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 3ftn_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLSIG KVGWIEKEKP APGPFDAIVR PLAVAPCTSD IHTVFEGAIG DATA SEQUENCE ERHNMILGHE AVGEVVEVGS EVKDFKPGDR VVVPAITPDW RTSEVQRGYH DATA SEQUENCE QHSGGMLAGW KFSNVKDGVF GEFFHVNDAD MNLAHLPKEI PLEAAVMIPD DATA SEQUENCE MMTTGFHGAE LADIEMGSSV VVIGIGAVGL MGIAGAKLRG AGRIIGVGSR DATA SEQUENCE PICVEAAKFY GATDILNYKN GHIVDQVMKL TNGKGVDRVI MAGGGSETLS DATA SEQUENCE QAVKMVKPGG IISNINYHGS GDALLIPRVE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RMERLIDLVF YKRVDPSKLV THVFRGFDNI EKAFMLMKDK PKDLIKPVVI DATA SEQUENCE LA 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 0.000 176.428 176.300 0.214 0.000 1.140 1 M CA 0.000 55.416 55.300 0.193 0.000 0.988 1 M CB 0.000 32.768 32.600 0.281 0.000 1.302 2 K N 1.138 121.689 120.400 0.252 0.000 2.118 2 K HA 0.870 5.183 4.320 -0.010 0.000 0.267 2 K C -0.166 176.771 176.600 0.561 0.000 0.991 2 K CA -0.133 56.387 56.287 0.389 0.000 0.916 2 K CB 1.877 34.629 32.500 0.419 0.000 1.041 2 K HN 0.907 nan 8.250 nan 0.000 0.455 3 G N 0.993 110.128 108.800 0.558 0.000 2.718 3 G HA2 0.428 4.382 3.960 -0.010 0.000 0.295 3 G HA3 0.428 4.382 3.960 -0.010 0.000 0.295 3 G C -1.890 173.155 174.900 0.241 0.000 1.421 3 G CA -0.655 44.734 45.100 0.482 0.000 0.902 3 G HN 0.333 nan 8.290 nan 0.000 0.501 4 F N 2.118 121.866 119.950 -0.337 0.000 2.390 4 F HA 0.699 5.220 4.527 -0.011 0.000 0.361 4 F C 0.390 175.947 175.800 -0.405 0.000 1.124 4 F CA -0.517 56.970 58.000 -0.855 0.000 1.149 4 F CB 0.848 38.999 39.000 -1.415 0.000 1.160 4 F HN 0.650 nan 8.300 nan 0.000 0.501 5 A N 6.907 129.250 122.820 -0.796 0.000 2.384 5 A HA 0.621 4.935 4.320 -0.010 0.000 0.312 5 A C -0.841 176.366 177.584 -0.628 0.000 1.113 5 A CA -1.018 50.718 52.037 -0.502 0.000 0.779 5 A CB 1.310 20.158 19.000 -0.252 0.000 1.307 5 A HN 0.834 nan 8.150 nan 0.000 0.436 6 M N 2.850 122.209 119.600 -0.402 0.000 2.156 6 M HA 0.273 4.747 4.480 -0.010 0.000 0.345 6 M C -0.543 175.605 176.300 -0.253 0.000 1.398 6 M CA -0.143 54.950 55.300 -0.346 0.000 1.148 6 M CB -0.078 32.378 32.600 -0.240 0.000 1.663 6 M HN 0.703 nan 8.290 nan 0.000 0.464 7 L N 3.453 124.530 121.223 -0.243 0.000 2.209 7 L HA 0.158 4.491 4.340 -0.010 0.000 0.207 7 L C 0.815 177.631 176.870 -0.089 0.000 1.094 7 L CA 0.203 54.966 54.840 -0.128 0.000 0.790 7 L CB -0.526 41.467 42.059 -0.111 0.000 0.932 7 L HN 0.885 nan 8.230 nan 0.000 0.447 8 S N -1.795 113.805 115.700 -0.168 0.000 2.645 8 S HA 0.311 4.775 4.470 -0.010 0.000 0.268 8 S C -0.667 173.810 174.600 -0.205 0.000 1.110 8 S CA -1.007 57.066 58.200 -0.210 0.000 0.823 8 S CB 0.523 63.666 63.200 -0.095 0.000 1.091 8 S HN 0.006 nan 8.310 nan 0.000 0.466 9 I N 2.209 122.666 120.570 -0.189 0.000 2.906 9 I HA 0.308 4.472 4.170 -0.010 0.000 0.301 9 I C 1.693 177.724 176.117 -0.144 0.000 1.221 9 I CA 1.906 63.111 61.300 -0.157 0.000 1.435 9 I CB -0.232 37.710 38.000 -0.097 0.000 1.345 9 I HN 1.392 nan 8.210 nan 0.000 0.558 10 G N 4.851 113.512 108.800 -0.233 0.000 2.176 10 G HA2 -0.257 3.697 3.960 -0.010 0.000 0.253 10 G HA3 -0.257 3.697 3.960 -0.010 0.000 0.253 10 G C 0.147 174.953 174.900 -0.158 0.000 0.979 10 G CA -0.208 44.798 45.100 -0.156 0.000 0.641 10 G HN 0.584 nan 8.290 nan 0.000 0.530 11 K N 0.105 120.365 120.400 -0.234 0.000 2.471 11 K HA 0.655 4.969 4.320 -0.010 0.000 0.252 11 K C -0.181 176.263 176.600 -0.261 0.000 0.938 11 K CA -0.458 55.735 56.287 -0.158 0.000 0.796 11 K CB 3.177 35.619 32.500 -0.096 0.000 1.161 11 K HN 0.674 nan 8.250 nan 0.000 0.425 12 V N -1.589 118.176 119.914 -0.248 0.000 3.074 12 V HA 1.015 5.129 4.120 -0.010 0.000 0.314 12 V C -0.166 175.657 176.094 -0.451 0.000 1.117 12 V CA -0.600 61.405 62.300 -0.492 0.000 1.014 12 V CB 1.826 33.230 31.823 -0.698 0.000 1.057 12 V HN 0.905 nan 8.190 nan 0.000 0.438 13 G N 0.067 108.424 108.800 -0.739 0.000 2.368 13 G HA2 0.434 4.388 3.960 -0.010 0.000 0.293 13 G HA3 0.434 4.388 3.960 -0.010 0.000 0.293 13 G C -2.069 172.544 174.900 -0.478 0.000 1.467 13 G CA -0.908 43.936 45.100 -0.426 0.000 0.804 13 G HN 0.906 nan 8.290 nan 0.000 0.535 14 W N 0.450 121.734 121.300 -0.027 0.000 2.216 14 W HA 0.584 5.240 4.660 -0.007 0.000 0.326 14 W C 1.017 177.539 176.519 0.005 0.000 1.319 14 W CA -0.013 57.358 57.345 0.044 0.000 1.213 14 W CB 0.827 30.352 29.460 0.110 0.000 1.171 14 W HN 0.560 nan 8.180 nan 0.000 0.557 15 I N -1.457 119.265 120.570 0.253 0.000 3.264 15 I HA 0.583 4.747 4.170 -0.010 0.000 0.315 15 I C -0.588 175.649 176.117 0.199 0.000 1.154 15 I CA -1.454 59.943 61.300 0.162 0.000 0.962 15 I CB 2.219 40.260 38.000 0.068 0.000 1.265 15 I HN 0.138 nan 8.210 nan 0.000 0.463 16 E N 2.371 122.656 120.200 0.142 0.000 2.171 16 E HA 0.520 4.864 4.350 -0.010 0.000 0.271 16 E C -1.321 175.348 176.600 0.114 0.000 0.916 16 E CA -0.666 55.817 56.400 0.137 0.000 0.774 16 E CB 2.448 32.212 29.700 0.106 0.000 1.128 16 E HN 0.473 nan 8.360 nan 0.000 0.403 17 K N 1.412 121.889 120.400 0.129 0.000 2.444 17 K HA 0.220 4.534 4.320 -0.010 0.000 0.252 17 K C -0.480 176.186 176.600 0.110 0.000 0.993 17 K CA -0.788 55.565 56.287 0.110 0.000 0.847 17 K CB 2.153 34.726 32.500 0.122 0.000 1.340 17 K HN 0.560 nan 8.250 nan 0.000 0.446 18 E N 1.577 121.829 120.200 0.087 0.000 2.354 18 E HA 0.078 4.422 4.350 -0.010 0.000 0.269 18 E C -0.583 176.075 176.600 0.097 0.000 1.036 18 E CA -0.555 55.891 56.400 0.077 0.000 0.876 18 E CB 1.046 30.776 29.700 0.050 0.000 1.009 18 E HN 0.282 nan 8.360 nan 0.000 0.416 19 K N 3.811 124.264 120.400 0.088 0.000 2.447 19 K HA 0.100 4.413 4.320 -0.010 0.000 0.281 19 K C -2.080 174.552 176.600 0.053 0.000 1.031 19 K CA -1.263 55.074 56.287 0.084 0.000 1.019 19 K CB 0.206 32.697 32.500 -0.015 0.000 0.918 19 K HN 0.377 nan 8.250 nan 0.000 0.476 20 P HA 0.120 nan 4.420 nan 0.000 0.272 20 P C -1.496 175.850 177.300 0.077 0.000 1.223 20 P CA -0.461 62.706 63.100 0.111 0.000 0.784 20 P CB 1.361 33.184 31.700 0.205 0.000 0.923 21 A N 2.760 125.639 122.820 0.098 0.000 2.355 21 A HA 0.767 5.081 4.320 -0.010 0.000 0.324 21 A C -2.590 175.091 177.584 0.160 0.000 1.117 21 A CA -1.632 50.448 52.037 0.072 0.000 0.785 21 A CB 0.534 19.552 19.000 0.030 0.000 1.254 21 A HN 0.386 nan 8.150 nan 0.000 0.453 22 P HA 0.444 nan 4.420 nan 0.000 0.288 22 P C 0.370 177.724 177.300 0.089 0.000 1.267 22 P CA -0.011 63.134 63.100 0.074 0.000 0.815 22 P CB 1.326 33.005 31.700 -0.035 0.000 0.989 23 G N 2.312 111.199 108.800 0.145 0.000 2.588 23 G HA2 0.247 4.200 3.960 -0.010 0.000 0.278 23 G HA3 0.247 4.200 3.960 -0.010 0.000 0.278 23 G C -1.688 173.222 174.900 0.017 0.000 1.307 23 G CA -1.223 43.939 45.100 0.103 0.000 1.016 23 G HN 0.261 nan 8.290 nan 0.000 0.503 24 P HA -0.027 nan 4.420 nan 0.000 0.219 24 P C 0.804 177.841 177.300 -0.438 0.000 1.146 24 P CA 1.105 64.023 63.100 -0.304 0.000 0.808 24 P CB 0.051 31.459 31.700 -0.487 0.000 0.779 25 F N -1.695 118.274 119.950 0.032 0.000 2.653 25 F HA 0.184 4.705 4.527 -0.010 0.000 0.304 25 F C 0.748 176.554 175.800 0.009 0.000 1.092 25 F CA -0.194 57.825 58.000 0.030 0.000 1.279 25 F CB -0.108 38.919 39.000 0.046 0.000 1.044 25 F HN -0.184 nan 8.300 nan 0.000 0.564 26 D N 0.212 120.668 120.400 0.092 0.000 2.442 26 D HA 0.669 5.303 4.640 -0.010 0.000 0.254 26 D C -0.334 175.897 176.300 -0.115 0.000 1.069 26 D CA -0.445 53.530 54.000 -0.042 0.000 1.017 26 D CB 1.809 42.527 40.800 -0.137 0.000 1.172 26 D HN -0.018 nan 8.370 nan 0.000 0.561 27 A N 0.494 123.180 122.820 -0.222 0.000 2.414 27 A HA 0.579 4.892 4.320 -0.010 0.000 0.306 27 A C -0.996 176.449 177.584 -0.232 0.000 1.054 27 A CA -0.676 51.253 52.037 -0.180 0.000 0.724 27 A CB 1.045 19.953 19.000 -0.152 0.000 1.267 27 A HN 0.374 nan 8.150 nan 0.000 0.418 28 I N 2.378 122.852 120.570 -0.160 0.000 2.353 28 I HA 0.483 4.646 4.170 -0.010 0.000 0.293 28 I C -0.288 175.730 176.117 -0.164 0.000 0.992 28 I CA -0.432 60.785 61.300 -0.139 0.000 1.268 28 I CB 0.906 38.839 38.000 -0.112 0.000 1.387 28 I HN 0.293 nan 8.210 nan 0.000 0.478 29 V N 6.748 126.469 119.914 -0.323 0.000 2.823 29 V HA 0.500 4.613 4.120 -0.010 0.000 0.312 29 V C 0.092 175.939 176.094 -0.411 0.000 1.072 29 V CA -0.962 61.071 62.300 -0.444 0.000 0.937 29 V CB 2.921 34.302 31.823 -0.736 0.000 1.013 29 V HN 0.658 nan 8.190 nan 0.000 0.430 30 R N 4.168 124.568 120.500 -0.166 0.000 2.295 30 R HA 0.467 4.801 4.340 -0.010 0.000 0.324 30 R C -2.669 173.619 176.300 -0.019 0.000 0.968 30 R CA -1.944 54.087 56.100 -0.115 0.000 0.837 30 R CB 1.946 32.210 30.300 -0.059 0.000 1.133 30 R HN 0.443 nan 8.270 nan 0.000 0.450 31 P HA 0.050 nan 4.420 nan 0.000 0.276 31 P C -0.067 177.319 177.300 0.143 0.000 1.235 31 P CA 0.085 63.351 63.100 0.276 0.000 0.772 31 P CB 0.907 32.834 31.700 0.378 0.000 0.871 32 L N 1.636 122.938 121.223 0.132 0.000 2.425 32 L HA 0.380 4.713 4.340 -0.010 0.000 0.215 32 L C 1.045 177.976 176.870 0.102 0.000 1.065 32 L CA 0.516 55.412 54.840 0.094 0.000 0.842 32 L CB 0.036 42.141 42.059 0.077 0.000 1.033 32 L HN 0.394 nan 8.230 nan 0.000 0.474 33 A N 0.116 123.006 122.820 0.115 0.000 2.547 33 A HA 0.666 4.980 4.320 -0.010 0.000 0.297 33 A C -1.003 176.650 177.584 0.116 0.000 1.056 33 A CA -0.441 51.658 52.037 0.104 0.000 0.688 33 A CB 1.762 20.807 19.000 0.075 0.000 1.282 33 A HN -0.091 nan 8.150 nan 0.000 0.400 34 V N -2.016 117.972 119.914 0.124 0.000 3.181 34 V HA 1.057 5.170 4.120 -0.010 0.000 0.308 34 V C -0.234 175.946 176.094 0.143 0.000 1.214 34 V CA -0.390 62.001 62.300 0.152 0.000 1.053 34 V CB 1.292 33.284 31.823 0.283 0.000 1.069 34 V HN 2.497 nan 8.190 nan 0.000 0.441 35 A N 1.832 124.752 122.820 0.168 0.000 2.572 35 A HA 1.048 5.362 4.320 -0.010 0.000 0.295 35 A C -3.297 174.412 177.584 0.208 0.000 1.072 35 A CA -1.604 50.512 52.037 0.131 0.000 0.691 35 A CB 2.157 21.184 19.000 0.045 0.000 1.291 35 A HN 0.777 nan 8.150 nan 0.000 0.404 36 P HA 0.574 nan 4.420 nan 0.000 0.287 36 P C -0.788 176.527 177.300 0.025 0.000 1.270 36 P CA -0.554 62.695 63.100 0.248 0.000 0.844 36 P CB 1.438 33.260 31.700 0.205 0.000 1.068 37 C N 1.873 121.154 119.300 -0.032 0.000 2.493 37 C HA 0.404 4.858 4.460 -0.010 0.000 0.326 37 C C 2.267 177.234 174.990 -0.039 0.000 1.200 37 C CA 0.253 59.240 59.018 -0.052 0.000 1.739 37 C CB 0.488 28.190 27.740 -0.064 0.000 2.300 37 C HN 0.847 nan 8.230 nan 0.000 0.500 38 T N 1.250 115.763 114.554 -0.070 0.000 2.897 38 T HA -0.171 4.173 4.350 -0.010 0.000 0.271 38 T C 1.613 176.200 174.700 -0.188 0.000 1.084 38 T CA 2.074 64.069 62.100 -0.176 0.000 1.123 38 T CB -0.530 68.227 68.868 -0.184 0.000 0.865 38 T HN 1.013 nan 8.240 nan 0.000 0.496 39 S N 1.833 117.596 115.700 0.106 0.000 2.382 39 S HA -0.157 4.306 4.470 -0.010 0.000 0.228 39 S C 1.670 176.540 174.600 0.450 0.000 1.027 39 S CA 1.196 59.666 58.200 0.450 0.000 0.991 39 S CB -0.636 62.832 63.200 0.448 0.000 0.823 39 S HN 0.432 nan 8.310 nan 0.000 0.469 40 D N 1.562 122.168 120.400 0.344 0.000 2.178 40 D HA 0.033 4.667 4.640 -0.010 0.000 0.202 40 D C 1.881 178.381 176.300 0.332 0.000 0.974 40 D CA 0.600 54.832 54.000 0.388 0.000 0.841 40 D CB -0.243 40.826 40.800 0.448 0.000 0.953 40 D HN 0.337 nan 8.370 nan 0.000 0.478 41 I N 0.535 121.193 120.570 0.148 0.000 2.179 41 I HA -0.220 3.943 4.170 -0.010 0.000 0.242 41 I C 2.067 178.340 176.117 0.261 0.000 1.088 41 I CA 1.324 62.741 61.300 0.195 0.000 1.357 41 I CB -1.380 36.567 38.000 -0.088 0.000 1.051 41 I HN 0.226 nan 8.210 nan 0.000 0.409 42 H N 0.285 119.441 119.070 0.142 0.000 2.319 42 H HA -0.185 4.371 4.556 0.001 0.000 0.297 42 H C 2.395 177.794 175.328 0.120 0.000 1.097 42 H CA 2.161 58.229 56.048 0.033 0.000 1.285 42 H CB -0.123 29.466 29.762 -0.289 0.000 1.368 42 H HN 0.423 nan 8.280 nan 0.000 0.495 43 T N -0.848 113.915 114.554 0.349 0.000 2.857 43 T HA -0.084 4.260 4.350 -0.010 0.000 0.266 43 T C 2.156 176.916 174.700 0.100 0.000 1.048 43 T CA 1.183 63.434 62.100 0.253 0.000 1.139 43 T CB -0.609 68.433 68.868 0.289 0.000 0.874 43 T HN 0.092 nan 8.240 nan 0.000 0.455 44 V N -0.018 119.934 119.914 0.063 0.000 2.302 44 V HA 0.126 4.240 4.120 -0.010 0.000 0.243 44 V C 2.216 178.118 176.094 -0.321 0.000 1.036 44 V CA 1.468 63.642 62.300 -0.210 0.000 1.020 44 V CB -0.645 30.943 31.823 -0.392 0.000 0.657 44 V HN 0.481 nan 8.190 nan 0.000 0.453 45 F N -0.249 119.764 