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 1kev_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLGIN KLGWIEKERP VAGSYDAIVR PLAVSPCTSD IHTVFEGALG DATA SEQUENCE DRKNMILGHE AVGEVVEVGS EVKDFKPGDR VIVPCTTPDW RSLEVQAGFQ DATA SEQUENCE QHSNGMLAGW KFSNFKDGVF GEYFHVNDAD MNLAILPKDM PLENAVMITD DATA SEQUENCE MMTTGFHGAE LADIQMGSSV VVIGIGAVGL MGIAGAKLRG AGRIIGVGSR DATA SEQUENCE PICVEAAKFY GATDILNYKN GHIVDQVMKL TNGKGVDRVI MAGGGSETLS DATA SEQUENCE QAVSMVKPGG IISNINYHGS GDALLIPRVE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RAEMLRDMVV YNRVDLSKLV THVYHGFDHI EEALLLMKDK PKDLIKAVVI DATA SEQUENCE L 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 0.000 176.383 176.300 0.139 0.000 1.140 1 M CA 0.000 55.370 55.300 0.117 0.000 0.988 1 M CB 0.000 32.703 32.600 0.171 0.000 1.302 2 K N 0.814 121.298 120.400 0.140 0.000 2.106 2 K HA 0.991 5.310 4.320 -0.002 0.000 0.246 2 K C -0.365 176.493 176.600 0.429 0.000 0.987 2 K CA -0.530 55.920 56.287 0.271 0.000 0.904 2 K CB 2.043 34.672 32.500 0.215 0.000 1.071 2 K HN 1.042 nan 8.250 nan 0.000 0.453 3 G N 0.847 110.009 108.800 0.604 0.000 2.655 3 G HA2 0.321 4.280 3.960 -0.002 0.000 0.296 3 G HA3 0.321 4.280 3.960 -0.002 0.000 0.296 3 G C -2.173 172.839 174.900 0.187 0.000 1.485 3 G CA -0.862 44.541 45.100 0.505 0.000 0.869 3 G HN 0.447 nan 8.290 nan 0.000 0.540 4 F N 1.929 121.608 119.950 -0.451 0.000 2.438 4 F HA 0.735 5.261 4.527 -0.002 0.000 0.356 4 F C 0.478 176.085 175.800 -0.321 0.000 1.099 4 F CA -0.026 57.441 58.000 -0.888 0.000 1.185 4 F CB 1.147 39.503 39.000 -1.073 0.000 1.115 4 F HN 0.785 nan 8.300 nan 0.000 0.526 5 A N 6.511 128.905 122.820 -0.710 0.000 2.564 5 A HA 0.673 4.992 4.320 -0.002 0.000 0.288 5 A C -1.348 175.924 177.584 -0.521 0.000 1.164 5 A CA -0.976 50.788 52.037 -0.454 0.000 0.712 5 A CB 1.570 20.444 19.000 -0.209 0.000 1.303 5 A HN 0.757 nan 8.150 nan 0.000 0.418 6 M N 2.206 121.620 119.600 -0.310 0.000 2.061 6 M HA 0.354 4.833 4.480 -0.002 0.000 0.346 6 M C -0.618 175.569 176.300 -0.188 0.000 1.112 6 M CA -0.470 54.672 55.300 -0.262 0.000 1.021 6 M CB 0.187 32.675 32.600 -0.186 0.000 1.530 6 M HN 0.712 nan 8.290 nan 0.000 0.437 7 L N 3.972 125.085 121.223 -0.183 0.000 2.072 7 L HA 0.255 4.594 4.340 -0.002 0.000 0.205 7 L C 1.193 178.004 176.870 -0.098 0.000 1.079 7 L CA 0.659 55.427 54.840 -0.119 0.000 0.752 7 L CB -0.552 41.447 42.059 -0.101 0.000 0.906 7 L HN 0.841 nan 8.230 nan 0.000 0.436 8 G N -1.207 107.522 108.800 -0.118 0.000 2.550 8 G HA2 0.406 4.365 3.960 -0.002 0.000 0.293 8 G HA3 0.406 4.365 3.960 -0.002 0.000 0.293 8 G C -1.119 173.704 174.900 -0.128 0.000 1.402 8 G CA -0.850 44.192 45.100 -0.097 0.000 0.784 8 G HN -0.103 nan 8.290 nan 0.000 0.482 9 I N 1.817 122.326 120.570 -0.102 0.000 2.742 9 I HA -0.071 4.097 4.170 -0.002 0.000 0.287 9 I C 0.664 176.681 176.117 -0.166 0.000 1.186 9 I CA 0.458 61.687 61.300 -0.118 0.000 1.417 9 I CB 0.179 38.140 38.000 -0.066 0.000 1.377 9 I HN 0.639 nan 8.210 nan 0.000 0.556 10 N N 3.269 121.792 118.700 -0.294 0.000 2.948 10 N HA -0.151 4.588 4.740 -0.002 0.000 0.239 10 N C -0.314 174.963 175.510 -0.388 0.000 0.954 10 N CA 0.964 53.768 53.050 -0.410 0.000 0.941 10 N CB -0.493 37.892 38.487 -0.169 0.000 1.101 10 N HN 0.512 nan 8.380 nan 0.000 0.579 11 K N 0.830 121.034 120.400 -0.328 0.000 2.471 11 K HA 0.554 4.873 4.320 -0.002 0.000 0.252 11 K C -0.179 176.263 176.600 -0.264 0.000 0.938 11 K CA -0.358 55.791 56.287 -0.231 0.000 0.796 11 K CB 1.603 34.022 32.500 -0.136 0.000 1.161 11 K HN 0.060 nan 8.250 nan 0.000 0.425 12 L N 0.657 121.738 121.223 -0.237 0.000 2.298 12 L HA 0.864 5.203 4.340 -0.002 0.000 0.268 12 L C 0.491 177.193 176.870 -0.280 0.000 1.010 12 L CA -0.991 53.632 54.840 -0.361 0.000 0.812 12 L CB 2.108 43.959 42.059 -0.347 0.000 1.331 12 L HN 0.787 nan 8.230 nan 0.000 0.450 13 G N -0.801 107.714 108.800 -0.475 0.000 2.340 13 G HA2 0.246 4.205 3.960 -0.002 0.000 0.300 13 G HA3 0.246 4.205 3.960 -0.002 0.000 0.300 13 G C -2.636 172.157 174.900 -0.179 0.000 1.488 13 G CA -0.904 44.101 45.100 -0.157 0.000 0.878 13 G HN 0.397 nan 8.290 nan 0.000 0.618 14 W N 1.047 122.434 121.300 0.144 0.000 2.331 14 W HA 0.655 5.314 4.660 -0.002 0.000 0.306 14 W C 0.892 177.468 176.519 0.095 0.000 1.162 14 W CA -0.532 56.919 57.345 0.175 0.000 1.232 14 W CB 1.140 30.721 29.460 0.201 0.000 1.235 14 W HN 0.556 nan 8.180 nan 0.000 0.479 15 I N -0.470 120.268 120.570 0.279 0.000 2.797 15 I HA 0.575 4.744 4.170 -0.002 0.000 0.307 15 I C -0.179 176.050 176.117 0.187 0.000 1.033 15 I CA -1.411 59.997 61.300 0.179 0.000 1.071 15 I CB 2.006 40.062 38.000 0.092 0.000 1.255 15 I HN 0.126 nan 8.210 nan 0.000 0.445 16 E N 4.337 124.617 120.200 0.133 0.000 2.081 16 E HA 0.423 4.771 4.350 -0.002 0.000 0.276 16 E C -0.986 175.672 176.600 0.097 0.000 0.950 16 E CA -0.473 55.997 56.400 0.115 0.000 0.776 16 E CB 1.620 31.372 29.700 0.087 0.000 1.094 16 E HN 0.481 nan 8.360 nan 0.000 0.402 17 K N 1.694 122.160 120.400 0.109 0.000 2.352 17 K HA 0.400 4.719 4.320 -0.002 0.000 0.240 17 K C 0.123 176.780 176.600 0.095 0.000 1.017 17 K CA -1.018 55.326 56.287 0.095 0.000 0.851 17 K CB 1.681 34.244 32.500 0.105 0.000 1.261 17 K HN 0.275 nan 8.250 nan 0.000 0.451 18 E N 1.904 122.152 120.200 0.081 0.000 2.331 18 E HA 0.071 4.420 4.350 -0.002 0.000 0.272 18 E C 0.041 176.699 176.600 0.097 0.000 1.036 18 E CA -0.249 56.196 56.400 0.076 0.000 0.864 18 E CB 1.073 30.807 29.700 0.056 0.000 1.035 18 E HN 0.323 nan 8.360 nan 0.000 0.408 19 R N 3.967 124.527 120.500 0.100 0.000 2.484 19 R HA 0.075 4.414 4.340 -0.002 0.000 0.293 19 R C -1.874 174.478 176.300 0.086 0.000 1.023 19 R CA -0.983 55.188 56.100 0.118 0.000 1.037 19 R CB 0.156 30.507 30.300 0.084 0.000 0.951 19 R HN 0.229 nan 8.270 nan 0.000 0.418 20 P HA -0.023 nan 4.420 nan 0.000 0.268 20 P C -0.679 176.678 177.300 0.096 0.000 1.205 20 P CA -0.167 63.004 63.100 0.118 0.000 0.771 20 P CB 0.901 32.717 31.700 0.193 0.000 0.858 21 V N -0.679 119.295 119.914 0.100 0.000 2.581 21 V HA 0.801 4.920 4.120 -0.002 0.000 0.303 21 V C 0.002 176.192 176.094 0.159 0.000 1.041 21 V CA -1.298 61.053 62.300 0.084 0.000 0.907 21 V CB 1.195 33.047 31.823 0.048 0.000 0.994 21 V HN 0.719 nan 8.190 nan 0.000 0.442 22 A N 3.300 126.187 122.820 0.111 0.000 2.331 22 A HA 0.847 5.166 4.320 -0.002 0.000 0.283 22 A C 0.690 178.336 177.584 0.103 0.000 1.142 22 A CA 0.186 52.296 52.037 0.122 0.000 0.812 22 A CB 0.570 19.577 19.000 0.011 0.000 1.074 22 A HN 1.672 nan 8.150 nan 0.000 0.497 23 G N 0.123 109.013 108.800 0.150 0.000 2.543 23 G HA2 0.393 4.352 3.960 -0.002 0.000 0.290 23 G HA3 0.393 4.352 3.960 -0.002 0.000 0.290 23 G C 1.015 175.948 174.900 0.055 0.000 1.310 23 G CA 0.349 45.515 45.100 0.110 0.000 1.025 23 G HN 0.715 nan 8.290 nan 0.000 0.502 24 S N -1.107 114.601 115.700 0.012 0.000 2.387 24 S HA -0.159 4.310 4.470 -0.002 0.000 0.230 24 S C 1.435 175.879 174.600 -0.260 0.000 1.035 24 S CA 1.640 59.745 58.200 -0.158 0.000 1.014 24 S CB -0.342 62.698 63.200 -0.266 0.000 0.836 24 S HN 0.529 nan 8.310 nan 0.000 0.466 25 Y N 0.979 121.305 120.300 0.045 0.000 2.531 25 Y HA 0.317 4.866 4.550 -0.002 0.000 0.249 25 Y C 0.230 176.145 175.900 0.026 0.000 1.168 25 Y CA -0.791 57.336 58.100 0.044 0.000 1.226 25 Y CB 0.300 38.795 38.460 0.058 0.000 1.177 25 Y HN 0.122 nan 8.280 nan 0.000 0.527 26 D N 0.313 120.780 120.400 0.113 0.000 2.487 26 D HA 0.685 5.324 4.640 -0.002 0.000 0.262 26 D C -0.388 175.864 176.300 -0.080 0.000 1.130 26 D CA -0.437 53.551 54.000 -0.020 0.000 1.038 26 D CB 1.768 42.515 40.800 -0.088 0.000 1.142 26 D HN 0.042 nan 8.370 nan 0.000 0.575 27 A N 0.264 122.970 122.820 -0.190 0.000 2.515 27 A HA 0.560 4.878 4.320 -0.002 0.000 0.298 27 A C -1.387 176.072 177.584 -0.208 0.000 1.059 27 A CA -0.648 51.297 52.037 -0.152 0.000 0.698 27 A CB 1.267 20.195 19.000 -0.121 0.000 1.289 27 A HN 0.349 nan 8.150 nan 0.000 0.404 28 I N 2.249 122.722 120.570 -0.162 0.000 2.354 28 I HA 0.520 4.688 4.170 -0.002 0.000 0.292 28 I C -0.411 175.575 176.117 -0.219 0.000 0.989 28 I CA -0.558 60.639 61.300 -0.170 0.000 1.188 28 I CB 1.043 38.952 38.000 -0.153 0.000 1.342 28 I HN 0.326 nan 8.210 nan 0.000 0.457 29 V N 6.873 126.558 119.914 -0.381 0.000 2.769 29 V HA 0.562 4.681 4.120 -0.002 0.000 0.312 29 V C -0.027 175.806 176.094 -0.434 0.000 1.061 29 V CA -0.988 61.038 62.300 -0.455 0.000 0.931 29 V CB 2.558 33.982 31.823 -0.665 0.000 1.010 29 V HN 0.813 nan 8.190 nan 0.000 0.433 30 R N 3.985 124.433 120.500 -0.088 0.000 2.393 30 R HA 0.627 4.966 4.340 -0.002 0.000 0.310 30 R C -2.880 173.480 176.300 0.100 0.000 0.968 30 R CA -1.800 54.343 56.100 0.072 0.000 0.867 30 R CB 1.846 32.240 30.300 0.157 0.000 1.124 30 R HN 0.433 nan 8.270 nan 0.000 0.450 31 P HA 0.019 nan 4.420 nan 0.000 0.271 31 P C -0.187 177.238 177.300 0.208 0.000 1.218 31 P CA -0.279 63.019 63.100 0.330 0.000 0.780 31 P CB 1.230 33.178 31.700 0.412 0.000 0.901 32 L N 0.967 122.292 121.223 0.170 0.000 2.547 32 L HA 0.392 4.731 4.340 -0.002 0.000 0.218 32 L C 1.016 177.954 176.870 0.113 0.000 1.048 32 L CA 0.440 55.357 54.840 0.128 0.000 0.859 32 L CB 0.164 42.285 42.059 0.102 0.000 1.128 32 L HN 0.430 nan 8.230 nan 0.000 0.483 33 A N 0.233 123.116 122.820 0.105 0.000 2.517 33 A HA 0.645 4.963 4.320 -0.002 0.000 0.297 33 A C -1.043 176.583 177.584 0.070 0.000 1.050 33 A CA -0.441 51.637 52.037 0.068 0.000 0.694 33 A CB 1.648 20.673 19.000 0.041 0.000 1.277 33 A HN -0.088 nan 8.150 nan 0.000 0.400 34 V N -1.271 118.679 119.914 0.060 0.000 3.160 34 V HA 1.007 5.126 4.120 -0.002 0.000 0.310 34 V C -0.242 175.898 176.094 0.076 0.000 1.181 34 V CA -0.463 61.891 62.300 0.090 0.000 1.047 34 V CB 1.554 33.509 31.823 0.221 0.000 1.068 34 V HN 1.654 nan 8.190 nan 0.000 0.441 35 S N 1.784 117.546 115.700 0.104 0.000 2.546 35 S HA 0.749 5.217 4.470 -0.002 0.000 0.272 35 S C -3.148 171.517 174.600 0.109 0.000 1.140 35 S CA -0.983 57.255 58.200 0.063 0.000 0.920 35 S CB 2.426 65.626 63.200 0.000 0.000 1.083 35 S HN 0.970 nan 8.310 nan 0.000 0.476 36 P HA 0.389 nan 4.420 nan 0.000 0.282 36 P C -0.805 176.486 177.300 -0.014 0.000 1.249 36 P CA -0.413 62.759 63.100 0.120 0.000 0.806 36 P CB 0.865 32.615 31.700 0.083 0.000 0.984 37 C N 2.296 121.556 119.300 -0.067 0.000 2.634 37 C HA 0.401 4.860 4.460 -0.002 0.000 0.313 37 C C 2.149 177.115 174.990 -0.039 0.000 1.198 37 C CA 0.142 59.114 59.018 -0.076 0.000 1.605 37 C CB 0.824 28.479 27.740 -0.140 0.000 2.196 37 C HN 0.797 nan 8.230 nan 0.000 0.486 38 T N 0.976 115.492 114.554 -0.063 0.000 3.007 38 T HA -0.081 4.268 4.350 -0.002 0.000 0.270 38 T C 1.466 176.021 174.700 -0.241 0.000 1.107 38 T CA 1.760 63.778 62.100 -0.137 0.000 1.118 38 T CB -0.237 68.529 68.868 -0.169 0.000 0.889 38 T HN 0.664 nan 8.240 nan 0.000 0.506 39 S N 1.966 117.633 115.700 -0.054 0.000 2.382 39 S HA -0.096 4.372 4.470 -0.002 0.000 0.228 39 S C 1.699 176.458 174.600 0.265 0.000 1.027 39 S CA 1.241 59.539 58.200 0.164 0.000 0.991 39 S CB -0.449 62.917 63.200 0.277 0.000 0.823 39 S HN 0.529 nan 8.310 nan 0.000 0.469 40 D N 1.255 121.775 120.400 0.199 0.000 2.178 40 D HA 0.006 4.645 4.640 -0.002 0.000 0.202 40 D C 1.768 178.204 176.300 0.227 0.000 0.974 40 D CA 0.493 54.619 54.000 0.211 0.000 0.841 40 D CB -0.191 40.696 40.800 0.145 0.000 0.953 40 D HN 0.255 nan 8.370 nan 0.000 0.478 41 I N 0.502 121.182 120.570 0.183 0.000 2.252 41 I HA -0.211 3.957 4.170 -0.002 0.000 0.245 41 I C 2.104 178.431 176.117 0.350 0.000 1.102 41 I CA 1.293 62.748 61.300 0.258 0.000 1.385 41 I CB -1.181 36.882 38.000 0.105 0.000 1.064 41 I HN 0.245 nan 8.210 nan 0.000 0.414 42 H N 0.620 119.787 119.070 0.161 0.000 2.293 42 H HA -0.151 4.404 4.556 -0.002 0.000 0.300 42 H C 2.356 177.769 175.328 0.141 0.000 1.082 42 H CA 1.986 58.088 56.048 0.090 0.000 1.308 42 H CB 0.001 29.727 29.762 -0.061 0.000 1.375 42 H HN 0.416 nan 8.280 nan 0.000 0.495 43 T N -0.925 113.840 114.554 0.351 0.000 2.788 43 T HA -0.113 4.236 4.350 -0.002 0.000 0.268 43 T C 2.152 176.933 174.700 0.135 0.000 1.044 43 T CA 1.341 63.590 62.100 0.249 0.000 1.139 43 T CB -0.806 68.214 68.868 0.254 0.000 0.867 43 T HN 0.045 nan 8.240 nan 0.000 0.454 44 V N 0.300 120.291 119.914 0.129 0.000 2.283 44 V HA 0.138 4.257 4.120 -0.002 0.000 0.239 44 V C 2.149 178.169 176.094 -0.123 0.000 1.035 44 V CA 1.134 63.409 62.300 -0.042 0.000 1.018 44 V CB -0.801 30.957 31.823 -0.107 0.000 0.658 