177.044 176.600 0.246 0.000 1.134 167 E CA 0.195 56.708 56.400 0.189 0.000 0.919 167 E CB 1.034 30.914 29.700 0.300 0.000 1.025 167 E HN 0.173 nan 8.360 nan 0.000 0.438 168 T N -0.972 113.746 114.554 0.273 0.000 2.883 168 T HA 0.656 5.007 4.350 0.001 0.000 0.301 168 T C -0.545 174.313 174.700 0.263 0.000 1.158 168 T CA -1.173 61.095 62.100 0.280 0.000 1.007 168 T CB 1.726 70.675 68.868 0.135 0.000 1.186 168 T HN 0.563 nan 8.240 nan 0.000 0.499 169 R N 0.184 120.846 120.500 0.269 0.000 2.808 169 R HA 0.536 4.877 4.340 0.001 0.000 0.272 169 R C -1.106 175.256 176.300 0.103 0.000 0.995 169 R CA -0.980 55.200 56.100 0.135 0.000 0.917 169 R CB 2.216 32.545 30.300 0.049 0.000 1.217 169 R HN 0.828 nan 8.270 nan 0.000 0.471 170 E N 3.141 123.371 120.200 0.049 0.000 2.115 170 E HA 0.204 4.555 4.350 0.001 0.000 0.282 170 E C -0.748 175.870 176.600 0.029 0.000 0.987 170 E CA -0.485 55.935 56.400 0.034 0.000 0.797 170 E CB 0.773 30.484 29.700 0.018 0.000 1.086 170 E HN 0.298 nan 8.360 nan 0.000 0.397 171 I N 5.739 126.344 120.570 0.058 0.000 2.377 171 I HA 0.288 4.459 4.170 0.001 0.000 0.293 171 I C 0.118 176.274 176.117 0.065 0.000 0.987 171 I CA -0.859 60.502 61.300 0.101 0.000 1.185 171 I CB 1.183 39.326 38.000 0.237 0.000 1.341 171 I HN 0.551 nan 8.210 nan 0.000 0.455 172 L N 5.694 126.942 121.223 0.041 0.000 2.289 172 L HA 0.373 4.713 4.340 0.001 0.000 0.285 172 L C 0.081 176.876 176.870 -0.126 0.000 1.049 172 L CA -0.434 54.338 54.840 -0.113 0.000 0.804 172 L CB 0.959 42.952 42.059 -0.110 0.000 1.195 172 L HN 0.518 nan 8.230 nan 0.000 0.428 173 H N 4.192 123.016 119.070 -0.410 0.000 2.587 173 H HA 0.359 4.916 4.556 0.001 0.000 0.325 173 H C -1.588 173.488 175.328 -0.421 0.000 1.012 173 H CA -0.573 55.315 56.048 -0.268 0.000 1.213 173 H CB 1.113 30.729 29.762 -0.244 0.000 1.431 173 H HN 0.346 nan 8.280 nan 0.000 0.492 174 F N 4.601 124.506 119.950 -0.075 0.000 2.347 174 F HA 0.195 4.722 4.527 0.001 0.000 0.366 174 F C 0.478 176.425 175.800 0.246 0.000 1.107 174 F CA -0.610 57.454 58.000 0.107 0.000 1.058 174 F CB 0.730 39.661 39.000 -0.115 0.000 1.236 174 F HN 0.545 nan 8.300 nan 0.000 0.456 175 H N 3.722 123.000 119.070 0.346 0.000 2.623 175 H HA 0.214 4.770 4.556 0.001 0.000 0.299 175 H C -1.343 174.111 175.328 0.210 0.000 1.052 175 H CA -0.900 55.265 56.048 0.194 0.000 1.231 175 H CB 0.663 30.511 29.762 0.142 0.000 1.389 175 H HN 0.653 nan 8.280 nan 0.000 0.469 176 Y N 5.213 125.544 120.300 0.051 0.000 2.452 176 Y HA 0.030 4.580 4.550 0.001 0.000 0.348 176 Y C 1.181 177.089 175.900 0.012 0.000 0.985 176 Y CA -0.099 57.842 58.100 -0.265 0.000 1.214 176 Y CB 0.933 38.913 38.460 -0.799 0.000 1.136 176 Y HN 0.723 nan 8.280 nan 0.000 0.523 177 T N -1.258 113.174 114.554 -0.204 0.000 3.100 177 T HA -0.015 4.335 4.350 0.001 0.000 0.253 177 T C 0.731 175.439 174.700 0.013 0.000 1.118 177 T CA 0.698 62.697 62.100 -0.169 0.000 1.058 177 T CB -0.364 68.307 68.868 -0.327 0.000 0.953 177 T HN 0.626 nan 8.240 nan 0.000 0.515 178 T N -1.538 113.052 114.554 0.061 0.000 3.393 178 T HA 0.329 4.680 4.350 0.001 0.000 0.255 178 T C -1.011 173.917 174.700 0.379 0.000 1.008 178 T CA -0.818 61.387 62.100 0.176 0.000 1.053 178 T CB -0.476 68.464 68.868 0.120 0.000 1.120 178 T HN 0.371 nan 8.240 nan 0.000 0.538 179 W N 3.611 125.032 121.300 0.203 0.000 2.466 179 W HA 0.477 5.137 4.660 0.001 0.000 0.303 179 W C -3.131 173.392 176.519 0.007 0.000 0.999 179 W CA -3.345 54.040 57.345 0.067 0.000 1.437 179 W CB 1.303 30.746 29.460 -0.029 0.000 1.274 179 W HN 0.168 nan 8.180 nan 0.000 0.417 180 P HA -0.007 nan 4.420 nan 0.000 0.269 180 P C 0.118 177.482 177.300 0.108 0.000 1.215 180 P CA 0.490 63.699 63.100 0.182 0.000 0.780 180 P CB 0.856 32.645 31.700 0.148 0.000 0.898 181 D N 2.134 122.553 120.400 0.030 0.000 2.443 181 D HA -0.058 4.582 4.640 0.001 0.000 0.239 181 D C 0.081 176.377 176.300 -0.006 0.000 1.136 181 D CA -0.147 53.773 54.000 -0.133 0.000 0.879 181 D CB 0.027 40.783 40.800 -0.072 0.000 1.195 181 D HN 0.349 nan 8.370 nan 0.000 0.443 182 F N -0.435 119.486 119.950 -0.048 0.000 3.021 182 F HA -0.206 4.321 4.527 0.001 0.000 0.294 182 F C 1.295 177.099 175.800 0.007 0.000 0.761 182 F CA 1.139 