119.950 0.104 0.000 2.746 45 F HA 0.200 4.717 4.527 -0.017 0.000 0.297 45 F C 2.067 177.900 175.800 0.055 0.000 1.113 45 F CA 0.405 58.448 58.000 0.071 0.000 1.367 45 F CB 0.082 39.120 39.000 0.064 0.000 1.111 45 F HN 0.159 nan 8.300 nan 0.000 0.590 46 E N -0.669 119.652 120.200 0.201 0.000 2.511 46 E HA 0.220 4.564 4.350 -0.010 0.000 0.209 46 E C 1.467 178.107 176.600 0.068 0.000 0.986 46 E CA 0.343 56.815 56.400 0.121 0.000 0.974 46 E CB 0.565 30.324 29.700 0.098 0.000 1.030 46 E HN 0.233 nan 8.360 nan 0.000 0.490 47 G N 1.718 110.554 108.800 0.060 0.000 2.249 47 G HA2 -0.379 3.575 3.960 -0.010 0.000 0.273 47 G HA3 -0.379 3.575 3.960 -0.010 0.000 0.273 47 G C 0.992 175.925 174.900 0.055 0.000 1.036 47 G CA 0.412 45.531 45.100 0.032 0.000 0.824 47 G HN 0.404 nan 8.290 nan 0.000 0.504 48 A N -0.327 122.552 122.820 0.099 0.000 2.070 48 A HA 0.287 4.601 4.320 -0.010 0.000 0.220 48 A C 1.920 179.607 177.584 0.172 0.000 1.159 48 A CA 1.716 53.824 52.037 0.118 0.000 0.656 48 A CB -0.286 18.773 19.000 0.098 0.000 0.800 48 A HN 1.647 nan 8.150 nan 0.000 0.453 49 I N -5.827 114.833 120.570 0.150 0.000 3.376 49 I HA 0.599 4.763 4.170 -0.010 0.000 0.326 49 I C 0.406 176.529 176.117 0.009 0.000 1.538 49 I CA -0.102 61.252 61.300 0.090 0.000 0.989 49 I CB 0.103 38.153 38.000 0.083 0.000 1.413 49 I HN 0.401 nan 8.210 nan 0.000 0.547 50 G N 1.953 110.756 108.800 0.005 0.000 2.661 50 G HA2 -0.157 3.797 3.960 -0.010 0.000 0.685 50 G HA3 -0.157 3.797 3.960 -0.010 0.000 0.685 50 G C -0.760 174.104 174.900 -0.059 0.000 1.298 50 G CA -0.278 44.805 45.100 -0.029 0.000 0.855 50 G HN 0.698 nan 8.290 nan 0.000 0.560 51 E N -0.023 120.128 120.200 -0.083 0.000 2.374 51 E HA 0.715 5.059 4.350 -0.010 0.000 0.260 51 E C 0.512 176.996 176.600 -0.192 0.000 1.101 51 E CA -0.229 56.081 56.400 -0.150 0.000 0.907 51 E CB 0.545 30.153 29.700 -0.153 0.000 1.014 51 E HN 0.603 nan 8.360 nan 0.000 0.427 52 R N 1.707 122.022 120.500 -0.308 0.000 2.739 52 R HA 0.397 4.731 4.340 -0.010 0.000 0.271 52 R C -1.055 174.963 176.300 -0.471 0.000 1.010 52 R CA -0.789 55.143 56.100 -0.280 0.000 0.897 52 R CB 1.508 31.702 30.300 -0.177 0.000 1.236 52 R HN 0.675 nan 8.270 nan 0.000 0.466 53 H N 1.735 120.765 119.070 -0.067 0.000 2.744 53 H HA 0.267 4.818 4.556 -0.008 0.000 0.339 53 H C -0.241 175.046 175.328 -0.068 0.000 1.004 53 H CA -0.595 55.414 56.048 -0.066 0.000 1.257 53 H CB 1.522 31.254 29.762 -0.050 0.000 1.552 53 H HN 0.482 nan 8.280 nan 0.000 0.522 54 N N 1.519 120.236 118.700 0.028 0.000 2.716 54 N HA -0.217 4.517 4.740 -0.010 0.000 0.250 54 N C -0.043 175.448 175.510 -0.032 0.000 1.033 54 N CA 0.610 53.649 53.050 -0.018 0.000 0.727 54 N CB -0.775 37.720 38.487 0.013 0.000 0.950 54 N HN 0.667 nan 8.380 nan 0.000 0.541 55 M N 0.952 120.513 119.600 -0.065 0.000 2.084 55 M HA 0.260 4.734 4.480 -0.010 0.000 0.351 55 M C 0.198 176.454 176.300 -0.073 0.000 1.240 55 M CA -0.452 54.816 55.300 -0.054 0.000 1.083 55 M CB 0.442 33.003 32.600 -0.066 0.000 1.593 55 M HN 0.060 nan 8.290 nan 0.000 0.463 56 I N 5.576 126.130 120.570 -0.026 0.000 2.710 56 I HA -0.072 4.092 4.170 -0.010 0.000 0.286 56 I C 0.098 176.187 176.117 -0.047 0.000 1.181 56 I CA 0.117 61.404 61.300 -0.021 0.000 1.430 56 I CB 0.355 38.394 38.000 0.065 0.000 1.367 56 I HN 0.694 nan 8.210 nan 0.000 0.577 57 L N 4.985 126.171 121.223 -0.063 0.000 2.488 57 L HA 0.680 5.014 4.340 -0.010 0.000 0.249 57 L C 0.641 177.155 176.870 -0.593 0.000 1.151 57 L CA -0.377 54.389 54.840 -0.122 0.000 0.806 57 L CB 0.602 42.674 42.059 0.022 0.000 1.261 57 L HN 0.841 nan 8.230 nan 0.000 0.484 58 G N 0.084 108.424 108.800 -0.766 0.000 2.879 58 G HA2 -0.145 3.808 3.960 -0.010 0.000 0.686 58 G HA3 -0.145 3.808 3.960 -0.010 0.000 0.686 58 G C -0.403 174.052 174.900 -0.741 0.000 1.115 58 G CA -0.030 44.219 45.100 -1.417 0.000 0.770 58 G HN 1.081 nan 8.290 nan 0.000 0.601 59 H N -0.079 118.749 119.070 -0.403 0.000 2.985 59 H HA 0.381 4.930 4.556 -0.012 0.000 0.246 59 H C -0.164 175.049 175.328 -0.191 0.000 1.181 59 H CA 0.118 56.029 56.048 -0.228 0.000 0.972 59 H CB 0.751 30.591 29.762 0.130 0.000 2.016 59 H HN 0.545 nan 8.280 nan 0.000 0.672 60 E N 1.690 121.739 120.200 -0.251 0.000 2.182 60 E HA 0.712 5.056 4.350 -0.010 0.000 0.258 60 E C -1.092 175.448 176.600 -0.101 0.000 0.879 60 E CA -0.732 55.605 56.400 -0.105 0.000 0.754 60 E CB 2.305 31.962 29.700 -0.071 0.000 1.162 60 E HN 0.494 nan 8.360 nan 0.000 0.419 61 A N 2.255 125.033 122.820 -0.070 0.000 2.574 61 A HA 0.622 4.936 4.320 -0.010 0.000 0.297 61 A C -1.249 176.383 177.584 0.080 0.000 1.062 61 A CA -0.597 51.434 52.037 -0.010 0.000 0.686 61 A CB 1.495 20.418 19.000 -0.129 0.000 1.285 61 A HN 0.336 nan 8.150 nan 0.000 0.403 62 V N 1.057 121.038 119.914 0.111 0.000 2.513 62 V HA 0.863 4.977 4.120 -0.010 0.000 0.299 62 V C 0.734 176.922 176.094 0.156 0.000 1.035 62 V CA 0.463 62.836 62.300 0.122 0.000 0.889 62 V CB 1.690 33.569 31.823 0.093 0.000 0.988 62 V HN 1.502 nan 8.190 nan 0.000 0.440 63 G N 2.572 111.460 108.800 0.147 0.000 2.727 63 G HA2 0.637 4.590 3.960 -0.010 0.000 0.289 63 G HA3 0.637 4.590 3.960 -0.010 0.000 0.289 63 G C -1.614 173.326 174.900 0.068 0.000 1.418 63 G CA -0.447 44.727 45.100 0.123 0.000 0.818 63 G HN 0.626 nan 8.290 nan 0.000 0.486 64 E N 0.107 120.328 120.200 0.034 0.000 2.158 64 E HA 0.480 4.824 4.350 -0.010 0.000 0.271 64 E C -0.579 176.026 176.600 0.009 0.000 0.911 64 E CA -0.591 55.832 56.400 0.037 0.000 0.767 64 E CB 1.917 31.642 29.700 0.042 0.000 1.120 64 E HN 0.202 nan 8.360 nan 0.000 0.405 65 V N 5.040 124.970 119.914 0.025 0.000 2.529 65 V HA -0.032 4.081 4.120 -0.010 0.000 0.292 65 V C 0.938 177.045 176.094 0.021 0.000 1.028 65 V CA 0.204 62.507 62.300 0.005 0.000 1.074 65 V CB 1.160 33.013 31.823 0.051 0.000 0.958 65 V HN 0.721 nan 8.190 nan 0.000 0.481 66 V N 3.819 123.734 119.914 0.001 0.000 3.307 66 V HA 0.213 4.327 4.120 -0.010 0.000 0.244 66 V C 0.538 176.617 176.094 -0.026 0.000 1.196 66 V CA 1.038 63.349 62.300 0.018 0.000 1.132 66 V CB 0.417 32.288 31.823 0.080 0.000 0.875 66 V HN 1.078 nan 8.190 nan 0.000 0.468 67 E N -0.014 120.158 120.200 -0.046 0.000 2.401 67 E HA 0.529 4.873 4.350 -0.010 0.000 0.280 67 E C -1.646 174.927 176.600 -0.045 0.000 1.039 67 E CA -0.606 55.767 56.400 -0.046 0.000 0.814 67 E CB 2.433 32.090 29.700 -0.071 0.000 1.275 67 E HN -0.008 nan 8.360 nan 0.000 0.448 68 V N -1.420 118.477 119.914 -0.029 0.000 3.040 68 V HA 0.885 4.999 4.120 -0.010 0.000 0.312 68 V C 0.456 176.528 176.094 -0.036 0.000 1.115 68 V CA -0.161 62.125 62.300 -0.024 0.000 0.998 68 V CB 1.329 33.164 31.823 0.020 0.000 1.042 68 V HN 0.906 nan 8.190 nan 0.000 0.433 69 G N 1.125 109.896 108.800 -0.048 0.000 2.634 69 G HA2 0.383 4.337 3.960 -0.010 0.000 0.255 69 G HA3 0.383 4.337 3.960 -0.010 0.000 0.255 69 G C 1.007 175.847 174.900 -0.101 0.000 1.205 69 G CA 0.140 45.192 45.100 -0.080 0.000 0.884 69 G HN 1.675 nan 8.290 nan 0.000 0.549 70 S N -0.930 114.690 115.700 -0.134 0.000 2.474 70 S HA -0.027 4.437 4.470 -0.010 0.000 0.235 70 S C 1.317 175.820 174.600 -0.163 0.000 0.997 70 S CA 1.096 59.221 58.200 -0.124 0.000 0.949 70 S CB 0.117 63.250 63.200 -0.112 0.000 0.766 70 S HN 0.543 nan 8.310 nan 0.000 0.517 71 E N 0.979 121.007 120.200 -0.287 0.000 2.472 71 E HA 0.259 4.603 4.350 -0.010 0.000 0.196 71 E C -0.025 176.519 176.600 -0.093 0.000 1.033 71 E CA -0.043 56.168 56.400 -0.315 0.000 0.886 71 E CB 0.392 29.539 29.700 -0.920 0.000 0.944 71 E HN 0.349 nan 8.360 nan 0.000 0.492 72 V N 2.814 122.701 119.914 -0.044 0.000 2.529 72 V HA -0.029 4.085 4.120 -0.010 0.000 0.292 72 V C 1.292 177.428 176.094 0.070 0.000 1.028 72 V CA 0.580 62.924 62.300 0.074 0.000 1.074 72 V CB 0.980 32.853 31.823 0.083 0.000 0.958 72 V HN 0.002 nan 8.190 nan 0.000 0.481 73 K N 2.045 122.503 120.400 0.096 0.000 2.399 73 K HA 0.183 4.497 4.320 -0.010 0.000 0.196 73 K C 0.629 177.236 176.600 0.012 0.000 1.117 73 K CA 0.298 56.613 56.287 0.047 0.000 0.965 73 K CB 0.366 32.890 32.500 0.040 0.000 0.983 73 K HN 0.571 nan 8.250 nan 0.000 0.531 74 D N -0.646 119.761 120.400 0.011 0.000 2.433 74 D HA 0.181 4.815 4.640 -0.010 0.000 0.211 74 D C -0.525 175.464 176.300 -0.517 0.000 1.114 74 D CA 0.119 53.982 54.000 -0.229 0.000 0.837 74 D CB 0.480 41.088 40.800 -0.320 0.000 0.984 74 D HN -0.037 nan 8.370 nan 0.000 0.505 75 F N 0.729 120.716 119.950 0.062 0.000 2.576 75 F HA 0.395 4.916 4.527 -0.010 0.000 0.313 75 F C 0.106 175.933 175.800 0.045 0.000 1.078 75 F CA -1.124 56.913 58.000 0.062 0.000 0.921 75 F CB 2.048 41.032 39.000 -0.025 0.000 1.232 75 F HN -0.389 nan 8.300 nan 0.000 0.459 76 K N 0.625 121.163 120.400 0.231 0.000 2.536 76 K HA 0.656 4.970 4.320 -0.010 0.000 0.269 76 K C -3.405 173.261 176.600 0.111 0.000 0.965 76 K CA -2.331 54.031 56.287 0.124 0.000 0.860 76 K CB 2.086 34.630 32.500 0.074 0.000 1.423 76 K HN 0.083 nan 8.250 nan 0.000 0.438 77 P HA -0.023 nan 4.420 nan 0.000 0.261 77 P C 0.568 177.904 177.300 0.060 0.000 1.173 77 P CA 1.753 64.883 63.100 0.051 0.000 0.760 77 P CB 0.544 32.261 31.700 0.028 0.000 0.783 78 G N 2.306 111.144 108.800 0.064 0.000 2.254 78 G HA2 -0.188 3.766 3.960 -0.010 0.000 0.225 78 G HA3 -0.188 3.766 3.960 -0.010 0.000 0.225 78 G C -0.133 174.821 174.900 0.090 0.000 1.003 78 G CA -0.366 44.773 45.100 0.065 0.000 0.622 78 G HN 0.505 nan 8.290 nan 0.000 0.507 79 D N 1.619 122.097 120.400 0.131 0.000 2.450 79 D HA 0.364 4.998 4.640 -0.010 0.000 0.247 79 D C 0.977 177.384 176.300 0.179 0.000 1.162 79 D CA 0.242 54.363 54.000 0.202 0.000 0.879 79 D CB 0.468 41.479 40.800 0.352 0.000 1.163 79 D HN 0.381 nan 8.370 nan 0.000 0.472 80 R N 1.266 121.871 120.500 0.175 0.000 2.298 80 R HA 0.416 4.750 4.340 -0.010 0.000 0.310 80 R C -0.172 176.233 176.300 0.175 0.000 1.068 80 R CA -0.587 55.599 56.100 0.143 0.000 0.957 80 R CB 0.919 31.287 30.300 0.114 0.000 1.003 80 R HN 0.283 nan 8.270 nan 0.000 0.454 81 V N -0.305 119.680 119.914 0.117 0.000 3.007 81 V HA 0.546 4.660 4.120 -0.010 0.000 0.311 81 V C -0.334 175.806 176.094 0.076 0.000 1.120 81 V CA -1.070 61.280 62.300 0.083 0.000 0.980 81 V CB 2.155 33.955 31.823 -0.039 0.000 1.033 81 V HN 0.334 nan 8.190 nan 0.000 0.429 82 V N 2.846 122.800 119.914 0.067 0.000 2.407 82 V HA 0.478 4.592 4.120 -0.010 0.000 0.278 82 V C 0.001 176.135 176.094 0.066 0.000 1.037 82 V CA -0.372 61.971 62.300 0.072 0.000 0.900 82 V CB 1.511 33.374 31.823 0.068 0.000 0.983 82 V HN 0.755 nan 8.190 nan 0.000 0.459 83 V N 7.977 127.954 119.914 0.106 0.000 2.347 83 V HA 0.350 4.463 4.120 -0.010 0.000 0.280 83 V C -2.182 173.999 176.094 0.145 0.000 1.021 83 V CA -1.978 60.414 62.300 0.154 0.000 0.847 83 V CB 1.560 33.549 31.823 0.276 0.000 0.990 83 V HN 0.748 nan 8.190 nan 0.000 0.444 84 P HA 0.159 nan 4.420 nan 0.000 0.271 84 P C 0.621 178.024 177.300 0.172 0.000 1.218 84 P CA -0.108 63.058 63.100 0.111 0.000 0.780 84 P CB 1.048 32.800 31.700 0.087 0.000 0.901 85 A N 3.105 126.001 122.820 0.126 0.000 1.972 85 A HA -0.086 4.228 4.320 -0.010 0.000 0.219 85 A C 1.001 178.653 177.584 0.114 0.000 1.169 85 A CA 1.336 53.472 52.037 0.165 0.000 0.635 85 A CB -0.813 18.199 19.000 0.020 0.000 0.810 85 A HN 0.479 nan 8.150 nan 0.000 0.446 86 I N 1.178 121.768 120.570 0.033 0.000 2.304 86 I HA 0.245 4.409 4.170 -0.010 0.000 0.291 86 I C 0.357 176.469 176.117 -0.008 0.000 1.018 86 I CA 0.084 61.390 61.300 0.009 0.000 1.260 86 I CB 1.303 39.298 38.000 -0.007 0.000 1.390 86 I HN 0.186 nan 8.210 nan 0.000 0.475 87 T N 4.948 119.452 114.554 -0.082 0.000 3.241 87 T HA 0.552 4.896 4.350 -0.010 0.000 0.387 87 T C -2.729 171.866 174.700 -0.175 0.000 1.451 87 T CA -2.047 59.991 62.100 -0.104 0.000 1.363 87 T CB 0.738 69.510 68.868 -0.160 0.000 1.074 87 T HN 0.111 nan 8.240 nan 0.000 0.598 88 P HA 0.281 nan 4.420 nan 0.000 0.274 88 P C -0.366 176.670 177.300 -0.441 0.000 1.231 88 P CA -0.302 62.516 63.100 -0.470 0.000 0.790 88 P CB 0.558 31.723 31.700 -0.892 0.000 0.951 89 D N 1.380 121.601 120.400 -0.299 0.000 2.371 89 D HA -0.004 4.630 4.640 -0.010 0.000 0.256 89 D C 0.515 176.667 176.300 -0.247 0.000 1.193 89 D CA 0.258 54.153 54.000 -0.175 0.000 0.881 89 D CB 0.409 41.151 40.800 -0.097 0.000 1.143 89 D HN 0.464 nan 8.370 nan 0.000 0.473 90 W N 1.535 122.803 121.300 -0.053 0.000 2.658 90 W HA 0.016 4.671 