44 V HN 0.398 nan 8.190 nan 0.000 0.459 45 F N 0.198 120.180 119.950 0.052 0.000 2.811 45 F HA 0.144 4.670 4.527 -0.002 0.000 0.301 45 F C 1.679 177.498 175.800 0.032 0.000 1.151 45 F CA 0.661 58.685 58.000 0.040 0.000 1.412 45 F CB -0.129 38.898 39.000 0.045 0.000 1.113 45 F HN 0.238 nan 8.300 nan 0.000 0.579 46 E N -1.481 118.817 120.200 0.163 0.000 2.712 46 E HA 0.211 4.560 4.350 -0.002 0.000 0.221 46 E C 1.396 178.027 176.600 0.052 0.000 0.943 46 E CA 0.291 56.743 56.400 0.086 0.000 1.259 46 E CB 0.842 30.570 29.700 0.046 0.000 1.167 46 E HN 0.108 nan 8.360 nan 0.000 0.569 47 G N 1.620 110.454 108.800 0.057 0.000 2.361 47 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.294 47 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.294 47 G C 1.050 175.990 174.900 0.066 0.000 1.004 47 G CA 0.507 45.635 45.100 0.046 0.000 0.870 47 G HN 0.432 nan 8.290 nan 0.000 0.510 48 A N -1.544 121.333 122.820 0.094 0.000 2.178 48 A HA 0.277 4.596 4.320 -0.002 0.000 0.218 48 A C 2.230 179.923 177.584 0.181 0.000 1.157 48 A CA 1.893 53.995 52.037 0.108 0.000 0.689 48 A CB -0.047 18.994 19.000 0.069 0.000 0.787 48 A HN 0.966 nan 8.150 nan 0.000 0.465 49 L N -2.824 118.502 121.223 0.173 0.000 2.388 49 L HA 0.475 4.814 4.340 -0.002 0.000 0.209 49 L C 1.135 178.058 176.870 0.088 0.000 1.061 49 L CA 1.657 56.592 54.840 0.158 0.000 0.834 49 L CB 0.208 42.358 42.059 0.152 0.000 1.029 49 L HN 0.583 nan 8.230 nan 0.000 0.473 50 G N -1.478 107.358 108.800 0.061 0.000 2.302 50 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.276 50 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.276 50 G C -1.682 173.226 174.900 0.013 0.000 1.316 50 G CA -0.504 44.614 45.100 0.031 0.000 0.988 50 G HN -0.111 nan 8.290 nan 0.000 0.479 51 D N 0.920 121.320 120.400 -0.000 0.000 2.249 51 D HA 0.656 5.295 4.640 -0.002 0.000 0.246 51 D C 0.212 176.502 176.300 -0.017 0.000 1.114 51 D CA -0.132 53.860 54.000 -0.014 0.000 0.854 51 D CB 0.819 41.610 40.800 -0.016 0.000 1.132 51 D HN 0.382 nan 8.370 nan 0.000 0.461 52 R N 2.240 122.723 120.500 -0.028 0.000 2.803 52 R HA 0.465 4.803 4.340 -0.002 0.000 0.276 52 R C -0.546 175.730 176.300 -0.040 0.000 0.978 52 R CA -0.984 55.098 56.100 -0.031 0.000 0.939 52 R CB 1.624 31.903 30.300 -0.035 0.000 1.179 52 R HN 0.194 nan 8.270 nan 0.000 0.472 53 K N 1.851 122.230 120.400 -0.034 0.000 2.483 53 K HA 0.263 4.582 4.320 -0.002 0.000 0.256 53 K C -0.949 175.631 176.600 -0.034 0.000 0.961 53 K CA -0.276 55.991 56.287 -0.034 0.000 0.873 53 K CB 0.361 32.847 32.500 -0.024 0.000 1.107 53 K HN 0.470 nan 8.250 nan 0.000 0.432 54 N N 2.920 121.591 118.700 -0.048 0.000 2.667 54 N HA -0.246 4.493 4.740 -0.002 0.000 0.263 54 N C -1.187 174.299 175.510 -0.040 0.000 1.038 54 N CA 1.003 54.025 53.050 -0.047 0.000 0.749 54 N CB -0.867 37.608 38.487 -0.020 0.000 0.892 54 N HN 0.765 nan 8.380 nan 0.000 0.546 55 M N 1.437 120.999 119.600 -0.062 0.000 2.167 55 M HA 0.383 4.862 4.480 -0.002 0.000 0.333 55 M C -0.210 176.047 176.300 -0.072 0.000 1.030 55 M CA -0.726 54.543 55.300 -0.051 0.000 0.963 55 M CB 0.871 33.440 32.600 -0.051 0.000 1.589 55 M HN 0.135 nan 8.290 nan 0.000 0.431 56 I N 5.434 125.982 120.570 -0.037 0.000 2.648 56 I HA 0.042 4.211 4.170 -0.002 0.000 0.284 56 I C -0.110 175.968 176.117 -0.065 0.000 1.153 56 I CA -0.060 61.222 61.300 -0.031 0.000 1.426 56 I CB 0.394 38.420 38.000 0.044 0.000 1.381 56 I HN 0.686 nan 8.210 nan 0.000 0.571 57 L N 4.555 125.744 121.223 -0.057 0.000 2.440 57 L HA 0.791 5.130 4.340 -0.002 0.000 0.262 57 L C 0.531 177.064 176.870 -0.563 0.000 1.072 57 L CA -0.627 54.136 54.840 -0.128 0.000 0.798 57 L CB 0.953 43.035 42.059 0.039 0.000 1.307 57 L HN 0.853 nan 8.230 nan 0.000 0.475 58 G N 0.094 108.394 108.800 -0.834 0.000 2.907 58 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.686 58 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.686 58 G C -0.460 173.975 174.900 -0.775 0.000 1.115 58 G CA -0.055 44.130 45.100 -1.525 0.000 0.760 58 G HN 1.120 nan 8.290 nan 0.000 0.620 59 H N -0.330 118.444 119.070 -0.493 0.000 3.394 59 H HA 0.369 4.924 4.556 -0.002 0.000 0.256 59 H C -0.150 175.063 175.328 -0.190 0.000 1.180 59 H CA 0.174 56.077 56.048 -0.242 0.000 1.064 59 H CB 0.971 30.828 29.762 0.158 0.000 1.854 59 H HN 0.504 nan 8.280 nan 0.000 0.731 60 E N 1.651 121.729 120.200 -0.204 0.000 2.182 60 E HA 0.718 5.067 4.350 -0.002 0.000 0.258 60 E C -1.118 175.419 176.600 -0.105 0.000 0.879 60 E CA -0.674 55.679 56.400 -0.079 0.000 0.754 60 E CB 2.316 31.983 29.700 -0.055 0.000 1.162 60 E HN 0.501 nan 8.360 nan 0.000 0.419 61 A N 2.046 124.825 122.820 -0.069 0.000 2.601 61 A HA 0.679 4.998 4.320 -0.002 0.000 0.291 61 A C -1.515 176.107 177.584 0.063 0.000 1.075 61 A CA -0.580 51.447 52.037 -0.017 0.000 0.671 61 A CB 1.552 20.500 19.000 -0.087 0.000 1.277 61 A HN 0.299 nan 8.150 nan 0.000 0.417 62 V N 0.392 120.364 119.914 0.096 0.000 2.656 62 V HA 0.879 4.998 4.120 -0.002 0.000 0.307 62 V C 0.605 176.784 176.094 0.142 0.000 1.051 62 V CA 0.500 62.863 62.300 0.105 0.000 0.893 62 V CB 1.726 33.592 31.823 0.073 0.000 0.999 62 V HN 1.786 nan 8.190 nan 0.000 0.426 63 G N 2.833 111.714 108.800 0.135 0.000 2.706 63 G HA2 0.632 4.591 3.960 -0.002 0.000 0.307 63 G HA3 0.632 4.591 3.960 -0.002 0.000 0.307 63 G C -1.697 173.246 174.900 0.071 0.000 1.307 63 G CA -0.414 44.759 45.100 0.122 0.000 0.790 63 G HN 0.643 nan 8.290 nan 0.000 0.503 64 E N -0.121 120.108 120.200 0.049 0.000 2.210 64 E HA 0.525 4.874 4.350 -0.002 0.000 0.266 64 E C -0.622 175.979 176.600 0.002 0.000 0.883 64 E CA -0.624 55.799 56.400 0.038 0.000 0.761 64 E CB 2.147 31.879 29.700 0.053 0.000 1.156 64 E HN 0.247 nan 8.360 nan 0.000 0.412 65 V N 4.619 124.534 119.914 0.001 0.000 2.655 65 V HA -0.013 4.106 4.120 -0.002 0.000 0.300 65 V C 0.866 176.951 176.094 -0.014 0.000 1.044 65 V CA 0.182 62.467 62.300 -0.025 0.000 1.095 65 V CB 1.255 33.085 31.823 0.013 0.000 0.952 65 V HN 0.733 nan 8.190 nan 0.000 0.485 66 V N 2.931 122.817 119.914 -0.047 0.000 3.359 66 V HA 0.269 4.388 4.120 -0.002 0.000 0.245 66 V C 0.482 176.534 176.094 -0.070 0.000 1.247 66 V CA 0.590 62.859 62.300 -0.050 0.000 1.145 66 V CB 0.671 32.449 31.823 -0.075 0.000 0.906 66 V HN 0.959 nan 8.190 nan 0.000 0.464 67 E N 0.340 120.490 120.200 -0.083 0.000 2.372 67 E HA 0.544 4.893 4.350 -0.002 0.000 0.279 67 E C -1.818 174.749 176.600 -0.055 0.000 0.946 67 E CA -0.367 55.990 56.400 -0.071 0.000 0.769 67 E CB 2.795 32.434 29.700 -0.101 0.000 1.230 67 E HN 0.058 nan 8.360 nan 0.000 0.442 68 V N 0.092 119.986 119.914 -0.033 0.000 3.007 68 V HA 0.889 5.008 4.120 -0.002 0.000 0.311 68 V C 0.274 176.354 176.094 -0.024 0.000 1.120 68 V CA -0.288 62.000 62.300 -0.020 0.000 0.980 68 V CB 1.397 33.228 31.823 0.013 0.000 1.033 68 V HN 0.718 nan 8.190 nan 0.000 0.429 69 G N 1.253 110.038 108.800 -0.026 0.000 2.634 69 G HA2 0.397 4.356 3.960 -0.002 0.000 0.255 69 G HA3 0.397 4.356 3.960 -0.002 0.000 0.255 69 G C 1.036 175.891 174.900 -0.074 0.000 1.205 69 G CA 0.129 45.200 45.100 -0.048 0.000 0.884 69 G HN 1.722 nan 8.290 nan 0.000 0.549 70 S N -0.699 114.942 115.700 -0.098 0.000 2.469 70 S HA -0.071 4.398 4.470 -0.002 0.000 0.238 70 S C 1.246 175.762 174.600 -0.140 0.000 0.998 70 S CA 1.349 59.488 58.200 -0.101 0.000 0.957 70 S CB 0.056 63.201 63.200 -0.092 0.000 0.764 70 S HN 0.571 nan 8.310 nan 0.000 0.514 71 E N 0.836 120.889 120.200 -0.245 0.000 2.481 71 E HA 0.260 4.609 4.350 -0.002 0.000 0.198 71 E C -0.270 176.266 176.600 -0.107 0.000 1.027 71 E CA -0.051 56.171 56.400 -0.296 0.000 0.900 71 E CB 0.656 29.858 29.700 -0.832 0.000 0.993 71 E HN 0.365 nan 8.360 nan 0.000 0.482 72 V N 2.756 122.650 119.914 -0.034 0.000 2.508 72 V HA 0.036 4.155 4.120 -0.002 0.000 0.281 72 V C 1.221 177.351 176.094 0.060 0.000 1.041 72 V CA 0.306 62.650 62.300 0.074 0.000 1.016 72 V CB 1.188 33.066 31.823 0.093 0.000 0.984 72 V HN -0.012 nan 8.190 nan 0.000 0.478 73 K N 1.950 122.395 120.400 0.075 0.000 2.399 73 K HA 0.172 4.491 4.320 -0.002 0.000 0.196 73 K C 0.726 177.310 176.600 -0.025 0.000 1.117 73 K CA 0.270 56.571 56.287 0.024 0.000 0.965 73 K CB 0.396 32.907 32.500 0.018 0.000 0.983 73 K HN 0.579 nan 8.250 nan 0.000 0.531 74 D N -0.302 120.071 120.400 -0.046 0.000 2.360 74 D HA 0.119 4.758 4.640 -0.002 0.000 0.210 74 D C -0.252 175.687 176.300 -0.601 0.000 1.047 74 D CA 0.269 54.082 54.000 -0.312 0.000 0.854 74 D CB 0.349 40.899 40.800 -0.416 0.000 0.936 74 D HN 0.002 nan 8.370 nan 0.000 0.514 75 F N 0.816 120.770 119.950 0.007 0.000 2.576 75 F HA 0.353 4.879 4.527 -0.002 0.000 0.313 75 F C 0.344 176.143 175.800 -0.001 0.000 1.078 75 F CA -1.153 56.851 58.000 0.006 0.000 0.921 75 F CB 2.046 41.053 39.000 0.010 0.000 1.232 75 F HN -0.376 nan 8.300 nan 0.000 0.459 76 K N 0.702 121.202 120.400 0.166 0.000 2.480 76 K HA 0.726 5.045 4.320 -0.002 0.000 0.258 76 K C -3.325 173.322 176.600 0.078 0.000 0.990 76 K CA -2.382 53.957 56.287 0.087 0.000 0.857 76 K CB 1.930 34.454 32.500 0.040 0.000 1.384 76 K HN 0.111 nan 8.250 nan 0.000 0.446 77 P HA 0.047 nan 4.420 nan 0.000 0.264 77 P C 0.372 177.693 177.300 0.035 0.000 1.193 77 P CA 1.251 64.368 63.100 0.028 0.000 0.763 77 P CB 0.690 32.396 31.700 0.010 0.000 0.810 78 G N 1.998 110.822 108.800 0.039 0.000 2.218 78 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.216 78 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.216 78 G C -0.051 174.883 174.900 0.056 0.000 0.994 78 G CA -0.444 44.681 45.100 0.042 0.000 0.637 78 G HN 0.483 nan 8.290 nan 0.000 0.505 79 D N 0.871 121.317 120.400 0.078 0.000 2.382 79 D HA 0.450 5.089 4.640 -0.002 0.000 0.245 79 D C 0.855 177.214 176.300 0.098 0.000 1.120 79 D CA 0.162 54.227 54.000 0.108 0.000 0.890 79 D CB 0.583 41.500 40.800 0.196 0.000 1.201 79 D HN 0.317 nan 8.370 nan 0.000 0.433 80 R N 0.865 121.423 120.500 0.096 0.000 2.229 80 R HA 0.462 4.801 4.340 -0.002 0.000 0.328 80 R C -0.423 175.938 176.300 0.101 0.000 1.009 80 R CA -0.693 55.457 56.100 0.084 0.000 0.864 80 R CB 1.070 31.412 30.300 0.069 0.000 1.085 80 R HN 0.273 nan 8.270 nan 0.000 0.453 81 V N 0.746 120.709 119.914 0.082 0.000 3.040 81 V HA 0.624 4.743 4.120 -0.002 0.000 0.312 81 V C -0.241 175.894 176.094 0.068 0.000 1.115 81 V CA -1.116 61.228 62.300 0.074 0.000 0.998 81 V CB 2.172 33.992 31.823 -0.005 0.000 1.042 81 V HN 0.581 nan 8.190 nan 0.000 0.433 82 I N 2.377 122.987 120.570 0.065 0.000 2.321 82 I HA 0.473 4.642 4.170 -0.002 0.000 0.291 82 I C -0.581 175.577 176.117 0.069 0.000 0.998 82 I CA -0.802 60.536 61.300 0.064 0.000 1.227 82 I CB 1.845 39.878 38.000 0.054 0.000 1.368 82 I HN 0.467 nan 8.210 nan 0.000 0.466 83 V N 8.571 128.542 119.914 0.096 0.000 2.333 83 V HA 0.293 4.411 4.120 -0.002 0.000 0.274 83 V C -1.988 174.184 176.094 0.130 0.000 1.028 83 V CA -1.724 60.659 62.300 0.138 0.000 0.851 83 V CB 0.891 32.852 31.823 0.230 0.000 1.000 83 V HN 0.585 nan 8.190 nan 0.000 0.456 84 P HA 0.092 nan 4.420 nan 0.000 0.275 84 P C 1.127 178.508 177.300 0.135 0.000 1.227 84 P CA -0.254 62.901 63.100 0.091 0.000 0.781 84 P CB 1.136 32.881 31.700 0.075 0.000 0.906 85 C N 1.014 120.370 119.300 0.094 0.000 2.419 85 C HA -0.001 4.458 4.460 -0.002 0.000 0.283 85 C C 0.956 176.014 174.990 0.113 0.000 1.373 85 C CA 0.520 59.621 59.018 0.138 0.000 1.781 85 C CB -1.864 25.867 27.740 -0.016 0.000 1.886 85 C HN 0.512 nan 8.230 nan 0.000 0.520 86 T N 2.230 116.793 114.554 0.015 0.000 2.756 86 T HA 0.489 4.838 4.350 -0.002 0.000 0.290 86 T C 0.153 174.840 174.700 -0.021 0.000 0.985 86 T CA 0.326 62.416 62.100 -0.017 0.000 0.955 86 T CB 1.017 69.833 68.868 -0.086 0.000 0.930 86 T HN 0.609 nan 8.240 nan 0.000 0.451 87 T N 1.844 116.345 114.554 -0.087 0.000 3.327 87 T HA 0.451 4.800 4.350 -0.002 0.000 0.373 87 T C -2.888 171.726 174.700 -0.144 0.000 1.589 87 T CA -2.158 59.898 62.100 -0.073 0.000 1.497 87 T CB 0.377 69.166 68.868 -0.132 0.000 1.032 87 T HN 0.152 nan 8.240 nan 0.000 0.640 88 P HA 0.206 nan 4.420 nan 0.000 0.270 88 P C -0.411 176.602 177.300 -0.478 0.000 1.227 88 P CA -0.209 62.593 63.100 -0.497 0.000 0.788 88 P CB 0.479 31.578 31.700 -1.002 0.000 0.926 89 D N 0.954 121.124 120.400 -0.383 0.000 2.428 89 D HA 0.067 4.705 4.640 -0.002 0.000 0.221 89 D C 0.463 176.603 176.300 -0.267 0.000 1.123 89 D CA -0.041 53.839 54.000 -0.199 0.000 0.869 89 D CB 0.171 40.911 40.800 -0.101 0.000 1.032 89 D HN 0.423 nan 8.370 nan 0.000 