59.120 58.000 -0.032 0.000 1.102 182 F CB -1.604 37.377 39.000 -0.031 0.000 1.380 182 F HN 0.653 nan 8.300 nan 0.000 0.387 183 G N -0.676 108.223 108.800 0.164 0.000 2.971 183 G HA2 0.742 4.702 3.960 0.001 0.000 0.235 183 G HA3 0.742 4.702 3.960 0.001 0.000 0.235 183 G C -0.482 174.532 174.900 0.189 0.000 1.351 183 G CA -0.049 45.141 45.100 0.150 0.000 1.039 183 G HN 0.669 nan 8.290 nan 0.000 0.563 184 V N -3.182 116.668 119.914 -0.106 0.000 3.074 184 V HA 0.773 4.894 4.120 0.001 0.000 0.314 184 V C -2.767 172.681 176.094 -1.077 0.000 1.117 184 V CA -2.454 59.462 62.300 -0.641 0.000 1.014 184 V CB 1.629 33.028 31.823 -0.706 0.000 1.057 184 V HN 0.533 nan 8.190 nan 0.000 0.438 185 P HA 0.226 nan 4.420 nan 0.000 0.273 185 P C 0.784 177.746 177.300 -0.563 0.000 1.250 185 P CA -0.129 62.218 63.100 -1.255 0.000 0.793 185 P CB 0.532 31.393 31.700 -1.398 0.000 1.011 186 E N -0.052 120.023 120.200 -0.208 0.000 2.086 186 E HA -0.153 4.197 4.350 0.001 0.000 0.205 186 E C 0.634 177.143 176.600 -0.151 0.000 1.027 186 E CA 1.891 58.203 56.400 -0.147 0.000 0.830 186 E CB -0.291 29.268 29.700 -0.235 0.000 0.751 186 E HN 0.638 nan 8.360 nan 0.000 0.456 187 S N -3.148 112.482 115.700 -0.117 0.000 2.587 187 S HA 0.335 4.805 4.470 0.001 0.000 0.269 187 S C -2.612 172.084 174.600 0.160 0.000 1.154 187 S CA -1.137 57.070 58.200 0.011 0.000 0.824 187 S CB 2.027 65.188 63.200 -0.065 0.000 1.118 187 S HN -0.302 nan 8.310 nan 0.000 0.462 188 P HA -0.031 nan 4.420 nan 0.000 0.215 188 P C 1.718 179.024 177.300 0.010 0.000 1.157 188 P CA 2.439 65.500 63.100 -0.065 0.000 0.868 188 P CB -0.244 31.304 31.700 -0.254 0.000 0.788 189 A N 0.155 122.959 122.820 -0.027 0.000 1.883 189 A HA -0.244 4.076 4.320 0.001 0.000 0.217 189 A C 2.419 179.996 177.584 -0.012 0.000 1.186 189 A CA 2.803 54.817 52.037 -0.038 0.000 0.624 189 A CB -1.759 17.221 19.000 -0.033 0.000 0.822 189 A HN 0.351 nan 8.150 nan 0.000 0.444 190 S N -1.144 114.542 115.700 -0.023 0.000 2.382 190 S HA -0.184 4.287 4.470 0.001 0.000 0.228 190 S C 1.856 176.585 174.600 0.214 0.000 1.027 190 S CA 1.493 59.700 58.200 0.011 0.000 0.991 190 S CB -0.778 62.241 63.200 -0.301 0.000 0.823 190 S HN 0.609 nan 8.310 nan 0.000 0.469 191 F N 2.422 122.395 119.950 0.038 0.000 2.113 191 F HA 0.150 4.677 4.527 0.001 0.000 0.297 191 F C 1.958 177.721 175.800 -0.061 0.000 1.103 191 F CA 1.123 59.117 58.000 -0.009 0.000 1.248 191 F CB -0.358 38.621 39.000 -0.035 0.000 0.999 191 F HN 0.124 nan 8.300 nan 0.000 0.475 192 L N 0.350 121.468 121.223 -0.175 0.000 2.083 192 L HA -0.257 4.084 4.340 0.001 0.000 0.209 192 L C 2.422 178.836 176.870 -0.761 0.000 1.083 192 L CA 1.716 56.170 54.840 -0.644 0.000 0.752 192 L CB -0.954 40.796 42.059 -0.515 0.000 0.899 192 L HN 0.353 nan 8.230 nan 0.000 0.433 193 N N -0.066 118.477 118.700 -0.262 0.000 2.166 193 N HA -0.234 4.507 4.740 0.001 0.000 0.186 193 N C 2.021 177.465 175.510 -0.110 0.000 1.019 193 N CA 1.043 54.063 53.050 -0.050 0.000 0.856 193 N CB 0.042 38.610 38.487 0.136 0.000 0.993 193 N HN 0.198 nan 8.380 nan 0.000 0.426 194 F N 1.735 121.495 119.950 -0.316 0.000 2.113 194 F HA -0.127 4.400 4.527 0.001 0.000 0.297 194 F C 2.146 177.687 175.800 -0.431 0.000 1.103 194 F CA 0.791 58.511 58.000 -0.466 0.000 1.248 194 F CB -0.606 38.276 39.000 -0.196 0.000 0.999 194 F HN 0.013 nan 8.300 nan 0.000 0.475 195 L N -0.322 120.577 121.223 -0.540 0.000 2.079 195 L HA -0.190 4.150 4.340 0.001 0.000 0.210 195 L C 2.027 178.624 176.870 -0.455 0.000 1.081 195 L CA 1.864 56.336 54.840 -0.613 0.000 0.752 195 L CB -1.196 40.339 42.059 -0.872 0.000 0.896 195 L HN 0.108 nan 8.230 nan 0.000 0.433 196 F N 0.040 119.805 119.950 -0.308 0.000 2.186 196 F HA -0.107 4.421 4.527 0.001 0.000 0.299 196 F C 2.363 178.020 175.800 -0.239 0.000 1.090 196 F CA 0.870 58.737 58.000 -0.222 0.000 1.307 196 F CB -1.019 37.884 39.000 -0.162 0.000 1.019 196 F HN 0.050 nan 8.300 nan 0.000 0.489 197 K N 0.390 120.716 120.400 -0.123 0.000 2.063 197 K HA -0.108 4.212 4.320 0.001 0.000 0.208 197 K C 2.279 178.639 176.600 -0.400 0.000 1.048 197 K CA 1.192 57.380 56.287 -0.164 0.000 0.928 197 K CB -1.092 31.308 32.500 -0.166 0.000 0.713 197 K HN 0.175 nan 8.250 nan 