4.660 -0.008 0.000 0.263 90 W C 1.228 177.726 176.519 -0.036 0.000 1.274 90 W CA -0.214 57.103 57.345 -0.046 0.000 1.343 90 W CB 0.325 29.744 29.460 -0.069 0.000 1.106 90 W HN -0.005 nan 8.180 nan 0.000 0.615 91 R N 1.413 121.985 120.500 0.120 0.000 3.570 91 R HA 0.180 4.514 4.340 -0.010 0.000 0.233 91 R C -0.106 176.214 176.300 0.032 0.000 1.492 91 R CA 0.212 56.352 56.100 0.067 0.000 1.504 91 R CB -0.486 29.825 30.300 0.019 0.000 1.314 91 R HN -0.102 nan 8.270 nan 0.000 0.687 92 T N -3.872 110.704 114.554 0.037 0.000 2.865 92 T HA 0.152 4.495 4.350 -0.010 0.000 0.294 92 T C 1.323 176.045 174.700 0.036 0.000 1.119 92 T CA -0.641 61.470 62.100 0.018 0.000 1.007 92 T CB 1.675 70.537 68.868 -0.010 0.000 1.225 92 T HN 0.145 nan 8.240 nan 0.000 0.515 93 S N 0.458 116.176 115.700 0.030 0.000 2.368 93 S HA -0.159 4.305 4.470 -0.010 0.000 0.225 93 S C 1.540 176.176 174.600 0.059 0.000 1.030 93 S CA 1.380 59.604 58.200 0.040 0.000 0.999 93 S CB -0.820 62.396 63.200 0.027 0.000 0.844 93 S HN 0.779 nan 8.310 nan 0.000 0.459 94 E N 1.255 121.488 120.200 0.055 0.000 2.110 94 E HA -0.030 4.314 4.350 -0.010 0.000 0.193 94 E C 2.129 178.799 176.600 0.117 0.000 0.988 94 E CA 1.042 57.496 56.400 0.091 0.000 0.804 94 E CB -0.626 29.125 29.700 0.085 0.000 0.745 94 E HN 0.408 nan 8.360 nan 0.000 0.458 95 V N 1.153 121.115 119.914 0.080 0.000 2.295 95 V HA -0.314 3.799 4.120 -0.010 0.000 0.246 95 V C 2.168 178.348 176.094 0.143 0.000 1.049 95 V CA 2.005 64.376 62.300 0.119 0.000 1.024 95 V CB -0.564 31.345 31.823 0.145 0.000 0.648 95 V HN 0.326 nan 8.190 nan 0.000 0.447 96 Q N -0.385 119.484 119.800 0.115 0.000 2.181 96 Q HA -0.196 4.137 4.340 -0.010 0.000 0.205 96 Q C 2.307 178.373 176.000 0.109 0.000 0.980 96 Q CA 1.226 57.090 55.803 0.101 0.000 0.862 96 Q CB -0.261 28.522 28.738 0.076 0.000 0.905 96 Q HN 0.576 nan 8.270 nan 0.000 0.429 97 R N -0.611 119.969 120.500 0.133 0.000 2.276 97 R HA 0.002 4.336 4.340 -0.010 0.000 0.203 97 R C 0.945 177.394 176.300 0.248 0.000 1.017 97 R CA 0.703 56.911 56.100 0.180 0.000 1.010 97 R CB 0.314 30.727 30.300 0.188 0.000 0.900 97 R HN 0.428 nan 8.270 nan 0.000 0.469 98 G N 0.119 109.018 108.800 0.165 0.000 2.130 98 G HA2 -0.268 3.686 3.960 -0.010 0.000 0.216 98 G HA3 -0.268 3.686 3.960 -0.010 0.000 0.216 98 G C -0.349 174.392 174.900 -0.264 0.000 0.999 98 G CA -0.373 44.724 45.100 -0.005 0.000 0.686 98 G HN 0.383 nan 8.290 nan 0.000 0.515 99 Y N 1.176 121.494 120.300 0.030 0.000 2.584 99 Y HA 0.306 4.850 4.550 -0.010 0.000 0.358 99 Y C 1.678 177.494 175.900 -0.139 0.000 1.028 99 Y CA -0.399 57.676 58.100 -0.041 0.000 1.148 99 Y CB -0.075 38.439 38.460 0.089 0.000 1.126 99 Y HN 0.468 nan 8.280 nan 0.000 0.658 100 H N -0.983 118.029 119.070 -0.097 0.000 2.457 100 H HA -0.155 4.395 4.556 -0.010 0.000 0.297 100 H C 0.707 175.841 175.328 -0.323 0.000 1.092 100 H CA 1.605 57.465 56.048 -0.315 0.000 1.309 100 H CB 0.227 29.602 29.762 -0.644 0.000 1.382 100 H HN 0.469 nan 8.280 nan 0.000 0.535 101 Q N 0.698 120.115 119.800 -0.637 0.000 2.308 101 Q HA -0.123 4.211 4.340 -0.010 0.000 0.209 101 Q C 0.819 176.464 176.000 -0.590 0.000 0.985 101 Q CA 1.382 56.822 55.803 -0.606 0.000 0.881 101 Q CB -0.053 28.193 28.738 -0.821 0.000 0.917 101 Q HN 0.748 nan 8.270 nan 0.000 0.443 102 H N -1.710 117.327 119.070 -0.055 0.000 2.512 102 H HA 0.271 4.821 4.556 -0.011 0.000 0.276 102 H C -0.279 175.018 175.328 -0.052 0.000 1.126 102 H CA -0.220 55.804 56.048 -0.039 0.000 1.060 102 H CB 0.403 30.149 29.762 -0.026 0.000 1.646 102 H HN -0.002 nan 8.280 nan 0.000 0.571 103 S N 0.486 116.166 115.700 -0.034 0.000 2.509 103 S HA 0.287 4.751 4.470 -0.010 0.000 0.287 103 S C 1.445 176.013 174.600 -0.054 0.000 1.248 103 S CA 0.903 59.066 58.200 -0.062 0.000 1.089 103 S CB -0.228 62.872 63.200 -0.168 0.000 0.900 103 S HN 0.812 nan 8.310 nan 0.000 0.496 104 G N 2.904 111.686 108.800 -0.029 0.000 2.175 104 G HA2 0.130 4.084 3.960 -0.010 0.000 0.244 104 G HA3 0.130 4.084 3.960 -0.010 0.000 0.244 104 G C 0.885 175.769 174.900 -0.025 0.000 0.982 104 G CA -0.014 45.066 45.100 -0.034 0.000 0.641 104 G HN 1.988 nan 8.290 nan 0.000 0.527 105 G N -1.390 107.408 108.800 -0.004 0.000 2.353 105 G HA2 0.416 4.370 3.960 -0.010 0.000 0.424 105 G HA3 0.416 4.370 3.960 -0.010 0.000 0.424 105 G C -0.220 174.703 174.900 0.039 0.000 1.320 105 G CA 0.053 45.150 45.100 -0.004 0.000 0.995 105 G HN 1.282 nan 8.290 nan 0.000 0.580 106 M N 1.367 120.974 119.600 0.011 0.000 2.303 106 M HA 0.430 4.904 4.480 -0.010 0.000 0.350 106 M C 1.264 177.650 176.300 0.145 0.000 1.518 106 M CA 0.518 55.850 55.300 0.053 0.000 1.070 106 M CB -0.531 32.040 32.600 -0.048 0.000 1.910 106 M HN 1.067 nan 8.290 nan 0.000 0.458 107 L N 2.968 124.414 121.223 0.372 0.000 4.937 107 L HA -0.294 4.039 4.340 -0.010 0.000 0.422 107 L C 1.154 178.056 176.870 0.053 0.000 1.059 107 L CA 0.517 55.476 54.840 0.198 0.000 1.111 107 L CB -2.376 39.782 42.059 0.165 0.000 2.033 107 L HN 0.873 nan 8.230 nan 0.000 0.708 108 A N 0.185 123.014 122.820 0.015 0.000 2.167 108 A HA 0.310 4.624 4.320 -0.010 0.000 0.214 108 A C 2.066 179.594 177.584 -0.093 0.000 1.151 108 A CA 1.412 53.408 52.037 -0.068 0.000 0.735 108 A CB -0.361 18.603 19.000 -0.061 0.000 0.802 108 A HN 0.560 nan 8.150 nan 0.000 0.467 109 G N -1.505 107.242 108.800 -0.088 0.000 2.484 109 G HA2 -0.087 3.867 3.960 -0.010 0.000 0.218 109 G HA3 -0.087 3.867 3.960 -0.010 0.000 0.218 109 G C 0.443 175.324 174.900 -0.032 0.000 1.130 109 G CA 0.360 45.393 45.100 -0.111 0.000 0.784 109 G HN 0.591 nan 8.290 nan 0.000 0.543 110 W N 2.381 123.559 121.300 -0.203 0.000 2.422 110 W HA 0.566 5.217 4.660 -0.016 0.000 0.349 110 W C 0.752 177.154 176.519 -0.195 0.000 1.062 110 W CA -1.786 55.432 57.345 -0.213 0.000 1.497 110 W CB 0.465 29.782 29.460 -0.238 0.000 1.407 110 W HN -0.064 nan 8.180 nan 0.000 0.393 111 K N 3.843 124.172 120.400 -0.119 0.000 2.161 111 K HA 0.080 4.394 4.320 -0.010 0.000 0.205 111 K C 0.307 176.791 176.600 -0.193 0.000 1.035 111 K CA 0.162 56.284 56.287 -0.276 0.000 0.970 111 K CB -0.323 31.982 32.500 -0.324 0.000 0.866 111 K HN -0.012 nan 8.250 nan 0.000 0.461 112 F N 3.067 123.042 119.950 0.041 0.000 2.580 112 F HA -0.168 4.352 4.527 -0.012 0.000 0.398 112 F C 1.229 177.113 175.800 0.140 0.000 1.023 112 F CA 0.922 58.966 58.000 0.074 0.000 1.188 112 F CB -0.525 38.541 39.000 0.111 0.000 1.005 112 F HN 0.369 nan 8.300 nan 0.000 0.546 113 S N 0.573 116.410 115.700 0.228 0.000 3.382 113 S HA -0.337 4.127 4.470 -0.010 0.000 0.293 113 S C 0.851 175.416 174.600 -0.057 0.000 1.262 113 S CA 1.247 59.545 58.200 0.163 0.000 0.969 113 S CB -1.857 61.545 63.200 0.338 0.000 1.136 113 S HN 0.787 nan 8.310 nan 0.000 0.635 114 N N 1.155 119.610 118.700 -0.409 0.000 2.984 114 N HA 0.280 5.014 4.740 -0.010 0.000 0.235 114 N C 1.132 176.383 175.510 -0.432 0.000 1.025 114 N CA 1.756 54.334 53.050 -0.787 0.000 1.173 114 N CB 0.323 37.836 38.487 -1.623 0.000 1.615 114 N HN 1.087 nan 8.380 nan 0.000 0.560 115 V N -2.139 117.559 119.914 -0.361 0.000 3.070 115 V HA 0.552 4.666 4.120 -0.010 0.000 0.345 115 V C -0.014 175.992 176.094 -0.147 0.000 1.403 115 V CA -0.405 61.763 62.300 -0.220 0.000 1.155 115 V CB -0.272 31.425 31.823 -0.209 0.000 1.140 115 V HN 0.235 nan 8.190 nan 0.000 0.505 116 K N 0.318 120.650 120.400 -0.113 0.000 2.546 116 K HA 0.377 4.691 4.320 -0.010 0.000 0.264 116 K C -1.450 175.193 176.600 0.072 0.000 0.937 116 K CA -0.656 55.615 56.287 -0.027 0.000 0.833 116 K CB 2.303 34.772 32.500 -0.053 0.000 1.378 116 K HN 0.140 nan 8.250 nan 0.000 0.432 117 D N 1.799 122.261 120.400 0.103 0.000 2.531 117 D HA 0.053 4.687 4.640 -0.010 0.000 0.239 117 D C 0.442 176.879 176.300 0.229 0.000 1.144 117 D CA 0.773 54.854 54.000 0.135 0.000 0.869 117 D CB 1.026 41.910 40.800 0.141 0.000 1.160 117 D HN 0.663 nan 8.370 nan 0.000 0.484 118 G N 0.496 109.351 108.800 0.092 0.000 2.508 118 G HA2 0.271 4.225 3.960 -0.010 0.000 0.278 118 G HA3 0.271 4.225 3.960 -0.010 0.000 0.278 118 G C 1.172 175.856 174.900 -0.361 0.000 1.389 118 G CA -0.094 44.950 45.100 -0.095 0.000 1.050 118 G HN 0.382 nan 8.290 nan 0.000 0.522 119 V N -3.284 116.177 119.914 -0.756 0.000 3.541 119 V HA 0.297 4.410 4.120 -0.010 0.000 0.267 119 V C 0.786 176.812 176.094 -0.114 0.000 1.213 119 V CA 0.249 62.036 62.300 -0.855 0.000 1.149 119 V CB -0.727 30.315 31.823 -1.301 0.000 0.822 119 V HN 0.297 nan 8.190 nan 0.000 0.462 120 F N 3.131 123.032 119.950 -0.082 0.000 2.727 120 F HA 0.740 5.260 4.527 -0.011 0.000 0.349 120 F C 1.101 177.010 175.800 0.181 0.000 1.172 120 F CA -0.598 57.416 58.000 0.023 0.000 1.355 120 F CB -0.613 38.354 39.000 -0.054 0.000 1.546 120 F HN 0.324 nan 8.300 nan 0.000 0.596 121 G N -0.514 108.584 108.800 0.497 0.000 2.694 121 G HA2 0.330 4.283 3.960 -0.010 0.000 0.290 121 G HA3 0.330 4.283 3.960 -0.010 0.000 0.290 121 G C 0.397 175.577 174.900 0.466 0.000 1.386 121 G CA -0.584 44.849 45.100 0.555 0.000 0.872 121 G HN 0.184 nan 8.290 nan 0.000 0.475 122 E N -0.931 119.405 120.200 0.226 0.000 2.204 122 E HA -0.004 4.340 4.350 -0.010 0.000 0.195 122 E C -0.344 175.887 176.600 -0.615 0.000 0.990 122 E CA 1.123 57.321 56.400 -0.336 0.000 0.821 122 E CB 0.026 29.452 29.700 -0.456 0.000 0.750 122 E HN 0.344 nan 8.360 nan 0.000 0.477 123 F N -0.847 119.193 119.950 0.151 0.000 2.613 123 F HA 0.432 4.952 4.527 -0.011 0.000 0.314 123 F C -0.424 175.512 175.800 0.227 0.000 1.075 123 F CA -1.483 56.567 58.000 0.083 0.000 0.945 123 F CB 1.523 40.535 39.000 0.021 0.000 1.310 123 F HN -0.197 nan 8.300 nan 0.000 0.467 124 F N -1.159 118.967 119.950 0.295 0.000 2.664 124 F HA 0.581 5.103 4.527 -0.009 0.000 0.317 124 F C -1.348 174.634 175.800 0.305 0.000 1.108 124 F CA -0.999 57.155 58.000 0.257 0.000 0.957 124 F CB 1.393 40.458 39.000 0.109 0.000 1.365 124 F HN 0.534 nan 8.300 nan 0.000 0.475 125 H N 1.112 120.471 119.070 0.481 0.000 2.459 125 H HA 0.685 5.235 4.556 -0.010 0.000 0.332 125 H C -1.764 173.832 175.328 0.448 0.000 1.094 125 H CA -0.658 55.578 56.048 0.314 0.000 1.224 125 H CB 1.912 31.813 29.762 0.232 0.000 1.449 125 H HN 0.625 nan 8.280 nan 0.000 0.484 126 V N 7.061 126.991 119.914 0.027 0.000 2.384 126 V HA 0.109 4.223 4.120 -0.010 0.000 0.287 126 V C 0.263 176.300 176.094 -0.095 0.000 1.020 126 V CA -1.138 61.240 62.300 0.130 0.000 0.850 126 V CB 1.250 33.160 31.823 0.145 0.000 0.987 126 V HN 0.823 nan 8.190 nan 0.000 0.436 127 N N 3.427 122.188 118.700 0.102 0.000 2.520 127 N HA 0.062 4.796 4.740 -0.010 0.000 0.273 127 N C -0.025 175.544 175.510 0.098 0.000 1.155 127 N CA -0.161 52.977 53.050 0.146 0.000 0.967 127 N CB 1.039 39.630 38.487 0.173 0.000 1.092 127 N HN 0.719 nan 8.380 nan 0.000 0.457 128 D N 0.427 120.905 120.400 0.129 0.000 3.082 128 D HA -0.188 4.446 4.640 -0.010 0.000 0.234 128 D C 1.021 177.375 176.300 0.090 0.000 1.159 128 D CA 0.720 54.809 54.000 0.147 0.000 0.875 128 D CB -0.792 40.114 40.800 0.176 0.000 0.946 128 D HN 0.737 nan 8.370 nan 0.000 0.411 129 A N 2.267 125.117 122.820 0.050 0.000 1.873 129 A HA -0.259 4.055 4.320 -0.010 0.000 0.218 129 A C 1.889 179.457 177.584 -0.027 0.000 1.193 129 A CA 2.087 54.082 52.037 -0.069 0.000 0.629 129 A CB -0.167 18.798 19.000 -0.058 0.000 0.826 129 A HN 0.481 nan 8.150 nan 0.000 0.447 130 D N -1.045 119.449 120.400 0.157 0.000 2.218 130 D HA -0.082 4.551 4.640 -0.010 0.000 0.204 130 D C 1.801 178.162 176.300 0.101 0.000 0.976 130 D CA 0.997 55.145 54.000 0.247 0.000 0.853 130 D CB -0.136 40.775 40.800 0.185 0.000 0.939 130 D HN 0.331 nan 8.370 nan 0.000 0.481 131 M N -0.494 119.100 119.600 -0.011 0.000 2.492 131 M HA 0.077 4.551 4.480 -0.010 0.000 0.255 131 M C 0.817 177.087 176.300 -0.051 0.000 1.139 131 M CA 0.540 55.721 55.300 -0.198 0.000 1.096 131 M CB 0.106 32.422 32.600 -0.473 0.000 1.360 131 M HN -0.082 nan 8.290 nan 0.000 0.480 132 N N 0.009 118.734 118.700 0.042 0.000 2.181 132 N HA 0.305 5.039 4.740 -0.010 0.000 0.207 132 N C -0.017 175.474 175.510 -0.032 0.000 1.182 132 N CA 0.177 53.276 53.050 0.083 0.000 0.893 132 N CB 1.595 40.160 38.487 0.130 0.000 1.032 132 N HN 0.248 nan 8.380 nan 0.000 0.513 133 L N 0.444 121.545 121.223 -0.202 0.000 2.334 133 L HA 0.761 5.094 4.340 -0.010 0.000 0.272 133 L C -0.184 176.600 176.870 -0.143 0.000 1.020 133 L CA -0.928 53.679 