0.506 90 W N 1.467 122.753 121.300 -0.023 0.000 2.525 90 W HA -0.043 4.616 4.660 -0.001 0.000 0.259 90 W C 1.170 177.675 176.519 -0.024 0.000 1.253 90 W CA -0.133 57.199 57.345 -0.022 0.000 1.262 90 W CB 0.086 29.529 29.460 -0.028 0.000 1.122 90 W HN -0.031 nan 8.180 nan 0.000 0.607 91 R N 1.462 122.029 120.500 0.110 0.000 3.570 91 R HA 0.209 4.548 4.340 -0.002 0.000 0.233 91 R C -0.135 176.178 176.300 0.023 0.000 1.492 91 R CA -0.003 56.132 56.100 0.060 0.000 1.504 91 R CB -0.123 30.191 30.300 0.023 0.000 1.314 91 R HN -0.103 nan 8.270 nan 0.000 0.687 92 S N -0.730 114.985 115.700 0.024 0.000 2.570 92 S HA 0.302 4.771 4.470 -0.002 0.000 0.270 92 S C 0.657 175.273 174.600 0.026 0.000 1.149 92 S CA -0.993 57.211 58.200 0.007 0.000 0.837 92 S CB 1.202 64.387 63.200 -0.024 0.000 1.124 92 S HN 0.296 nan 8.310 nan 0.000 0.465 93 L N 0.660 121.898 121.223 0.025 0.000 2.201 93 L HA -0.018 4.321 4.340 -0.002 0.000 0.212 93 L C 2.313 179.217 176.870 0.057 0.000 1.105 93 L CA 1.284 56.147 54.840 0.038 0.000 0.775 93 L CB -0.633 41.444 42.059 0.030 0.000 0.913 93 L HN 0.732 nan 8.230 nan 0.000 0.440 94 E N -0.169 120.065 120.200 0.056 0.000 2.106 94 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 94 E C 2.249 178.915 176.600 0.109 0.000 0.984 94 E CA 0.880 57.340 56.400 0.101 0.000 0.806 94 E CB -0.181 29.578 29.700 0.099 0.000 0.750 94 E HN 0.173 nan 8.360 nan 0.000 0.458 95 V N 0.919 120.864 119.914 0.050 0.000 2.427 95 V HA -0.262 3.857 4.120 -0.002 0.000 0.248 95 V C 2.086 178.235 176.094 0.092 0.000 1.051 95 V CA 1.735 64.068 62.300 0.055 0.000 1.048 95 V CB -0.429 31.429 31.823 0.059 0.000 0.666 95 V HN 0.295 nan 8.190 nan 0.000 0.456 96 Q N -0.133 119.717 119.800 0.083 0.000 2.226 96 Q HA -0.113 4.226 4.340 -0.002 0.000 0.204 96 Q C 2.183 178.227 176.000 0.072 0.000 0.975 96 Q CA 1.579 57.426 55.803 0.074 0.000 0.866 96 Q CB -0.295 28.480 28.738 0.061 0.000 0.915 96 Q HN 0.664 nan 8.270 nan 0.000 0.440 97 A N -0.110 122.769 122.820 0.098 0.000 2.208 97 A HA 0.284 4.603 4.320 -0.002 0.000 0.209 97 A C 1.432 179.079 177.584 0.105 0.000 1.161 97 A CA 0.829 52.944 52.037 0.131 0.000 0.782 97 A CB -0.051 19.064 19.000 0.190 0.000 0.816 97 A HN 0.447 nan 8.150 nan 0.000 0.477 98 G N -2.358 106.456 108.800 0.023 0.000 2.134 98 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.209 98 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.209 98 G C -0.153 174.471 174.900 -0.459 0.000 0.993 98 G CA 0.039 45.027 45.100 -0.186 0.000 0.669 98 G HN 0.413 nan 8.290 nan 0.000 0.519 99 F N 1.294 121.276 119.950 0.053 0.000 2.550 99 F HA 0.354 4.880 4.527 -0.001 0.000 0.348 99 F C 1.572 177.335 175.800 -0.062 0.000 1.219 99 F CA -0.320 57.705 58.000 0.042 0.000 1.203 99 F CB 0.935 40.026 39.000 0.152 0.000 1.436 99 F HN 0.240 nan 8.300 nan 0.000 0.541 100 Q N -0.277 119.490 119.800 -0.056 0.000 2.152 100 Q HA -0.273 4.066 4.340 -0.002 0.000 0.206 100 Q C 1.211 177.031 176.000 -0.300 0.000 0.985 100 Q CA 1.879 57.511 55.803 -0.285 0.000 0.863 100 Q CB -0.304 28.184 28.738 -0.417 0.000 0.904 100 Q HN 0.513 nan 8.270 nan 0.000 0.422 101 Q N 0.255 119.887 119.800 -0.280 0.000 2.368 101 Q HA -0.124 4.214 4.340 -0.002 0.000 0.210 101 Q C 0.197 175.859 176.000 -0.563 0.000 0.982 101 Q CA 1.488 57.022 55.803 -0.448 0.000 0.884 101 Q CB 0.029 28.434 28.738 -0.554 0.000 0.933 101 Q HN 0.731 nan 8.270 nan 0.000 0.460 102 H N -1.298 117.777 119.070 0.009 0.000 2.505 102 H HA 0.246 4.801 4.556 -0.002 0.000 0.260 102 H C -0.517 174.796 175.328 -0.026 0.000 1.168 102 H CA -0.352 55.697 56.048 0.001 0.000 0.945 102 H CB 0.454 30.218 29.762 0.003 0.000 1.800 102 H HN 0.039 nan 8.280 nan 0.000 0.586 103 S N 1.187 116.867 115.700 -0.034 0.000 2.481 103 S HA -0.014 4.455 4.470 -0.002 0.000 0.282 103 S C 0.649 175.230 174.600 -0.031 0.000 1.243 103 S CA -0.636 57.524 58.200 -0.066 0.000 1.078 103 S CB 0.117 63.203 63.200 -0.191 0.000 0.916 103 S HN 0.597 nan 8.310 nan 0.000 0.495 104 N N 1.229 119.918 118.700 -0.018 0.000 2.776 104 N HA -0.119 4.620 4.740 -0.002 0.000 0.250 104 N C 0.227 175.717 175.510 -0.033 0.000 1.112 104 N CA 1.480 54.511 53.050 -0.031 0.000 0.733 104 N CB -1.575 36.881 38.487 -0.051 0.000 1.097 104 N HN 1.560 nan 8.380 nan 0.000 0.558 105 G N -0.542 108.261 108.800 0.004 0.000 2.321 105 G HA2 0.154 4.112 3.960 -0.002 0.000 0.339 105 G HA3 0.154 4.112 3.960 -0.002 0.000 0.339 105 G C -0.528 174.417 174.900 0.076 0.000 1.518 105 G CA -0.347 44.756 45.100 0.005 0.000 0.994 105 G HN 0.235 nan 8.290 nan 0.000 0.668 106 M N 2.348 121.974 119.600 0.043 0.000 2.427 106 M HA 0.404 4.883 4.480 -0.002 0.000 0.345 106 M C 1.226 177.652 176.300 0.209 0.000 1.653 106 M CA 0.580 55.926 55.300 0.078 0.000 1.138 106 M CB -0.627 31.955 32.600 -0.029 0.000 1.995 106 M HN 1.068 nan 8.290 nan 0.000 0.459 107 L N 3.043 124.520 121.223 0.423 0.000 5.044 107 L HA -0.311 4.028 4.340 -0.002 0.000 0.412 107 L C 1.365 178.375 176.870 0.234 0.000 0.971 107 L CA 0.529 55.547 54.840 0.298 0.000 1.411 107 L CB -2.293 39.932 42.059 0.278 0.000 1.884 107 L HN 0.881 nan 8.230 nan 0.000 0.631 108 A N 0.400 123.345 122.820 0.208 0.000 2.125 108 A HA 0.084 4.403 4.320 -0.002 0.000 0.219 108 A C 2.139 179.815 177.584 0.152 0.000 1.156 108 A CA 1.951 54.141 52.037 0.254 0.000 0.671 108 A CB -0.558 18.512 19.000 0.115 0.000 0.794 108 A HN 0.620 nan 8.150 nan 0.000 0.459 109 G N -1.607 107.208 108.800 0.025 0.000 2.448 109 G HA2 -0.117 3.841 3.960 -0.002 0.000 0.219 109 G HA3 -0.117 3.841 3.960 -0.002 0.000 0.219 109 G C 0.452 175.318 174.900 -0.056 0.000 1.127 109 G CA 0.655 45.705 45.100 -0.085 0.000 0.766 109 G HN 0.619 nan 8.290 nan 0.000 0.552 110 W N 1.964 123.126 121.300 -0.229 0.000 2.308 110 W HA 0.591 5.250 4.660 -0.002 0.000 0.311 110 W C 0.759 176.985 176.519 -0.489 0.000 1.088 110 W CA -1.718 55.434 57.345 -0.323 0.000 1.309 110 W CB 0.823 30.102 29.460 -0.300 0.000 1.229 110 W HN -0.071 nan 8.180 nan 0.000 0.427 111 K N 4.217 124.146 120.400 -0.785 0.000 2.240 111 K HA 0.094 4.413 4.320 -0.002 0.000 0.202 111 K C 0.215 176.173 176.600 -1.070 0.000 1.053 111 K CA -0.036 55.500 56.287 -1.252 0.000 0.973 111 K CB -0.179 31.817 32.500 -0.839 0.000 0.924 111 K HN 0.039 nan 8.250 nan 0.000 0.477 112 F N 3.432 123.054 119.950 -0.546 0.000 2.612 112 F HA -0.143 4.383 4.527 -0.002 0.000 0.389 112 F C 1.226 176.775 175.800 -0.418 0.000 1.055 112 F CA 0.662 58.451 58.000 -0.352 0.000 1.232 112 F CB -0.313 38.608 39.000 -0.131 0.000 1.044 112 F HN 0.326 nan 8.300 nan 0.000 0.560 113 S N 0.295 115.914 115.700 -0.135 0.000 3.358 113 S HA -0.374 4.095 4.470 -0.002 0.000 0.309 113 S C 1.101 175.477 174.600 -0.374 0.000 1.247 113 S CA 1.230 59.337 58.200 -0.154 0.000 0.961 113 S CB -1.909 61.307 63.200 0.026 0.000 1.074 113 S HN 0.785 nan 8.310 nan 0.000 0.625 114 N N 1.314 119.538 118.700 -0.795 0.000 2.591 114 N HA 0.302 5.041 4.740 -0.002 0.000 0.200 114 N C 0.800 176.046 175.510 -0.440 0.000 1.040 114 N CA 1.117 53.582 53.050 -0.974 0.000 0.911 114 N CB 0.033 37.461 38.487 -1.766 0.000 1.259 114 N HN 0.902 nan 8.380 nan 0.000 0.438 115 F N -1.666 118.076 119.950 -0.347 0.000 3.083 115 F HA 0.533 5.059 4.527 -0.002 0.000 0.355 115 F C -0.354 175.350 175.800 -0.159 0.000 1.194 115 F CA -0.827 57.046 58.000 -0.212 0.000 1.027 115 F CB -0.453 38.431 39.000 -0.194 0.000 1.386 115 F HN -0.170 nan 8.300 nan 0.000 0.513 116 K N 1.182 121.452 120.400 -0.217 0.000 2.426 116 K HA 0.294 4.613 4.320 -0.002 0.000 0.251 116 K C -1.011 175.577 176.600 -0.021 0.000 0.941 116 K CA -0.691 55.552 56.287 -0.074 0.000 0.808 116 K CB 1.583 33.982 32.500 -0.168 0.000 1.265 116 K HN -0.096 nan 8.250 nan 0.000 0.432 117 D N 1.865 122.301 120.400 0.059 0.000 2.493 117 D HA 0.039 4.678 4.640 -0.002 0.000 0.240 117 D C 0.421 176.792 176.300 0.117 0.000 1.142 117 D CA 0.620 54.666 54.000 0.077 0.000 0.872 117 D CB 1.126 41.994 40.800 0.113 0.000 1.173 117 D HN 0.701 nan 8.370 nan 0.000 0.467 118 G N 0.262 109.048 108.800 -0.023 0.000 2.494 118 G HA2 0.262 4.221 3.960 -0.002 0.000 0.270 118 G HA3 0.262 4.221 3.960 -0.002 0.000 0.270 118 G C 1.192 175.807 174.900 -0.475 0.000 1.423 118 G CA -0.111 44.845 45.100 -0.240 0.000 1.055 118 G HN 0.374 nan 8.290 nan 0.000 0.536 119 V N -3.127 116.266 119.914 -0.869 0.000 3.461 119 V HA 0.278 4.397 4.120 -0.002 0.000 0.267 119 V C 0.675 176.649 176.094 -0.200 0.000 1.186 119 V CA 0.359 62.091 62.300 -0.947 0.000 1.154 119 V CB -0.803 30.274 31.823 -1.242 0.000 0.802 119 V HN 0.276 nan 8.190 nan 0.000 0.474 120 F N 3.017 122.872 119.950 -0.158 0.000 2.666 120 F HA 0.775 5.300 4.527 -0.002 0.000 0.362 120 F C 1.040 176.928 175.800 0.146 0.000 1.190 120 F CA -0.628 57.331 58.000 -0.068 0.000 1.328 120 F CB -0.410 38.532 39.000 -0.097 0.000 1.682 120 F HN 0.332 nan 8.300 nan 0.000 0.623 121 G N -0.312 108.789 108.800 0.502 0.000 2.682 121 G HA2 0.283 4.242 3.960 -0.002 0.000 0.290 121 G HA3 0.283 4.242 3.960 -0.002 0.000 0.290 121 G C 0.326 175.541 174.900 0.526 0.000 1.425 121 G CA -0.605 44.845 45.100 0.583 0.000 0.807 121 G HN 0.166 nan 8.290 nan 0.000 0.482 122 E N -1.157 119.159 120.200 0.192 0.000 2.204 122 E HA -0.020 4.329 4.350 -0.002 0.000 0.195 122 E C -0.443 175.890 176.600 -0.445 0.000 0.990 122 E CA 1.301 57.541 56.400 -0.267 0.000 0.821 122 E CB 0.010 29.420 29.700 -0.483 0.000 0.750 122 E HN 0.409 nan 8.360 nan 0.000 0.477 123 Y N -1.391 119.037 120.300 0.214 0.000 2.609 123 Y HA 0.363 4.911 4.550 -0.002 0.000 0.336 123 Y C -0.624 175.435 175.900 0.265 0.000 1.129 123 Y CA -1.653 56.529 58.100 0.136 0.000 1.040 123 Y CB 1.327 39.821 38.460 0.057 0.000 1.310 123 Y HN -0.118 nan 8.280 nan 0.000 0.460 124 F N -1.413 118.706 119.950 0.281 0.000 2.685 124 F HA 0.700 5.226 4.527 -0.002 0.000 0.315 124 F C -1.423 174.532 175.800 0.260 0.000 1.126 124 F CA -1.269 56.861 58.000 0.218 0.000 0.950 124 F CB 1.717 40.761 39.000 0.073 0.000 1.360 124 F HN 0.552 nan 8.300 nan 0.000 0.469 125 H N 0.546 119.886 119.070 0.450 0.000 2.476 125 H HA 0.765 5.320 4.556 -0.002 0.000 0.328 125 H C -1.795 173.789 175.328 0.427 0.000 1.073 125 H CA -0.793 55.437 56.048 0.304 0.000 1.229 125 H CB 1.717 31.609 29.762 0.216 0.000 1.432 125 H HN 0.676 nan 8.280 nan 0.000 0.477 126 V N 6.562 126.459 119.914 -0.028 0.000 2.384 126 V HA 0.155 4.274 4.120 -0.002 0.000 0.287 126 V C -0.261 175.742 176.094 -0.152 0.000 1.020 126 V CA -1.116 61.238 62.300 0.090 0.000 0.850 126 V CB 1.205 33.105 31.823 0.129 0.000 0.987 126 V HN 0.931 nan 8.190 nan 0.000 0.436 127 N N 3.341 122.060 118.700 0.032 0.000 2.514 127 N HA 0.098 4.837 4.740 -0.002 0.000 0.277 127 N C -0.092 175.464 175.510 0.077 0.000 1.126 127 N CA -0.231 52.874 53.050 0.090 0.000 0.978 127 N CB 1.184 39.763 38.487 0.152 0.000 1.106 127 N HN 0.695 nan 8.380 nan 0.000 0.461 128 D N 0.598 121.060 120.400 0.104 0.000 3.082 128 D HA -0.192 4.447 4.640 -0.002 0.000 0.234 128 D C 1.022 177.381 176.300 0.098 0.000 1.159 128 D CA 0.726 54.804 54.000 0.130 0.000 0.875 128 D CB -0.768 40.122 40.800 0.150 0.000 0.946 128 D HN 0.735 nan 8.370 nan 0.000 0.411 129 A N 2.381 125.236 122.820 0.059 0.000 1.892 129 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 129 A C 1.885 179.485 177.584 0.028 0.000 1.188 129 A CA 2.037 54.053 52.037 -0.035 0.000 0.631 129 A CB -0.153 18.816 19.000 -0.053 0.000 0.822 129 A HN 0.480 nan 8.150 nan 0.000 0.447 130 D N -1.107 119.417 120.400 0.206 0.000 2.263 130 D HA -0.083 4.556 4.640 -0.002 0.000 0.208 130 D C 1.708 178.114 176.300 0.177 0.000 0.971 130 D CA 0.979 55.164 54.000 0.307 0.000 0.867 130 D CB -0.091 40.841 40.800 0.220 0.000 0.929 130 D HN 0.330 nan 8.370 nan 0.000 0.492 131 M N -0.645 119.003 119.600 0.081 0.000 2.461 131 M HA 0.103 4.582 4.480 -0.002 0.000 0.255 131 M C 0.414 176.745 176.300 0.051 0.000 1.137 131 M CA 0.429 55.701 55.300 -0.048 0.000 1.086 131 M CB 0.262 32.769 32.600 -0.154 0.000 1.356 131 M HN -0.123 nan 8.290 nan 0.000 0.487 132 N N 0.413 119.177 118.700 0.107 0.000 2.291 132 N HA 0.383 5.122 4.740 -0.002 0.000 0.244 132 N C -0.481 175.043 175.510 0.024 0.000 1.216 132 N CA 0.155 53.280 53.050 0.126 0.000 0.879 132 N CB 1.777 40.362 38.487 0.164 0.000 1.167 132 N HN 0.244 nan 8.380 nan 0.000 0.515 133 L N -0.043 121.137 121.223 -0.071 0.000 2.350 133 L HA 0.874 5.213 4.340 -0.002 0.000 0.260 133 L C -0.750 176.126 176.870 0.011 0.000 1.015 133 