0.000 0.442 198 V N 1.563 121.008 119.914 -0.782 0.000 2.295 198 V HA -0.251 3.869 4.120 0.001 0.000 0.246 198 V C 2.524 178.330 176.094 -0.480 0.000 1.049 198 V CA 1.697 63.340 62.300 -1.095 0.000 1.024 198 V CB -0.483 30.782 31.823 -0.930 0.000 0.648 198 V HN 0.307 nan 8.190 nan 0.000 0.447 199 R N 0.013 120.363 120.500 -0.249 0.000 2.082 199 R HA -0.217 4.124 4.340 0.001 0.000 0.234 199 R C 2.350 178.618 176.300 -0.055 0.000 1.136 199 R CA 2.008 58.053 56.100 -0.091 0.000 0.935 199 R CB -0.484 29.823 30.300 0.012 0.000 0.842 199 R HN 0.580 nan 8.270 nan 0.000 0.430 200 E N 0.468 120.647 120.200 -0.034 0.000 2.187 200 E HA -0.219 4.131 4.350 0.001 0.000 0.199 200 E C 1.928 178.545 176.600 0.028 0.000 1.004 200 E CA 1.747 58.150 56.400 0.004 0.000 0.813 200 E CB -0.104 29.611 29.700 0.024 0.000 0.736 200 E HN 0.378 nan 8.360 nan 0.000 0.468 201 S N -0.720 114.994 115.700 0.024 0.000 2.547 201 S HA -0.007 4.463 4.470 0.001 0.000 0.235 201 S C 1.722 176.383 174.600 0.103 0.000 0.980 201 S CA 0.633 58.900 58.200 0.112 0.000 0.941 201 S CB -0.045 63.312 63.200 0.263 0.000 0.763 201 S HN 0.431 nan 8.310 nan 0.000 0.532 202 G N 0.534 109.374 108.800 0.066 0.000 2.168 202 G HA2 -0.321 3.639 3.960 0.001 0.000 0.263 202 G HA3 -0.321 3.639 3.960 0.001 0.000 0.263 202 G C 0.891 175.888 174.900 0.162 0.000 0.977 202 G CA 0.572 45.735 45.100 0.104 0.000 0.659 202 G HN 0.644 nan 8.290 nan 0.000 0.533 203 S N -0.411 115.347 115.700 0.098 0.000 2.447 203 S HA 0.101 4.572 4.470 0.001 0.000 0.233 203 S C 2.104 176.758 174.600 0.091 0.000 1.006 203 S CA 1.150 59.405 58.200 0.091 0.000 0.957 203 S CB -0.083 63.183 63.200 0.109 0.000 0.773 203 S HN 0.530 nan 8.310 nan 0.000 0.507 204 L N 1.042 122.293 121.223 0.047 0.000 2.567 204 L HA 0.191 4.531 4.340 0.001 0.000 0.225 204 L C 1.201 178.066 176.870 -0.007 0.000 1.119 204 L CA -0.182 54.661 54.840 0.005 0.000 0.871 204 L CB -0.301 41.747 42.059 -0.019 0.000 1.036 204 L HN 0.168 nan 8.230 nan 0.000 0.459 205 S N 0.973 116.699 115.700 0.043 0.000 2.558 205 S HA 0.053 4.523 4.470 0.001 0.000 0.288 205 S C -1.375 173.195 174.600 -0.050 0.000 1.318 205 S CA -0.910 57.286 58.200 -0.006 0.000 1.056 205 S CB 0.897 64.093 63.200 -0.007 0.000 0.853 205 S HN -0.026 nan 8.310 nan 0.000 0.505 206 P HA -0.015 nan 4.420 nan 0.000 0.230 206 P C 1.107 178.333 177.300 -0.123 0.000 1.158 206 P CA 0.656 63.702 63.100 -0.091 0.000 0.769 206 P CB 0.087 31.739 31.700 -0.080 0.000 0.807 207 E N -0.830 119.245 120.200 -0.208 0.000 2.077 207 E HA -0.168 4.183 4.350 0.001 0.000 0.193 207 E C 0.608 177.006 176.600 -0.338 0.000 0.989 207 E CA 0.893 57.099 56.400 -0.323 0.000 0.800 207 E CB -0.036 29.367 29.700 -0.496 0.000 0.746 207 E HN 0.326 nan 8.360 nan 0.000 0.452 208 H N -0.854 118.189 119.070 -0.043 0.000 2.530 208 H HA 0.377 4.934 4.556 0.001 0.000 0.342 208 H C 0.422 175.713 175.328 -0.061 0.000 1.312 208 H CA -0.130 55.887 56.048 -0.051 0.000 1.376 208 H CB 0.316 30.057 29.762 -0.035 0.000 1.692 208 H HN 0.211 nan 8.280 nan 0.000 0.622 209 G N 0.551 109.398 108.800 0.077 0.000 2.651 209 G HA2 0.179 4.139 3.960 0.001 0.000 0.260 209 G HA3 0.179 4.139 3.960 0.001 0.000 0.260 209 G C -2.251 172.648 174.900 -0.002 0.000 1.216 209 G CA -0.915 44.184 45.100 -0.001 0.000 0.913 209 G HN 0.371 nan 8.290 nan 0.000 0.535 210 P HA 0.094 nan 4.420 nan 0.000 0.271 210 P C 0.263 177.558 177.300 -0.008 0.000 1.218 210 P CA -0.182 62.891 63.100 -0.045 0.000 0.780 210 P CB 1.299 32.960 31.700 -0.065 0.000 0.901 211 V N 4.230 124.159 119.914 0.024 0.000 2.763 211 V HA -0.007 4.114 4.120 0.001 0.000 0.306 211 V C -0.029 176.112 176.094 0.079 0.000 1.059 211 V CA 0.071 62.414 62.300 0.072 0.000 1.138 211 V CB 0.783 32.683 31.823 0.129 0.000 0.940 211 V HN 0.233 nan 8.190 nan 0.000 0.489 212 V N 7.383 127.324 119.914 0.045 0.000 2.406 212 V HA 0.369 4.490 4.120 0.001 0.000 0.272 212 V C 0.000 176.132 176.094 0.063 0.000 1.043 212 V CA -0.240 62.072 62.300 0.021 0.000 0.915 212 V CB 1.437 33.212 31.823 -0.079 0.000 0.988 212 V HN 0.690 nan 8.190 nan 0.000 0.466 213 V N 5.881 125.824 119.914 0.049 0.000 2.495 213 V HA 0.675 4.795 4.120 0.001 0.000 0.298 213 V C -0.459 175.632 