54.840 -0.387 0.000 0.812 133 L CB 1.870 43.266 42.059 -1.105 0.000 1.264 133 L HN -0.144 nan 8.230 nan 0.000 0.439 134 A N 0.413 123.208 122.820 -0.042 0.000 2.386 134 A HA 0.557 4.871 4.320 -0.010 0.000 0.311 134 A C -0.947 176.721 177.584 0.141 0.000 1.068 134 A CA -0.643 51.471 52.037 0.128 0.000 0.743 134 A CB 0.819 19.877 19.000 0.096 0.000 1.258 134 A HN 0.681 nan 8.150 nan 0.000 0.429 135 H N 1.055 120.307 119.070 0.304 0.000 2.815 135 H HA 0.189 4.739 4.556 -0.010 0.000 0.350 135 H C -0.486 174.904 175.328 0.103 0.000 1.080 135 H CA 0.377 56.552 56.048 0.210 0.000 1.433 135 H CB 1.340 31.156 29.762 0.090 0.000 1.432 135 H HN 0.516 nan 8.280 nan 0.000 0.592 136 L N 6.478 127.830 121.223 0.215 0.000 2.265 136 L HA 0.321 4.654 4.340 -0.010 0.000 0.288 136 L C -2.269 174.657 176.870 0.093 0.000 1.058 136 L CA -1.524 53.393 54.840 0.128 0.000 0.809 136 L CB 0.764 42.891 42.059 0.113 0.000 1.179 136 L HN 0.381 nan 8.230 nan 0.000 0.429 137 P HA 0.165 nan 4.420 nan 0.000 0.271 137 P C -0.183 177.157 177.300 0.067 0.000 1.216 137 P CA -0.326 62.782 63.100 0.015 0.000 0.771 137 P CB 0.465 32.137 31.700 -0.047 0.000 0.864 138 K N 1.718 122.154 120.400 0.059 0.000 2.360 138 K HA -0.171 4.143 4.320 -0.010 0.000 0.201 138 K C 0.565 177.215 176.600 0.084 0.000 1.046 138 K CA 1.475 57.801 56.287 0.066 0.000 0.945 138 K CB -0.207 32.323 32.500 0.050 0.000 0.750 138 K HN 0.248 nan 8.250 nan 0.000 0.464 139 E N 0.914 121.191 120.200 0.127 0.000 2.482 139 E HA 0.119 4.463 4.350 -0.010 0.000 0.196 139 E C -0.022 176.643 176.600 0.108 0.000 1.047 139 E CA 0.389 56.867 56.400 0.131 0.000 0.869 139 E CB 0.085 29.909 29.700 0.206 0.000 0.836 139 E HN 0.371 nan 8.360 nan 0.000 0.520 140 I N 2.270 122.909 120.570 0.115 0.000 2.312 140 I HA 0.233 4.397 4.170 -0.010 0.000 0.290 140 I C -2.194 173.965 176.117 0.070 0.000 1.008 140 I CA -2.529 58.828 61.300 0.095 0.000 1.226 140 I CB 1.144 39.209 38.000 0.109 0.000 1.371 140 I HN -0.201 nan 8.210 nan 0.000 0.468 141 P HA 0.124 nan 4.420 nan 0.000 0.269 141 P C 0.905 178.232 177.300 0.045 0.000 1.215 141 P CA -0.301 62.825 63.100 0.044 0.000 0.780 141 P CB 0.818 32.537 31.700 0.032 0.000 0.898 142 L N 1.095 122.344 121.223 0.043 0.000 2.043 142 L HA -0.259 4.075 4.340 -0.010 0.000 0.212 142 L C 2.036 178.929 176.870 0.039 0.000 1.075 142 L CA 1.837 56.705 54.840 0.046 0.000 0.752 142 L CB -0.625 41.462 42.059 0.046 0.000 0.891 142 L HN 0.422 nan 8.230 nan 0.000 0.432 143 E N 0.028 120.244 120.200 0.027 0.000 2.077 143 E HA -0.201 4.142 4.350 -0.010 0.000 0.193 143 E C 2.228 178.841 176.600 0.022 0.000 0.989 143 E CA 1.465 57.875 56.400 0.017 0.000 0.800 143 E CB -0.271 29.429 29.700 0.001 0.000 0.746 143 E HN 0.486 nan 8.360 nan 0.000 0.452 144 A N 0.801 123.639 122.820 0.030 0.000 1.897 144 A HA 0.035 4.348 4.320 -0.010 0.000 0.215 144 A C 2.356 179.963 177.584 0.037 0.000 1.181 144 A CA 1.488 53.548 52.037 0.039 0.000 0.620 144 A CB -0.784 18.247 19.000 0.051 0.000 0.821 144 A HN 0.279 nan 8.150 nan 0.000 0.443 145 A N -0.677 122.169 122.820 0.044 0.000 1.908 145 A HA -0.093 4.221 4.320 -0.010 0.000 0.218 145 A C 2.196 179.802 177.584 0.035 0.000 1.181 145 A CA 1.796 53.861 52.037 0.047 0.000 0.627 145 A CB -1.054 17.981 19.000 0.059 0.000 0.818 145 A HN 0.679 nan 8.150 nan 0.000 0.445 146 V N -0.021 119.913 119.914 0.034 0.000 3.241 146 V HA -0.137 3.977 4.120 -0.010 0.000 0.269 146 V C 1.944 178.044 176.094 0.008 0.000 1.151 146 V CA 1.481 63.797 62.300 0.028 0.000 1.158 146 V CB -0.550 31.294 31.823 0.035 0.000 0.764 146 V HN 0.515 nan 8.190 nan 0.000 0.508 147 M N -1.155 118.445 119.600 -0.000 0.000 2.558 147 M HA 0.126 4.600 4.480 -0.010 0.000 0.255 147 M C 1.810 178.076 176.300 -0.057 0.000 1.113 147 M CA 1.249 56.534 55.300 -0.026 0.000 1.097 147 M CB -0.495 32.093 32.600 -0.021 0.000 1.426 147 M HN 0.326 nan 8.290 nan 0.000 0.488 148 I N 0.544 121.091 120.570 -0.038 0.000 2.406 148 I HA -0.127 4.037 4.170 -0.010 0.000 0.249 148 I C -0.603 175.488 176.117 -0.044 0.000 1.122 148 I CA 0.966 62.233 61.300 -0.055 0.000 1.431 148 I CB -1.557 36.435 38.000 -0.014 0.000 1.087 148 I HN 0.130 nan 8.210 nan 0.000 0.424 149 P HA -0.113 nan 4.420 nan 0.000 0.225 149 P C 0.685 177.979 177.300 -0.009 0.000 1.148 149 P CA 1.510 64.616 63.100 0.010 0.000 0.779 149 P CB 0.193 31.916 31.700 0.037 0.000 0.780 150 D N -3.164 117.217 120.400 -0.032 0.000 2.846 150 D HA 0.057 4.691 4.640 -0.010 0.000 0.200 150 D C 1.709 177.964 176.300 -0.075 0.000 1.421 150 D CA 0.338 54.310 54.000 -0.046 0.000 1.400 150 D CB -0.518 40.287 40.800 0.009 0.000 1.461 150 D HN -0.299 nan 8.370 nan 0.000 0.352 151 M N 0.739 120.294 119.600 -0.075 0.000 2.080 151 M HA -0.071 4.403 4.480 -0.010 0.000 0.260 151 M C 2.411 178.611 176.300 -0.167 0.000 1.068 151 M CA 1.348 56.591 55.300 -0.095 0.000 1.109 151 M CB -1.032 31.518 32.600 -0.083 0.000 1.342 151 M HN 0.233 nan 8.290 nan 0.000 0.405 152 M N -0.933 118.519 119.600 -0.247 0.000 2.193 152 M HA -0.154 4.320 4.480 -0.010 0.000 0.265 152 M C 2.273 178.300 176.300 -0.455 0.000 1.071 152 M CA 1.687 56.678 55.300 -0.515 0.000 1.140 152 M CB -0.163 32.101 32.600 -0.560 0.000 1.369 152 M HN 0.327 nan 8.290 nan 0.000 0.423 153 T N -0.383 114.042 114.554 -0.214 0.000 2.821 153 T HA -0.121 4.223 4.350 -0.010 0.000 0.267 153 T C 1.486 176.185 174.700 -0.002 0.000 1.046 153 T CA 2.167 64.218 62.100 -0.081 0.000 1.139 153 T CB -0.296 68.542 68.868 -0.051 0.000 0.871 153 T HN 0.503 nan 8.240 nan 0.000 0.454 154 T N 0.535 115.071 114.554 -0.031 0.000 2.701 154 T HA 0.042 4.386 4.350 -0.010 0.000 0.263 154 T C 2.050 176.811 174.700 0.102 0.000 1.040 154 T CA 1.345 63.462 62.100 0.028 0.000 1.147 154 T CB -1.072 67.784 68.868 -0.020 0.000 0.865 154 T HN 0.522 nan 8.240 nan 0.000 0.426 155 G N 1.011 109.849 108.800 0.062 0.000 2.446 155 G HA2 -0.164 3.790 3.960 -0.010 0.000 0.217 155 G HA3 -0.164 3.790 3.960 -0.010 0.000 0.217 155 G C 1.250 176.337 174.900 0.311 0.000 1.168 155 G CA 0.447 45.630 45.100 0.137 0.000 0.771 155 G HN 0.369 nan 8.290 nan 0.000 0.551 156 F N 0.547 120.521 119.950 0.040 0.000 2.216 156 F HA 0.034 4.554 4.527 -0.011 0.000 0.300 156 F C 2.318 178.178 175.800 0.100 0.000 1.085 156 F CA 0.757 58.791 58.000 0.056 0.000 1.326 156 F CB -1.098 37.937 39.000 0.057 0.000 1.027 156 F HN 0.257 nan 8.300 nan 0.000 0.497 157 H N -0.243 118.944 119.070 0.196 0.000 2.389 157 H HA 0.003 4.552 4.556 -0.011 0.000 0.299 157 H C 2.458 177.839 175.328 0.088 0.000 1.081 157 H CA 1.378 57.493 56.048 0.111 0.000 1.345 157 H CB -0.649 29.155 29.762 0.071 0.000 1.393 157 H HN 0.199 nan 8.280 nan 0.000 0.520 158 G N -0.193 108.670 108.800 0.106 0.000 2.469 158 G HA2 -0.299 3.655 3.960 -0.010 0.000 0.219 158 G HA3 -0.299 3.655 3.960 -0.010 0.000 0.219 158 G C 1.859 176.759 174.900 0.000 0.000 1.150 158 G CA 1.052 46.172 45.100 0.033 0.000 0.763 158 G HN 0.582 nan 8.290 nan 0.000 0.561 159 A N 0.426 123.262 122.820 0.027 0.000 1.970 159 A HA 0.145 4.458 4.320 -0.010 0.000 0.216 159 A C 2.138 179.702 177.584 -0.035 0.000 1.170 159 A CA 1.679 53.709 52.037 -0.012 0.000 0.645 159 A CB -0.209 18.765 19.000 -0.045 0.000 0.816 159 A HN 0.441 nan 8.150 nan 0.000 0.447 160 E N 0.080 120.262 120.200 -0.031 0.000 2.028 160 E HA -0.119 4.225 4.350 -0.010 0.000 0.191 160 E C 1.884 178.429 176.600 -0.093 0.000 0.988 160 E CA 1.150 57.525 56.400 -0.042 0.000 0.799 160 E CB -0.288 29.424 29.700 0.020 0.000 0.755 160 E HN 0.578 nan 8.360 nan 0.000 0.447 161 L N 0.603 121.707 121.223 -0.198 0.000 2.127 161 L HA -0.180 4.153 4.340 -0.010 0.000 0.211 161 L C 2.500 179.332 176.870 -0.063 0.000 1.089 161 L CA 0.856 55.597 54.840 -0.165 0.000 0.757 161 L CB -0.490 41.432 42.059 -0.229 0.000 0.899 161 L HN 0.169 nan 8.230 nan 0.000 0.434 162 A N -1.025 121.767 122.820 -0.047 0.000 2.125 162 A HA -0.227 4.086 4.320 -0.010 0.000 0.219 162 A C 0.904 178.483 177.584 -0.008 0.000 1.156 162 A CA 1.021 53.049 52.037 -0.015 0.000 0.671 162 A CB -0.413 18.582 19.000 -0.008 0.000 0.794 162 A HN 0.541 nan 8.150 nan 0.000 0.459 163 D N -1.127 119.264 120.400 -0.016 0.000 2.735 163 D HA -0.152 4.482 4.640 -0.010 0.000 0.235 163 D C -0.436 175.860 176.300 -0.007 0.000 1.175 163 D CA 0.508 54.503 54.000 -0.008 0.000 0.683 163 D CB -1.670 39.132 40.800 0.002 0.000 1.008 163 D HN 0.515 nan 8.370 nan 0.000 0.416 164 I N 1.307 121.869 120.570 -0.014 0.000 2.556 164 I HA 0.033 4.197 4.170 -0.010 0.000 0.284 164 I C 1.328 177.437 176.117 -0.014 0.000 1.114 164 I CA 0.102 61.394 61.300 -0.014 0.000 1.418 164 I CB 0.594 38.581 38.000 -0.022 0.000 1.394 164 I HN 0.074 nan 8.210 nan 0.000 0.552 165 E N 6.341 126.534 120.200 -0.011 0.000 2.301 165 E HA 0.320 4.664 4.350 -0.010 0.000 0.275 165 E C -0.579 176.014 176.600 -0.013 0.000 1.030 165 E CA -0.641 55.753 56.400 -0.011 0.000 0.852 165 E CB 0.957 30.652 29.700 -0.009 0.000 1.060 165 E HN 0.446 nan 8.360 nan 0.000 0.401 166 M N 1.713 121.305 119.600 -0.014 0.000 2.269 166 M HA 0.055 4.528 4.480 -0.010 0.000 0.350 166 M C 1.125 177.418 176.300 -0.013 0.000 1.429 166 M CA 0.929 56.220 55.300 -0.015 0.000 1.063 166 M CB 0.017 32.608 32.600 -0.015 0.000 1.841 166 M HN 0.998 nan 8.290 nan 0.000 0.455 167 G N 1.717 110.509 108.800 -0.013 0.000 2.176 167 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.253 167 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.253 167 G C 0.236 175.131 174.900 -0.008 0.000 0.979 167 G CA 0.415 45.508 45.100 -0.011 0.000 0.641 167 G HN 0.883 nan 8.290 nan 0.000 0.530 168 S N 0.116 115.811 115.700 -0.008 0.000 2.614 168 S HA 0.663 5.127 4.470 -0.010 0.000 0.265 168 S C 0.593 175.191 174.600 -0.003 0.000 1.303 168 S CA 0.652 58.849 58.200 -0.005 0.000 1.000 168 S CB 1.572 64.769 63.200 -0.004 0.000 0.935 168 S HN 1.815 nan 8.310 nan 0.000 0.551 169 S N 0.522 116.222 115.700 0.001 0.000 2.525 169 S HA 0.664 5.128 4.470 -0.010 0.000 0.278 169 S C -0.535 174.069 174.600 0.007 0.000 1.234 169 S CA -0.762 57.440 58.200 0.004 0.000 1.058 169 S CB 0.741 63.944 63.200 0.005 0.000 0.983 169 S HN 0.781 nan 8.310 nan 0.000 0.495 170 V N 2.874 122.793 119.914 0.009 0.000 2.638 170 V HA 0.468 4.581 4.120 -0.010 0.000 0.306 170 V C -0.568 175.537 176.094 0.018 0.000 1.052 170 V CA -0.803 61.505 62.300 0.013 0.000 0.885 170 V CB 1.971 33.800 31.823 0.011 0.000 0.999 170 V HN 0.854 nan 8.190 nan 0.000 0.424 171 V N 5.006 124.933 119.914 0.022 0.000 2.398 171 V HA 0.470 4.584 4.120 -0.010 0.000 0.286 171 V C -0.252 175.861 176.094 0.032 0.000 1.026 171 V CA -0.498 61.817 62.300 0.025 0.000 0.868 171 V CB 1.969 33.806 31.823 0.022 0.000 0.982 171 V HN 0.628 nan 8.190 nan 0.000 0.443 172 V N 6.808 126.743 119.914 0.036 0.000 2.334 172 V HA 0.448 4.562 4.120 -0.010 0.000 0.281 172 V C -0.026 176.095 176.094 0.045 0.000 1.016 172 V CA -0.367 61.959 62.300 0.043 0.000 0.832 172 V CB 1.443 33.295 31.823 0.049 0.000 0.999 172 V HN 0.655 nan 8.190 nan 0.000 0.439 173 I N 4.879 125.478 120.570 0.048 0.000 2.301 173 I HA 0.651 4.815 4.170 -0.010 0.000 0.292 173 I C 0.828 176.975 176.117 0.051 0.000 1.046 173 I CA 0.056 61.386 61.300 0.050 0.000 1.282 173 I CB 0.947 38.981 38.000 0.057 0.000 1.409 173 I HN 0.862 nan 8.210 nan 0.000 0.484 174 G N 6.693 115.524 108.800 0.051 0.000 3.355 174 G HA2 -0.112 3.842 3.960 -0.010 0.000 0.686 174 G HA3 -0.112 3.842 3.960 -0.010 0.000 0.686 174 G C -0.457 174.473 174.900 0.049 0.000 1.097 174 G CA -0.596 44.532 45.100 0.047 0.000 0.881 174 G HN 0.893 nan 8.290 nan 0.000 0.550 175 I N 0.839 121.440 120.570 0.051 0.000 3.424 175 I HA 0.576 4.740 4.170 -0.010 0.000 0.339 175 I C 0.943 177.096 176.117 0.059 0.000 1.549 175 I CA -0.214 61.124 61.300 0.063 0.000 1.049 175 I CB 0.281 38.326 38.000 0.075 0.000 1.439 175 I HN 0.694 nan 8.210 nan 0.000 0.500 176 G N 0.836 109.661 108.800 0.042 0.000 2.570 176 G HA2 0.417 4.371 3.960 -0.010 0.000 0.276 176 G HA3 0.417 4.371 3.960 -0.010 0.000 0.276 176 G C 1.032 175.950 174.900 0.031 0.000 1.346 176 G CA 0.103 45.221 45.100 0.030 0.000 1.034 176 G HN 0.394 nan 8.290 nan 0.000 0.512 177 A N -1.289 121.541 122.820 0.017 0.000 1.884 177 A HA -0.107 4.207 4.320 -0.010 0.000 0.219 177 A C 2.580 180.156 177.584 -0.013 0.000 1.197 177 A CA 2.494 54.534 52.037 0.004 0.000 0.637 177 A CB -0.922 18.073 19.000 -0.009 0.000 0.827 177 A HN 0.585 nan 8.150 nan 0.000 0.450 178 V N -0.224 119.688 119.914 -0.004 0.000 2.343 178 V HA -0.174 3.940 4.120 -0.010 0.000 0.247 178 V C 2.820 178.925 176.094 0.018 0.000 1.051 178 V CA 2.001 64.301 62.300 0.001 0.000 1.036 178 V CB -1.523 30.310 31.823 0.017 0.000 0.654 178 V HN 0.647 nan 8.190 nan 0.000 0.451 179 G N -0.280 108.538 108.800 0.030 0.000 2.422 179 G HA2 -0.199 3.755 3.960 -0.010 0.000 0.218 179 G HA3 -0.199 3.755 3.960 -0.010 0.000 0.218 179 G C 1.587 176.515 174.900 0.048 0.000 1.146 179 G CA 0.856 45.983 45.100 0.045 0.000 0.769 179 G HN 0.474 nan 8.290 nan 0.000 0.547 180 L N -0.099 121.145 121.223 0.036 0.000 2.093 180 L HA 0.003 4.337 4.340 -0.010 0.000 0.208 180 L C 2.944 179.739 176.870 -0.124 0.000 1.085 180 L CA 0.605 55.463 54.840 0.031 0.000 0.755 180 L CB -0.253 41.859 42.059 0.089 0.000 0.904 180 L HN 0.147 nan 8.230 nan 0.000 0.435 181 M N -0.615 118.915 119.600 -0.117 0.000 2.419 181 M HA -0.005 4.469 4.480 -0.010 0.000 0.264 181 M C 2.298 178.695 176.300 0.162 0.000 1.082 181 M CA 1.215 56.480 55.300 -0.059 0.000 1.119 181 M CB -1.335 31.189 32.600 -0.126 0.000 1.398 181 M HN 0.274 nan 8.290 nan 0.000 0.453 182 G N 0.710 109.571 108.800 0.101 0.000 2.421 182 G HA2 -0.172 3.782 3.960 -0.010 0.000 0.216 182 G HA3 -0.172 3.782 3.960 -0.010 0.000 0.216 182 G C 1.646 176.592 174.900 0.076 0.000 1.171 182 G CA 0.479 45.644 45.100 0.108 0.000 0.775 182 G HN 0.404 nan 8.290 nan 0.000 0.543 183 I N 1.444 122.056 120.570 0.069 0.000 2.163 183 I HA -0.226 3.938 4.170 -0.010 0.000 0.243 183 I C 3.317 179.473 176.117 0.066 0.000 1.085 183 I CA 1.120 62.464 61.300 0.073 0.000 1.347 183 I CB -0.212 37.858 38.000 0.116 0.000 1.044 183 I HN 0.255 nan 8.210 nan 0.000 0.408 184 A N 0.775 123.644 122.820 0.081 0.000 1.877 184 A HA -0.156 4.157 4.320 -0.010 0.000 0.216 184 A C 2.443 179.984 177.584 -0.072 0.000 1.186 184 A CA 2.006 54.097 52.037 0.089 0.000 0.620 184 A CB -1.529 17.533 19.000 0.103 0.000 0.822 184 A HN 0.473 nan 8.150 nan 0.000 0.443 185 G N -0.566 108.152 108.800 -0.136 0.000 2.418 185 G HA2 -0.016 3.938 3.960 -0.010 0.000 0.217 185 G HA3 -0.016 3.938 3.960 -0.010 0.000 0.217 185 G C 1.754 176.494 174.900 -0.267 0.000 1.158 185 G CA 1.543 46.313 45.100 -0.550 0.000 0.771 185 G HN 0.842 nan 8.290 nan 0.000 0.545 186 A N 1.017 123.774 122.820 -0.105 0.000 1.908 186 A HA -0.080 4.234 4.320 -0.010 0.000 0.218 186 A C 2.204 179.746 177.584 -0.071 0.000 1.181 186 A CA 2.490 54.488 52.037 -0.064 0.000 0.627 186 A CB -0.392 18.598 19.000 -0.017 0.000 0.818 186 A HN 0.426 nan 8.150 nan 0.000 0.445 187 K N 0.229 120.590 120.400 -0.064 0.000 2.097 187 K HA 0.048 4.362 4.320 -0.010 0.000 0.205 187 K C 1.463 178.015 176.600 -0.081 0.000 1.050 187 K CA 1.369 57.626 56.287 -0.051 0.000 0.938 187 K CB -0.587 31.901 32.500 -0.021 0.000 0.718 187 K HN 0.421 nan 8.250 nan 0.000 0.442 188 L N 0.493 121.631 121.223 -0.142 0.000 2.622 188 L HA 0.060 4.394 4.340 -0.010 0.000 0.233 188 L C 1.445 178.229 176.870 -0.143 0.000 1.156 188 L CA 0.201 54.944 54.840 -0.162 0.000 0.866 188 L CB -0.113 41.777 42.059 -0.282 0.000 0.980 188 L HN 0.094 nan 8.230 nan 0.000 0.448 189 R N -0.056 120.370 120.500 -0.124 0.000 2.397 189 R HA 0.248 4.582 4.340 -0.010 0.000 0.241 189 R C 1.079 177.346 176.300 -0.055 0.000 0.914 189 R CA 0.615 56.664 56.100 -0.086 0.000 1.071 189 R CB 0.557 30.808 30.300 -0.082 0.000 1.116 189 R HN 0.282 nan 8.270 nan 0.000 0.524 190 G N 0.845 109.614 108.800 -0.052 0.000 2.140 190 G HA2 -0.249 3.705 3.960 -0.010 0.000 0.211 190 G HA3 -0.249 3.705 3.960 -0.010 0.000 0.211 190 G C 0.268 175.152 174.900 -0.028 0.000 1.013 190 G CA 0.055 45.133 45.100 -0.036 0.000 0.705 190 G HN 0.505 nan 8.290 nan 0.000 0.508 191 A N -0.256 122.547 122.820 -0.029 0.000 2.483 191 A HA 0.694 5.008 4.320 -0.010 0.000 0.238 191 A C 1.608 179.183 177.584 -0.015 0.000 1.070 191 A CA 1.377 53.403 52.037 -0.019 0.000 0.770 191 A CB 0.312 19.303 19.000 -0.016 0.000 1.008 191 A HN 1.571 nan 8.150 nan 0.000 0.497 192 G N 0.608 109.402 108.800 -0.010 0.000 2.535 192 G HA2 0.139 4.093 3.960 -0.010 0.000 0.210 192 G HA3 0.139 4.093 3.960 -0.010 0.000 0.210 192 G C 0.726 175.623 174.900 -0.005 0.000 1.593 192 G CA -0.064 45.031 45.100 -0.008 0.000 0.948 192 G HN 0.850 nan 8.290 nan 0.000 0.476 193 R N 0.225 120.723 120.500 -0.002 0.000 2.442 193 R HA 0.352 4.686 4.340 -0.010 0.000 0.291 193 R C -0.826 175.477 176.300 0.005 0.000 1.069 193 R CA 0.072 56.173 56.100 0.002 0.000 1.022 193 R CB 0.061 30.363 30.300 0.002 0.000 0.976 193 R HN 0.246 nan 8.270 nan 0.000 0.443 194 I N 6.614 127.189 120.570 0.010 0.000 2.439 194 I HA 0.265 4.429 4.170 -0.010 0.000 0.283 194 I C -0.397 175.733 176.117 0.022 0.000 1.023 194 I CA -0.536 60.774 61.300 0.017 0.000 1.100 194 I CB 1.721 39.734 38.000 0.022 0.000 1.238 194 I HN 0.481 nan 8.210 nan 0.000 0.445 195 I N 5.611 126.194 120.570 0.020 0.000 2.304 195 I HA 0.396 4.560 4.170 -0.010 0.000 0.291 195 I C 0.836 176.969 176.117 0.027 0.000 1.018 195 I CA -0.252 61.060 61.300 0.019 0.000 1.260 195 I CB 1.297 39.303 38.000 0.011 0.000 1.390 195 I HN 0.589 nan 8.210 nan 0.000 0.475 196 G N 5.531 114.351 108.800 0.033 0.000 2.367 196 G HA2 0.569 4.523 3.960 -0.010 0.000 0.314 196 G HA3 0.569 4.523 3.960 -0.010 0.000 0.314 196 G C -0.729 174.190 174.900 0.033 0.000 1.130 196 G CA -0.326 44.799 45.100 0.043 0.000 0.864 196 G HN 0.351 nan 8.290 nan 0.000 0.486 197 V N 1.462 121.398 119.914 0.036 0.000 2.378 197 V HA 0.916 5.029 4.120 -0.010 0.000 0.288 197 V C 0.630 176.752 176.094 0.048 0.000 1.016 197 V CA 0.468 62.787 62.300 0.031 0.000 0.840 197 V CB 0.700 32.538 31.823 0.025 0.000 0.994 197 V HN 1.398 nan 8.190 nan 0.000 0.431 198 G N 3.151 111.980 108.800 0.049 0.000 2.313 198 G HA2 0.469 4.422 3.960 -0.010 0.000 0.296 198 G HA3 0.469 4.422 3.960 -0.010 0.000 0.296 198 G C -0.116 174.814 174.900 0.050 0.000 1.356 198 G CA 0.282 45.415 45.100 0.056 0.000 0.833 198 G HN 1.013 nan 8.290 nan 0.000 0.552 199 S N -1.653 114.074 115.700 0.046 0.000 2.546 199 S HA 0.234 4.698 4.470 -0.010 0.000 0.282 199 S C 0.599 175.218 174.600 0.032 0.000 1.074 199 S CA -0.110 58.114 58.200 0.039 0.000 1.254 199 S CB 0.268 63.494 63.200 0.043 0.000 1.103 199 S HN 0.657 nan 8.310 nan 0.000 0.589 200 R N 2.797 123.316 120.500 0.031 0.000 2.488 200 R HA 0.156 4.489 4.340 -0.010 0.000 0.317 200 R C -1.958 174.359 176.300 0.028 0.000 0.941 200 R CA -0.863 55.253 56.100 0.026 0.000 1.076 200 R CB -0.011 30.304 30.300 0.025 0.000 0.917 200 R HN 0.251 nan 8.270 nan 0.000 0.407 201 P HA -0.224 nan 4.420 nan 0.000 0.216 201 P C 1.063 178.376 177.300 0.020 0.000 1.150 201 P CA 1.190 64.302 63.100 0.020 0.000 0.843 201 P CB 0.106 31.814 31.700 0.013 0.000 0.787 202 I N -1.518 119.065 120.570 0.021 0.000 2.439 202 I HA -0.211 3.953 4.170 -0.010 0.000 0.251 202 I C 1.546 177.684 176.117 0.035 0.000 1.139 202 I CA 1.161 62.472 61.300 0.018 0.000 1.438 202 I CB -0.091 37.919 38.000 0.017 0.000 1.085 202 I HN -0.005 nan 8.210 nan 0.000 0.427 203 C N -0.409 118.918 119.300 0.046 0.000 2.457 203 C HA -0.075 4.379 4.460 -0.010 0.000 0.278 203 C C 2.716 177.751 174.990 0.075 0.000 1.309 203 C CA 0.356 59.414 59.018 0.066 0.000 1.735 203 C CB -0.674 27.102 27.740 0.059 0.000 1.992 203 C HN 0.382 nan 8.230 nan 0.000 0.493 204 V N 1.203 121.151 119.914 0.057 0.000 2.287 204 V HA -0.198 3.916 4.120 -0.010 0.000 0.248 204 V C 2.606 178.736 176.094 0.061 0.000 1.053 204 V CA 1.926 64.260 62.300 0.056 0.000 1.027 204 V CB -0.601 31.246 31.823 0.040 0.000 0.646 204 V HN 0.507 nan 8.190 nan 0.000 0.447 205 E N 0.264 120.492 120.200 0.046 0.000 2.051 205 E HA -0.180 4.164 4.350 -0.010 0.000 0.192 205 E C 2.391 179.027 176.600 0.059 0.000 0.991 205 E CA 1.525 57.949 56.400 0.039 0.000 0.799 205 E CB -0.674 29.030 29.700 0.007 0.000 0.748 205 E HN 0.557 nan 8.360 nan 0.000 0.449 206 A N 1.663 124.519 122.820 0.061 0.000 1.917 206 A HA -0.182 4.132 4.320 -0.010 0.000 0.219 206 A C 2.448 180.166 177.584 0.223 0.000 1.182 206 A CA 2.450 54.549 52.037 0.104 0.000 0.633 206 A CB -0.693 18.406 19.000 0.165 0.000 0.819 206 A HN 0.282 nan 8.150 nan 0.000 0.448 207 A N -0.299 122.640 122.820 0.199 0.000 1.902 207 A HA -0.186 4.128 4.320 -0.010 0.000 0.217 207 A C 2.120 179.803 177.584 0.165 0.000 1.181 207 A CA 1.915 54.075 52.037 0.206 0.000 0.623 207 A CB -0.446 18.635 19.000 0.135 0.000 0.818 207 A HN 0.574 nan 8.150 nan 0.000 0.443 208 K N -1.564 118.906 120.400 0.117 0.000 2.057 208 K HA -0.095 4.219 4.320 -0.010 0.000 0.206 208 K C 1.773 178.415 176.600 0.069 0.000 1.050 208 K CA 1.485 57.820 56.287 0.080 0.000 0.935 208 K CB -0.366 32.172 32.500 0.064 0.000 0.715 208 K HN 0.485 nan 8.250 nan 0.000 0.439 209 F N 0.557 120.454 119.950 -0.088 0.000 2.161 209 F HA -0.246 4.274 4.527 -0.011 0.000 0.300 209 F C 1.529 177.207 175.800 -0.204 0.000 1.089 209 F CA 1.500 59.380 58.000 -0.199 0.000 1.282 209 F CB -0.087 38.700 39.000 -0.355 0.000 1.010 209 F HN 0.010 nan 8.300 nan 0.000 0.485 210 Y N -0.099 120.245 120.300 0.073 0.000 2.546 210 Y HA 0.277 4.821 4.550 -0.010 0.000 0.287 210 Y C 1.919 177.788 175.900 -0.051 0.000 1.158 210 Y CA 0.457 58.554 58.100 -0.006 0.000 1.307 210 Y CB 0.112 38.655 38.460 0.139 0.000 1.036 210 Y HN 0.211 nan 8.280 nan 0.000 0.532 211 G N -1.247 107.591 108.800 0.063 0.000 2.273 211 G HA2 -0.032 3.922 3.960 -0.010 0.000 0.162 211 G HA3 -0.032 3.922 3.960 -0.010 0.000 0.162 211 G C 0.158 175.080 174.900 0.035 0.000 1.006 211 G CA -0.443 44.670 45.100 0.022 0.000 0.704 211 G HN 0.454 nan 8.290 nan 0.000 0.487 212 A N 1.034 123.891 122.820 0.062 0.000 2.520 212 A HA 0.578 4.892 4.320 -0.010 0.000 0.245 212 A C 1.602 179.204 177.584 0.030 0.000 1.072 212 A CA 1.578 53.645 52.037 0.050 0.000 0.761 212 A CB 0.262 19.301 19.000 0.065 0.000 1.004 212 A HN 1.355 nan 8.150 nan 0.000 0.499 213 T N -0.796 113.770 114.554 0.020 0.000 3.065 213 T HA 0.250 4.593 4.350 -0.010 0.000 0.252 213 T C -0.097 174.611 174.700 0.013 0.000 1.099 213 T CA 0.899 63.006 62.100 0.012 0.000 1.063 213 T CB -0.274 68.598 68.868 0.006 0.000 0.948 213 T HN 0.621 nan 8.240 nan 0.000 0.506 214 D N 0.127 120.537 120.400 0.017 0.000 2.753 214 D HA 0.563 5.197 4.640 -0.010 0.000 0.224 214 D C -1.317 174.994 176.300 0.019 0.000 1.213 214 D CA -0.629 53.380 54.000 0.014 0.000 0.833 214 D CB 1.752 42.557 40.800 0.008 0.000 1.607 214 D HN 0.021 nan 8.370 nan 0.000 0.463 215 I N 1.911 122.491 120.570 0.017 0.000 2.466 215 I HA 0.370 4.534 4.170 -0.010 0.000 0.289 215 I C -0.835 175.287 176.117 0.007 0.000 1.026 215 I CA -0.515 60.796 61.300 0.019 0.000 1.078 215 I CB 1.380 39.396 38.000 0.026 0.000 1.249 215 I HN 0.329 nan 8.210 nan 0.000 0.429 216 L N 6.160 127.383 121.223 -0.000 0.000 2.322 216 L HA 0.491 4.825 4.340 -0.010 0.000 0.281 216 L C 0.047 176.907 176.870 -0.016 0.000 1.014 216 L CA -0.484 54.344 54.840 -0.021 0.000 0.815 216 L CB 1.726 43.757 42.059 -0.048 0.000 1.247 216 L HN 0.563 nan 8.230 nan 0.000 0.421 217 N N 1.198 119.890 118.700 -0.014 0.000 2.417 217 N HA 0.263 4.997 4.740 -0.010 0.000 0.300 217 N C -1.127 174.393 175.510 0.016 0.000 1.102 217 N CA -0.651 52.411 53.050 0.019 0.000 0.886 217 N CB 1.703 40.208 38.487 0.030 0.000 1.203 217 N HN 0.504 nan 8.380 nan 0.000 0.496 218 Y N 2.398 122.692 120.300 -0.010 0.000 2.636 218 Y HA 0.041 4.586 4.550 -0.008 0.000 0.334 218 Y C 1.109 176.984 175.900 -0.041 0.000 1.286 218 Y CA 0.501 58.585 58.100 -0.027 0.000 1.688 218 Y CB -0.140 38.305 38.460 -0.025 0.000 1.662 218 Y HN 0.672 nan 8.280 nan 0.000 0.465 219 K N -0.425 120.060 120.400 0.142 0.000 2.633 219 K HA -0.018 4.295 4.320 -0.010 0.000 0.166 219 K C 0.435 177.055 176.600 0.033 0.000 1.858 219 K CA -0.039 56.298 56.287 0.083 0.000 1.287 219 K CB -0.413 32.119 32.500 0.054 0.000 1.944 219 K HN 0.211 nan 8.250 nan 0.000 0.583 220 N N 1.939 120.645 118.700 0.009 0.000 2.535 220 N HA 0.136 4.870 4.740 -0.010 0.000 0.203 220 N C 0.089 175.586 175.510 -0.021 0.000 1.301 220 N CA 1.497 54.543 53.050 -0.007 0.000 0.859 220 N CB 0.305 38.783 38.487 -0.015 0.000 1.055 220 N HN 0.625 nan 8.380 nan 0.000 0.457 221 G N -0.880 107.905 108.800 -0.024 0.000 2.566 221 G HA2 -0.181 3.773 3.960 -0.010 0.000 0.599 221 G HA3 -0.181 3.773 3.960 -0.010 0.000 0.599 221 G C -1.147 173.667 174.900 -0.144 0.000 1.292 221 G CA -0.846 44.223 45.100 -0.051 0.000 0.922 221 G HN 0.401 nan 8.290 nan 0.000 0.514 222 H N -0.010 119.057 119.070 -0.006 0.000 3.094 222 H HA 0.107 4.655 4.556 -0.013 0.000 0.320 222 H C 2.021 177.161 175.328 -0.313 0.000 1.000 222 H CA 1.007 56.990 56.048 -0.109 0.000 1.413 222 H CB 0.567 30.352 29.762 0.038 0.000 1.405 222 H HN 0.427 nan 8.280 nan 0.000 0.586 223 I N 2.845 123.117 120.570 -0.497 0.000 2.194 223 I HA -0.311 3.853 4.170 -0.010 0.000 0.246 223 I C 2.293 178.344 176.117 -0.111 0.000 1.093 223 I CA 0.944 62.040 61.300 -0.340 0.000 1.355 223 I CB -0.163 37.637 38.000 -0.333 0.000 1.046 223 I HN 0.369 nan 8.210 nan 0.000 0.413 224 V N 0.808 120.703 119.914 -0.032 0.000 2.295 224 V HA -0.292 3.821 4.120 -0.010 0.000 0.246 224 V C 2.109 178.203 176.094 -0.000 0.000 1.049 224 V CA 2.053 64.352 62.300 -0.001 0.000 1.024 224 V CB -0.720 31.113 31.823 0.016 0.000 0.648 224 V HN 0.397 nan 8.190 nan 0.000 0.447 225 D N -0.231 120.180 120.400 0.018 0.000 2.123 225 D HA -0.186 4.448 4.640 -0.010 0.000 0.196 225 D C 2.357 178.658 176.300 0.003 0.000 0.992 225 D CA 1.295 55.308 54.000 0.021 0.000 0.833 225 D CB -0.305 40.532 40.800 0.062 0.000 0.954 225 D HN 0.535 nan 8.370 nan 0.000 0.455 226 Q N 0.235 120.023 119.800 -0.019 0.000 2.084 226 Q HA -0.092 4.241 4.340 -0.010 0.000 0.202 226 Q C 2.446 178.433 176.000 -0.022 0.000 0.978 226 Q CA 0.884 56.669 55.803 -0.030 0.000 0.844 226 Q CB -0.059 28.640 28.738 -0.065 0.000 0.898 226 Q HN 0.184 nan 8.270 nan 0.000 0.426 227 V N 0.890 120.790 119.914 -0.024 0.000 2.358 227 V HA -0.262 3.852 4.120 -0.010 0.000 0.246 227 V C 2.287 178.378 176.094 -0.003 0.000 1.047 227 V CA 1.364 63.656 62.300 -0.012 0.000 1.035 227 V CB -0.424 31.394 31.823 -0.009 0.000 0.658 227 V HN 0.401 nan 8.190 nan 0.000 0.452 228 M N -0.367 119.233 119.600 -0.001 0.000 2.108 228 M HA -0.185 4.289 4.480 -0.010 0.000 0.261 228 M C 2.130 178.432 176.300 0.002 0.000 1.066 228 M CA 1.678 56.979 55.300 0.003 0.000 1.107 228 M CB -1.222 31.381 32.600 0.004 0.000 1.356 228 M HN 0.302 nan 8.290 nan 0.000 0.406 229 K N 0.123 120.524 120.400 0.001 0.000 2.057 229 K HA -0.077 4.237 4.320 -0.010 0.000 0.207 229 K C 2.028 178.628 176.600 0.000 0.000 1.049 229 K CA 1.059 57.347 56.287 0.001 0.000 0.931 229 K CB -0.237 32.264 32.500 0.001 0.000 0.714 229 K HN 0.318 nan 8.250 nan 0.000 0.440 230 L N 0.444 121.666 121.223 -0.002 0.000 2.201 230 L HA -0.099 4.235 4.340 -0.010 0.000 0.212 230 L C 1.992 178.862 176.870 0.000 0.000 1.105 230 L CA 1.251 56.091 54.840 -0.001 0.000 0.775 230 L CB -0.416 41.641 42.059 -0.003 0.000 0.913 230 L HN 0.306 nan 8.230 nan 0.000 0.440 231 T N -5.149 109.405 114.554 0.001 0.000 3.174 231 T HA 0.131 4.474 4.350 -0.010 0.000 0.269 231 T C 0.707 175.409 174.700 0.002 0.000 1.017 231 T CA -0.438 61.663 62.100 0.002 0.000 0.899 231 T CB -0.290 68.581 68.868 0.004 0.000 1.077 231 T HN 0.293 nan 8.240 nan 0.000 0.552 232 N N 1.256 119.957 118.700 0.002 0.000 2.721 232 N HA -0.247 4.487 4.740 -0.010 0.000 0.249 232 N C 1.043 176.555 175.510 0.003 0.000 1.072 232 N CA 0.614 53.665 53.050 0.002 0.000 0.710 232 N CB -1.367 37.121 38.487 0.002 0.000 0.993 232 N HN 0.976 nan 8.380 nan 0.000 0.547 233 G N -0.629 108.174 108.800 0.004 0.000 2.179 233 G HA2 -0.351 3.603 3.960 -0.010 0.000 0.260 233 G HA3 -0.351 3.603 3.960 -0.010 0.000 0.260 233 G C 0.786 175.689 174.900 0.006 0.000 0.977 233 G CA 0.916 46.019 45.100 0.005 0.000 0.641 233 G HN 0.530 nan 8.290 nan 0.000 0.533 234 K N 0.422 120.825 120.400 0.005 0.000 2.361 234 K HA 0.440 4.754 4.320 -0.010 0.000 0.196 234 K C 1.675 178.280 176.600 0.009 0.000 1.039 234 K CA 0.620 56.910 56.287 0.006 0.000 1.001 234 K CB 0.169 32.671 32.500 0.004 0.000 0.795 234 K HN 1.475 nan 8.250 nan 0.000 0.495 235 G N 1.089 109.895 108.800 0.010 0.000 2.741 235 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.222 235 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.222 235 G C -0.341 174.567 174.900 0.013 0.000 1.364 235 G CA -0.403 44.705 45.100 0.014 0.000 0.866 235 G HN 0.253 nan 8.290 nan 0.000 0.555 236 V N -3.189 116.735 119.914 0.017 0.000 2.919 236 V HA 0.772 4.886 4.120 -0.010 0.000 0.316 236 V C 0.921 177.026 176.094 0.019 0.000 1.077 236 V CA 0.259 62.569 62.300 0.016 0.000 0.977 236 V CB 1.971 33.804 31.823 0.016 0.000 1.039 236 V HN 0.712 nan 8.190 nan 0.000 0.441 237 D N 0.769 121.178 120.400 0.015 0.000 2.149 237 D HA 0.035 4.669 4.640 -0.010 0.000 0.201 237 D C 0.412 176.725 176.300 0.022 0.000 0.972 237 D CA 1.267 55.276 54.000 0.015 0.000 0.835 237 D CB 0.250 41.055 40.800 0.008 0.000 0.966 237 D HN 0.434 nan 8.370 nan 0.000 0.476 238 R N -0.014 120.499 120.500 0.022 0.000 2.698 238 R HA 0.529 4.863 4.340 -0.010 0.000 0.275 238 R C -1.037 175.281 176.300 0.030 0.000 1.001 238 R CA -0.728 55.388 56.100 0.026 0.000 0.896 238 R CB 2.397 32.708 30.300 0.017 0.000 1.218 238 R HN -0.225 nan 8.270 nan 0.000 0.462 239 V N 3.717 123.653 119.914 0.037 0.000 2.531 239 V HA 0.538 4.652 4.120 -0.010 0.000 0.301 239 V C 0.063 176.182 176.094 0.042 0.000 1.034 239 V CA -0.735 61.589 62.300 0.040 0.000 0.865 239 V CB 2.295 34.146 31.823 0.046 0.000 0.995 239 V HN 0.563 nan 8.190 nan 0.000 0.424 240 I N 5.098 125.693 120.570 0.042 0.000 2.339 240 I HA 0.436 4.599 4.170 -0.010 0.000 0.290 240 I C -0.171 175.980 176.117 0.056 0.000 0.994 240 I CA -0.336 60.992 61.300 0.047 0.000 1.191 240 I CB 1.629 39.656 38.000 0.043 0.000 1.343 240 I HN 0.475 nan 8.210 nan 0.000 0.458 241 M N 5.824 125.465 119.600 0.067 0.000 2.094 241 M HA 0.334 4.807 4.480 -0.010 0.000 0.348 241 M C 0.634 176.976 176.300 0.071 0.000 1.267 241 M CA -0.010 55.336 55.300 0.077 0.000 1.125 241 M CB 1.329 33.995 32.600 0.109 0.000 1.527 241 M HN 0.764 nan 8.290 nan 0.000 0.447 242 A N 2.772 125.623 122.820 0.052 0.000 2.382 242 A HA 0.686 5.000 4.320 -0.010 0.000 0.228 242 A C 0.737 178.335 177.584 0.023 0.000 1.217 242 A CA 0.322 52.386 52.037 0.044 0.000 0.923 242 A CB 0.486 19.515 19.000 0.048 0.000 0.979 242 A HN 0.827 nan 8.150 nan 0.000 0.515 243 G N -2.990 105.814 108.800 0.006 0.000 2.441 243 G HA2 0.610 4.564 3.960 -0.010 0.000 0.294 243 G HA3 0.610 4.564 3.960 -0.010 0.000 0.294 243 G C 0.051 174.939 174.900 -0.020 0.000 1.393 243 G CA 0.215 45.307 45.100 -0.013 0.000 0.796 243 G HN 1.816 nan 8.290 nan 0.000 0.494 244 G N -1.606 107.180 108.800 -0.024 0.000 2.627 244 G HA2 0.475 4.429 3.960 -0.010 0.000 0.214 244 G HA3 0.475 4.429 3.960 -0.010 0.000 0.214 244 G C 0.610 175.479 174.900 -0.051 0.000 1.331 244 G CA 0.418 45.510 45.100 -0.013 0.000 0.891 244 G HN 2.098 nan 8.290 nan 0.000 0.539 245 G N -1.559 107.233 108.800 -0.012 0.000 2.510 245 G HA2 0.634 4.588 3.960 -0.010 0.000 0.280 245 G HA3 0.634 4.588 3.960 -0.010 0.000 0.280 245 G C 1.421 176.367 174.900 0.077 0.000 1.386 245 G CA 1.105 46.206 45.100 0.001 0.000 1.047 245 G HN 2.005 nan 8.290 nan 0.000 0.527 246 S N -0.781 114.995 115.700 0.127 0.000 2.593 246 S HA -0.018 4.446 4.470 -0.010 0.000 0.217 246 S C 1.574 176.225 174.600 0.084 0.000 0.966 246 S CA 0.958 59.268 58.200 0.184 0.000 0.914 246 S CB 0.124 63.400 63.200 0.125 0.000 0.776 246 S HN 0.699 nan 8.310 nan 0.000 0.523 247 E N 1.733 121.971 120.200 0.064 0.000 2.418 247 E HA -0.069 4.275 4.350 -0.010 0.000 0.197 247 E C 1.075 177.717 176.600 0.071 0.000 1.026 247 E CA 0.900 57.331 56.400 0.051 0.000 0.862 247 E CB -1.264 28.464 29.700 0.047 0.000 0.799 247 E HN 0.404 nan 8.360 nan 0.000 0.518 248 T N 1.811 116.418 114.554 0.089 0.000 2.759 248 T HA -0.127 4.216 4.350 -0.010 0.000 0.269 248 T C 1.705 176.451 174.700 0.076 0.000 1.042 248 T CA 1.273 63.430 62.100 0.095 0.000 1.140 248 T CB -0.283 68.645 68.868 0.100 0.000 0.864 248 T HN 0.130 nan 8.240 nan 0.000 0.455 249 L N 1.205 122.466 121.223 0.064 0.000 1.989 249 L HA -0.065 4.269 4.340 -0.010 0.000 0.211 249 L C 2.598 179.468 176.870 0.000 0.000 1.071 249 L CA 2.042 56.892 54.840 0.016 0.000 0.749 249 L CB -1.241 40.794 42.059 -0.040 0.000 0.890 249 L HN 0.183 nan 8.230 nan 0.000 0.431 250 S N -1.213 114.487 115.700 0.001 0.000 2.370 250 S HA -0.280 4.184 4.470 -0.010 0.000 0.226 250 S C 1.938 176.558 174.600 0.033 0.000 1.033 250 S CA 1.755 59.958 58.200 0.005 0.000 1.011 250 S CB -0.257 62.948 63.200 0.009 0.000 0.852 250 S HN 0.703 nan 8.310 nan 0.000 0.457 251 Q N 0.354 120.185 119.800 0.053 0.000 2.084 251 Q HA -0.048 4.286 4.340 -0.010 0.000 0.202 251 Q C 2.548 178.578 176.000 0.051 0.000 0.978 251 Q CA 1.501 57.341 55.803 0.062 0.000 0.844 251 Q CB -0.407 28.382 28.738 0.085 0.000 0.898 251 Q HN 0.694 nan 8.270 nan 0.000 0.426 252 A N 0.472 123.323 122.820 0.051 0.000 1.877 252 A HA -0.132 4.182 4.320 -0.010 0.000 0.216 252 A C 2.361 179.981 177.584 0.061 0.000 1.186 252 A CA 1.309 53.377 52.037 0.052 0.000 0.620 252 A CB -0.727 18.305 19.000 0.052 0.000 0.822 252 A HN 0.211 nan 8.150 nan 0.000 0.443 253 V N 0.116 120.066 119.914 0.060 0.000 2.407 253 V HA -0.269 3.845 4.120 -0.010 0.000 0.248 253 V C 2.391 178.543 176.094 0.097 0.000 1.055 253 V CA 2.386 64.746 62.300 0.100 0.000 1.049 253 V CB -0.635 31.240 31.823 0.087 0.000 0.662 253 V HN 0.549 nan 8.190 nan 0.000 0.455 254 K N -0.870 119.570 120.400 0.067 0.000 2.228 254 K HA 0.026 4.340 4.320 -0.010 0.000 0.202 254 K C 2.053 178.680 176.600 0.045 0.000 1.051 254 K CA 1.122 57.441 56.287 0.054 0.000 0.960 254 K CB -0.112 32.411 32.500 0.038 0.000 0.743 254 K HN 0.412 nan 8.250 nan 0.000 0.458 255 M N 0.786 120.413 119.600 0.045 0.000 2.394 255 M HA -0.020 4.454 4.480 -0.010 0.000 0.266 255 M C 0.559 176.882 176.300 0.039 0.000 1.098 255 M CA 0.344 55.666 55.300 0.035 0.000 1.149 255 M CB 0.304 32.922 32.600 0.030 0.000 1.369 255 M HN -0.124 nan 8.290 nan 0.000 0.450 256 V N -0.032 119.914 119.914 0.053 0.000 2.881 256 V HA 0.210 4.324 4.120 -0.010 0.000 0.303 256 V C 0.111 176.236 176.094 0.050 0.000 1.070 256 V CA -1.259 61.073 62.300 0.053 0.000 1.074 256 V CB 0.205 32.070 31.823 0.070 0.000 1.012 256 V HN 0.172 nan 8.190 nan 0.000 0.482 257 K N 3.155 123.578 120.400 0.039 0.000 2.414 257 K HA 0.258 4.572 4.320 -0.010 0.000 0.272 257 K C -2.418 174.205 176.600 0.038 0.000 0.993 257 K CA -1.174 55.132 56.287 0.031 0.000 0.964 257 K CB 0.004 32.516 32.500 0.019 0.000 0.925 257 K HN 0.543 nan 8.250 nan 0.000 0.487 258 P HA -0.100 nan 4.420 nan 0.000 0.262 258 P C 0.554 177.872 177.300 0.030 0.000 1.182 258 P CA 0.935 64.054 63.100 0.032 0.000 0.761 258 P CB 0.447 32.160 31.700 0.021 0.000 0.795 259 G N 1.698 110.531 108.800 0.055 0.000 2.176 259 G HA2 -0.169 3.785 3.960 -0.010 0.000 0.253 259 G HA3 -0.169 3.785 3.960 -0.010 0.000 0.253 259 G C 0.640 175.561 174.900 0.035 0.000 0.979 259 G CA -0.107 45.011 45.100 0.030 0.000 0.641 259 G HN 0.888 nan 8.290 nan 0.000 0.530 260 G N -0.658 108.171 108.800 0.048 0.000 2.588 260 G HA2 0.614 4.568 3.960 -0.010 0.000 0.278 260 G HA3 0.614 4.568 3.960 -0.010 0.000 0.278 260 G C -0.102 174.838 174.900 0.066 0.000 1.307 260 G CA -0.382 44.747 45.100 0.048 0.000 1.016 260 G HN 0.749 nan 8.290 nan 0.000 0.503 261 I N -0.291 120.314 120.570 0.058 0.000 2.545 261 I HA 0.344 4.508 4.170 -0.010 0.000 0.292 261 I C -0.748 175.406 176.117 0.062 0.000 1.040 261 I CA -0.528 60.810 61.300 0.064 0.000 1.068 261 I CB 2.393 40.420 38.000 0.045 0.000 1.251 261 I HN 0.173 nan 8.210 nan 0.000 0.424 262 I N 4.170 124.784 120.570 0.073 0.000 2.362 262 I HA 0.227 4.391 4.170 -0.010 0.000 0.289 262 I C 0.036 176.184 176.117 0.051 0.000 0.994 262 I CA -0.200 61.138 61.300 0.063 0.000 1.158 262 I CB 1.795 39.837 38.000 0.071 0.000 1.315 262 I HN 0.462 nan 8.210 nan 0.000 0.451 263 S N 5.668 121.394 115.700 0.043 0.000 2.498 263 S HA 0.319 4.783 4.470 -0.010 0.000 0.324 263 S C -0.501 174.131 174.600 0.053 0.000 1.071 263 S CA -0.666 57.554 58.200 0.033 0.000 1.113 263 S CB 0.344 63.550 63.200 0.010 0.000 0.976 263 S HN 0.638 nan 8.310 nan 0.000 0.462 264 N N 4.422 123.163 118.700 0.068 0.000 2.422 264 N HA 0.366 5.100 4.740 -0.010 0.000 0.266 264 N C 0.747 176.328 175.510 0.118 0.000 1.007 264 N CA -0.487 52.629 53.050 0.110 0.000 0.941 264 N CB 0.557 39.126 38.487 0.136 0.000 