L CA -1.039 53.678 54.840 -0.205 0.000 0.821 133 L CB 2.236 43.841 42.059 -0.757 0.000 1.370 133 L HN -0.121 nan 8.230 nan 0.000 0.416 134 A N 1.608 124.467 122.820 0.064 0.000 2.486 134 A HA 0.682 5.001 4.320 -0.002 0.000 0.300 134 A C -0.976 176.738 177.584 0.216 0.000 1.048 134 A CA -0.535 51.624 52.037 0.204 0.000 0.696 134 A CB 1.396 20.468 19.000 0.119 0.000 1.278 134 A HN 0.436 nan 8.150 nan 0.000 0.405 135 I N 1.947 122.671 120.570 0.255 0.000 2.588 135 I HA 0.092 4.261 4.170 -0.002 0.000 0.283 135 I C 0.101 176.281 176.117 0.105 0.000 1.119 135 I CA -0.092 61.322 61.300 0.190 0.000 1.419 135 I CB 0.885 38.966 38.000 0.136 0.000 1.394 135 I HN 0.659 nan 8.210 nan 0.000 0.562 136 L N 9.660 130.936 121.223 0.088 0.000 2.290 136 L HA 0.456 4.795 4.340 -0.002 0.000 0.284 136 L C -2.256 174.639 176.870 0.041 0.000 1.078 136 L CA -1.247 53.628 54.840 0.058 0.000 0.815 136 L CB 0.614 42.708 42.059 0.058 0.000 1.162 136 L HN 0.338 nan 8.230 nan 0.000 0.435 137 P HA 0.053 nan 4.420 nan 0.000 0.266 137 P C 0.187 177.495 177.300 0.013 0.000 1.195 137 P CA -0.109 62.996 63.100 0.008 0.000 0.768 137 P CB 0.606 32.299 31.700 -0.011 0.000 0.838 138 K N 2.508 122.915 120.400 0.011 0.000 2.034 138 K HA -0.220 4.098 4.320 -0.002 0.000 0.214 138 K C 0.639 177.247 176.600 0.013 0.000 1.051 138 K CA 1.845 58.140 56.287 0.014 0.000 0.931 138 K CB -0.162 32.344 32.500 0.010 0.000 0.715 138 K HN 0.469 nan 8.250 nan 0.000 0.446 139 D N 0.220 120.624 120.400 0.006 0.000 2.340 139 D HA -0.043 4.596 4.640 -0.002 0.000 0.220 139 D C 0.518 176.823 176.300 0.008 0.000 1.039 139 D CA 0.204 54.208 54.000 0.007 0.000 0.866 139 D CB 0.116 40.917 40.800 0.002 0.000 0.913 139 D HN 0.317 nan 8.370 nan 0.000 0.523 140 M N 2.204 121.809 119.600 0.008 0.000 2.184 140 M HA 0.193 4.672 4.480 -0.002 0.000 0.351 140 M C -2.471 173.840 176.300 0.017 0.000 1.395 140 M CA -1.349 53.957 55.300 0.010 0.000 1.117 140 M CB 1.031 33.635 32.600 0.007 0.000 1.708 140 M HN -0.359 nan 8.290 nan 0.000 0.468 141 P HA 0.041 nan 4.420 nan 0.000 0.267 141 P C 0.399 177.711 177.300 0.020 0.000 1.209 141 P CA -0.038 63.074 63.100 0.020 0.000 0.763 141 P CB 0.552 32.263 31.700 0.018 0.000 0.816 142 L N 2.301 123.539 121.223 0.025 0.000 2.021 142 L HA -0.299 4.039 4.340 -0.002 0.000 0.215 142 L C 1.971 178.849 176.870 0.014 0.000 1.074 142 L CA 1.852 56.707 54.840 0.025 0.000 0.760 142 L CB -0.760 41.319 42.059 0.033 0.000 0.889 142 L HN 0.401 nan 8.230 nan 0.000 0.433 143 E N 0.121 120.323 120.200 0.003 0.000 2.049 143 E HA -0.216 4.132 4.350 -0.002 0.000 0.198 143 E C 1.932 178.531 176.600 -0.002 0.000 1.007 143 E CA 1.495 57.889 56.400 -0.009 0.000 0.809 143 E CB -0.401 29.287 29.700 -0.020 0.000 0.749 143 E HN 0.412 nan 8.360 nan 0.000 0.450 144 N N 0.639 119.342 118.700 0.006 0.000 2.069 144 N HA -0.138 4.600 4.740 -0.002 0.000 0.191 144 N C 1.720 177.232 175.510 0.004 0.000 1.031 144 N CA 1.606 54.662 53.050 0.010 0.000 0.852 144 N CB -0.671 37.827 38.487 0.019 0.000 1.018 144 N HN 0.262 nan 8.380 nan 0.000 0.423 145 A N 0.689 123.514 122.820 0.008 0.000 1.940 145 A HA -0.102 4.217 4.320 -0.002 0.000 0.219 145 A C 2.396 179.983 177.584 0.004 0.000 1.176 145 A CA 1.385 53.426 52.037 0.008 0.000 0.631 145 A CB -0.787 18.224 19.000 0.019 0.000 0.814 145 A HN 0.132 nan 8.150 nan 0.000 0.446 146 V N -0.009 119.908 119.914 0.005 0.000 2.594 146 V HA -0.254 3.865 4.120 -0.002 0.000 0.253 146 V C 2.417 178.503 176.094 -0.012 0.000 1.069 146 V CA 1.690 63.991 62.300 0.001 0.000 1.082 146 V CB -0.731 31.093 31.823 0.001 0.000 0.680 146 V HN 0.516 nan 8.190 nan 0.000 0.469 147 M N -0.894 118.694 119.600 -0.020 0.000 2.476 147 M HA 0.027 4.506 4.480 -0.002 0.000 0.262 147 M C 1.993 178.253 176.300 -0.066 0.000 1.079 147 M CA 1.437 56.715 55.300 -0.037 0.000 1.104 147 M CB -0.813 31.770 32.600 -0.029 0.000 1.409 147 M HN 0.346 nan 8.290 nan 0.000 0.467 148 I N 0.069 120.604 120.570 -0.058 0.000 2.406 148 I HA -0.213 3.956 4.170 -0.002 0.000 0.249 148 I C 2.421 178.500 176.117 -0.064 0.000 1.122 148 I CA 1.575 62.826 61.300 -0.081 0.000 1.431 148 I CB -0.765 37.204 38.000 -0.051 0.000 1.087 148 I HN 0.336 nan 8.210 nan 0.000 0.424 149 T N -2.259 112.278 114.554 -0.028 0.000 2.822 149 T HA -0.243 4.106 4.350 -0.002 0.000 0.270 149 T C 1.344 176.030 174.700 -0.023 0.000 1.064 149 T CA 2.100 64.196 62.100 -0.006 0.000 1.131 149 T CB -0.037 68.844 68.868 0.021 0.000 0.858 149 T HN 0.365 nan 8.240 nan 0.000 0.483 150 D N -1.045 119.329 120.400 -0.042 0.000 2.548 150 D HA 0.181 4.820 4.640 -0.002 0.000 0.223 150 D C 1.906 178.157 176.300 -0.082 0.000 1.346 150 D CA 0.015 53.978 54.000 -0.061 0.000 1.318 150 D CB -0.307 40.490 40.800 -0.004 0.000 1.669 150 D HN 0.056 nan 8.370 nan 0.000 0.416 151 M N 0.688 120.245 119.600 -0.071 0.000 2.065 151 M HA -0.102 4.376 4.480 -0.002 0.000 0.259 151 M C 2.432 178.654 176.300 -0.130 0.000 1.069 151 M CA 1.452 56.705 55.300 -0.079 0.000 1.110 151 M CB -1.199 31.364 32.600 -0.063 0.000 1.328 151 M HN 0.249 nan 8.290 nan 0.000 0.405 152 M N -0.605 118.875 119.600 -0.199 0.000 2.086 152 M HA -0.208 4.271 4.480 -0.002 0.000 0.261 152 M C 2.289 178.372 176.300 -0.361 0.000 1.067 152 M CA 2.161 57.225 55.300 -0.394 0.000 1.116 152 M CB -0.314 32.014 32.600 -0.454 0.000 1.348 152 M HN 0.363 nan 8.290 nan 0.000 0.407 153 T N -0.603 113.828 114.554 -0.205 0.000 2.833 153 T HA -0.118 4.231 4.350 -0.002 0.000 0.269 153 T C 1.434 176.121 174.700 -0.021 0.000 1.054 153 T CA 2.061 64.098 62.100 -0.105 0.000 1.135 153 T CB -0.238 68.574 68.868 -0.094 0.000 0.869 153 T HN 0.531 nan 8.240 nan 0.000 0.466 154 T N 0.162 114.694 114.554 -0.037 0.000 2.809 154 T HA 0.132 4.481 4.350 -0.002 0.000 0.260 154 T C 2.063 176.818 174.700 0.093 0.000 1.039 154 T CA 1.070 63.181 62.100 0.018 0.000 1.141 154 T CB -0.868 67.975 68.868 -0.041 0.000 0.869 154 T HN 0.492 nan 8.240 nan 0.000 0.437 155 G N 1.014 109.854 108.800 0.067 0.000 2.421 155 G HA2 -0.159 3.799 3.960 -0.002 0.000 0.216 155 G HA3 -0.159 3.799 3.960 -0.002 0.000 0.216 155 G C 1.255 176.325 174.900 0.283 0.000 1.171 155 G CA 0.441 45.621 45.100 0.134 0.000 0.775 155 G HN 0.356 nan 8.290 nan 0.000 0.543 156 F N 0.636 120.593 119.950 0.011 0.000 2.171 156 F HA 0.021 4.547 4.527 -0.002 0.000 0.300 156 F C 2.363 178.205 175.800 0.071 0.000 1.090 156 F CA 0.817 58.832 58.000 0.024 0.000 1.293 156 F CB -1.095 37.919 39.000 0.023 0.000 1.013 156 F HN 0.258 nan 8.300 nan 0.000 0.486 157 H N -0.212 118.965 119.070 0.179 0.000 2.421 157 H HA -0.052 4.503 4.556 -0.002 0.000 0.298 157 H C 2.415 177.784 175.328 0.068 0.000 1.087 157 H CA 1.447 57.552 56.048 0.095 0.000 1.330 157 H CB -0.651 29.145 29.762 0.058 0.000 1.388 157 H HN 0.211 nan 8.280 nan 0.000 0.526 158 G N -0.457 108.371 108.800 0.046 0.000 2.422 158 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 158 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 158 G C 1.882 176.757 174.900 -0.042 0.000 1.146 158 G CA 0.804 45.887 45.100 -0.027 0.000 0.769 158 G HN 0.575 nan 8.290 nan 0.000 0.547 159 A N 0.662 123.472 122.820 -0.017 0.000 1.968 159 A HA 0.104 4.423 4.320 -0.002 0.000 0.217 159 A C 2.135 179.682 177.584 -0.061 0.000 1.169 159 A CA 1.693 53.698 52.037 -0.053 0.000 0.638 159 A CB -0.216 18.720 19.000 -0.106 0.000 0.812 159 A HN 0.449 nan 8.150 nan 0.000 0.446 160 E N -0.059 120.112 120.200 -0.049 0.000 2.072 160 E HA -0.065 4.284 4.350 -0.002 0.000 0.190 160 E C 1.802 178.362 176.600 -0.066 0.000 0.982 160 E CA 0.921 57.300 56.400 -0.036 0.000 0.803 160 E CB -0.250 29.474 29.700 0.040 0.000 0.755 160 E HN 0.577 nan 8.360 nan 0.000 0.453 161 L N 0.596 121.732 121.223 -0.146 0.000 2.201 161 L HA -0.108 4.231 4.340 -0.002 0.000 0.212 161 L C 2.372 179.209 176.870 -0.054 0.000 1.105 161 L CA 0.614 55.378 54.840 -0.125 0.000 0.775 161 L CB -0.289 41.646 42.059 -0.208 0.000 0.913 161 L HN 0.147 nan 8.230 nan 0.000 0.440 162 A N -1.055 121.736 122.820 -0.048 0.000 2.168 162 A HA -0.164 4.155 4.320 -0.002 0.000 0.215 162 A C 0.826 178.403 177.584 -0.013 0.000 1.152 162 A CA 0.696 52.721 52.037 -0.022 0.000 0.716 162 A CB -0.310 18.678 19.000 -0.021 0.000 0.794 162 A HN 0.497 nan 8.150 nan 0.000 0.465 163 D N -0.793 119.596 120.400 -0.018 0.000 2.803 163 D HA -0.154 4.485 4.640 -0.002 0.000 0.233 163 D C -0.349 175.944 176.300 -0.013 0.000 1.182 163 D CA 0.489 54.482 54.000 -0.011 0.000 0.726 163 D CB -1.690 39.110 40.800 0.000 0.000 0.987 163 D HN 0.519 nan 8.370 nan 0.000 0.412 164 I N 0.973 121.530 120.570 -0.022 0.000 2.634 164 I HA 0.068 4.237 4.170 -0.002 0.000 0.284 164 I C 1.389 177.493 176.117 -0.022 0.000 1.124 164 I CA 0.083 61.369 61.300 -0.023 0.000 1.417 164 I CB 0.731 38.710 38.000 -0.035 0.000 1.396 164 I HN 0.165 nan 8.210 nan 0.000 0.571 165 Q N 4.873 124.662 119.800 -0.018 0.000 2.297 165 Q HA 0.515 4.854 4.340 -0.002 0.000 0.269 165 Q C -0.867 175.122 176.000 -0.019 0.000 1.051 165 Q CA -1.055 54.738 55.803 -0.017 0.000 0.869 165 Q CB 2.032 30.763 28.738 -0.013 0.000 1.346 165 Q HN 0.497 nan 8.270 nan 0.000 0.457 166 M N 1.388 120.977 119.600 -0.018 0.000 2.435 166 M HA 0.108 4.587 4.480 -0.002 0.000 0.338 166 M C 0.605 176.896 176.300 -0.014 0.000 1.628 166 M CA 0.901 56.191 55.300 -0.018 0.000 1.215 166 M CB -0.646 31.944 32.600 -0.017 0.000 1.905 166 M HN 1.115 nan 8.290 nan 0.000 0.457 167 G N 2.290 111.082 108.800 -0.014 0.000 2.179 167 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.220 167 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.220 167 G C 0.163 175.059 174.900 -0.007 0.000 0.990 167 G CA -0.142 44.952 45.100 -0.010 0.000 0.646 167 G HN 0.593 nan 8.290 nan 0.000 0.517 168 S N 0.847 116.541 115.700 -0.009 0.000 2.568 168 S HA 0.517 4.985 4.470 -0.002 0.000 0.282 168 S C 0.821 175.419 174.600 -0.002 0.000 1.338 168 S CA 0.454 58.651 58.200 -0.005 0.000 1.045 168 S CB 1.184 64.380 63.200 -0.007 0.000 0.873 168 S HN 1.388 nan 8.310 nan 0.000 0.516 169 S N 1.308 117.009 115.700 0.003 0.000 2.508 169 S HA 0.691 5.160 4.470 -0.002 0.000 0.284 169 S C -0.527 174.079 174.600 0.009 0.000 1.192 169 S CA -0.762 57.442 58.200 0.007 0.000 1.070 169 S CB 0.857 64.063 63.200 0.010 0.000 1.004 169 S HN 0.403 nan 8.310 nan 0.000 0.493 170 V N 2.468 122.388 119.914 0.011 0.000 2.789 170 V HA 0.588 4.707 4.120 -0.002 0.000 0.311 170 V C -0.681 175.426 176.094 0.021 0.000 1.073 170 V CA -0.788 61.520 62.300 0.013 0.000 0.921 170 V CB 2.060 33.886 31.823 0.006 0.000 1.009 170 V HN 0.835 nan 8.190 nan 0.000 0.426 171 V N 3.970 123.899 119.914 0.024 0.000 2.487 171 V HA 0.509 4.627 4.120 -0.002 0.000 0.298 171 V C -0.503 175.610 176.094 0.032 0.000 1.028 171 V CA -0.565 61.754 62.300 0.031 0.000 0.860 171 V CB 2.098 33.942 31.823 0.034 0.000 0.991 171 V HN 0.622 nan 8.190 nan 0.000 0.427 172 V N 6.542 126.479 119.914 0.038 0.000 2.334 172 V HA 0.460 4.579 4.120 -0.002 0.000 0.281 172 V C -0.038 176.081 176.094 0.041 0.000 1.016 172 V CA -0.372 61.951 62.300 0.038 0.000 0.832 172 V CB 1.562 33.412 31.823 0.044 0.000 0.999 172 V HN 0.680 nan 8.190 nan 0.000 0.439 173 I N 4.988 125.577 120.570 0.032 0.000 2.291 173 I HA 0.617 4.786 4.170 -0.002 0.000 0.292 173 I C 0.844 176.968 176.117 0.012 0.000 1.064 173 I CA 0.179 61.492 61.300 0.022 0.000 1.269 173 I CB 0.808 38.813 38.000 0.009 0.000 1.418 173 I HN 0.868 nan 8.210 nan 0.000 0.485 174 G N 6.746 115.559 108.800 0.022 0.000 3.448 174 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.685 174 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.685 174 G C -0.394 174.534 174.900 0.047 0.000 1.151 174 G CA -0.721 44.391 45.100 0.021 0.000 1.023 174 G HN 0.850 nan 8.290 nan 0.000 0.499 175 I N 1.085 121.696 120.570 0.068 0.000 3.626 175 I HA 0.581 4.750 4.170 -0.002 0.000 0.345 175 I C 0.903 177.067 176.117 0.078 0.000 1.502 175 I CA -0.202 61.147 61.300 0.081 0.000 1.135 175 I CB 0.136 38.194 38.000 0.098 0.000 1.456 175 I HN 0.572 nan 8.210 nan 0.000 0.460 176 G N 0.718 109.552 108.800 0.057 0.000 2.525 176 G HA2 0.484 4.443 3.960 -0.002 0.000 0.287 176 G HA3 0.484 4.443 3.960 -0.002 0.000 0.287 176 G C 0.993 175.923 174.900 0.050 0.000 1.350 176 G CA -0.064 45.064 45.100 0.047 0.000 1.039 176 G HN 0.376 nan 8.290 nan 0.000 0.513 177 A N -1.199 121.643 122.820 0.037 0.000 1.915 177 A HA -0.129 4.190 4.320 -0.002 0.000 0.220 177 A C 2.550 180.145 177.584 0.018 0.000 