176.094 -0.004 0.000 1.031 213 V CA -0.525 61.750 62.300 -0.041 0.000 0.871 213 V CB 1.669 33.457 31.823 -0.059 0.000 0.988 213 V HN 1.185 nan 8.190 nan 0.000 0.432 214 H N 2.255 121.247 119.070 -0.131 0.000 3.017 214 H HA 0.846 5.402 4.556 0.001 0.000 0.346 214 H C -0.368 174.857 175.328 -0.173 0.000 1.286 214 H CA -0.265 55.703 56.048 -0.134 0.000 1.120 214 H CB 1.420 31.112 29.762 -0.118 0.000 1.860 214 H HN 0.755 nan 8.280 nan 0.000 0.542 215 C N -0.602 118.632 119.300 -0.110 0.000 4.352 215 C HA 0.625 5.086 4.460 0.001 0.000 0.272 215 C C 1.847 176.881 174.990 0.073 0.000 4.723 215 C CA 0.244 59.162 59.018 -0.167 0.000 1.672 215 C CB 0.861 28.410 27.740 -0.319 0.000 5.549 215 C HN 0.838 nan 8.230 nan 0.000 0.506 216 S N 0.341 116.040 115.700 -0.003 0.000 2.371 216 S HA 0.207 4.677 4.470 0.001 0.000 0.219 216 S C 1.791 176.504 174.600 0.189 0.000 1.040 216 S CA 1.496 59.760 58.200 0.107 0.000 0.958 216 S CB -0.618 62.658 63.200 0.126 0.000 0.860 216 S HN 1.103 nan 8.310 nan 0.000 0.487 217 A N -0.457 122.442 122.820 0.131 0.000 2.169 217 A HA 0.534 4.854 4.320 0.001 0.000 0.210 217 A C 1.551 179.161 177.584 0.044 0.000 1.168 217 A CA 0.864 53.010 52.037 0.181 0.000 0.813 217 A CB -0.684 18.311 19.000 -0.009 0.000 0.861 217 A HN 1.395 nan 8.150 nan 0.000 0.481 218 G N -0.197 108.586 108.800 -0.028 0.000 2.149 218 G HA2 -0.266 3.694 3.960 0.001 0.000 0.235 218 G HA3 -0.266 3.694 3.960 0.001 0.000 0.235 218 G C 0.629 175.481 174.900 -0.081 0.000 1.018 218 G CA 0.830 45.901 45.100 -0.049 0.000 0.728 218 G HN 1.330 nan 8.290 nan 0.000 0.508 219 I N -4.987 115.511 120.570 -0.120 0.000 4.399 219 I HA 0.454 4.624 4.170 0.001 0.000 0.301 219 I C 1.944 177.982 176.117 -0.130 0.000 1.198 219 I CA 0.881 62.120 61.300 -0.102 0.000 1.315 219 I CB -0.402 37.557 38.000 -0.069 0.000 1.452 219 I HN 0.050 nan 8.210 nan 0.000 0.457 220 G N 1.735 110.405 108.800 -0.217 0.000 2.499 220 G HA2 -0.035 3.925 3.960 0.001 0.000 0.213 220 G HA3 -0.035 3.925 3.960 0.001 0.000 0.213 220 G C 1.674 176.379 174.900 -0.324 0.000 1.230 220 G CA 0.610 45.565 45.100 -0.241 0.000 0.813 220 G HN 0.223 nan 8.290 nan 0.000 0.542 221 R N 0.424 120.585 120.500 -0.566 0.000 2.075 221 R HA 0.025 4.365 4.340 0.001 0.000 0.232 221 R C 3.023 178.962 176.300 -0.603 0.000 1.126 221 R CA 1.382 56.891 56.100 -0.984 0.000 0.963 221 R CB -0.332 29.054 30.300 -1.523 0.000 0.858 221 R HN 0.288 nan 8.270 nan 0.000 0.435 222 S N 0.016 115.485 115.700 -0.385 0.000 2.368 222 S HA -0.105 4.366 4.470 0.001 0.000 0.225 222 S C 2.020 176.581 174.600 -0.066 0.000 1.030 222 S CA 1.325 59.409 58.200 -0.194 0.000 0.999 222 S CB -0.414 62.690 63.200 -0.160 0.000 0.844 222 S HN 0.625 nan 8.310 nan 0.000 0.459 223 G N 1.302 110.051 108.800 -0.085 0.000 2.418 223 G HA2 -0.177 3.783 3.960 0.001 0.000 0.217 223 G HA3 -0.177 3.783 3.960 0.001 0.000 0.217 223 G C 1.453 176.368 174.900 0.025 0.000 1.158 223 G CA 1.440 46.526 45.100 -0.023 0.000 0.771 223 G HN 0.486 nan 8.290 nan 0.000 0.545 224 T N 0.758 115.332 114.554 0.034 0.000 2.746 224 T HA -0.133 4.218 4.350 0.001 0.000 0.267 224 T C 1.907 176.747 174.700 0.234 0.000 1.039 224 T CA 1.191 63.372 62.100 0.135 0.000 1.142 224 T CB -0.284 68.724 68.868 0.232 0.000 0.866 224 T HN 0.269 nan 8.240 nan 0.000 0.444 225 F N 1.445 121.500 119.950 0.175 0.000 2.051 225 F HA -0.163 4.364 4.527 0.001 0.000 0.296 225 F C 2.472 178.349 175.800 0.128 0.000 1.122 225 F CA 0.970 59.178 58.000 0.347 0.000 1.201 225 F CB -0.769 38.373 39.000 0.237 0.000 0.978 225 F HN 0.147 nan 8.300 nan 0.000 0.472 226 C N 0.353 119.663 119.300 0.017 0.000 2.429 226 C HA -0.134 4.327 4.460 0.001 0.000 0.277 226 C C 2.662 177.523 174.990 -0.216 0.000 1.262 226 C CA 0.864 59.646 59.018 -0.393 0.000 1.733 226 C CB -1.535 25.824 27.740 -0.635 0.000 2.010 226 C HN 0.669 nan 8.230 nan 0.000 0.483 227 L N 1.951 123.137 121.223 -0.062 0.000 2.012 227 L HA -0.071 4.270 4.340 0.001 0.000 0.210 227 L C 2.581 179.465 176.870 0.023 0.000 1.073 227 L CA 2.408 57.256 54.840 0.012 0.000 0.748 227 L CB -0.905 41.187 42.059 0.055 0.000 0.891 227 L HN 0.269 nan 8.230 nan 0.000 0.431 228 A N -0.809 122.021 122.820 0.017 0.000 1.877 228 A HA -0.270 4.050 4.320 0.001 0.000 0.216 228 A C 2.078 179.664 177.584 0.004 0.000 1.186 228 A CA 1.820 53.876 52.037 0.032 0.000 0.620 228 A CB -1.089 17.960 19.000 0.083 0.000 0.822 228 A HN 0.583 nan 8.150 nan 0.000 0.443 229 D N -0.910 119.431 120.400 -0.099 0.000 2.103 229 D HA -0.143 4.497 4.640 0.001 0.000 0.190 229 D C 1.967 178.297 176.300 0.050 0.000 0.997 229 D CA 2.243 56.189 54.000 -0.089 0.000 0.833 229 D CB -0.346 40.347 40.800 -0.178 0.000 0.961 229 D HN 0.332 nan 8.370 nan 0.000 0.447 230 T N -0.885 113.730 114.554 0.103 0.000 2.684 230 T HA -0.185 4.165 4.350 0.001 0.000 0.267 230 T C 2.208 176.967 174.700 0.098 0.000 1.036 230 T CA 1.428 63.611 62.100 0.138 0.000 1.148 230 T CB -0.658 68.314 68.868 0.174 0.000 0.863 230 T HN 0.313 nan 8.240 nan 0.000 0.436 231 C N 0.805 120.157 119.300 0.086 0.000 2.435 231 C HA 0.109 4.570 4.460 0.001 0.000 0.279 231 C C 2.677 177.720 174.990 0.089 0.000 1.321 231 C CA 0.153 59.225 59.018 0.090 0.000 1.752 231 C CB -1.421 26.381 27.740 0.104 0.000 1.959 231 C HN 0.514 nan 8.230 nan 0.000 0.500 232 L N 0.194 121.468 121.223 0.085 0.000 2.017 232 L HA -0.167 4.174 4.340 0.001 0.000 0.208 232 L C 2.584 179.511 176.870 0.095 0.000 1.073 232 L CA 1.443 56.343 54.840 0.101 0.000 0.745 232 L CB -0.525 41.599 42.059 0.108 0.000 0.894 232 L HN 0.372 nan 8.230 nan 0.000 0.432 233 L N -0.656 120.616 121.223 0.081 0.000 2.012 233 L HA -0.270 4.070 4.340 0.001 0.000 0.210 233 L C 2.506 179.414 176.870 0.063 0.000 1.073 233 L CA 1.341 56.221 54.840 0.067 0.000 0.748 233 L CB -0.476 41.617 42.059 0.056 0.000 0.891 233 L HN 0.275 nan 8.230 nan 0.000 0.431 234 L N -1.146 120.117 121.223 0.067 0.000 2.046 234 L HA -0.235 4.105 4.340 0.001 0.000 0.208 234 L C 2.653 179.559 176.870 0.060 0.000 1.077 234 L CA 1.290 56.166 54.840 0.060 0.000 0.747 234 L CB -0.405 41.692 42.059 0.063 0.000 0.896 234 L HN 0.307 nan 8.230 nan 0.000 0.432 235 M N -0.660 118.982 119.600 0.070 0.000 2.358 235 M HA -0.221 4.260 4.480 0.001 0.000 0.264 235 M C 1.625 177.975 176.300 0.083 0.000 1.064 235 M CA 1.550 56.893 55.300 0.072 0.000 1.093 235 M CB -0.442 32.208 32.600 0.083 0.000 1.401 235 M HN 0.251 nan 8.290 nan 0.000 0.440 236 D N 0.418 120.866 120.400 0.080 0.000 2.144 236 D HA -0.117 4.524 4.640 0.001 0.000 0.207 236 D C 1.903 178.234 176.300 0.051 0.000 0.970 236 D CA 1.092 55.135 54.000 0.071 0.000 0.853 236 D CB 0.089 40.928 40.800 0.066 0.000 1.007 236 D HN 0.166 nan 8.370 nan 0.000 0.469 237 K N -0.128 120.298 120.400 0.044 0.000 2.097 237 K HA -0.088 4.232 4.320 0.001 0.000 0.206 237 K C 0.444 177.063 176.600 0.033 0.000 1.049 237 K CA 0.643 56.950 56.287 0.033 0.000 0.933 237 K CB 0.138 32.657 32.500 0.030 0.000 0.717 237 K HN 0.008 nan 8.250 nan 0.000 0.442 238 R N 0.960 121.483 120.500 0.038 0.000 2.539 238 R HA 0.037 4.377 4.340 0.001 0.000 0.275 238 R C 0.965 177.286 176.300 0.035 0.000 1.077 238 R CA -0.085 56.035 56.100 0.034 0.000 1.097 238 R CB 0.911 31.231 30.300 0.034 0.000 1.018 238 R HN 0.102 nan 8.270 nan 0.000 0.483 239 K N 0.716 121.134 120.400 0.030 0.000 2.097 239 K HA -0.142 4.178 4.320 0.001 0.000 0.206 239 K C 0.179 176.799 176.600 0.034 0.000 1.049 239 K CA 1.386 57.691 56.287 0.030 0.000 0.933 239 K CB 0.208 32.722 32.500 0.023 0.000 0.717 239 K HN 0.420 nan 8.250 nan 0.000 0.442 240 D N -0.378 120.040 120.400 0.030 0.000 2.440 240 D HA 0.122 4.762 4.640 0.001 0.000 0.239 240 D C -1.920 174.389 176.300 0.016 0.000 1.084 240 D CA -2.431 51.584 54.000 0.026 0.000 0.843 240 D CB 1.891 42.702 40.800 0.018 0.000 1.097 240 D HN -0.041 nan 8.370 nan 0.000 0.531 241 P HA -0.129 nan 4.420 nan 0.000 0.219 241 P C 1.117 178.371 177.300 -0.077 0.000 1.150 241 P CA 0.736 63.814 63.100 -0.035 0.000 0.814 241 P CB 0.208 31.869 31.700 -0.065 0.000 0.787 242 S N 0.004 115.656 115.700 -0.081 0.000 2.555 242 S HA -0.054 4.417 4.470 0.001 0.000 0.230 242 S C 1.969 176.564 174.600 -0.008 0.000 0.978 242 S CA 0.940 59.107 58.200 -0.055 0.000 0.934 242 S CB -1.365 61.808 63.200 -0.045 0.000 0.766 242 S HN 0.294 nan 8.310 nan 0.000 0.533 243 S N 0.603 116.302 115.700 -0.001 0.000 2.561 243 S HA 0.160 4.630 4.470 0.001 0.000 0.225 243 S C 0.474 175.084 