1.115 264 N HN 0.725 nan 8.380 nan 0.000 0.492 265 I N -0.839 119.801 120.570 0.118 0.000 4.154 265 I HA 0.388 4.552 4.170 -0.010 0.000 0.334 265 I C 0.108 176.299 176.117 0.123 0.000 1.371 265 I CA -0.541 60.831 61.300 0.120 0.000 1.110 265 I CB -0.231 37.831 38.000 0.104 0.000 1.085 265 I HN 0.307 nan 8.210 nan 0.000 0.398 266 N N 2.564 121.342 118.700 0.131 0.000 2.452 266 N HA -0.092 4.642 4.740 -0.010 0.000 0.266 266 N C -0.670 174.954 175.510 0.190 0.000 1.209 266 N CA 0.013 53.104 53.050 0.070 0.000 0.929 266 N CB 0.181 38.597 38.487 -0.117 0.000 1.063 266 N HN 0.259 nan 8.380 nan 0.000 0.472 267 Y N 5.924 126.240 120.300 0.027 0.000 2.640 267 Y HA 0.090 4.638 4.550 -0.003 0.000 0.355 267 Y C -0.056 175.825 175.900 -0.031 0.000 1.088 267 Y CA -0.667 57.484 58.100 0.084 0.000 1.443 267 Y CB -0.896 37.645 38.460 0.135 0.000 1.224 267 Y HN 0.493 nan 8.280 nan 0.000 0.516 268 H N 3.930 123.064 119.070 0.108 0.000 2.767 268 H HA 0.163 4.707 4.556 -0.020 0.000 0.316 268 H C 0.827 175.956 175.328 -0.331 0.000 1.059 268 H CA 0.688 56.656 56.048 -0.134 0.000 1.461 268 H CB 1.170 30.913 29.762 -0.031 0.000 1.475 268 H HN 0.908 nan 8.280 nan 0.000 0.531 269 G N 2.067 110.536 108.800 -0.552 0.000 3.062 269 G HA2 0.049 4.002 3.960 -0.010 0.000 0.228 269 G HA3 0.049 4.002 3.960 -0.010 0.000 0.228 269 G C 0.093 174.847 174.900 -0.243 0.000 1.094 269 G CA 0.237 44.972 45.100 -0.607 0.000 0.782 269 G HN 0.593 nan 8.290 nan 0.000 0.541 270 S N -1.662 113.945 115.700 -0.155 0.000 2.625 270 S HA 0.767 5.231 4.470 -0.010 0.000 0.271 270 S C -0.274 174.307 174.600 -0.031 0.000 1.161 270 S CA -0.009 58.149 58.200 -0.070 0.000 0.820 270 S CB 1.855 65.014 63.200 -0.067 0.000 1.137 270 S HN 1.805 nan 8.310 nan 0.000 0.470 271 G N 0.903 109.691 108.800 -0.020 0.000 2.719 271 G HA2 0.025 3.978 3.960 -0.010 0.000 0.686 271 G HA3 0.025 3.978 3.960 -0.010 0.000 0.686 271 G C -0.378 174.512 174.900 -0.016 0.000 1.201 271 G CA -0.030 45.061 45.100 -0.015 0.000 0.768 271 G HN 0.678 nan 8.290 nan 0.000 0.629 272 D N 0.249 120.638 120.400 -0.019 0.000 2.162 272 D HA 0.378 5.012 4.640 -0.010 0.000 0.203 272 D C 1.581 177.861 176.300 -0.033 0.000 0.967 272 D CA 2.228 56.214 54.000 -0.022 0.000 0.840 272 D CB 0.238 41.026 40.800 -0.020 0.000 0.972 272 D HN 1.196 nan 8.370 nan 0.000 0.482 273 A N -0.559 122.236 122.820 -0.041 0.000 2.556 273 A HA 0.615 4.929 4.320 -0.010 0.000 0.294 273 A C -1.525 176.013 177.584 -0.076 0.000 1.091 273 A CA -0.587 51.414 52.037 -0.061 0.000 0.704 273 A CB 1.121 20.087 19.000 -0.058 0.000 1.300 273 A HN 0.002 nan 8.150 nan 0.000 0.406 274 L N 0.721 121.876 121.223 -0.113 0.000 2.322 274 L HA 0.579 4.913 4.340 -0.010 0.000 0.279 274 L C -0.415 176.381 176.870 -0.124 0.000 1.036 274 L CA 0.040 54.801 54.840 -0.130 0.000 0.807 274 L CB 1.304 43.237 42.059 -0.210 0.000 1.226 274 L HN 0.578 nan 8.230 nan 0.000 0.433 275 L N 4.117 125.279 121.223 -0.102 0.000 2.295 275 L HA 0.557 4.891 4.340 -0.010 0.000 0.285 275 L C -0.502 176.281 176.870 -0.144 0.000 1.035 275 L CA -0.469 54.306 54.840 -0.107 0.000 0.806 275 L CB 1.304 43.324 42.059 -0.066 0.000 1.214 275 L HN 0.448 nan 8.230 nan 0.000 0.426 276 I N 4.178 124.627 120.570 -0.202 0.000 2.321 276 I HA 0.290 4.454 4.170 -0.010 0.000 0.291 276 I C -1.986 174.040 176.117 -0.151 0.000 0.998 276 I CA -1.931 59.200 61.300 -0.282 0.000 1.227 276 I CB 1.540 39.183 38.000 -0.595 0.000 1.368 276 I HN 0.356 nan 8.210 nan 0.000 0.466 277 P HA 0.142 nan 4.420 nan 0.000 0.270 277 P C 0.536 177.879 177.300 0.072 0.000 1.242 277 P CA -0.253 62.849 63.100 0.004 0.000 0.768 277 P CB 0.756 32.472 31.700 0.027 0.000 0.820 278 R N 2.977 123.521 120.500 0.072 0.000 2.097 278 R HA -0.147 4.187 4.340 -0.010 0.000 0.236 278 R C 1.523 177.913 176.300 0.150 0.000 1.135 278 R CA 1.958 58.135 56.100 0.129 0.000 0.934 278 R CB -0.767 29.581 30.300 0.080 0.000 0.846 278 R HN 0.221 nan 8.270 nan 0.000 0.431 279 V N 1.087 121.056 119.914 0.093 0.000 2.287 279 V HA -0.221 3.892 4.120 -0.010 0.000 0.248 279 V C 1.873 178.019 176.094 0.088 0.000 1.053 279 V CA 2.223 64.566 62.300 0.072 0.000 1.027 279 V CB -0.497 31.353 31.823 0.044 0.000 0.646 279 V HN 0.410 nan 8.190 nan 0.000 0.447 280 E N -1.722 118.542 120.200 0.106 0.000 2.427 280 E HA -0.138 4.206 4.350 -0.010 0.000 0.196 280 E C 1.427 178.142 176.600 0.192 0.000 1.028 280 E CA 0.298 56.766 56.400 0.113 0.000 0.864 280 E CB -0.175 29.580 29.700 0.092 0.000 0.813 280 E HN 0.757 nan 8.360 nan 0.000 0.514 281 W N 0.876 122.174 121.300 -0.004 0.000 3.438 281 W HA 0.274 4.934 4.660 0.000 0.000 0.322 281 W C 0.877 177.388 176.519 -0.014 0.000 1.261 281 W CA 0.502 57.843 57.345 -0.007 0.000 1.788 281 W CB -0.154 29.299 29.460 -0.012 0.000 1.065 281 W HN 0.119 nan 8.180 nan 0.000 0.715 282 G N 0.823 109.636 108.800 0.023 0.000 2.305 282 G HA2 -0.353 3.601 3.960 -0.010 0.000 0.287 282 G HA3 -0.353 3.601 3.960 -0.010 0.000 0.287 282 G C 0.809 175.661 174.900 -0.080 0.000 1.036 282 G CA 0.025 45.085 45.100 -0.067 0.000 0.887 282 G HN 0.562 nan 8.290 nan 0.000 0.505 283 C N -2.555 116.759 119.300 0.024 0.000 4.297 283 C HA -0.012 4.442 4.460 -0.010 0.000 0.290 283 C C 2.395 177.378 174.990 -0.012 0.000 1.444 283 C CA 1.730 60.773 59.018 0.042 0.000 1.982 283 C CB -1.644 26.099 27.740 0.006 0.000 1.276 283 C HN 2.760 nan 8.230 nan 0.000 0.797 284 G N -1.856 106.843 108.800 -0.169 0.000 2.163 284 G HA2 -0.246 3.707 3.960 -0.010 0.000 0.213 284 G HA3 -0.246 3.707 3.960 -0.010 0.000 0.213 284 G C 0.157 174.621 174.900 -0.727 0.000 0.991 284 G CA 0.397 45.157 45.100 -0.567 0.000 0.653 284 G HN 0.623 nan 8.290 nan 0.000 0.518 285 M N 0.029 119.296 119.600 -0.555 0.000 2.340 285 M HA 0.436 4.909 4.480 -0.010 0.000 0.345 285 M C 1.871 177.915 176.300 -0.426 0.000 1.008 285 M CA 0.668 55.693 55.300 -0.458 0.000 0.987 285 M CB 1.046 33.493 32.600 -0.255 0.000 1.598 285 M HN 0.368 nan 8.290 nan 0.000 0.569 286 A N -0.948 121.593 122.820 -0.465 0.000 2.238 286 A HA 0.033 4.347 4.320 -0.010 0.000 0.208 286 A C 0.229 177.743 177.584 -0.117 0.000 1.177 286 A CA 0.441 52.336 52.037 -0.236 0.000 0.804 286 A CB -0.917 17.966 19.000 -0.196 0.000 0.823 286 A HN 0.719 nan 8.150 nan 0.000 0.482 287 H N -1.025 117.883 119.070 -0.270 0.000 2.741 287 H HA -0.152 4.398 4.556 -0.010 0.000 0.305 287 H C -0.295 174.980 175.328 -0.087 0.000 1.169 287 H CA 1.280 57.231 56.048 -0.161 0.000 1.144 287 H CB -1.627 28.078 29.762 -0.095 0.000 1.397 287 H HN 0.568 nan 8.280 nan 0.000 0.409 288 K N 1.333 121.711 120.400 -0.037 0.000 2.231 288 K HA 0.213 4.527 4.320 -0.010 0.000 0.275 288 K C 0.062 176.834 176.600 0.286 0.000 1.105 288 K CA -0.243 56.136 56.287 0.153 0.000 0.931 288 K CB 1.030 33.682 32.500 0.253 0.000 1.296 288 K HN 0.112 nan 8.250 nan 0.000 0.446 289 T N 3.458 118.126 114.554 0.191 0.000 2.884 289 T HA 0.261 4.604 4.350 -0.010 0.000 0.298 289 T C 0.371 175.175 174.700 0.173 0.000 0.998 289 T CA -0.073 62.138 62.100 0.184 0.000 1.124 289 T CB 0.408 69.347 68.868 0.119 0.000 0.931 289 T HN 0.331 nan 8.240 nan 0.000 0.531 290 I N 3.846 124.513 120.570 0.161 0.000 2.382 290 I HA 0.383 4.547 4.170 -0.010 0.000 0.286 290 I C 0.253 176.406 176.117 0.060 0.000 1.002 290 I CA -0.693 60.660 61.300 0.089 0.000 1.135 290 I CB 1.213 39.233 38.000 0.034 0.000 1.288 290 I HN 0.369 nan 8.210 nan 0.000 0.448 291 K N 4.273 124.703 120.400 0.050 0.000 2.281 291 K HA 0.876 5.190 4.320 -0.010 0.000 0.242 291 K C -0.340 176.286 176.600 0.044 0.000 0.971 291 K CA -1.035 55.278 56.287 0.044 0.000 0.834 291 K CB 2.636 35.158 32.500 0.037 0.000 1.181 291 K HN 0.757 nan 8.250 nan 0.000 0.435 292 G N 0.021 108.856 108.800 0.059 0.000 2.659 292 G HA2 0.536 4.490 3.960 -0.010 0.000 0.291 292 G HA3 0.536 4.490 3.960 -0.010 0.000 0.291 292 G C -1.216 173.760 174.900 0.126 0.000 1.379 292 G CA -0.610 44.540 45.100 0.084 0.000 1.254 292 G HN 0.666 nan 8.290 nan 0.000 0.590 293 G N 0.738 109.641 108.800 0.172 0.000 2.682 293 G HA2 0.639 4.593 3.960 -0.010 0.000 0.300 293 G HA3 0.639 4.593 3.960 -0.010 0.000 0.300 293 G C -0.962 174.080 174.900 0.236 0.000 1.391 293 G CA -0.820 44.438 45.100 0.263 0.000 0.990 293 G HN 0.935 nan 8.290 nan 0.000 0.501 294 L N 2.725 124.028 121.223 0.134 0.000 2.456 294 L HA 0.400 4.733 4.340 -0.010 0.000 0.272 294 L C 1.363 178.145 176.870 -0.146 0.000 1.189 294 L CA -0.928 53.894 54.840 -0.032 0.000 0.846 294 L CB 0.098 42.100 42.059 -0.095 0.000 1.111 294 L HN 0.793 nan 8.230 nan 0.000 0.475 295 C N 4.514 123.707 119.300 -0.180 0.000 2.665 295 C HA 0.348 4.801 4.460 -0.010 0.000 0.416 295 C C -1.944 172.853 174.990 -0.321 0.000 1.305 295 C CA -1.417 57.441 59.018 -0.266 0.000 1.903 295 C CB -0.659 26.988 27.740 -0.154 0.000 2.704 295 C HN 0.753 nan 8.230 nan 0.000 0.629 296 P HA 0.478 nan 4.420 nan 0.000 0.270 296 P C 0.500 177.856 177.300 0.093 0.000 1.223 296 P CA 0.759 63.797 63.100 -0.102 0.000 0.785 296 P CB 0.500 32.162 31.700 -0.063 0.000 0.923 297 G N -0.895 108.110 108.800 0.341 0.000 3.058 297 G HA2 0.672 4.626 3.960 -0.010 0.000 0.282 297 G HA3 0.672 4.626 3.960 -0.010 0.000 0.282 297 G C -0.359 174.564 174.900 0.038 0.000 1.248 297 G CA -0.441 44.730 45.100 0.117 0.000 0.822 297 G HN 0.792 nan 8.290 nan 0.000 0.579 298 G N -1.173 107.667 108.800 0.067 0.000 2.814 298 G HA2 -0.093 3.861 3.960 -0.010 0.000 0.677 298 G HA3 -0.093 3.861 3.960 -0.010 0.000 0.677 298 G C 0.833 175.787 174.900 0.090 0.000 1.429 298 G CA 0.724 45.931 45.100 0.178 0.000 0.868 298 G HN 0.990 nan 8.290 nan 0.000 0.553 299 R N -0.048 120.479 120.500 0.046 0.000 2.073 299 R HA -0.051 4.282 4.340 -0.010 0.000 0.234 299 R C 2.732 179.045 176.300 0.020 0.000 1.134 299 R CA 2.234 58.347 56.100 0.022 0.000 0.952 299 R CB -0.346 29.958 30.300 0.007 0.000 0.850 299 R HN 0.757 nan 8.270 nan 0.000 0.433 300 L N 1.234 122.447 121.223 -0.017 0.000 2.046 300 L HA -0.142 4.192 4.340 -0.010 0.000 0.208 300 L C 2.491 179.392 176.870 0.051 0.000 1.077 300 L CA 1.872 56.715 54.840 0.006 0.000 0.747 300 L CB -0.600 41.447 42.059 -0.020 0.000 0.896 300 L HN 0.125 nan 8.230 nan 0.000 0.432 301 R N -0.771 119.769 120.500 0.067 0.000 2.081 301 R HA -0.140 4.194 4.340 -0.010 0.000 0.235 301 R C 2.024 178.370 176.300 0.075 0.000 1.131 301 R CA 1.967 58.119 56.100 0.087 0.000 0.960 301 R CB -0.426 29.931 30.300 0.096 0.000 0.856 301 R HN 0.325 nan 8.270 nan 0.000 0.436 302 M N 0.352 119.991 119.600 0.064 0.000 2.132 302 M HA -0.071 4.402 4.480 -0.010 0.000 0.263 302 M C 1.879 178.220 176.300 0.069 0.000 1.065 302 M CA 1.680 57.016 55.300 0.060 0.000 1.122 302 M CB -0.860 31.774 32.600 0.058 0.000 1.365 302 M HN 0.234 nan 8.290 nan 0.000 0.411 303 E N -0.422 119.819 120.200 0.069 0.000 2.150 303 E HA -0.140 4.203 4.350 -0.010 0.000 0.193 303 E C 2.235 178.885 176.600 0.084 0.000 0.985 303 E CA 0.607 57.048 56.400 0.069 0.000 0.814 303 E CB -0.015 29.720 29.700 0.060 0.000 0.752 303 E HN 0.374 nan 8.360 nan 0.000 0.466 304 R N 0.569 121.125 120.500 0.094 0.000 2.066 304 R HA -0.079 4.255 4.340 -0.010 0.000 0.232 304 R C 2.451 178.841 176.300 0.149 0.000 1.131 304 R CA 0.923 57.096 56.100 0.121 0.000 0.955 304 R CB -0.572 29.800 30.300 0.121 0.000 0.851 304 R HN 0.263 nan 8.270 nan 0.000 0.432 305 L N 0.284 121.586 121.223 0.132 0.000 2.093 305 L HA -0.098 4.236 4.340 -0.010 0.000 0.208 305 L C 2.516 179.459 176.870 0.122 0.000 1.085 305 L CA 0.906 55.824 54.840 0.130 0.000 0.755 305 L CB -0.475 41.614 42.059 0.048 0.000 0.904 305 L HN 0.097 nan 8.230 nan 0.000 0.435 306 I N 0.256 120.886 120.570 0.100 0.000 2.163 306 I HA -0.333 3.830 4.170 -0.010 0.000 0.243 306 I C 2.122 178.318 176.117 0.131 0.000 1.085 306 I CA 1.438 62.796 61.300 0.096 0.000 1.347 306 I CB -0.313 37.724 38.000 0.062 0.000 1.044 306 I HN 0.244 nan 8.210 nan 0.000 0.408 307 D N 0.598 121.084 120.400 0.144 0.000 2.149 307 D HA -0.148 4.486 4.640 -0.010 0.000 0.198 307 D C 2.291 178.783 176.300 0.319 0.000 0.990 307 D CA 1.141 55.277 54.000 0.227 0.000 0.839 307 D CB -0.198 40.772 40.800 0.283 0.000 0.948 307 D HN 0.258 nan 8.370 nan 0.000 0.460 308 L N -0.242 121.142 121.223 0.268 0.000 2.083 308 L HA -0.146 4.188 4.340 -0.010 0.000 0.209 308 L C 2.344 179.359 176.870 0.242 0.000 1.083 308 L CA 0.579 55.584 54.840 0.275 0.000 0.752 308 