1.198 177 A CA 2.512 54.569 52.037 0.034 0.000 0.647 177 A CB -0.902 18.105 19.000 0.012 0.000 0.825 177 A HN 0.581 nan 8.150 nan 0.000 0.456 178 V N -0.422 119.498 119.914 0.009 0.000 2.307 178 V HA -0.163 3.956 4.120 -0.002 0.000 0.245 178 V C 2.816 178.923 176.094 0.022 0.000 1.045 178 V CA 2.043 64.346 62.300 0.005 0.000 1.024 178 V CB -1.422 30.400 31.823 -0.001 0.000 0.651 178 V HN 0.652 nan 8.190 nan 0.000 0.449 179 G N -0.393 108.427 108.800 0.033 0.000 2.422 179 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.218 179 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.218 179 G C 1.587 176.522 174.900 0.059 0.000 1.146 179 G CA 0.787 45.914 45.100 0.045 0.000 0.769 179 G HN 0.464 nan 8.290 nan 0.000 0.547 180 L N -0.024 121.243 121.223 0.073 0.000 2.083 180 L HA -0.063 4.276 4.340 -0.002 0.000 0.209 180 L C 2.989 179.824 176.870 -0.059 0.000 1.083 180 L CA 0.738 55.641 54.840 0.105 0.000 0.752 180 L CB -0.303 41.884 42.059 0.214 0.000 0.899 180 L HN 0.151 nan 8.230 nan 0.000 0.433 181 M N -0.565 118.994 119.600 -0.068 0.000 2.319 181 M HA -0.044 4.435 4.480 -0.002 0.000 0.265 181 M C 2.301 178.663 176.300 0.103 0.000 1.068 181 M CA 1.400 56.672 55.300 -0.048 0.000 1.118 181 M CB -1.438 31.132 32.600 -0.051 0.000 1.395 181 M HN 0.293 nan 8.290 nan 0.000 0.435 182 G N 0.169 109.010 108.800 0.067 0.000 2.408 182 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.217 182 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.217 182 G C 1.657 176.574 174.900 0.029 0.000 1.150 182 G CA 0.286 45.425 45.100 0.064 0.000 0.776 182 G HN 0.422 nan 8.290 nan 0.000 0.542 183 I N 1.188 121.779 120.570 0.035 0.000 2.252 183 I HA -0.106 4.063 4.170 -0.002 0.000 0.245 183 I C 3.260 179.386 176.117 0.015 0.000 1.102 183 I CA 0.871 62.197 61.300 0.042 0.000 1.385 183 I CB -0.177 37.886 38.000 0.104 0.000 1.064 183 I HN 0.232 nan 8.210 nan 0.000 0.414 184 A N 0.971 123.782 122.820 -0.014 0.000 1.902 184 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 184 A C 2.422 179.927 177.584 -0.132 0.000 1.181 184 A CA 1.890 53.908 52.037 -0.032 0.000 0.623 184 A CB -1.368 17.562 19.000 -0.116 0.000 0.818 184 A HN 0.456 nan 8.150 nan 0.000 0.443 185 G N -0.621 108.050 108.800 -0.215 0.000 2.408 185 G HA2 0.047 4.006 3.960 -0.002 0.000 0.217 185 G HA3 0.047 4.006 3.960 -0.002 0.000 0.217 185 G C 1.728 176.435 174.900 -0.321 0.000 1.150 185 G CA 1.340 46.081 45.100 -0.599 0.000 0.776 185 G HN 0.768 nan 8.290 nan 0.000 0.542 186 A N 0.753 123.480 122.820 -0.156 0.000 1.902 186 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 186 A C 2.209 179.738 177.584 -0.092 0.000 1.181 186 A CA 2.116 54.094 52.037 -0.099 0.000 0.623 186 A CB -0.429 18.544 19.000 -0.045 0.000 0.818 186 A HN 0.388 nan 8.150 nan 0.000 0.443 187 K N -0.261 120.090 120.400 -0.081 0.000 2.097 187 K HA -0.020 4.298 4.320 -0.002 0.000 0.206 187 K C 1.411 177.959 176.600 -0.086 0.000 1.049 187 K CA 1.186 57.435 56.287 -0.062 0.000 0.933 187 K CB -0.281 32.196 32.500 -0.038 0.000 0.717 187 K HN 0.477 nan 8.250 nan 0.000 0.442 188 L N 0.929 122.068 121.223 -0.139 0.000 2.675 188 L HA 0.006 4.345 4.340 -0.002 0.000 0.238 188 L C 1.460 178.242 176.870 -0.147 0.000 1.155 188 L CA 0.134 54.882 54.840 -0.154 0.000 0.881 188 L CB 0.017 41.934 42.059 -0.237 0.000 1.008 188 L HN 0.064 nan 8.230 nan 0.000 0.443 189 R N -0.404 120.020 120.500 -0.126 0.000 2.476 189 R HA 0.277 4.616 4.340 -0.002 0.000 0.276 189 R C 1.095 177.357 176.300 -0.063 0.000 0.941 189 R CA 0.619 56.661 56.100 -0.097 0.000 1.088 189 R CB 0.902 31.141 30.300 -0.101 0.000 1.216 189 R HN 0.254 nan 8.270 nan 0.000 0.533 190 G N 0.736 109.502 108.800 -0.057 0.000 2.144 190 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.218 190 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.218 190 G C 0.323 175.204 174.900 -0.032 0.000 0.988 190 G CA 0.032 45.109 45.100 -0.040 0.000 0.659 190 G HN 0.502 nan 8.290 nan 0.000 0.522 191 A N 0.010 122.809 122.820 -0.034 0.000 2.520 191 A HA 0.660 4.979 4.320 -0.002 0.000 0.235 191 A C 1.576 179.150 177.584 -0.016 0.000 1.065 191 A CA 1.465 53.488 52.037 -0.023 0.000 0.764 191 A CB 0.368 19.354 19.000 -0.023 0.000 1.002 191 A HN 1.528 nan 8.150 nan 0.000 0.502 192 G N 0.856 109.650 108.800 -0.010 0.000 2.618 192 G HA2 0.182 4.140 3.960 -0.002 0.000 0.222 192 G HA3 0.182 4.140 3.960 -0.002 0.000 0.222 192 G C 0.744 175.644 174.900 -0.001 0.000 1.520 192 G CA 0.027 45.123 45.100 -0.006 0.000 0.930 192 G HN 0.846 nan 8.290 nan 0.000 0.547 193 R N 0.229 120.731 120.500 0.003 0.000 2.340 193 R HA 0.482 4.821 4.340 -0.002 0.000 0.300 193 R C -0.979 175.328 176.300 0.011 0.000 1.069 193 R CA -0.124 55.981 56.100 0.008 0.000 0.984 193 R CB 0.247 30.553 30.300 0.011 0.000 1.003 193 R HN 0.226 nan 8.270 nan 0.000 0.459 194 I N 6.663 127.243 120.570 0.017 0.000 2.439 194 I HA 0.289 4.458 4.170 -0.002 0.000 0.285 194 I C -0.525 175.611 176.117 0.032 0.000 1.021 194 I CA -0.646 60.668 61.300 0.023 0.000 1.091 194 I CB 1.874 39.888 38.000 0.024 0.000 1.242 194 I HN 0.515 nan 8.210 nan 0.000 0.439 195 I N 5.399 125.989 120.570 0.034 0.000 2.339 195 I HA 0.462 4.631 4.170 -0.002 0.000 0.290 195 I C 0.695 176.842 176.117 0.050 0.000 0.994 195 I CA -0.333 60.992 61.300 0.041 0.000 1.191 195 I CB 1.627 39.650 38.000 0.039 0.000 1.343 195 I HN 0.590 nan 8.210 nan 0.000 0.458 196 G N 5.425 114.260 108.800 0.058 0.000 2.371 196 G HA2 0.606 4.565 3.960 -0.002 0.000 0.326 196 G HA3 0.606 4.565 3.960 -0.002 0.000 0.326 196 G C -0.849 174.097 174.900 0.076 0.000 1.127 196 G CA -0.368 44.773 45.100 0.069 0.000 0.885 196 G HN 0.344 nan 8.290 nan 0.000 0.477 197 V N 1.385 121.350 119.914 0.084 0.000 2.409 197 V HA 0.931 5.050 4.120 -0.002 0.000 0.291 197 V C 0.673 176.854 176.094 0.145 0.000 1.020 197 V CA 0.516 62.884 62.300 0.113 0.000 0.848 197 V CB 0.769 32.653 31.823 0.101 0.000 0.990 197 V HN 1.366 nan 8.190 nan 0.000 0.430 198 G N 3.123 112.038 108.800 0.193 0.000 2.325 198 G HA2 0.492 4.451 3.960 -0.002 0.000 0.295 198 G HA3 0.492 4.451 3.960 -0.002 0.000 0.295 198 G C -0.017 174.970 174.900 0.145 0.000 1.274 198 G CA 0.388 45.623 45.100 0.225 0.000 0.857 198 G HN 0.974 nan 8.290 nan 0.000 0.499 199 S N -1.741 114.020 115.700 0.102 0.000 3.113 199 S HA 0.265 4.733 4.470 -0.002 0.000 0.265 199 S C 0.669 175.280 174.600 0.018 0.000 1.079 199 S CA -0.046 58.161 58.200 0.011 0.000 0.892 199 S CB 0.184 63.331 63.200 -0.089 0.000 0.880 199 S HN 0.614 nan 8.310 nan 0.000 0.444 200 R N 2.889 123.412 120.500 0.040 0.000 2.501 200 R HA 0.097 4.436 4.340 -0.002 0.000 0.319 200 R C -1.926 174.390 176.300 0.027 0.000 0.913 200 R CA -0.585 55.534 56.100 0.031 0.000 1.104 200 R CB -0.022 30.303 30.300 0.041 0.000 0.901 200 R HN 0.302 nan 8.270 nan 0.000 0.407 201 P HA -0.243 nan 4.420 nan 0.000 0.216 201 P C 1.124 178.432 177.300 0.013 0.000 1.157 201 P CA 1.054 64.161 63.100 0.011 0.000 0.880 201 P CB 0.087 31.789 31.700 0.003 0.000 0.791 202 I N -1.167 119.411 120.570 0.014 0.000 2.315 202 I HA -0.206 3.963 4.170 -0.002 0.000 0.248 202 I C 1.823 177.954 176.117 0.023 0.000 1.117 202 I CA 1.444 62.750 61.300 0.010 0.000 1.404 202 I CB -0.820 37.188 38.000 0.013 0.000 1.071 202 I HN -0.028 nan 8.210 nan 0.000 0.419 203 C N -0.878 118.446 119.300 0.040 0.000 2.450 203 C HA -0.047 4.412 4.460 -0.002 0.000 0.279 203 C C 2.812 177.843 174.990 0.069 0.000 1.335 203 C CA 0.710 59.765 59.018 0.063 0.000 1.749 203 C CB -0.874 26.907 27.740 0.069 0.000 1.963 203 C HN 0.404 nan 8.230 nan 0.000 0.501 204 V N 1.018 120.963 119.914 0.053 0.000 2.307 204 V HA -0.165 3.954 4.120 -0.002 0.000 0.245 204 V C 2.549 178.672 176.094 0.049 0.000 1.045 204 V CA 1.829 64.161 62.300 0.053 0.000 1.024 204 V CB -0.588 31.258 31.823 0.038 0.000 0.651 204 V HN 0.485 nan 8.190 nan 0.000 0.449 205 E N 0.375 120.592 120.200 0.028 0.000 2.110 205 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 205 E C 2.339 178.950 176.600 0.017 0.000 0.988 205 E CA 1.474 57.883 56.400 0.014 0.000 0.804 205 E CB -0.539 29.151 29.700 -0.017 0.000 0.745 205 E HN 0.571 nan 8.360 nan 0.000 0.458 206 A N 1.510 124.338 122.820 0.012 0.000 1.902 206 A HA -0.064 4.254 4.320 -0.002 0.000 0.217 206 A C 2.439 180.079 177.584 0.093 0.000 1.181 206 A CA 1.956 53.989 52.037 -0.005 0.000 0.623 206 A CB -0.576 18.454 19.000 0.049 0.000 0.818 206 A HN 0.262 nan 8.150 nan 0.000 0.443 207 A N 0.088 122.997 122.820 0.148 0.000 1.883 207 A HA -0.213 4.105 4.320 -0.002 0.000 0.217 207 A C 2.110 179.786 177.584 0.152 0.000 1.186 207 A CA 1.977 54.126 52.037 0.186 0.000 0.624 207 A CB -0.473 18.608 19.000 0.136 0.000 0.822 207 A HN 0.569 nan 8.150 nan 0.000 0.444 208 K N -1.634 118.831 120.400 0.108 0.000 2.057 208 K HA -0.096 4.223 4.320 -0.002 0.000 0.207 208 K C 1.786 178.441 176.600 0.091 0.000 1.049 208 K CA 1.470 57.810 56.287 0.087 0.000 0.931 208 K CB -0.358 32.184 32.500 0.071 0.000 0.714 208 K HN 0.486 nan 8.250 nan 0.000 0.440 209 F N 0.763 120.663 119.950 -0.083 0.000 2.126 209 F HA -0.233 4.293 4.527 -0.002 0.000 0.299 209 F C 1.605 177.342 175.800 -0.105 0.000 1.096 209 F CA 1.454 59.361 58.000 -0.155 0.000 1.255 209 F CB -0.210 38.600 39.000 -0.316 0.000 0.997 209 F HN -0.005 nan 8.300 nan 0.000 0.479 210 Y N 0.230 120.542 120.300 0.019 0.000 2.583 210 Y HA 0.227 4.776 4.550 -0.002 0.000 0.293 210 Y C 2.092 177.946 175.900 -0.076 0.000 1.157 210 Y CA 0.462 58.521 58.100 -0.068 0.000 1.315 210 Y CB -0.292 38.214 38.460 0.076 0.000 1.021 210 Y HN 0.283 nan 8.280 nan 0.000 0.536 211 G N -1.587 107.253 108.800 0.066 0.000 2.425 211 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.177 211 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.177 211 G C 0.320 175.245 174.900 0.042 0.000 0.999 211 G CA -0.431 44.688 45.100 0.032 0.000 0.723 211 G HN 0.480 nan 8.290 nan 0.000 0.491 212 A N 1.091 123.951 122.820 0.068 0.000 2.520 212 A HA 0.551 4.870 4.320 -0.002 0.000 0.245 212 A C 1.590 179.198 177.584 0.041 0.000 1.072 212 A CA 1.745 53.816 52.037 0.058 0.000 0.761 212 A CB 0.238 19.283 19.000 0.074 0.000 1.004 212 A HN 1.366 nan 8.150 nan 0.000 0.499 213 T N -0.811 113.762 114.554 0.033 0.000 3.037 213 T HA 0.276 4.625 4.350 -0.002 0.000 0.251 213 T C -0.054 174.663 174.700 0.028 0.000 1.079 213 T CA 0.854 62.969 62.100 0.026 0.000 1.067 213 T CB -0.259 68.621 68.868 0.019 0.000 0.948 213 T HN 0.644 nan 8.240 nan 0.000 0.496 214 D N 0.069 120.489 120.400 0.033 0.000 2.661 214 D HA 0.598 5.236 4.640 -0.002 0.000 0.228 214 D C -1.366 174.959 176.300 0.041 0.000 1.210 214 D CA -0.682 53.338 54.000 0.033 0.000 0.826 214 D CB 1.841 42.659 40.800 0.031 0.000 1.542 214 D HN 0.003 nan 8.370 nan 0.000 0.447 215 I N 1.751 122.345 120.570 0.040 0.000 2.582 215 I HA 0.446 4.614 4.170 -0.002 0.000 0.292 215 I C -1.023 175.120 176.117 0.044 0.000 1.066 215 I CA -0.515 60.812 61.300 0.047 0.000 1.053 215 I CB 1.552 39.578 38.000 0.044 0.000 1.241 215 I HN 0.356 nan 8.210 nan 0.000 0.421 216 L N 5.142 126.398 121.223 0.056 0.000 2.386 216 L HA 0.485 4.824 4.340 -0.002 0.000 0.271 216 L C -0.236 176.677 176.870 0.071 0.000 0.993 216 L CA -0.692 54.182 54.840 0.057 0.000 0.819 216 L CB 2.394 44.493 42.059 0.066 0.000 1.294 216 L HN 0.464 nan 8.230 nan 0.000 0.414 217 N N 1.387 120.109 118.700 0.037 0.000 2.437 217 N HA 0.107 4.846 4.740 -0.002 0.000 0.259 217 N C 0.436 175.941 175.510 -0.008 0.000 0.983 217 N CA -0.423 52.619 53.050 -0.012 0.000 0.937 217 N CB 0.972 39.412 38.487 -0.077 0.000 1.122 217 N HN 0.547 nan 8.380 nan 0.000 0.499 218 Y N 2.897 123.206 120.300 0.014 0.000 2.403 218 Y HA 0.058 4.606 4.550 -0.002 0.000 0.291 218 Y C 1.270 177.167 175.900 -0.005 0.000 1.143 218 Y CA 1.004 59.111 58.100 0.012 0.000 1.257 218 Y CB -0.096 38.377 38.460 0.023 0.000 0.984 218 Y HN 0.373 nan 8.280 nan 0.000 0.550 219 K N 0.717 120.851 120.400 -0.443 0.000 2.365 219 K HA -0.044 4.275 4.320 -0.002 0.000 0.199 219 K C 1.079 177.592 176.600 -0.145 0.000 1.045 219 K CA 1.169 57.273 56.287 -0.305 0.000 0.962 219 K CB -0.247 32.017 32.500 -0.392 0.000 0.759 219 K HN 0.574 nan 8.250 nan 0.000 0.469 220 N N -0.114 118.520 118.700 -0.111 0.000 2.463 220 N HA 0.001 4.739 4.740 -0.002 0.000 0.181 220 N C 0.345 175.817 175.510 -0.063 0.000 1.078 220 N CA 0.113 53.120 53.050 -0.072 0.000 0.902 220 N CB 0.609 39.067 38.487 -0.050 0.000 0.970 220 N HN 0.145 nan 