174.600 0.017 0.000 0.977 243 S CA -0.253 57.953 58.200 0.009 0.000 0.926 243 S CB -0.585 62.623 63.200 0.013 0.000 0.769 243 S HN 0.299 nan 8.310 nan 0.000 0.533 244 V N 3.268 123.196 119.914 0.023 0.000 2.439 244 V HA 0.254 4.374 4.120 0.001 0.000 0.271 244 V C -0.010 176.101 176.094 0.028 0.000 1.040 244 V CA -0.351 61.971 62.300 0.037 0.000 1.002 244 V CB 0.722 32.578 31.823 0.056 0.000 1.000 244 V HN 0.360 nan 8.190 nan 0.000 0.477 245 D N 5.215 125.624 120.400 0.016 0.000 2.443 245 D HA 0.243 4.883 4.640 0.001 0.000 0.221 245 D C 1.085 177.380 176.300 -0.008 0.000 1.097 245 D CA -0.519 53.474 54.000 -0.012 0.000 0.865 245 D CB 1.124 41.919 40.800 -0.008 0.000 1.034 245 D HN 0.264 nan 8.370 nan 0.000 0.511 246 I N 3.561 124.101 120.570 -0.050 0.000 2.248 246 I HA -0.262 3.908 4.170 0.001 0.000 0.248 246 I C 2.185 178.313 176.117 0.018 0.000 1.107 246 I CA 1.112 62.402 61.300 -0.017 0.000 1.373 246 I CB -0.671 37.276 38.000 -0.088 0.000 1.055 246 I HN 0.513 nan 8.210 nan 0.000 0.418 247 K N 1.595 121.993 120.400 -0.003 0.000 2.026 247 K HA -0.218 4.102 4.320 0.001 0.000 0.208 247 K C 2.222 178.844 176.600 0.037 0.000 1.048 247 K CA 1.553 57.855 56.287 0.025 0.000 0.929 247 K CB -0.043 32.459 32.500 0.002 0.000 0.713 247 K HN 0.096 nan 8.250 nan 0.000 0.439 248 K N 0.200 120.617 120.400 0.028 0.000 2.026 248 K HA -0.105 4.215 4.320 0.001 0.000 0.208 248 K C 1.931 178.570 176.600 0.066 0.000 1.048 248 K CA 1.581 57.893 56.287 0.040 0.000 0.929 248 K CB 0.048 32.568 32.500 0.032 0.000 0.713 248 K HN 0.022 nan 8.250 nan 0.000 0.439 249 V N 1.148 121.104 119.914 0.070 0.000 2.427 249 V HA -0.210 3.910 4.120 0.001 0.000 0.248 249 V C 2.109 178.271 176.094 0.114 0.000 1.051 249 V CA 1.253 63.611 62.300 0.096 0.000 1.048 249 V CB -0.380 31.498 31.823 0.091 0.000 0.666 249 V HN 0.310 nan 8.190 nan 0.000 0.456 250 L N -0.260 121.024 121.223 0.102 0.000 2.056 250 L HA -0.086 4.254 4.340 0.001 0.000 0.207 250 L C 2.181 179.124 176.870 0.122 0.000 1.078 250 L CA 1.790 56.700 54.840 0.117 0.000 0.749 250 L CB -0.587 41.543 42.059 0.119 0.000 0.901 250 L HN 0.182 nan 8.230 nan 0.000 0.433 251 L N -0.577 120.704 121.223 0.098 0.000 2.046 251 L HA -0.214 4.126 4.340 0.001 0.000 0.208 251 L C 2.588 179.528 176.870 0.117 0.000 1.077 251 L CA 1.509 56.403 54.840 0.089 0.000 0.747 251 L CB -0.558 41.534 42.059 0.056 0.000 0.896 251 L HN 0.360 nan 8.230 nan 0.000 0.432 252 E N 0.561 120.838 120.200 0.128 0.000 2.058 252 E HA -0.256 4.094 4.350 0.001 0.000 0.194 252 E C 2.233 178.997 176.600 0.273 0.000 0.997 252 E CA 1.738 58.238 56.400 0.166 0.000 0.801 252 E CB -0.188 29.617 29.700 0.175 0.000 0.746 252 E HN 0.293 nan 8.360 nan 0.000 0.450 253 M N -0.328 119.445 119.600 0.288 0.000 2.159 253 M HA -0.117 4.363 4.480 0.001 0.000 0.263 253 M C 2.336 178.870 176.300 0.389 0.000 1.063 253 M CA 1.448 56.977 55.300 0.381 0.000 1.110 253 M CB -0.210 32.528 32.600 0.230 0.000 1.374 253 M HN 0.039 nan 8.290 nan 0.000 0.411 254 R N 0.200 120.858 120.500 0.264 0.000 2.293 254 R HA -0.107 4.234 4.340 0.001 0.000 0.219 254 R C 1.723 178.241 176.300 0.363 0.000 1.091 254 R CA 0.824 57.085 56.100 0.269 0.000 1.004 254 R CB -0.097 30.317 30.300 0.190 0.000 0.865 254 R HN 0.388 nan 8.270 nan 0.000 0.469 255 K N -0.723 119.814 120.400 0.229 0.000 2.365 255 K HA -0.070 4.251 4.320 0.001 0.000 0.199 255 K C 0.920 177.594 176.600 0.125 0.000 1.045 255 K CA 0.956 57.314 56.287 0.119 0.000 0.962 255 K CB 0.189 32.533 32.500 -0.260 0.000 0.759 255 K HN 0.157 nan 8.250 nan 0.000 0.469 256 F N -0.104 120.098 119.950 0.419 0.000 2.678 256 F HA 0.202 4.729 4.527 0.001 0.000 0.291 256 F C 0.741 176.664 175.800 0.205 0.000 1.123 256 F CA -0.308 57.880 58.000 0.313 0.000 1.395 256 F CB 0.598 39.701 39.000 0.171 0.000 1.121 256 F HN -0.217 nan 8.300 nan 0.000 0.592 257 R N 1.269 121.942 120.500 0.288 0.000 2.536 257 R HA 0.351 4.692 4.340 0.001 0.000 0.269 257 R C -0.730 175.486 176.300 -0.140 0.000 1.113 257 R CA -0.695 55.306 56.100 -0.166 0.000 0.948 257 R CB 1.321 31.583 30.300 -0.063 0.000 1.237 257 R HN 0.119 nan 8.270 nan 0.000 0.441 258 M N 2.167 121.490 119.600 -0.462 0.000 2.245 258 M HA 0.347 4.827 4.480 