L CB -0.235 42.007 42.059 0.304 0.000 0.899 308 L HN 0.006 nan 8.230 nan 0.000 0.433 309 V N -0.876 119.159 119.914 0.201 0.000 2.346 309 V HA -0.258 3.855 4.120 -0.010 0.000 0.244 309 V C 2.183 178.359 176.094 0.136 0.000 1.037 309 V CA 1.492 63.889 62.300 0.161 0.000 1.029 309 V CB -0.536 31.366 31.823 0.132 0.000 0.663 309 V HN 0.289 nan 8.190 nan 0.000 0.454 310 F N 0.497 120.424 119.950 -0.038 0.000 2.120 310 F HA -0.234 4.287 4.527 -0.011 0.000 0.300 310 F C 1.924 177.602 175.800 -0.203 0.000 1.095 310 F CA 1.750 59.642 58.000 -0.179 0.000 1.249 310 F CB -0.276 38.510 39.000 -0.358 0.000 0.995 310 F HN 0.225 nan 8.300 nan 0.000 0.480 311 Y N 1.074 121.440 120.300 0.110 0.000 2.462 311 Y HA 0.185 4.729 4.550 -0.011 0.000 0.293 311 Y C 0.670 176.572 175.900 0.002 0.000 1.195 311 Y CA -0.372 57.736 58.100 0.012 0.000 1.276 311 Y CB -1.006 37.524 38.460 0.117 0.000 1.082 311 Y HN 0.045 nan 8.280 nan 0.000 0.514 312 K N -0.486 119.980 120.400 0.109 0.000 3.096 312 K HA -0.259 4.055 4.320 -0.010 0.000 0.266 312 K C 0.706 177.380 176.600 0.122 0.000 1.043 312 K CA 0.207 56.550 56.287 0.094 0.000 0.758 312 K CB -0.831 31.694 32.500 0.042 0.000 1.260 312 K HN 0.250 nan 8.250 nan 0.000 0.481 313 R N 0.082 120.678 120.500 0.161 0.000 2.153 313 R HA 0.088 4.421 4.340 -0.010 0.000 0.218 313 R C 1.163 177.560 176.300 0.162 0.000 1.072 313 R CA 0.786 56.971 56.100 0.142 0.000 0.990 313 R CB 0.111 30.503 30.300 0.153 0.000 0.889 313 R HN 0.285 nan 8.270 nan 0.000 0.452 314 V N 0.825 120.867 119.914 0.213 0.000 3.012 314 V HA 0.341 4.455 4.120 -0.010 0.000 0.307 314 V C -1.967 174.290 176.094 0.272 0.000 1.166 314 V CA -1.002 61.465 62.300 0.279 0.000 0.974 314 V CB 2.735 34.780 31.823 0.369 0.000 1.040 314 V HN 0.042 nan 8.190 nan 0.000 0.428 315 D N 6.216 126.842 120.400 0.377 0.000 2.446 315 D HA 0.568 5.202 4.640 -0.010 0.000 0.251 315 D C -2.064 174.482 176.300 0.411 0.000 1.137 315 D CA -1.987 52.215 54.000 0.336 0.000 0.890 315 D CB 2.252 43.251 40.800 0.332 0.000 1.071 315 D HN 0.387 nan 8.370 nan 0.000 0.528 316 P HA 0.005 nan 4.420 nan 0.000 0.249 316 P C 1.063 178.462 177.300 0.164 0.000 1.229 316 P CA 0.235 63.456 63.100 0.202 0.000 0.788 316 P CB 0.113 31.847 31.700 0.058 0.000 1.072 317 S N 0.056 115.833 115.700 0.129 0.000 2.423 317 S HA -0.104 4.359 4.470 -0.010 0.000 0.231 317 S C 1.733 176.345 174.600 0.020 0.000 1.014 317 S CA 0.670 58.901 58.200 0.051 0.000 0.965 317 S CB -0.708 62.503 63.200 0.020 0.000 0.785 317 S HN -0.007 nan 8.310 nan 0.000 0.495 318 K N 1.839 122.253 120.400 0.024 0.000 2.280 318 K HA 0.167 4.480 4.320 -0.010 0.000 0.202 318 K C 1.877 178.508 176.600 0.052 0.000 1.047 318 K CA 0.572 56.812 56.287 -0.079 0.000 0.942 318 K CB -0.918 31.364 32.500 -0.363 0.000 0.739 318 K HN 0.475 nan 8.250 nan 0.000 0.457 319 L N 0.781 122.093 121.223 0.149 0.000 2.265 319 L HA -0.072 4.262 4.340 -0.010 0.000 0.215 319 L C 0.633 177.531 176.870 0.047 0.000 1.117 319 L CA 0.381 55.287 54.840 0.109 0.000 0.782 319 L CB -0.262 41.843 42.059 0.078 0.000 0.914 319 L HN -0.202 nan 8.230 nan 0.000 0.441 320 V N 0.664 120.590 119.914 0.021 0.000 2.339 320 V HA 0.035 4.149 4.120 -0.010 0.000 0.261 320 V C 1.318 177.400 176.094 -0.020 0.000 1.058 320 V CA 0.428 62.726 62.300 -0.003 0.000 0.897 320 V CB 0.704 32.515 31.823 -0.019 0.000 1.052 320 V HN 0.371 nan 8.190 nan 0.000 0.480 321 T N 0.539 115.111 114.554 0.029 0.000 3.037 321 T HA 0.130 4.473 4.350 -0.010 0.000 0.252 321 T C 0.486 175.118 174.700 -0.114 0.000 1.073 321 T CA 0.408 62.517 62.100 0.015 0.000 1.091 321 T CB 0.029 68.980 68.868 0.139 0.000 0.935 321 T HN 0.587 nan 8.240 nan 0.000 0.488 322 H N 0.161 119.102 119.070 -0.215 0.000 2.609 322 H HA 0.720 5.270 4.556 -0.009 0.000 0.344 322 H C -1.242 173.750 175.328 -0.560 0.000 1.040 322 H CA -0.877 54.919 56.048 -0.419 0.000 1.216 322 H CB 1.962 31.452 29.762 -0.453 0.000 1.529 322 H HN 0.041 nan 8.280 nan 0.000 0.519 323 V N 4.394 123.979 119.914 -0.548 0.000 2.531 323 V HA 0.425 4.539 4.120 -0.010 0.000 0.301 323 V C -0.916 174.867 176.094 -0.518 0.000 1.034 323 V CA -0.760 61.272 62.300 -0.447 0.000 0.865 323 V CB 0.799 32.508 31.823 -0.190 0.000 0.995 323 V HN 0.488 nan 8.190 nan 0.000 0.424 324 F N 2.575 122.538 119.950 0.021 0.000 2.538 324 F HA 0.696 5.216 4.527 -0.011 0.000 0.325 324 F C 0.508 176.312 175.800 0.007 0.000 1.066 324 F CA -1.104 56.901 58.000 0.008 0.000 0.946 324 F CB 1.757 40.755 39.000 -0.004 0.000 1.199 324 F HN 0.257 nan 8.300 nan 0.000 0.473 325 R N 0.922 121.548 120.500 0.211 0.000 2.407 325 R HA 0.720 5.053 4.340 -0.010 0.000 0.303 325 R C -0.449 175.912 176.300 0.102 0.000 0.981 325 R CA -0.853 55.320 56.100 0.122 0.000 0.905 325 R CB 1.539 31.888 30.300 0.082 0.000 1.099 325 R HN 0.936 nan 8.270 nan 0.000 0.459 326 G N 2.064 110.921 108.800 0.096 0.000 3.187 326 G HA2 -0.201 3.753 3.960 -0.010 0.000 0.682 326 G HA3 -0.201 3.753 3.960 -0.010 0.000 0.682 326 G C -0.225 174.746 174.900 0.120 0.000 1.266 326 G CA -0.826 44.328 45.100 0.090 0.000 0.902 326 G HN 0.529 nan 8.290 nan 0.000 0.589 327 F N 1.696 121.634 119.950 -0.021 0.000 2.087 327 F HA -0.140 4.381 4.527 -0.009 0.000 0.299 327 F C 2.169 177.978 175.800 0.014 0.000 1.100 327 F CA 2.713 60.712 58.000 -0.003 0.000 1.226 327 F CB 0.122 39.094 39.000 -0.046 0.000 0.983 327 F HN 0.509 nan 8.300 nan 0.000 0.479 328 D N -0.280 120.063 120.400 -0.094 0.000 2.263 328 D HA -0.154 4.480 4.640 -0.010 0.000 0.208 328 D C 1.695 177.944 176.300 -0.085 0.000 0.971 328 D CA 0.843 54.715 54.000 -0.213 0.000 0.867 328 D CB -0.561 40.101 40.800 -0.231 0.000 0.929 328 D HN 0.332 nan 8.370 nan 0.000 0.492 329 N N 0.500 119.137 118.700 -0.104 0.000 2.571 329 N HA 0.010 4.743 4.740 -0.010 0.000 0.189 329 N C 1.795 177.182 175.510 -0.205 0.000 1.154 329 N CA -0.043 52.913 53.050 -0.157 0.000 0.907 329 N CB 0.075 38.484 38.487 -0.131 0.000 0.977 329 N HN 0.324 nan 8.380 nan 0.000 0.449 330 I N 1.147 121.550 120.570 -0.278 0.000 2.151 330 I HA -0.331 3.833 4.170 -0.010 0.000 0.243 330 I C 2.445 178.116 176.117 -0.744 0.000 1.080 330 I CA 1.382 62.340 61.300 -0.570 0.000 1.339 330 I CB -0.154 37.367 38.000 -0.798 0.000 1.039 330 I HN 0.253 nan 8.210 nan 0.000 0.409 331 E N 1.425 121.141 120.200 -0.807 0.000 2.058 331 E HA -0.325 4.019 4.350 -0.010 0.000 0.194 331 E C 2.238 178.608 176.600 -0.383 0.000 0.997 331 E CA 1.753 57.574 56.400 -0.966 0.000 0.801 331 E CB -0.073 29.295 29.700 -0.554 0.000 0.746 331 E HN 0.322 nan 8.360 nan 0.000 0.450 332 K N -0.002 120.232 120.400 -0.277 0.000 2.032 332 K HA -0.190 4.123 4.320 -0.010 0.000 0.209 332 K C 2.064 178.570 176.600 -0.157 0.000 1.048 332 K CA 1.467 57.612 56.287 -0.236 0.000 0.927 332 K CB -0.273 31.984 32.500 -0.406 0.000 0.712 332 K HN 0.214 nan 8.250 nan 0.000 0.441 333 A N 0.332 123.086 122.820 -0.111 0.000 1.933 333 A HA -0.150 4.164 4.320 -0.010 0.000 0.218 333 A C 1.996 179.566 177.584 -0.023 0.000 1.175 333 A CA 1.274 53.337 52.037 0.043 0.000 0.628 333 A CB -0.752 18.304 19.000 0.094 0.000 0.814 333 A HN 0.524 nan 8.150 nan 0.000 0.444 334 F N 0.058 119.875 119.950 -0.222 0.000 2.102 334 F HA -0.181 4.340 4.527 -0.011 0.000 0.298 334 F C 2.147 177.928 175.800 -0.031 0.000 1.105 334 F CA 1.898 59.830 58.000 -0.113 0.000 1.239 334 F CB -0.108 38.801 39.000 -0.151 0.000 0.991 334 F HN 0.096 nan 8.300 nan 0.000 0.474 335 M N -0.383 119.261 119.600 0.073 0.000 2.296 335 M HA -0.123 4.351 4.480 -0.010 0.000 0.265 335 M C 2.118 178.348 176.300 -0.117 0.000 1.064 335 M CA 0.928 56.229 55.300 0.002 0.000 1.109 335 M CB -1.477 31.151 32.600 0.047 0.000 1.396 335 M HN 0.270 nan 8.290 nan 0.000 0.430 336 L N 0.565 121.719 121.223 -0.116 0.000 2.046 336 L HA -0.130 4.203 4.340 -0.010 0.000 0.208 336 L C 2.190 178.946 176.870 -0.189 0.000 1.077 336 L CA 1.696 56.455 54.840 -0.136 0.000 0.747 336 L CB -0.571 41.422 42.059 -0.111 0.000 0.896 336 L HN 0.217 nan 8.230 nan 0.000 0.432 337 M N -1.133 118.325 119.600 -0.237 0.000 2.296 337 M HA -0.180 4.294 4.480 -0.010 0.000 0.265 337 M C 2.139 178.268 176.300 -0.285 0.000 1.064 337 M CA 1.197 56.341 55.300 -0.261 0.000 1.109 337 M CB -1.034 31.386 32.600 -0.301 0.000 1.396 337 M HN 0.282 nan 8.290 nan 0.000 0.430 338 K N 1.382 121.585 120.400 -0.329 0.000 1.984 338 K HA -0.185 4.129 4.320 -0.010 0.000 0.209 338 K C 1.225 177.677 176.600 -0.245 0.000 1.046 338 K CA 2.112 58.198 56.287 -0.335 0.000 0.934 338 K CB 0.028 32.287 32.500 -0.402 0.000 0.717 338 K HN 0.342 nan 8.250 nan 0.000 0.438 339 D N 0.125 120.411 120.400 -0.191 0.000 2.323 339 D HA -0.051 4.583 4.640 -0.010 0.000 0.209 339 D C -0.376 175.856 176.300 -0.113 0.000 0.973 339 D CA 0.134 54.051 54.000 -0.139 0.000 0.874 339 D CB -0.167 40.570 40.800 -0.105 0.000 0.930 339 D HN 0.073 nan 8.370 nan 0.000 0.521 340 K N 1.216 121.540 120.400 -0.128 0.000 5.230 340 K HA -0.131 4.183 4.320 -0.010 0.000 0.331 340 K C -2.257 174.300 176.600 -0.071 0.000 0.863 340 K CA -0.069 56.153 56.287 -0.109 0.000 1.030 340 K CB -0.410 32.028 32.500 -0.104 0.000 1.845 340 K HN 0.245 nan 8.250 nan 0.000 0.404 341 P HA -0.038 nan 4.420 nan 0.000 0.271 341 P C 0.116 177.417 177.300 0.001 0.000 1.233 341 P CA -0.188 62.902 63.100 -0.016 0.000 0.789 341 P CB 0.681 32.392 31.700 0.018 0.000 0.951 342 K N 0.894 121.302 120.400 0.015 0.000 2.365 342 K HA -0.075 4.238 4.320 -0.010 0.000 0.199 342 K C 0.842 177.463 176.600 0.035 0.000 1.045 342 K CA 1.151 57.449 56.287 0.017 0.000 0.962 342 K CB -0.398 32.109 32.500 0.012 0.000 0.759 342 K HN 0.588 nan 8.250 nan 0.000 0.469 343 D N 0.278 120.716 120.400 0.063 0.000 2.342 343 D HA -0.006 4.627 4.640 -0.010 0.000 0.221 343 D C 0.357 176.754 176.300 0.162 0.000 1.101 343 D CA -0.335 53.716 54.000 0.086 0.000 0.837 343 D CB -0.379 40.463 40.800 0.069 0.000 0.938 343 D HN -0.033 nan 8.370 nan 0.000 0.508 344 L N 0.174 121.465 121.223 0.113 0.000 2.289 344 L HA 0.411 4.745 4.340 -0.010 0.000 0.285 344 L C 0.269 177.158 176.870 0.032 0.000 1.049 344 L CA -0.394 54.489 54.840 0.072 0.000 0.804 344 L CB 1.215 43.204 42.059 -0.117 0.000 1.195 344 L HN -0.112 nan 8.230 nan 0.000 0.428 345 I N 1.767 122.364 120.570 0.045 0.000 3.632 345 I HA 0.323 4.487 4.170 -0.010 0.000 0.246 345 I C -0.174 175.940 176.117 -0.005 0.000 1.125 345 I CA -0.304 61.011 61.300 0.024 0.000 1.519 345 I CB 0.263 38.293 38.000 0.050 0.000 1.555 345 I HN 0.463 nan 8.210 nan 0.000 0.452 346 K N 1.556 121.960 120.400 0.008 0.000 2.513 346 K HA 0.465 4.779 4.320 -0.010 0.000 0.251 346 K C -2.886 173.702 176.600 -0.019 0.000 0.939 346 K CA -1.986 54.291 56.287 -0.017 0.000 0.793 346 K CB 2.388 34.885 32.500 -0.006 0.000 1.241 346 K HN -0.207 nan 8.250 nan 0.000 0.431 347 P HA 0.400 nan 4.420 nan 0.000 0.293 347 P C -1.220 176.058 177.300 -0.038 0.000 1.291 347 P CA -0.773 62.288 63.100 -0.066 0.000 0.867 347 P CB 1.589 33.257 31.700 -0.054 0.000 1.074 348 V N 2.890 122.763 119.914 -0.068 0.000 2.656 348 V HA 0.364 4.478 4.120 -0.010 0.000 0.307 348 V C -0.255 175.838 176.094 -0.002 0.000 1.051 348 V CA -0.774 61.515 62.300 -0.019 0.000 0.893 348 V CB 2.486 34.297 31.823 -0.020 0.000 0.999 348 V HN 0.221 nan 8.190 nan 0.000 0.426 349 V N 5.833 125.780 119.914 0.054 0.000 2.398 349 V HA 0.503 4.617 4.120 -0.010 0.000 0.286 349 V C -0.102 176.043 176.094 0.084 0.000 1.026 349 V CA -0.446 61.908 62.300 0.091 0.000 0.868 349 V CB 1.662 33.528 31.823 0.073 0.000 0.982 349 V HN 0.645 nan 8.190 nan 0.000 0.443 350 I N 5.504 126.125 120.570 0.085 0.000 2.353 350 I HA 0.309 4.473 4.170 -0.010 0.000 0.293 350 I C 0.535 176.707 176.117 0.092 0.000 0.992 350 I CA -0.166 61.179 61.300 0.076 0.000 1.268 350 I CB 1.511 39.544 38.000 0.055 0.000 1.387 350 I HN 0.562 nan 8.210 nan 0.000 0.478 351 L N 6.005 127.284 121.223 0.094 0.000 2.766 351 L HA 0.507 4.841 4.340 -0.010 0.000 0.242 351 L C 0.579 177.482 176.870 0.056 0.000 1.136 351 L CA 0.023 54.924 54.840 0.101 0.000 0.933 351 L CB 0.105 42.248 42.059 0.141 0.000 1.241 351 L HN 0.657 nan 8.230 nan 0.000 0.522 352 A N 0.000 122.849 122.820 0.049 0.000 2.254 352 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 352 A CA 0.000 52.056 52.037 0.032 0.000 0.836 352 A CB 0.000 19.018 19.000 0.030 0.000 0.831 352 A HN 0.000 nan 8.150 nan 0.000 0.486