8.380 nan 0.000 0.451 221 G N -0.668 108.094 108.800 -0.063 0.000 2.339 221 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.302 221 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.302 221 G C -1.739 173.134 174.900 -0.046 0.000 1.425 221 G CA -0.997 44.038 45.100 -0.108 0.000 0.899 221 G HN 0.231 nan 8.290 nan 0.000 0.619 222 H N 0.634 119.734 119.070 0.050 0.000 3.157 222 H HA 0.129 4.684 4.556 -0.002 0.000 0.299 222 H C 2.136 177.496 175.328 0.055 0.000 0.961 222 H CA 0.663 56.743 56.048 0.053 0.000 1.428 222 H CB 0.686 30.471 29.762 0.038 0.000 1.459 222 H HN 0.563 nan 8.280 nan 0.000 0.566 223 I N 0.664 121.344 120.570 0.184 0.000 2.361 223 I HA -0.227 3.942 4.170 -0.002 0.000 0.251 223 I C 1.490 177.666 176.117 0.098 0.000 1.133 223 I CA 0.807 62.183 61.300 0.126 0.000 1.413 223 I CB -0.376 37.692 38.000 0.114 0.000 1.073 223 I HN 0.353 nan 8.210 nan 0.000 0.424 224 V N 2.309 122.280 119.914 0.095 0.000 2.295 224 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 224 V C 2.321 178.452 176.094 0.063 0.000 1.049 224 V CA 2.409 64.746 62.300 0.062 0.000 1.024 224 V CB -0.902 30.942 31.823 0.034 0.000 0.648 224 V HN 0.462 nan 8.190 nan 0.000 0.447 225 D N -0.404 120.046 120.400 0.083 0.000 2.144 225 D HA -0.175 4.464 4.640 -0.002 0.000 0.199 225 D C 2.318 178.654 176.300 0.061 0.000 0.984 225 D CA 1.137 55.181 54.000 0.073 0.000 0.834 225 D CB -0.261 40.597 40.800 0.098 0.000 0.955 225 D HN 0.543 nan 8.370 nan 0.000 0.465 226 Q N 0.347 120.187 119.800 0.068 0.000 2.084 226 Q HA -0.090 4.249 4.340 -0.002 0.000 0.202 226 Q C 2.475 178.503 176.000 0.046 0.000 0.978 226 Q CA 0.908 56.744 55.803 0.054 0.000 0.844 226 Q CB -0.025 28.748 28.738 0.059 0.000 0.898 226 Q HN 0.182 nan 8.270 nan 0.000 0.426 227 V N 0.860 120.804 119.914 0.049 0.000 2.358 227 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 227 V C 2.268 178.383 176.094 0.035 0.000 1.047 227 V CA 1.334 63.659 62.300 0.041 0.000 1.035 227 V CB -0.419 31.430 31.823 0.042 0.000 0.658 227 V HN 0.403 nan 8.190 nan 0.000 0.452 228 M N -0.247 119.374 119.600 0.036 0.000 2.159 228 M HA -0.157 4.322 4.480 -0.002 0.000 0.263 228 M C 2.109 178.425 176.300 0.027 0.000 1.063 228 M CA 1.659 56.977 55.300 0.030 0.000 1.110 228 M CB -1.135 31.483 32.600 0.030 0.000 1.374 228 M HN 0.341 nan 8.290 nan 0.000 0.411 229 K N 0.080 120.498 120.400 0.029 0.000 2.097 229 K HA -0.045 4.274 4.320 -0.002 0.000 0.205 229 K C 2.054 178.668 176.600 0.022 0.000 1.050 229 K CA 0.937 57.239 56.287 0.025 0.000 0.938 229 K CB -0.200 32.316 32.500 0.026 0.000 0.718 229 K HN 0.290 nan 8.250 nan 0.000 0.442 230 L N 0.722 121.959 121.223 0.024 0.000 2.141 230 L HA -0.100 4.239 4.340 -0.002 0.000 0.209 230 L C 2.022 178.904 176.870 0.020 0.000 1.094 230 L CA 1.232 56.085 54.840 0.022 0.000 0.763 230 L CB -0.452 41.622 42.059 0.025 0.000 0.908 230 L HN 0.319 nan 8.230 nan 0.000 0.437 231 T N -4.550 110.016 114.554 0.020 0.000 3.186 231 T HA 0.063 4.412 4.350 -0.002 0.000 0.257 231 T C 0.855 175.564 174.700 0.016 0.000 1.029 231 T CA -0.280 61.831 62.100 0.018 0.000 0.916 231 T CB -0.384 68.496 68.868 0.019 0.000 1.041 231 T HN 0.387 nan 8.240 nan 0.000 0.562 232 N N 1.102 119.811 118.700 0.016 0.000 2.708 232 N HA -0.253 4.485 4.740 -0.002 0.000 0.249 232 N C 0.968 176.487 175.510 0.014 0.000 1.097 232 N CA 0.609 53.668 53.050 0.014 0.000 0.710 232 N CB -1.392 37.102 38.487 0.012 0.000 1.032 232 N HN 1.035 nan 8.380 nan 0.000 0.551 233 G N -0.605 108.206 108.800 0.017 0.000 2.143 233 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.249 233 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.249 233 G C 0.898 175.808 174.900 0.016 0.000 0.981 233 G CA 0.727 45.837 45.100 0.017 0.000 0.665 233 G HN 0.462 nan 8.290 nan 0.000 0.528 234 K N 0.215 120.624 120.400 0.016 0.000 2.166 234 K HA 0.404 4.722 4.320 -0.002 0.000 0.201 234 K C 1.670 178.281 176.600 0.018 0.000 1.052 234 K CA 1.289 57.586 56.287 0.015 0.000 0.969 234 K CB -0.291 32.217 32.500 0.013 0.000 0.761 234 K HN 1.726 nan 8.250 nan 0.000 0.459 235 G N 0.943 109.755 108.800 0.021 0.000 2.660 235 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.247 235 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.247 235 G C -0.420 174.494 174.900 0.023 0.000 1.328 235 G CA -0.370 44.745 45.100 0.025 0.000 0.884 235 G HN 0.295 nan 8.290 nan 0.000 0.531 236 V N -3.246 116.684 119.914 0.026 0.000 3.046 236 V HA 0.822 4.940 4.120 -0.002 0.000 0.316 236 V C 0.854 176.962 176.094 0.023 0.000 1.104 236 V CA 0.314 62.628 62.300 0.023 0.000 1.006 236 V CB 1.981 33.818 31.823 0.024 0.000 1.058 236 V HN 0.715 nan 8.190 nan 0.000 0.440 237 D N 0.576 120.987 120.400 0.018 0.000 2.137 237 D HA 0.068 4.707 4.640 -0.002 0.000 0.202 237 D C 0.515 176.828 176.300 0.021 0.000 0.970 237 D CA 1.276 55.286 54.000 0.017 0.000 0.837 237 D CB 0.276 41.082 40.800 0.009 0.000 0.981 237 D HN 0.460 nan 8.370 nan 0.000 0.475 238 R N -0.149 120.363 120.500 0.019 0.000 2.808 238 R HA 0.630 4.969 4.340 -0.002 0.000 0.272 238 R C -0.871 175.442 176.300 0.023 0.000 0.995 238 R CA -0.819 55.293 56.100 0.020 0.000 0.917 238 R CB 2.432 32.737 30.300 0.010 0.000 1.217 238 R HN -0.222 nan 8.270 nan 0.000 0.471 239 V N 2.705 122.633 119.914 0.025 0.000 2.733 239 V HA 0.513 4.631 4.120 -0.002 0.000 0.306 239 V C -0.378 175.729 176.094 0.022 0.000 1.084 239 V CA -0.696 61.619 62.300 0.026 0.000 0.905 239 V CB 2.509 34.351 31.823 0.031 0.000 1.010 239 V HN 0.565 nan 8.190 nan 0.000 0.424 240 I N 4.818 125.400 120.570 0.022 0.000 2.389 240 I HA 0.455 4.623 4.170 -0.002 0.000 0.288 240 I C -0.263 175.869 176.117 0.026 0.000 0.999 240 I CA -0.410 60.902 61.300 0.020 0.000 1.129 240 I CB 1.829 39.839 38.000 0.017 0.000 1.288 240 I HN 0.486 nan 8.210 nan 0.000 0.444 241 M N 5.875 125.493 119.600 0.031 0.000 2.094 241 M HA 0.331 4.810 4.480 -0.002 0.000 0.348 241 M C 0.589 176.905 176.300 0.027 0.000 1.267 241 M CA 0.045 55.367 55.300 0.036 0.000 1.125 241 M CB 1.147 33.786 32.600 0.064 0.000 1.527 241 M HN 0.751 nan 8.290 nan 0.000 0.447 242 A N 2.857 125.685 122.820 0.014 0.000 2.545 242 A HA 0.692 5.011 4.320 -0.002 0.000 0.263 242 A C 0.599 178.174 177.584 -0.014 0.000 1.202 242 A CA 0.091 52.131 52.037 0.005 0.000 0.959 242 A CB 0.441 19.452 19.000 0.018 0.000 1.124 242 A HN 0.824 nan 8.150 nan 0.000 0.543 243 G N -2.641 106.142 108.800 -0.028 0.000 2.451 243 G HA2 0.636 4.595 3.960 -0.002 0.000 0.292 243 G HA3 0.636 4.595 3.960 -0.002 0.000 0.292 243 G C -0.027 174.833 174.900 -0.067 0.000 1.427 243 G CA 0.202 45.273 45.100 -0.048 0.000 0.792 243 G HN 1.859 nan 8.290 nan 0.000 0.498 244 G N -1.645 107.105 108.800 -0.083 0.000 2.610 244 G HA2 0.504 4.463 3.960 -0.002 0.000 0.304 244 G HA3 0.504 4.463 3.960 -0.002 0.000 0.304 244 G C 0.443 175.322 174.900 -0.035 0.000 1.309 244 G CA 0.290 45.330 45.100 -0.100 0.000 0.906 244 G HN 2.087 nan 8.290 nan 0.000 0.521 245 G N -1.604 107.186 108.800 -0.017 0.000 2.535 245 G HA2 0.597 4.556 3.960 -0.002 0.000 0.303 245 G HA3 0.597 4.556 3.960 -0.002 0.000 0.303 245 G C 1.334 176.294 174.900 0.100 0.000 1.237 245 G CA 0.980 46.104 45.100 0.041 0.000 0.986 245 G HN 1.515 nan 8.290 nan 0.000 0.494 246 S N 0.231 115.973 115.700 0.069 0.000 2.440 246 S HA -0.145 4.324 4.470 -0.002 0.000 0.240 246 S C 2.120 176.674 174.600 -0.076 0.000 1.014 246 S CA 1.585 59.739 58.200 -0.076 0.000 0.980 246 S CB -0.121 63.002 63.200 -0.128 0.000 0.775 246 S HN 0.796 nan 8.310 nan 0.000 0.499 247 E N 1.893 122.071 120.200 -0.037 0.000 2.478 247 E HA -0.111 4.238 4.350 -0.002 0.000 0.198 247 E C 1.541 178.122 176.600 -0.032 0.000 1.046 247 E CA 1.297 57.673 56.400 -0.039 0.000 0.870 247 E CB -1.144 28.542 29.700 -0.023 0.000 0.818 247 E HN 0.665 nan 8.360 nan 0.000 0.527 248 T N -0.496 114.049 114.554 -0.015 0.000 2.915 248 T HA -0.123 4.226 4.350 -0.002 0.000 0.269 248 T C 1.900 176.591 174.700 -0.015 0.000 1.071 248 T CA 0.911 63.007 62.100 -0.007 0.000 1.132 248 T CB -0.364 68.512 68.868 0.014 0.000 0.878 248 T HN 0.132 nan 8.240 nan 0.000 0.479 249 L N 1.706 122.905 121.223 -0.040 0.000 2.012 249 L HA 0.011 4.349 4.340 -0.002 0.000 0.210 249 L C 2.751 179.578 176.870 -0.072 0.000 1.073 249 L CA 2.035 56.834 54.840 -0.067 0.000 0.748 249 L CB -1.293 40.691 42.059 -0.124 0.000 0.891 249 L HN 0.346 nan 8.230 nan 0.000 0.431 250 S N -1.273 114.382 115.700 -0.076 0.000 2.383 250 S HA -0.262 4.207 4.470 -0.002 0.000 0.229 250 S C 1.933 176.512 174.600 -0.035 0.000 1.030 250 S CA 1.692 59.852 58.200 -0.067 0.000 1.002 250 S CB -0.196 62.966 63.200 -0.064 0.000 0.829 250 S HN 0.690 nan 8.310 nan 0.000 0.467 251 Q N 0.397 120.183 119.800 -0.022 0.000 2.079 251 Q HA 0.010 4.349 4.340 -0.002 0.000 0.200 251 Q C 2.560 178.565 176.000 0.010 0.000 0.974 251 Q CA 1.495 57.297 55.803 -0.002 0.000 0.840 251 Q CB -0.415 28.328 28.738 0.009 0.000 0.898 251 Q HN 0.662 nan 8.270 nan 0.000 0.430 252 A N 0.423 123.247 122.820 0.006 0.000 1.883 252 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 252 A C 2.360 179.963 177.584 0.031 0.000 1.186 252 A CA 1.526 53.574 52.037 0.019 0.000 0.624 252 A CB -0.841 18.167 19.000 0.014 0.000 0.822 252 A HN 0.221 nan 8.150 nan 0.000 0.444 253 V N 0.020 119.947 119.914 0.022 0.000 2.332 253 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 253 V C 2.754 178.892 176.094 0.074 0.000 1.055 253 V CA 2.383 64.720 62.300 0.061 0.000 1.038 253 V CB -0.862 30.974 31.823 0.023 0.000 0.651 253 V HN 0.564 nan 8.190 nan 0.000 0.450 254 S N 0.572 116.298 115.700 0.043 0.000 2.402 254 S HA -0.154 4.315 4.470 -0.002 0.000 0.229 254 S C 1.893 176.517 174.600 0.040 0.000 1.021 254 S CA 2.036 60.260 58.200 0.040 0.000 0.974 254 S CB -0.295 62.915 63.200 0.017 0.000 0.800 254 S HN 0.791 nan 8.310 nan 0.000 0.484 255 M N -0.002 119.621 119.600 0.039 0.000 2.476 255 M HA 0.291 4.770 4.480 -0.002 0.000 0.262 255 M C 0.718 177.042 176.300 0.041 0.000 1.111 255 M CA 0.454 55.777 55.300 0.038 0.000 1.127 255 M CB -0.124 32.498 32.600 0.037 0.000 1.376 255 M HN 0.003 nan 8.290 nan 0.000 0.465 256 V N 3.928 123.872 119.914 0.050 0.000 2.583 256 V HA 0.201 4.320 4.120 -0.002 0.000 0.287 256 V C 0.050 176.176 176.094 0.053 0.000 1.051 256 V CA -0.709 61.622 62.300 0.052 0.000 1.010 256 V CB 1.015 32.875 31.823 0.062 0.000 0.988 256 V HN 0.519 nan 8.190 nan 0.000 0.478 257 K N 6.245 126.670 120.400 0.042 0.000 2.102 257 K HA 0.510 4.829 4.320 -0.002 0.000 0.244 257 K C -2.666 173.958 176.600 0.041 0.000 1.021 257 K CA -1.748 54.561 56.287 0.037 0.000 0.913 257 K CB -0.169 32.346 32.500 0.024 0.000 1.062 257 K HN 0.362 nan 8.250 nan 0.000 0.485 258 P HA -0.041 nan 4.420 nan 0.000 0.261 258 P C 0.443 177.762 177.300 0.032 0.000 1.183 258 P CA 1.270 64.391 63.100 0.035 0.000 0.761 258 P CB 0.418 32.131 31.700 0.022 0.000 0.785 259 G N 1.986 110.822 108.800 0.059 0.000 2.175 259 G HA2 -0.158 3.800 3.960 -0.002 0.000 0.244 259 G HA3 -0.158 3.800 3.960 -0.002 0.000 0.244 259 G C 0.639 175.565 174.900 0.043 0.000 0.982 259 G CA -0.197 44.928 45.100 0.042 0.000 0.641 259 G HN 0.870 nan 8.290 nan 0.000 0.527 260 G N -0.679 108.153 108.800 0.053 0.000 2.588 260 G HA2 0.642 4.601 3.960 -0.002 0.000 0.278 260 G HA3 0.642 4.601 3.960 -0.002 0.000 0.278 260 G C -0.122 174.816 174.900 0.065 0.000 1.307 260 G CA -0.395 44.735 45.100 0.050 0.000 1.016 260 G HN 0.743 nan 8.290 nan 0.000 0.503 261 I N -0.552 120.051 120.570 0.054 0.000 2.647 261 I HA 0.385 4.554 4.170 -0.002 0.000 0.295 261 I C -0.790 175.357 176.117 0.051 0.000 1.078 261 I CA -0.588 60.747 61.300 0.057 0.000 1.048 261 I CB 2.522 40.545 38.000 0.040 0.000 1.239 261 I HN 0.176 nan 8.210 nan 0.000 0.421 262 I N 3.605 124.208 120.570 0.056 0.000 2.389 262 I HA 0.281 4.450 4.170 -0.002 0.000 0.288 262 I C -0.237 175.898 176.117 0.030 0.000 0.999 262 I CA -0.312 61.013 61.300 0.042 0.000 1.129 262 I CB 1.956 39.983 38.000 0.046 0.000 1.288 262 I HN 0.440 nan 8.210 nan 0.000 0.444 263 S N 5.416 121.128 115.700 0.020 0.000 2.530 263 S HA 0.386 4.855 4.470 -0.002 0.000 0.322 263 S C -0.689 173.922 174.600 0.019 0.000 1.085 263 S CA -0.620 57.584 58.200 0.007 0.000 1.096 263 S CB 0.618 63.808 63.200 -0.017 0.000 0.988 263 S HN 0.647 nan 8.310 nan 0.000 0.466 264 N N 4.028 122.747 118.700 0.032 0.000 2.419 264 N HA 0.475 5.214 4.740 -0.002 0.000 0.277 264 N C 0.485 176.030 175.510 0.059 0.000 