0.001 0.000 0.330 258 M C 0.915 177.193 176.300 -0.036 0.000 1.098 258 M CA 1.389 56.620 55.300 -0.116 0.000 1.172 258 M CB 0.605 33.119 32.600 -0.143 0.000 1.467 258 M HN 0.828 nan 8.290 nan 0.000 0.454 259 G N 1.330 110.148 108.800 0.030 0.000 2.166 259 G HA2 -0.201 3.759 3.960 0.001 0.000 0.260 259 G HA3 -0.201 3.759 3.960 0.001 0.000 0.260 259 G C -0.266 174.666 174.900 0.053 0.000 0.986 259 G CA -0.064 45.058 45.100 0.036 0.000 0.683 259 G HN 0.641 nan 8.290 nan 0.000 0.527 260 L N 0.736 121.995 121.223 0.060 0.000 2.513 260 L HA 0.430 4.770 4.340 0.001 0.000 0.272 260 L C 1.456 178.389 176.870 0.106 0.000 1.187 260 L CA 0.316 55.191 54.840 0.058 0.000 0.895 260 L CB -0.221 41.880 42.059 0.070 0.000 1.147 260 L HN 0.457 nan 8.230 nan 0.000 0.483 261 I N 3.497 124.110 120.570 0.072 0.000 7.932 261 I HA -0.250 3.920 4.170 0.001 0.000 0.126 261 I C 0.694 176.923 176.117 0.185 0.000 1.847 261 I CA 0.041 61.401 61.300 0.100 0.000 2.038 261 I CB -0.218 37.877 38.000 0.159 0.000 3.738 261 I HN 0.707 nan 8.210 nan 0.000 0.169 262 Q N 2.878 122.736 119.800 0.097 0.000 2.384 262 Q HA 0.121 4.461 4.340 0.001 0.000 0.207 262 Q C 0.880 176.978 176.000 0.163 0.000 0.904 262 Q CA 1.325 57.256 55.803 0.212 0.000 0.933 262 Q CB 0.900 29.765 28.738 0.212 0.000 1.077 262 Q HN 0.869 nan 8.270 nan 0.000 0.522 263 T N -5.368 109.070 114.554 -0.193 0.000 2.883 263 T HA 0.655 5.005 4.350 0.001 0.000 0.296 263 T C 0.720 174.869 174.700 -0.918 0.000 1.117 263 T CA -0.215 61.653 62.100 -0.386 0.000 1.006 263 T CB 1.623 70.436 68.868 -0.092 0.000 1.191 263 T HN -0.112 nan 8.240 nan 0.000 0.508 264 A N 0.663 123.061 122.820 -0.703 0.000 1.969 264 A HA 0.018 4.339 4.320 0.001 0.000 0.218 264 A C 1.862 179.293 177.584 -0.255 0.000 1.169 264 A CA 1.535 53.312 52.037 -0.434 0.000 0.635 264 A CB -0.954 18.054 19.000 0.014 0.000 0.810 264 A HN 0.894 nan 8.150 nan 0.000 0.445 265 D N -0.218 120.064 120.400 -0.197 0.000 2.117 265 D HA -0.156 4.484 4.640 0.001 0.000 0.197 265 D C 2.103 178.309 176.300 -0.156 0.000 0.987 265 D CA 1.398 55.294 54.000 -0.173 0.000 0.829 265 D CB -0.361 40.379 40.800 -0.100 0.000 0.961 265 D HN 0.616 nan 8.370 nan 0.000 0.460 266 Q N -0.108 119.611 119.800 -0.135 0.000 2.170 266 Q HA -0.119 4.221 4.340 0.001 0.000 0.203 266 Q C 2.213 178.190 176.000 -0.039 0.000 0.976 266 Q CA 0.510 56.285 55.803 -0.047 0.000 0.858 266 Q CB -0.034 28.691 28.738 -0.022 0.000 0.907 266 Q HN 0.184 nan 8.270 nan 0.000 0.433 267 L N 0.896 122.038 121.223 -0.134 0.000 2.027 267 L HA -0.161 4.179 4.340 0.001 0.000 0.206 267 L C 2.402 179.192 176.870 -0.134 0.000 1.074 267 L CA 1.753 56.572 54.840 -0.034 0.000 0.745 267 L CB -0.413 41.697 42.059 0.086 0.000 0.898 267 L HN 0.035 nan 8.230 nan 0.000 0.433 268 R N -1.229 118.984 120.500 -0.479 0.000 2.073 268 R HA -0.257 4.084 4.340 0.001 0.000 0.234 268 R C 2.401 178.518 176.300 -0.305 0.000 1.134 268 R CA 2.062 57.561 56.100 -1.000 0.000 0.952 268 R CB -0.765 28.562 30.300 -1.622 0.000 0.850 268 R HN 0.427 nan 8.270 nan 0.000 0.433 269 F N 1.139 120.899 119.950 -0.316 0.000 2.161 269 F HA -0.201 4.326 4.527 0.001 0.000 0.300 269 F C 2.506 178.156 175.800 -0.250 0.000 1.089 269 F CA 1.907 59.749 58.000 -0.264 0.000 1.282 269 F CB -0.486 38.328 39.000 -0.310 0.000 1.010 269 F HN 0.027 nan 8.300 nan 0.000 0.485 270 S N -0.923 114.730 115.700 -0.079 0.000 2.356 270 S HA -0.260 4.210 4.470 0.001 0.000 0.223 270 S C 1.952 176.514 174.600 -0.064 0.000 1.032 270 S CA 1.423 59.563 58.200 -0.099 0.000 1.005 270 S CB -0.786 62.438 63.200 0.040 0.000 0.867 270 S HN 0.595 nan 8.310 nan 0.000 0.449 271 Y N 1.374 121.612 120.300 -0.103 0.000 2.314 271 Y HA 0.062 4.613 4.550 0.001 0.000 0.293 271 Y C 1.937 177.757 175.900 -0.134 0.000 1.129 271 Y CA 0.767 58.873 58.100 0.009 0.000 1.201 271 Y CB -0.669 37.953 38.460 0.271 0.000 0.999 271 Y HN 0.277 nan 8.280 nan 0.000 0.541 272 L N 0.339 121.382 121.223 -0.301 0.000 2.093 272 L HA -0.043 4.298 4.340 0.001 0.000 0.208 272 L C 2.365 178.888 176.870 -0.578 0.000 1.085 272 L CA 2.135 56.589 54.840 -0.643 0.000 0.755 272 L CB -1.211 40.508 42.059 -0.568 0.000 0.904 272 L HN 0.176 nan 8.230 nan 0.000 0.435 273 A N -1.469 120.970 122.820 -0.634 0.000 1.929 273 A HA -0.087 4.233 4.320 0.001 0.000 0.216 273 A C 2.242 179.686 177.584 -0.234 0.000 1.176 273 A CA 1.633 53.370 52.037 -0.501 0.000 0.628 273 A CB -0.916 17.688 19.000 -0.660 0.000 0.816 273 A HN 0.270 nan 8.150 nan 0.000 0.444 274 V N 0.240 120.050 119.914 -0.174 0.000 2.427 274 V HA -0.241 3.879 4.120 0.001 0.000 0.248 274 V C 2.390 178.453 176.094 -0.051 0.000 1.051 274 V CA 1.873 64.148 62.300 -0.043 0.000 1.048 274 V CB -0.598 31.259 31.823 0.056 0.000 0.666 274 V HN 0.561 nan 8.190 nan 0.000 0.456 275 I N -0.411 120.036 120.570 -0.205 0.000 2.163 275 I HA -0.173 3.998 4.170 0.001 0.000 0.240 275 I C 2.664 178.802 176.117 0.036 0.000 1.081 275 I CA 1.408 62.618 61.300 -0.151 0.000 1.353 275 I CB -0.424 37.329 38.000 -0.412 0.000 1.054 275 I HN 0.322 nan 8.210 nan 0.000 0.407 276 E N 0.877 121.024 120.200 -0.088 0.000 2.077 276 E HA -0.166 4.185 4.350 0.001 0.000 0.193 276 E C 2.253 178.903 176.600 0.083 0.000 0.989 276 E CA 1.480 57.864 56.400 -0.025 0.000 0.800 276 E CB -0.496 29.139 29.700 -0.107 0.000 0.746 276 E HN 0.580 nan 8.360 nan 0.000 0.452 277 G N 1.345 110.189 108.800 0.073 0.000 2.422 277 G HA2 -0.203 3.757 3.960 0.001 0.000 0.218 277 G HA3 -0.203 3.757 3.960 0.001 0.000 0.218 277 G C 1.715 176.790 174.900 0.292 0.000 1.146 277 G CA 1.054 46.276 45.100 0.202 0.000 0.769 277 G HN 0.368 nan 8.290 nan 0.000 0.547 278 A N 0.212 123.189 122.820 0.261 0.000 2.066 278 A HA 0.149 4.470 4.320 0.001 0.000 0.218 278 A C 2.204 179.925 177.584 0.228 0.000 1.157 278 A CA 1.645 53.876 52.037 0.323 0.000 0.670 278 A CB -0.210 19.046 19.000 0.427 0.000 0.804 278 A HN 0.358 nan 8.150 nan 0.000 0.453 279 K N -1.972 118.496 120.400 0.113 0.000 2.366 279 K HA 0.071 4.391 4.320 0.001 0.000 0.198 279 K C 1.358 177.931 176.600 -0.045 0.000 1.044 279 K CA 0.727 56.882 56.287 -0.220 0.000 0.973 279 K CB -0.145 32.223 32.500 -0.219 0.000 0.767 279 K HN 0.525 nan 8.250 nan 0.000 0.475 280 F N 0.871 120.797 119.950 -0.041 0.000 2.104 280 F HA 0.021 4.548 4.527 0.001 0.000 0.288 280 F C 1.719 177.473 175.800 -0.077 0.000 1.107 280 F CA 0.934 58.911 58.000 -0.038 0.000 1.208 280 F CB -0.067 38.965 39.000 0.053 0.000 1.033 280 F HN -0.168 nan 8.300 nan 0.000 0.478 281 I N 0.266 120.948 120.570 0.187 0.000 2.069 281 I HA -0.349 3.821 4.170 0.001 0.000 0.237 281 I C 1.797 177.888 176.117 -0.043 0.000 1.053 281 I CA 1.743 63.066 61.300 0.040 0.000 1.311 281 I CB -0.504 37.561 38.000 0.109 0.000 1.030 281 I HN 0.138 nan 8.210 nan 0.000 0.398 282 M N 0.810 120.408 119.600 -0.003 0.000 2.686 282 M HA 0.138 4.618 4.480 0.001 0.000 0.216 282 M C 0.643 176.868 176.300 -0.124 0.000 1.221 282 M CA -0.161 55.119 55.300 -0.034 0.000 0.992 282 M CB -0.266 32.363 32.600 0.049 0.000 1.739 282 M HN 0.255 nan 8.290 nan 0.000 0.461 283 G N -0.947 107.748 108.800 -0.176 0.000 2.828 283 G HA2 0.206 4.167 3.960 0.001 0.000 0.244 283 G HA3 0.206 4.167 3.960 0.001 0.000 0.244 283 G C -1.263 173.499 174.900 -0.230 0.000 1.365 283 G CA -0.484 44.480 45.100 -0.227 0.000 1.041 283 G HN 0.162 nan 8.290 nan 0.000 0.560 284 D N 0.103 120.361 120.400 -0.235 0.000 2.317 284 D HA 0.427 5.067 4.640 0.001 0.000 0.234 284 D C 0.067 176.209 176.300 -0.264 0.000 1.112 284 D CA 0.023 53.900 54.000 -0.204 0.000 0.840 284 D CB 1.580 42.291 40.800 -0.149 0.000 1.078 284 D HN 0.136 nan 8.370 nan 0.000 0.486 498 L N 2.438 123.716 121.223 0.092 0.000 2.713 498 L HA 0.438 4.779 4.340 0.001 0.000 0.245 498 L C 1.671 178.625 176.870 0.141 0.000 1.169 498 L CA 2.015 56.917 54.840 0.104 0.000 0.962 498 L CB -1.435 40.663 42.059 0.064 0.000 1.161 498 L HN 0.734 nan 8.230 nan 0.000 0.427 499 E N -0.835 119.475 120.200 0.184 0.000 2.347 499 E HA -0.025 4.326 4.350 0.001 0.000 0.196 499 E C 0.511 177.169 176.600 0.096 0.000 1.008 499 E CA 0.161 56.638 56.400 0.128 0.000 0.852 499 E CB -0.008 29.753 29.700 0.103 0.000 0.783 499 E HN 0.720 nan 8.360 nan 0.000 0.505 500 F N 0.000 119.957 119.950 0.011 0.000 2.286 500 F HA 0.000 4.527 4.527 0.001 0.000 0.279 500 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 500 F CB 0.000 38.988 39.000 -0.021 0.000 1.145 500 F HN 0.000 nan 8.300 nan 0.000 0.574