1.006 264 N CA -0.559 52.528 53.050 0.060 0.000 0.923 264 N CB 0.721 39.267 38.487 0.099 0.000 1.140 264 N HN 0.715 nan 8.380 nan 0.000 0.488 265 I N -1.014 119.587 120.570 0.051 0.000 4.225 265 I HA 0.428 4.597 4.170 -0.002 0.000 0.327 265 I C -0.083 176.050 176.117 0.027 0.000 1.422 265 I CA -0.600 60.728 61.300 0.047 0.000 1.150 265 I CB -0.082 37.945 38.000 0.045 0.000 1.192 265 I HN 0.279 nan 8.210 nan 0.000 0.440 266 N N 2.184 120.890 118.700 0.010 0.000 2.499 266 N HA 0.059 4.798 4.740 -0.002 0.000 0.281 266 N C -1.038 174.419 175.510 -0.088 0.000 1.098 266 N CA -0.217 52.781 53.050 -0.087 0.000 0.979 266 N CB 0.648 39.007 38.487 -0.213 0.000 1.121 266 N HN 0.266 nan 8.380 nan 0.000 0.466 267 Y N 5.152 125.344 120.300 -0.180 0.000 2.595 267 Y HA 0.233 4.782 4.550 -0.002 0.000 0.347 267 Y C -0.399 175.447 175.900 -0.091 0.000 1.025 267 Y CA -0.871 57.188 58.100 -0.069 0.000 1.295 267 Y CB -0.563 37.898 38.460 0.003 0.000 1.147 267 Y HN 0.483 nan 8.280 nan 0.000 0.515 268 H N 4.847 123.985 119.070 0.114 0.000 3.004 268 H HA 0.194 4.749 4.556 -0.002 0.000 0.267 268 H C 0.863 176.086 175.328 -0.176 0.000 1.165 268 H CA 0.563 56.572 56.048 -0.066 0.000 1.450 268 H CB 0.725 30.479 29.762 -0.013 0.000 1.488 268 H HN 0.970 nan 8.280 nan 0.000 0.478 269 G N 2.080 110.653 108.800 -0.379 0.000 3.523 269 G HA2 0.128 4.087 3.960 -0.002 0.000 0.270 269 G HA3 0.128 4.087 3.960 -0.002 0.000 0.270 269 G C 0.286 175.052 174.900 -0.223 0.000 1.134 269 G CA -0.042 44.822 45.100 -0.394 0.000 0.825 269 G HN 0.490 nan 8.290 nan 0.000 0.534 270 S N -1.513 114.109 115.700 -0.131 0.000 2.587 270 S HA 0.690 5.159 4.470 -0.002 0.000 0.269 270 S C -0.323 174.249 174.600 -0.046 0.000 1.154 270 S CA 0.670 58.818 58.200 -0.086 0.000 0.824 270 S CB 1.107 64.238 63.200 -0.114 0.000 1.118 270 S HN 1.788 nan 8.310 nan 0.000 0.462 271 G N 2.588 111.365 108.800 -0.038 0.000 2.692 271 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.686 271 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.686 271 G C -0.345 174.536 174.900 -0.032 0.000 1.243 271 G CA 0.184 45.263 45.100 -0.035 0.000 0.782 271 G HN 0.712 nan 8.290 nan 0.000 0.625 272 D N 0.519 120.898 120.400 -0.034 0.000 2.194 272 D HA 0.432 5.070 4.640 -0.002 0.000 0.204 272 D C 1.408 177.683 176.300 -0.042 0.000 0.964 272 D CA 2.457 56.439 54.000 -0.031 0.000 0.846 272 D CB 0.194 40.977 40.800 -0.029 0.000 0.962 272 D HN 1.314 nan 8.370 nan 0.000 0.490 273 A N -0.902 121.883 122.820 -0.058 0.000 2.544 273 A HA 0.554 4.873 4.320 -0.002 0.000 0.291 273 A C -2.053 175.466 177.584 -0.108 0.000 1.055 273 A CA -0.800 51.189 52.037 -0.080 0.000 0.651 273 A CB 0.436 19.394 19.000 -0.070 0.000 1.296 273 A HN 0.003 nan 8.150 nan 0.000 0.431 274 L N 0.021 121.159 121.223 -0.141 0.000 2.331 274 L HA 0.761 5.100 4.340 -0.002 0.000 0.275 274 L C -0.687 176.092 176.870 -0.153 0.000 1.022 274 L CA -0.353 54.385 54.840 -0.171 0.000 0.812 274 L CB 1.319 43.231 42.059 -0.246 0.000 1.257 274 L HN 0.591 nan 8.230 nan 0.000 0.435 275 L N 2.957 124.093 121.223 -0.145 0.000 2.331 275 L HA 0.561 4.900 4.340 -0.002 0.000 0.275 275 L C -0.461 176.300 176.870 -0.183 0.000 1.022 275 L CA -0.077 54.676 54.840 -0.144 0.000 0.812 275 L CB 1.443 43.439 42.059 -0.105 0.000 1.257 275 L HN 0.365 nan 8.230 nan 0.000 0.435 276 I N 4.111 124.546 120.570 -0.225 0.000 2.382 276 I HA 0.323 4.492 4.170 -0.002 0.000 0.286 276 I C -1.984 174.017 176.117 -0.194 0.000 1.002 276 I CA -1.724 59.385 61.300 -0.318 0.000 1.135 276 I CB 1.777 39.413 38.000 -0.607 0.000 1.288 276 I HN 0.442 nan 8.210 nan 0.000 0.448 277 P HA 0.134 nan 4.420 nan 0.000 0.270 277 P C 0.422 177.757 177.300 0.058 0.000 1.242 277 P CA -0.202 62.882 63.100 -0.027 0.000 0.768 277 P CB 1.209 32.901 31.700 -0.013 0.000 0.820 278 R N 2.774 123.316 120.500 0.069 0.000 2.097 278 R HA -0.135 4.204 4.340 -0.002 0.000 0.236 278 R C 1.676 178.063 176.300 0.145 0.000 1.135 278 R CA 2.034 58.216 56.100 0.137 0.000 0.934 278 R CB -0.662 29.689 30.300 0.085 0.000 0.846 278 R HN 0.242 nan 8.270 nan 0.000 0.431 279 V N 1.054 121.020 119.914 0.086 0.000 2.287 279 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 279 V C 2.049 178.193 176.094 0.083 0.000 1.053 279 V CA 2.209 64.549 62.300 0.067 0.000 1.027 279 V CB -0.559 31.287 31.823 0.038 0.000 0.646 279 V HN 0.381 nan 8.190 nan 0.000 0.447 280 E N -1.296 118.961 120.200 0.095 0.000 2.204 280 E HA -0.204 4.144 4.350 -0.002 0.000 0.194 280 E C 1.612 178.323 176.600 0.185 0.000 0.989 280 E CA 0.822 57.285 56.400 0.106 0.000 0.824 280 E CB -0.255 29.493 29.700 0.080 0.000 0.756 280 E HN 0.760 nan 8.360 nan 0.000 0.477 281 W N 0.796 122.089 121.300 -0.012 0.000 3.377 281 W HA 0.237 4.896 4.660 -0.002 0.000 0.277 281 W C 0.822 177.332 176.519 -0.015 0.000 1.311 281 W CA 0.699 58.035 57.345 -0.014 0.000 1.703 281 W CB -0.222 29.226 29.460 -0.020 0.000 1.095 281 W HN 0.121 nan 8.180 nan 0.000 0.715 282 G N 0.815 109.640 108.800 0.042 0.000 2.305 282 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.287 282 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.287 282 G C 0.799 175.641 174.900 -0.097 0.000 1.036 282 G CA 0.012 45.078 45.100 -0.057 0.000 0.887 282 G HN 0.576 nan 8.290 nan 0.000 0.505 283 C N -2.502 116.798 119.300 -0.000 0.000 4.297 283 C HA -0.007 4.451 4.460 -0.002 0.000 0.290 283 C C 2.411 177.346 174.990 -0.092 0.000 1.444 283 C CA 1.521 60.545 59.018 0.010 0.000 1.982 283 C CB -1.658 26.073 27.740 -0.016 0.000 1.276 283 C HN 2.774 nan 8.230 nan 0.000 0.797 284 G N -1.263 107.324 108.800 -0.356 0.000 2.132 284 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.234 284 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.234 284 G C 0.126 174.545 174.900 -0.801 0.000 0.989 284 G CA 0.464 44.978 45.100 -0.975 0.000 0.676 284 G HN 0.706 nan 8.290 nan 0.000 0.522 285 M N -0.467 118.785 119.600 -0.580 0.000 2.414 285 M HA 0.419 4.898 4.480 -0.002 0.000 0.357 285 M C 1.688 177.769 176.300 -0.364 0.000 1.059 285 M CA 0.587 55.623 55.300 -0.441 0.000 0.959 285 M CB 1.120 33.567 32.600 -0.254 0.000 1.522 285 M HN 0.418 nan 8.290 nan 0.000 0.551 286 A N -0.951 121.637 122.820 -0.386 0.000 2.307 286 A HA 0.103 4.422 4.320 -0.002 0.000 0.218 286 A C 0.504 178.063 177.584 -0.043 0.000 1.228 286 A CA 0.140 52.079 52.037 -0.163 0.000 0.857 286 A CB -0.646 18.277 19.000 -0.127 0.000 0.897 286 A HN 0.659 nan 8.150 nan 0.000 0.495 287 H N -0.608 118.337 119.070 -0.208 0.000 2.791 287 H HA -0.117 4.438 4.556 -0.002 0.000 0.302 287 H C -0.592 174.704 175.328 -0.052 0.000 1.198 287 H CA 1.265 57.243 56.048 -0.118 0.000 1.145 287 H CB -1.457 28.262 29.762 -0.072 0.000 1.385 287 H HN 0.613 nan 8.280 nan 0.000 0.409 288 K N 1.689 122.099 120.400 0.017 0.000 2.296 288 K HA 0.215 4.534 4.320 -0.002 0.000 0.257 288 K C 0.276 177.026 176.600 0.250 0.000 1.088 288 K CA -0.203 56.175 56.287 0.152 0.000 0.980 288 K CB 0.963 33.600 32.500 0.230 0.000 1.430 288 K HN 0.039 nan 8.250 nan 0.000 0.441 289 T N 3.491 118.147 114.554 0.171 0.000 2.870 289 T HA 0.220 4.568 4.350 -0.002 0.000 0.300 289 T C 0.471 175.259 174.700 0.147 0.000 0.989 289 T CA -0.002 62.195 62.100 0.162 0.000 1.139 289 T CB 0.390 69.324 68.868 0.109 0.000 0.920 289 T HN 0.327 nan 8.240 nan 0.000 0.537 290 I N 3.715 124.369 120.570 0.140 0.000 2.362 290 I HA 0.422 4.590 4.170 -0.002 0.000 0.289 290 I C 0.320 176.469 176.117 0.054 0.000 0.994 290 I CA -0.695 60.651 61.300 0.077 0.000 1.158 290 I CB 1.292 39.309 38.000 0.028 0.000 1.315 290 I HN 0.386 nan 8.210 nan 0.000 0.451 291 K N 3.855 124.280 120.400 0.041 0.000 2.350 291 K HA 0.901 5.220 4.320 -0.002 0.000 0.241 291 K C -0.502 176.119 176.600 0.035 0.000 0.994 291 K CA -1.058 55.252 56.287 0.038 0.000 0.839 291 K CB 2.696 35.215 32.500 0.032 0.000 1.244 291 K HN 0.786 nan 8.250 nan 0.000 0.443 292 G N -0.165 108.663 108.800 0.047 0.000 2.617 292 G HA2 0.541 4.500 3.960 -0.002 0.000 0.305 292 G HA3 0.541 4.500 3.960 -0.002 0.000 0.305 292 G C -1.273 173.687 174.900 0.101 0.000 1.436 292 G CA -0.435 44.704 45.100 0.065 0.000 1.036 292 G HN 0.745 nan 8.290 nan 0.000 0.589 293 G N -0.017 108.861 108.800 0.131 0.000 2.632 293 G HA2 0.648 4.607 3.960 -0.002 0.000 0.292 293 G HA3 0.648 4.607 3.960 -0.002 0.000 0.292 293 G C -1.290 173.720 174.900 0.182 0.000 1.465 293 G CA -0.784 44.433 45.100 0.195 0.000 0.824 293 G HN 1.330 nan 8.290 nan 0.000 0.509 294 L N 1.419 122.706 121.223 0.107 0.000 2.461 294 L HA 0.520 4.859 4.340 -0.002 0.000 0.272 294 L C 1.362 178.172 176.870 -0.098 0.000 1.197 294 L CA -0.835 53.978 54.840 -0.043 0.000 0.836 294 L CB 0.368 42.365 42.059 -0.103 0.000 1.105 294 L HN 0.904 nan 8.230 nan 0.000 0.477 295 C N 4.170 123.362 119.300 -0.179 0.000 2.662 295 C HA 0.477 4.935 4.460 -0.002 0.000 0.420 295 C C -2.040 172.760 174.990 -0.316 0.000 1.314 295 C CA -1.380 57.473 59.018 -0.274 0.000 1.963 295 C CB -0.436 27.187 27.740 -0.195 0.000 2.686 295 C HN 0.772 nan 8.230 nan 0.000 0.609 296 P HA 0.541 nan 4.420 nan 0.000 0.274 296 P C 0.416 177.646 177.300 -0.116 0.000 1.231 296 P CA 0.545 63.507 63.100 -0.230 0.000 0.790 296 P CB 0.796 32.366 31.700 -0.218 0.000 0.951 297 G N -0.637 108.141 108.800 -0.036 0.000 3.183 297 G HA2 0.690 4.649 3.960 -0.002 0.000 0.247 297 G HA3 0.690 4.649 3.960 -0.002 0.000 0.247 297 G C -0.282 174.715 174.900 0.161 0.000 1.211 297 G CA -0.485 44.633 45.100 0.029 0.000 0.835 297 G HN 0.802 nan 8.290 nan 0.000 0.604 298 G N -1.160 107.769 108.800 0.216 0.000 2.796 298 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.571 298 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.571 298 G C 0.778 175.773 174.900 0.159 0.000 1.370 298 G CA 0.678 45.980 45.100 0.337 0.000 0.856 298 G HN 0.860 nan 8.290 nan 0.000 0.538 299 R N -0.458 120.097 120.500 0.091 0.000 2.066 299 R HA 0.016 4.354 4.340 -0.002 0.000 0.232 299 R C 2.778 179.098 176.300 0.034 0.000 1.131 299 R CA 2.079 58.211 56.100 0.053 0.000 0.955 299 R CB -0.376 29.946 30.300 0.038 0.000 0.851 299 R HN 0.631 nan 8.270 nan 0.000 0.432 300 L N 1.283 122.500 121.223 -0.011 0.000 2.012 300 L HA -0.160 4.179 4.340 -0.002 0.000 0.210 300 L C 2.501 179.388 176.870 0.029 0.000 1.073 300 L CA 1.911 56.748 54.840 -0.005 0.000 0.748 300 L CB -0.620 41.414 42.059 -0.043 0.000 0.891 300 L HN 0.111 nan 8.230 nan 0.000 0.431 301 R N 0.061 120.588 120.500 0.046 0.000 2.091 301 R HA -0.094 4.244 4.340 -0.002 0.000 0.238 301 R C 2.125 178.449 176.300 0.040 0.000 1.136 301 R CA 1.791 57.920 56.100 0.048 0.000 0.959 301 R CB -0.966 29.363 30.300 0.047 0.000 0.856 301 R HN 0.478 nan 8.270 nan 0.000 0.437 302 A N 0.500 123.346 122.820 0.044 0.000 1.902 302 A HA -0.158 4.160 4.320 -0.002 0.000 0.217 302 A C 2.022 179.630 177.584 0.041 0.000 1.181 302 A CA 1.741 53.801 52.037 0.040 0.000 0.623 302 A CB -0.500 18.532 19.000 0.053 0.000 0.818 302 A HN 0.554 nan 8.150 nan 0.000 0.443 303 E N -0.744 119.485 120.200 0.049 0.000 2.072 303 E HA -0.136 4.212 4.350 -0.002 0.000 0.191 303 E C 2.106 178.737 176.600 0.052 0.000 0.985 303 E CA 1.291 57.721 56.400 0.049 0.000 0.801 303 E CB -0.251 29.478 29.700 0.049 0.000 0.750 303 E HN 0.655 nan 8.360 nan 0.000 0.452 304 M N 0.456 120.089 119.600 0.055 0.000 2.117 304 M HA -0.151 4.328 4.480 -0.002 0.000 0.262 304 M C 2.268 178.619 176.300 0.084 0.000 1.065 304 M CA 1.328 56.672 55.300 0.073 0.000 1.114 304 M CB -0.171 32.471 32.600 0.071 0.000 1.361 304 M HN 0.119 nan 8.290 nan 0.000 0.408 305 L N -0.772 120.488 121.223 0.062 0.000 2.056 305 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 305 L C 2.685 179.572 176.870 0.028 0.000 1.078 305 L CA 1.091 55.956 54.840 0.041 0.000 0.749 305 L CB -0.777 41.267 42.059 -0.025 0.000 0.901 305 L HN 0.336 nan 8.230 nan 0.000 0.433 306 R N 0.616 121.129 120.500 0.021 0.000 2.096 306 R HA -0.213 4.126 4.340 -0.002 0.000 0.240 306 R C 1.784 178.087 176.300 0.005 0.000 1.139 306 R CA 2.226 58.332 56.100 0.010 0.000 0.952 306 R CB -0.230 30.079 30.300 0.015 0.000 0.854 306 R HN 0.325 nan 8.270 nan 0.000 0.436 307 D N 0.261 120.680 120.400 0.031 0.000 2.178 307 D HA -0.167 4.472 4.640 -0.002 0.000 0.201 307 D C 1.967 178.335 176.300 0.113 0.000 0.980 307 D CA 1.305 55.325 54.000 0.033 0.000 0.842 307 D CB -0.168 40.712 40.800 0.133 0.000 0.948 307 D HN 0.368 nan 8.370 nan 0.000 0.472 308 M N 0.069 119.759 119.600 0.150 0.000 2.159 308 M HA -0.131 4.347 4.480 -0.002 0.000 0.263 308 M C 2.191 178.576 176.300 0.141 0.000 1.063 308 M CA 0.847 56.262 55.300 0.191 0.000 1.110 308 M CB -0.012 32.707 32.600 0.199 0.000 1.374 308 M HN -0.085 nan 8.290 nan 0.000 0.411 309 V N -0.636 119.319 119.914 0.069 0.000 2.307 309 V HA -0.192 3.927 4.120 -0.002 0.000 0.245 309 V C 2.300 178.397 176.094 0.005 0.000 1.045 309 V CA 1.405 63.730 62.300 0.042 0.000 1.024 309 V CB -0.604 31.226 31.823 0.012 0.000 0.651 309 V HN 0.256 nan 8.190 nan 0.000 0.449 310 V N -1.109 118.756 119.914 -0.082 0.000 2.469 310 V HA -0.247 3.872 4.120 -0.002 0.000 0.251 310 V C 1.974 177.919 176.094 -0.250 0.000 1.064 310 V CA 1.833 64.005 62.300 -0.214 0.000 1.066 310 V CB -0.714 30.883 31.823 -0.377 0.000 0.667 310 V HN 0.606 nan 8.190 nan 0.000 0.461 311 Y N 0.081 120.407 120.300 0.044 0.000 2.462 311 Y HA 0.222 4.771 4.550 -0.002 0.000 0.293 311 Y C 1.174 177.102 175.900 0.047 0.000 1.195 311 Y CA -0.577 57.548 58.100 0.041 0.000 1.276 311 Y CB -1.361 37.122 38.460 0.038 0.000 1.082 311 Y HN 0.443 nan 8.280 nan 0.000 0.514 312 N N -0.508 118.280 118.700 0.148 0.000 2.735 312 N HA -0.221 4.517 4.740 -0.002 0.000 0.248 312 N C 0.747 176.336 175.510 0.132 0.000 1.083 312 N CA 0.261 53.387 53.050 0.126 0.000 0.703 312 N CB -0.396 38.157 38.487 0.110 0.000 1.005 312 N HN 0.158 nan 8.380 nan 0.000 0.550 313 R N -0.156 120.434 120.500 0.150 0.000 2.200 313 R HA 0.243 4.582 4.340 -0.002 0.000 0.208 313 R C 0.528 176.915 176.300 0.144 0.000 1.033 313 R CA 0.523 56.705 56.100 0.136 0.000 1.000 313 R CB 0.296 30.687 30.300 0.153 0.000 0.906 313 R HN 0.283 nan 8.270 nan 0.000 0.462 314 V N 0.874 120.886 119.914 0.164 0.000 2.924 314 V HA 0.195 4.314 4.120 -0.002 0.000 0.300 314 V C -1.957 174.260 176.094 0.204 0.000 1.227 314 V CA -1.080 61.338 62.300 0.197 0.000 0.954 314 V CB 2.692 34.651 31.823 0.226 0.000 1.055 314 V HN -0.039 nan 8.190 nan 0.000 0.429 315 D N 5.035 125.617 120.400 0.304 0.000 2.443 315 D HA 0.355 4.994 4.640 -0.002 0.000 0.221 315 D C 0.897 177.407 176.300 0.350 0.000 1.097 315 D CA -0.136 54.049 54.000 0.309 0.000 0.865 315 D CB 1.348 42.381 40.800 0.389 0.000 1.034 315 D HN 0.537 nan 8.370 nan 0.000 0.511 316 L N 2.522 123.866 121.223 0.203 0.000 2.395 316 L HA -0.080 4.258 4.340 -0.002 0.000 0.218 316 L C 2.369 179.323 176.870 0.140 0.000 1.130 316 L CA 0.514 55.450 54.840 0.160 0.000 0.826 316 L CB -0.324 41.771 42.059 0.060 0.000 0.941 316 L HN 0.374 nan 8.230 nan 0.000 0.451 317 S N -0.198 115.567 115.700 0.109 0.000 2.419 317 S HA -0.175 4.294 4.470 -0.002 0.000 0.235 317 S C 1.828 176.445 174.600 0.028 0.000 1.019 317 S CA 0.783 59.012 58.200 0.049 0.000 0.982 317 S CB -0.244 62.968 63.200 0.020 0.000 0.789 317 S HN 0.315 nan 8.310 nan 0.000 0.490 318 K N 1.339 121.768 120.400 0.049 0.000 2.442 318 K HA 0.198 4.517 4.320 -0.002 0.000 0.198 318 K C 1.780 178.418 176.600 0.063 0.000 1.042 318 K CA 0.467 56.741 56.287 -0.022 0.000 0.958 318 K CB -0.647 31.756 32.500 -0.162 0.000 0.766 318 K HN 0.488 nan 8.250 nan 0.000 0.474 319 L N 0.463 121.756 121.223 0.118 0.000 2.270 319 L HA 0.010 4.349 4.340 -0.002 0.000 0.210 319 L C 0.531 177.426 176.870 0.042 0.000 1.104 319 L CA 0.134 55.033 54.840 0.098 0.000 0.804 319 L CB 0.108 42.223 42.059 0.094 0.000 0.937 319 L HN -0.223 nan 8.230 nan 0.000 0.450 320 V N 0.730 120.657 119.914 0.021 0.000 2.372 320 V HA 0.037 4.156 4.120 -0.002 0.000 0.261 320 V C 1.277 177.370 176.094 -0.003 0.000 1.055 320 V CA 0.472 62.771 62.300 -0.002 0.000 0.930 320 V CB 0.722 32.533 31.823 -0.019 0.000 1.031 320 V HN 0.390 nan 8.190 nan 0.000 0.479 321 T N 0.675 115.253 114.554 0.040 0.000 3.023 321 T HA 0.174 4.522 4.350 -0.002 0.000 0.249 321 T C 0.481 175.214 174.700 0.055 0.000 1.050 321 T CA 0.273 62.422 62.100 0.082 0.000 1.088 321 T CB 0.108 69.091 68.868 0.190 0.000 0.946 321 T HN 0.585 nan 8.240 nan 0.000 0.480 322 H N 0.028 118.980 119.070 -0.197 0.000 2.538 322 H HA 0.771 5.326 4.556 -0.002 0.000 0.353 322 H C -1.242 173.814 175.328 -0.453 0.000 1.109 322 H CA -0.998 54.842 56.048 -0.346 0.000 1.192 322 H CB 2.049 31.561 29.762 -0.417 0.000 1.555 322 H HN 0.045 nan 8.280 nan 0.000 0.518 323 V N 4.137 123.789 119.914 -0.437 0.000 2.569 323 V HA 0.308 4.427 4.120 -0.002 0.000 0.301 323 V C -1.121 174.692 176.094 -0.468 0.000 1.044 323 V CA -0.831 61.227 62.300 -0.404 0.000 0.874 323 V CB 0.807 32.498 31.823 -0.219 0.000 1.002 323 V HN 0.605 nan 8.190 nan 0.000 0.424 324 Y N 2.223 122.386 120.300 -0.229 0.000 2.602 324 Y HA 0.739 5.287 4.550 -0.002 0.000 0.330 324 Y C 0.053 175.748 175.900 -0.341 0.000 1.114 324 Y CA -1.361 56.588 58.100 -0.253 0.000 1.182 324 Y CB 1.622 39.915 38.460 -0.279 0.000 1.305 324 Y HN 0.640 nan 8.280 nan 0.000 0.502 325 H N -0.607 118.611 119.070 0.246 0.000 2.667 325 H HA 0.622 5.177 4.556 -0.002 0.000 0.353 325 H C -0.376 175.145 175.328 0.323 0.000 1.072 325 H CA -0.595 55.587 56.048 0.223 0.000 1.214 325 H CB 1.833 31.681 29.762 0.143 0.000 1.600 325 H HN 0.863 nan 8.280 nan 0.000 0.527 326 G N 1.780 110.761 108.800 0.301 0.000 3.367 326 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.686 326 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.686 326 G C 0.098 175.077 174.900 0.131 0.000 1.146 326 G CA -0.482 44.725 45.100 0.179 0.000 0.913 326 G HN 0.600 nan 8.290 nan 0.000 0.554 327 F N 1.468 121.408 119.950 -0.016 0.000 2.111 327 F HA -0.179 4.347 4.527 -0.002 0.000 0.300 327 F C 2.256 178.019 175.800 -0.061 0.000 1.088 327 F CA 2.604 60.593 58.000 -0.019 0.000 1.243 327 F CB 0.234 39.219 39.000 -0.025 0.000 0.996 327 F HN 0.539 nan 8.300 nan 0.000 0.483 328 D N -1.262 119.157 120.400 0.031 0.000 2.351 328 D HA -0.185 4.454 4.640 -0.002 0.000 0.216 328 D C 1.633 177.801 176.300 -0.220 0.000 0.968 328 D CA 1.284 55.206 54.000 -0.131 0.000 0.899 328 D CB -0.538 40.118 40.800 -0.239 0.000 0.907 328 D HN 0.555 nan 8.370 nan 0.000 0.514 329 H N -0.228 118.752 119.070 -0.150 0.000 2.555 329 H HA 0.122 4.677 4.556 -0.002 0.000 0.269 329 H C 2.150 177.288 175.328 -0.316 0.000 0.988 329 H CA -0.214 55.682 56.048 -0.253 0.000 1.178 329 H CB 0.302 29.906 29.762 -0.263 0.000 1.373 329 H HN 0.106 nan 8.280 nan 0.000 0.588 330 I N 0.825 121.222 120.570 -0.288 0.000 2.113 330 I HA -0.359 3.809 4.170 -0.002 0.000 0.242 330 I C 2.597 178.363 176.117 -0.585 0.000 1.064 330 I CA 1.789 62.757 61.300 -0.554 0.000 1.320 330 I CB -0.264 37.230 38.000 -0.843 0.000 1.028 330 I HN 0.441 nan 8.210 nan 0.000 0.406 331 E N 1.009 120.817 120.200 -0.653 0.000 2.058 331 E HA -0.323 4.026 4.350 -0.002 0.000 0.194 331 E C 2.143 178.568 176.600 -0.292 0.000 0.997 331 E CA 1.831 57.805 56.400 -0.710 0.000 0.801 331 E CB -0.132 29.190 29.700 -0.631 0.000 0.746 331 E HN 0.483 nan 8.360 nan 0.000 0.450 332 E N -0.152 119.918 120.200 -0.216 0.000 2.085 332 E HA -0.237 4.112 4.350 -0.002 0.000 0.194 332 E C 1.953 178.481 176.600 -0.119 0.000 0.994 332 E CA 1.103 57.411 56.400 -0.153 0.000 0.801 332 E CB -0.186 29.395 29.700 -0.199 0.000 0.743 332 E HN 0.360 nan 8.360 nan 0.000 0.453 333 A N 1.115 123.863 122.820 -0.121 0.000 1.877 333 A HA -0.182 4.136 4.320 -0.002 0.000 0.216 333 A C 2.160 179.728 177.584 -0.027 0.000 1.186 333 A CA 1.401 53.445 52.037 0.011 0.000 0.620 333 A CB -0.741 18.279 19.000 0.034 0.000 0.822 333 A HN 0.393 nan 8.150 nan 0.000 0.443 334 L N -0.218 120.962 121.223 -0.072 0.000 2.131 334 L HA -0.098 4.241 4.340 -0.002 0.000 0.210 334 L C 2.186 179.064 176.870 0.013 0.000 1.092 334 L CA 1.469 56.314 54.840 0.009 0.000 0.759 334 L CB -0.387 41.726 42.059 0.090 0.000 0.903 334 L HN 0.415 nan 8.230 nan 0.000 0.435 335 L N -1.438 119.779 121.223 -0.009 0.000 2.093 335 L HA -0.221 4.117 4.340 -0.002 0.000 0.208 335 L C 2.424 179.266 176.870 -0.048 0.000 1.085 335 L CA 1.041 55.863 54.840 -0.029 0.000 0.755 335 L CB -0.570 41.476 42.059 -0.022 0.000 0.904 335 L HN 0.300 nan 8.230 nan 0.000 0.435 336 L N -1.089 120.112 121.223 -0.036 0.000 2.131 336 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 336 L C 2.561 179.389 176.870 -0.069 0.000 1.092 336 L CA 0.894 55.703 54.840 -0.052 0.000 0.759 336 L CB -0.512 41.512 42.059 -0.058 0.000 0.903 336 L HN 0.357 nan 8.230 nan 0.000 0.435 337 M N -0.328 119.237 119.600 -0.058 0.000 2.549 337 M HA -0.148 4.331 4.480 -0.002 0.000 0.260 337 M C 2.044 178.308 176.300 -0.060 0.000 1.076 337 M CA 1.399 56.666 55.300 -0.056 0.000 1.090 337 M CB -0.737 31.843 32.600 -0.034 0.000 1.418 337 M HN 0.260 nan 8.290 nan 0.000 0.486 338 K N -0.023 120.328 120.400 -0.081 0.000 2.214 338 K HA -0.053 4.266 4.320 -0.002 0.000 0.201 338 K C 1.213 177.759 176.600 -0.090 0.000 1.049 338 K CA 0.568 56.785 56.287 -0.115 0.000 0.978 338 K CB 0.435 32.801 32.500 -0.223 0.000 0.842 338 K HN 0.083 nan 8.250 nan 0.000 0.474 339 D N 1.323 121.676 120.400 -0.077 0.000 2.117 339 D HA -0.112 4.527 4.640 -0.002 0.000 0.198 339 D C -0.023 176.254 176.300 -0.039 0.000 0.982 339 D CA 0.839 54.807 54.000 -0.054 0.000 0.828 339 D CB 0.146 40.921 40.800 -0.042 0.000 0.967 339 D HN -0.007 nan 8.370 nan 0.000 0.464 340 K N 1.078 121.451 120.400 -0.045 0.000 3.585 340 K HA -0.098 4.220 4.320 -0.002 0.000 0.275 340 K C -2.448 174.138 176.600 -0.024 0.000 1.026 340 K CA 0.144 56.408 56.287 -0.038 0.000 0.800 340 K CB -1.666 30.821 32.500 -0.022 0.000 1.401 340 K HN 0.317 nan 8.250 nan 0.000 0.453 341 P HA 0.064 nan 4.420 nan 0.000 0.271 341 P C 0.887 178.194 177.300 0.011 0.000 1.226 341 P CA -0.214 62.887 63.100 0.002 0.000 0.765 341 P CB 0.780 32.495 31.700 0.024 0.000 0.835 342 K N 2.072 122.482 120.400 0.017 0.000 2.397 342 K HA -0.189 4.130 4.320 -0.002 0.000 0.202 342 K C 0.840 177.459 176.600 0.031 0.000 1.043 342 K CA 1.598 57.897 56.287 0.021 0.000 0.934 342 K CB -0.541 31.968 32.500 0.016 0.000 0.743 342 K HN 0.661 nan 8.250 nan 0.000 0.485 343 D N -0.363 120.069 120.400 0.054 0.000 2.501 343 D HA 0.058 4.697 4.640 -0.002 0.000 0.226 343 D C 0.051 176.439 176.300 0.147 0.000 1.198 343 D CA -0.418 53.630 54.000 0.081 0.000 0.830 343 D CB -0.319 40.528 40.800 0.078 0.000 1.014 343 D HN -0.024 nan 8.370 nan 0.000 0.496 344 L N -0.080 121.177 121.223 0.057 0.000 2.346 344 L HA 0.507 4.846 4.340 -0.002 0.000 0.274 344 L C -0.141 176.709 176.870 -0.034 0.000 1.007 344 L CA -0.592 54.223 54.840 -0.042 0.000 0.818 344 L CB 1.965 43.869 42.059 -0.258 0.000 1.284 344 L HN -0.091 nan 8.230 nan 0.000 0.424 345 I N 1.069 121.621 120.570 -0.030 0.000 3.664 345 I HA 0.299 4.468 4.170 -0.002 0.000 0.251 345 I C -0.081 176.014 176.117 -0.037 0.000 1.134 345 I CA -0.331 60.964 61.300 -0.009 0.000 1.520 345 I CB 0.322 38.340 38.000 0.030 0.000 1.638 345 I HN 0.394 nan 8.210 nan 0.000 0.431 346 K N 1.305 121.683 120.400 -0.037 0.000 2.508 346 K HA 0.762 5.081 4.320 -0.002 0.000 0.260 346 K C -1.434 175.123 176.600 -0.072 0.000 0.949 346 K CA -0.480 55.776 56.287 -0.052 0.000 0.834 346 K CB 2.769 35.253 32.500 -0.026 0.000 1.365 346 K HN 0.177 nan 8.250 nan 0.000 0.437 347 A N 0.986 123.750 122.820 -0.094 0.000 2.386 347 A HA 0.751 5.070 4.320 -0.002 0.000 0.311 347 A C -0.788 176.736 177.584 -0.099 0.000 1.068 347 A CA -0.729 51.232 52.037 -0.126 0.000 0.743 347 A CB 1.288 20.182 19.000 -0.177 0.000 1.258 347 A HN 0.415 nan 8.150 nan 0.000 0.429 348 V N -0.341 119.493 119.914 -0.133 0.000 2.735 348 V HA 0.828 4.947 4.120 -0.002 0.000 0.310 348 V C -0.725 175.306 176.094 -0.105 0.000 1.061 348 V CA -0.774 61.472 62.300 -0.091 0.000 0.913 348 V CB 1.401 33.179 31.823 -0.076 0.000 1.005 348 V HN 0.656 nan 8.190 nan 0.000 0.428 349 V N 5.713 125.599 119.914 -0.047 0.000 2.334 349 V HA 0.461 4.580 4.120 -0.002 0.000 0.281 349 V C 0.072 176.144 176.094 -0.037 0.000 1.016 349 V CA -0.275 62.011 62.300 -0.023 0.000 0.832 349 V CB 1.139 32.954 31.823 -0.014 0.000 0.999 349 V HN 0.796 nan 8.190 nan 0.000 0.439 350 I N 6.086 126.594 120.570 -0.102 0.000 2.352 350 I HA 0.281 4.450 4.170 -0.002 0.000 0.290 350 I C 0.405 176.566 176.117 0.074 0.000 1.036 350 I CA -0.126 61.152 61.300 -0.036 0.000 1.336 350 I CB 0.857 38.796 38.000 -0.103 0.000 1.407 350 I HN 0.405 nan 8.210 nan 0.000 0.497 351 L N 0.000 121.296 121.223 0.121 0.000 2.949 351 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 351 L CA 0.000 54.945 54.840 0.175 0.000 0.813 351 L CB 0.000 42.192 42.059 0.222 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502